diff --git a/7vgs_D_C_A_sample_0_rmsd.json b/7vgs_D_C_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..9e29ebf92c2b1904650ff65f73b0b477e7942db1 --- /dev/null +++ b/7vgs_D_C_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "7vgs_D_C_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.662959337234497, + "cdr": 1.3383989334106445, + "framework": 1.5865936279296875, + "cdr_fw_aligned": 2.325028896331787 + }, + "num_pred_atoms": 3338, + "num_gt_atoms": 3236, + "num_aligned_atoms": 3165, + "alignment_coverage": { + "pred_coverage": 0.9481725584182145, + "gt_coverage": 0.9780593325092707, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.5050487518310547, + "cdr": 1.0506534576416016, + "framework": 1.4971709251403809, + "cdr_fw_aligned": 1.665858507156372, + "cdr1": 1.1512172222137451, + "cdr2": 0.873002290725708, + "cdr3": 0.4423779547214508, + "cdr1_fw_aligned": 1.6437983512878418, + "cdr2_fw_aligned": 1.9021116495132446, + "cdr3_fw_aligned": 1.3651338815689087, + "num_residues": 213, + "num_cdr_residues": 17 + }, + "light_chain": { + "chain_id": "C", + "total": 1.8208699226379395, + "cdr": 1.6261444091796875, + "framework": 1.6760163307189941, + "cdr_fw_aligned": 2.984199285507202, + "cdr1": 1.7273513078689575, + "cdr2": 1.1689177751541138, + "cdr3": 1.27607262134552, + "cdr1_fw_aligned": 3.7321765422821045, + "cdr2_fw_aligned": 1.9232616424560547, + "cdr3_fw_aligned": 2.257753610610962, + "num_residues": 218, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1687, + "num_gt_atoms": 1580, + "num_aligned_atoms": 1547 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1651, + "num_gt_atoms": 1656, + "num_aligned_atoms": 1618 + } +} \ No newline at end of file diff --git a/7vgs_D_C_A_sample_1_rmsd.json b/7vgs_D_C_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..a078e8be1f039297f440340e37b8d85223b3e00b --- /dev/null +++ b/7vgs_D_C_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "7vgs_D_C_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.358521282672882, + "cdr": 1.3042896389961243, + "framework": 1.3183705806732178, + "cdr_fw_aligned": 1.6707608103752136 + }, + "num_pred_atoms": 3338, + "num_gt_atoms": 3236, + "num_aligned_atoms": 3165, + "alignment_coverage": { + "pred_coverage": 0.9481725584182145, + "gt_coverage": 0.9780593325092707, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.3452106714248657, + "cdr": 1.0772204399108887, + "framework": 1.3441716432571411, + "cdr_fw_aligned": 1.379751443862915, + "cdr1": 1.0566407442092896, + "cdr2": 0.8801076412200928, + "cdr3": 0.48569008708000183, + "cdr1_fw_aligned": 1.426355004310608, + "cdr2_fw_aligned": 1.6648564338684082, + "cdr3_fw_aligned": 0.8054893612861633, + "num_residues": 213, + "num_cdr_residues": 17 + }, + "light_chain": { + "chain_id": "C", + "total": 1.3718318939208984, + "cdr": 1.5313588380813599, + "framework": 1.2925695180892944, + "cdr_fw_aligned": 1.9617701768875122, + "cdr1": 1.6331427097320557, + "cdr2": 1.1539688110351562, + "cdr3": 1.2343577146530151, + "cdr1_fw_aligned": 2.3533685207366943, + "cdr2_fw_aligned": 1.6214994192123413, + "cdr3_fw_aligned": 1.4922698736190796, + "num_residues": 218, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1687, + "num_gt_atoms": 1580, + "num_aligned_atoms": 1547 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1651, + "num_gt_atoms": 1656, + "num_aligned_atoms": 1618 + } +} \ No newline at end of file diff --git a/7vgs_D_C_A_sample_2_rmsd.json b/7vgs_D_C_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..d187b9a549786681af5059f94b9a6d287e7f5107 --- /dev/null +++ b/7vgs_D_C_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "7vgs_D_C_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.435387134552002, + "cdr": 1.329711675643921, + "framework": 1.3986337780952454, + "cdr_fw_aligned": 1.7159226536750793 + }, + "num_pred_atoms": 3338, + "num_gt_atoms": 3236, + "num_aligned_atoms": 3165, + "alignment_coverage": { + "pred_coverage": 0.9481725584182145, + "gt_coverage": 0.9780593325092707, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.350010633468628, + "cdr": 1.1414992809295654, + "framework": 1.3553522825241089, + "cdr_fw_aligned": 1.2924696207046509, + "cdr1": 1.1365302801132202, + "cdr2": 0.876579761505127, + "cdr3": 0.4502802789211273, + "cdr1_fw_aligned": 1.456764817237854, + "cdr2_fw_aligned": 1.4167784452438354, + "cdr3_fw_aligned": 0.7535629272460938, + "num_residues": 213, + "num_cdr_residues": 17 + }, + "light_chain": { + "chain_id": "C", + "total": 1.520763635635376, + "cdr": 1.5179240703582764, + "framework": 1.4419152736663818, + "cdr_fw_aligned": 2.139375686645508, + "cdr1": 1.5510989427566528, + "cdr2": 1.1376733779907227, + "cdr3": 1.2766594886779785, + "cdr1_fw_aligned": 2.5912375450134277, + "cdr2_fw_aligned": 1.7602320909500122, + "cdr3_fw_aligned": 1.5762728452682495, + "num_residues": 218, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1687, + "num_gt_atoms": 1580, + "num_aligned_atoms": 1547 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1651, + "num_gt_atoms": 1656, + "num_aligned_atoms": 1618 + } +} \ No newline at end of file diff --git a/7vgs_D_C_A_sample_2_rmsd_backbone.json b/7vgs_D_C_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e5dfc126839edba56e7f34df6f45aa527956b901 --- /dev/null +++ b/7vgs_D_C_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "7vgs_D_C_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.0895611345767975, + "cdr": 1.1585254669189453, + "framework": 1.0146204233169556, + "cdr_fw_aligned": 1.5894964933395386 + }, + "num_pred_atoms": 1788, + "num_gt_atoms": 1724, + "num_aligned_atoms": 1724, + "alignment_coverage": { + "pred_coverage": 0.9642058165548099, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 0.9413021206855774, + "cdr": 1.0417436361312866, + "framework": 0.9132009744644165, + "cdr_fw_aligned": 1.2449778318405151, + "cdr1": 0.893325924873352, + "cdr2": 0.8030256032943726, + "cdr3": 0.5028260350227356, + "cdr1_fw_aligned": 1.3364813327789307, + "cdr2_fw_aligned": 1.4017982482910156, + "cdr3_fw_aligned": 0.7168959975242615, + "num_residues": 213, + "num_cdr_residues": 17 + }, + "light_chain": { + "chain_id": "C", + "total": 1.2378201484680176, + "cdr": 1.275307297706604, + "framework": 1.1160398721694946, + "cdr_fw_aligned": 1.934015154838562, + "cdr1": 1.3257336616516113, + "cdr2": 0.9111639857292175, + "cdr3": 1.0256421566009521, + "cdr1_fw_aligned": 2.3588738441467285, + "cdr2_fw_aligned": 1.6660701036453247, + "cdr3_fw_aligned": 1.2045522928237915, + "num_residues": 218, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 916, + "num_gt_atoms": 852, + "num_aligned_atoms": 852 + }, + "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/7vgs_D_C_A_sample_3_rmsd.json b/7vgs_D_C_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..bec4f29ddbcc99a10537b4dc8d93054772705d93 --- /dev/null +++ b/7vgs_D_C_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "7vgs_D_C_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.4312745928764343, + "cdr": 1.3380232453346252, + "framework": 1.3988786339759827, + "cdr_fw_aligned": 1.6946553587913513 + }, + "num_pred_atoms": 3338, + "num_gt_atoms": 3236, + "num_aligned_atoms": 3165, + "alignment_coverage": { + "pred_coverage": 0.9481725584182145, + "gt_coverage": 0.9780593325092707, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.4679468870162964, + "cdr": 1.0805684328079224, + "framework": 1.4677457809448242, + "cdr_fw_aligned": 1.527007818222046, + "cdr1": 1.0762839317321777, + "cdr2": 0.9702132344245911, + "cdr3": 0.40895724296569824, + "cdr1_fw_aligned": 1.7997376918792725, + "cdr2_fw_aligned": 1.6173863410949707, + "cdr3_fw_aligned": 0.770265519618988, + "num_residues": 213, + "num_cdr_residues": 17 + }, + "light_chain": { + "chain_id": "C", + "total": 1.3946022987365723, + "cdr": 1.5954780578613281, + "framework": 1.3300114870071411, + "cdr_fw_aligned": 1.8623028993606567, + "cdr1": 1.6596031188964844, + "cdr2": 1.1604772806167603, + "cdr3": 1.2626166343688965, + "cdr1_fw_aligned": 2.2643890380859375, + "cdr2_fw_aligned": 1.3071038722991943, + "cdr3_fw_aligned": 1.495376706123352, + "num_residues": 218, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1687, + "num_gt_atoms": 1580, + "num_aligned_atoms": 1547 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1651, + "num_gt_atoms": 1656, + "num_aligned_atoms": 1618 + } +} \ No newline at end of file diff --git a/7vgs_D_C_A_sample_3_rmsd_backbone.json b/7vgs_D_C_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..5be7a7c7e524158683fcc616dea9dbd78098b620 --- /dev/null +++ b/7vgs_D_C_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "7vgs_D_C_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.046052098274231, + "cdr": 1.1459735333919525, + "framework": 0.9733392894268036, + "cdr_fw_aligned": 1.524975061416626 + }, + "num_pred_atoms": 1788, + "num_gt_atoms": 1724, + "num_aligned_atoms": 1724, + "alignment_coverage": { + "pred_coverage": 0.9642058165548099, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.0512429475784302, + "cdr": 0.9311372637748718, + "framework": 1.0221939086914062, + "cdr_fw_aligned": 1.41878080368042, + "cdr1": 0.848312258720398, + "cdr2": 0.7996158003807068, + "cdr3": 0.39255326986312866, + "cdr1_fw_aligned": 1.7141623497009277, + "cdr2_fw_aligned": 1.405328631401062, + "cdr3_fw_aligned": 0.6712279915809631, + "num_residues": 213, + "num_cdr_residues": 17 + }, + "light_chain": { + "chain_id": "C", + "total": 1.0408612489700317, + "cdr": 1.3608098030090332, + "framework": 0.9244846701622009, + "cdr_fw_aligned": 1.631169319152832, + "cdr1": 1.413924217224121, + "cdr2": 0.9260064959526062, + "cdr3": 1.0541584491729736, + "cdr1_fw_aligned": 1.9812450408935547, + "cdr2_fw_aligned": 1.1827232837677002, + "cdr3_fw_aligned": 1.2387573719024658, + "num_residues": 218, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 916, + "num_gt_atoms": 852, + "num_aligned_atoms": 852 + }, + "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/8euq_C_D_AB_sample_3_rmsd_backbone.json b/8euq_C_D_AB_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e73ef59a0cb1d03fec0868925a1eb0a818c60a6b --- /dev/null +++ b/8euq_C_D_AB_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8euq_C_D_AB_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.790304183959961, + "cdr": 0.7311672270298004, + "framework": 2.6581884622573853, + "cdr_fw_aligned": 4.186354875564575 + }, + "num_pred_atoms": 1748, + "num_gt_atoms": 1736, + "num_aligned_atoms": 1736, + "alignment_coverage": { + "pred_coverage": 0.9931350114416476, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 3.035787582397461, + "cdr": 0.9997414350509644, + "framework": 2.9454517364501953, + "cdr_fw_aligned": 4.212186813354492, + "cdr1": 0.24566985666751862, + "cdr2": 0.19024474918842316, + "cdr3": 1.1801398992538452, + "cdr1_fw_aligned": 5.140782356262207, + "cdr2_fw_aligned": 4.510644435882568, + "cdr3_fw_aligned": 3.404608964920044, + "num_residues": 222, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 2.544820785522461, + "cdr": 0.4625930190086365, + "framework": 2.370925188064575, + "cdr_fw_aligned": 4.160522937774658, + "cdr1": 0.3023740351200104, + "cdr2": 0.472385436296463, + "cdr3": 0.3151302635669708, + "cdr1_fw_aligned": 4.767773151397705, + "cdr2_fw_aligned": 3.3467464447021484, + "cdr3_fw_aligned": 3.928737163543701, + "num_residues": 212, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 892, + "num_gt_atoms": 888, + "num_aligned_atoms": 888 + }, + "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/8q7o_A__C_sample_0_rmsd.json b/8q7o_A__C_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..2195a19208bb84a7b8d12f26a56a84a85f2db1f7 --- /dev/null +++ b/8q7o_A__C_sample_0_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8q7o_A__C_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.1773701906204224, + "cdr": 1.1242225170135498, + "framework": 1.16316556930542, + "cdr_fw_aligned": 1.317596197128296 + }, + "num_pred_atoms": 894, + "num_gt_atoms": 904, + "num_aligned_atoms": 857, + "alignment_coverage": { + "pred_coverage": 0.9586129753914989, + "gt_coverage": 0.9480088495575221, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 1.1773701906204224, + "cdr": 1.1242225170135498, + "framework": 1.16316556930542, + "cdr_fw_aligned": 1.317596197128296, + "cdr1": 0.6244728565216064, + "cdr2": 0.21805107593536377, + "cdr3": 1.0764708518981934, + "cdr1_fw_aligned": 1.266671061515808, + "cdr2_fw_aligned": 0.6990803480148315, + "cdr3_fw_aligned": 1.5007662773132324, + "num_residues": 120, + "num_cdr_residues": 23 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 894, + "num_gt_atoms": 904, + "num_aligned_atoms": 857 + } +} \ No newline at end of file diff --git a/8q7o_A__C_sample_1_rmsd.json b/8q7o_A__C_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..c806efca4e9339ec4daa777190fbe67a77e0ff1a --- /dev/null +++ b/8q7o_A__C_sample_1_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8q7o_A__C_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.0353796482086182, + "cdr": 1.096774935722351, + "framework": 1.0015270709991455, + "cdr_fw_aligned": 1.2560040950775146 + }, + "num_pred_atoms": 894, + "num_gt_atoms": 904, + "num_aligned_atoms": 857, + "alignment_coverage": { + "pred_coverage": 0.9586129753914989, + "gt_coverage": 0.9480088495575221, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 1.0353796482086182, + "cdr": 1.096774935722351, + "framework": 1.0015270709991455, + "cdr_fw_aligned": 1.2560040950775146, + "cdr1": 0.571321964263916, + "cdr2": 0.26180002093315125, + "cdr3": 0.9099993705749512, + "cdr1_fw_aligned": 1.1843845844268799, + "cdr2_fw_aligned": 0.896180272102356, + "cdr3_fw_aligned": 1.3944824934005737, + "num_residues": 120, + "num_cdr_residues": 23 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 894, + "num_gt_atoms": 904, + "num_aligned_atoms": 857 + } +} \ No newline at end of file diff --git a/8q7o_A__C_sample_2_rmsd.json b/8q7o_A__C_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..a863daead2ce289d1cfad1a3097c9e34eced6f4c --- /dev/null +++ b/8q7o_A__C_sample_2_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8q7o_A__C_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.0850692987442017, + "cdr": 0.9522493481636047, + "framework": 1.0643675327301025, + "cdr_fw_aligned": 1.315994381904602 + }, + "num_pred_atoms": 894, + "num_gt_atoms": 904, + "num_aligned_atoms": 857, + "alignment_coverage": { + "pred_coverage": 0.9586129753914989, + "gt_coverage": 0.9480088495575221, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 1.0850692987442017, + "cdr": 0.9522493481636047, + "framework": 1.0643675327301025, + "cdr_fw_aligned": 1.315994381904602, + "cdr1": 0.5519526600837708, + "cdr2": 0.352696031332016, + "cdr3": 0.8607369661331177, + "cdr1_fw_aligned": 0.6158458590507507, + "cdr2_fw_aligned": 0.6726597547531128, + "cdr3_fw_aligned": 1.6941466331481934, + "num_residues": 120, + "num_cdr_residues": 23 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 894, + "num_gt_atoms": 904, + "num_aligned_atoms": 857 + } +} \ No newline at end of file diff --git a/8q7s_F__D_sample_4_rmsd.json b/8q7s_F__D_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..074c4d9fabfc0fdd0a77a4140f6e6d84ae3330c2 --- /dev/null +++ b/8q7s_F__D_sample_4_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8q7s_F__D_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.7368782758712769, + "cdr": 2.7580783367156982, + "framework": 1.0290225744247437, + "cdr_fw_aligned": 3.281179666519165 + }, + "num_pred_atoms": 949, + "num_gt_atoms": 966, + "num_aligned_atoms": 916, + "alignment_coverage": { + "pred_coverage": 0.9652265542676501, + "gt_coverage": 0.94824016563147, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "F", + "total": 1.7368782758712769, + "cdr": 2.7580783367156982, + "framework": 1.0290225744247437, + "cdr_fw_aligned": 3.281179666519165, + "cdr1": 3.5454726219177246, + "cdr2": 0.6577895283699036, + "cdr3": 1.9515950679779053, + "cdr1_fw_aligned": 6.060519218444824, + "cdr2_fw_aligned": 1.2301565408706665, + "cdr3_fw_aligned": 2.146897077560425, + "num_residues": 128, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 949, + "num_gt_atoms": 966, + "num_aligned_atoms": 916 + } +} \ No newline at end of file diff --git a/8q94_C__A_sample_2_rmsd_backbone.json b/8q94_C__A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..7a070b16c2b785ad9e55d570272f62168a2e09eb --- /dev/null +++ b/8q94_C__A_sample_2_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8q94_C__A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.2664523124694824, + "cdr": 1.7052417993545532, + "framework": 0.8325212597846985, + "cdr_fw_aligned": 2.1946804523468018 + }, + "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": 1.2664523124694824, + "cdr": 1.7052417993545532, + "framework": 0.8325212597846985, + "cdr_fw_aligned": 2.1946804523468018, + "cdr1": 1.6662813425064087, + "cdr2": 0.33242493867874146, + "cdr3": 1.1826412677764893, + "cdr1_fw_aligned": 3.53629732131958, + "cdr2_fw_aligned": 1.0535943508148193, + "cdr3_fw_aligned": 1.7760660648345947, + "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/8q94_C__A_sample_3_rmsd_backbone.json b/8q94_C__A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e6bfae9433ddf3a1be72ea5e0bbfde3ddf5c3b0f --- /dev/null +++ b/8q94_C__A_sample_3_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8q94_C__A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.496404767036438, + "cdr": 2.0568909645080566, + "framework": 0.8651372790336609, + "cdr_fw_aligned": 2.7660210132598877 + }, + "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": 1.496404767036438, + "cdr": 2.0568909645080566, + "framework": 0.8651372790336609, + "cdr_fw_aligned": 2.7660210132598877, + "cdr1": 1.8270180225372314, + "cdr2": 0.44214731454849243, + "cdr3": 1.7669546604156494, + "cdr1_fw_aligned": 3.961359977722168, + "cdr2_fw_aligned": 1.0288137197494507, + "cdr3_fw_aligned": 2.6019227504730225, + "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/8qf5_G__H_sample_0_rmsd_backbone.json b/8qf5_G__H_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..399adc4c408c49e34e7e32e09de3adbb36e5ea5a --- /dev/null +++ b/8qf5_G__H_sample_0_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8qf5_G__H_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.673441171646118, + "cdr": 3.416404962539673, + "framework": 1.7019356489181519, + "cdr_fw_aligned": 5.700876712799072 + }, + "num_pred_atoms": 480, + "num_gt_atoms": 480, + "num_aligned_atoms": 480, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "G", + "total": 2.673441171646118, + "cdr": 3.416404962539673, + "framework": 1.7019356489181519, + "cdr_fw_aligned": 5.700876712799072, + "cdr1": 2.5101606845855713, + "cdr2": 0.15370367467403412, + "cdr3": 2.856877565383911, + "cdr1_fw_aligned": 3.2955498695373535, + "cdr2_fw_aligned": 0.5816899538040161, + "cdr3_fw_aligned": 7.983002185821533, + "num_residues": 120, + "num_cdr_residues": 22 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 480, + "num_gt_atoms": 480, + "num_aligned_atoms": 480 + } +} \ No newline at end of file diff --git a/8qf5_G__H_sample_1_rmsd_backbone.json b/8qf5_G__H_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..631c3fdfdc21fe4f05be71e466825ab972ce734c --- /dev/null +++ b/8qf5_G__H_sample_1_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8qf5_G__H_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.690310478210449, + "cdr": 3.3228752613067627, + "framework": 1.889823317527771, + "cdr_fw_aligned": 5.3700852394104 + }, + "num_pred_atoms": 480, + "num_gt_atoms": 480, + "num_aligned_atoms": 480, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "G", + "total": 2.690310478210449, + "cdr": 3.3228752613067627, + "framework": 1.889823317527771, + "cdr_fw_aligned": 5.3700852394104, + "cdr1": 2.4404611587524414, + "cdr2": 0.11884869635105133, + "cdr3": 2.970907211303711, + "cdr1_fw_aligned": 3.3532426357269287, + "cdr2_fw_aligned": 0.5240671634674072, + "cdr3_fw_aligned": 7.445460796356201, + "num_residues": 120, + "num_cdr_residues": 22 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 480, + "num_gt_atoms": 480, + "num_aligned_atoms": 480 + } +} \ No newline at end of file diff --git a/8qf5_G__H_sample_4_rmsd.json b/8qf5_G__H_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..8d57a16773775b27665632620c46db222f928ea0 --- /dev/null +++ b/8qf5_G__H_sample_4_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8qf5_G__H_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.941721200942993, + "cdr": 4.029792785644531, + "framework": 1.9948500394821167, + "cdr_fw_aligned": 6.555598735809326 + }, + "num_pred_atoms": 875, + "num_gt_atoms": 894, + "num_aligned_atoms": 862, + "alignment_coverage": { + "pred_coverage": 0.9851428571428571, + "gt_coverage": 0.9642058165548099, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 2.941721200942993, + "cdr": 4.029792785644531, + "framework": 1.9948500394821167, + "cdr_fw_aligned": 6.555598735809326, + "cdr1": 1.6371310949325562, + "cdr2": 0.2326197326183319, + "cdr3": 3.5641465187072754, + "cdr1_fw_aligned": 3.1300671100616455, + "cdr2_fw_aligned": 0.6169722676277161, + "cdr3_fw_aligned": 9.140729904174805, + "num_residues": 120, + "num_cdr_residues": 22 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 875, + "num_gt_atoms": 894, + "num_aligned_atoms": 862 + } +} \ No newline at end of file diff --git a/8qot_B__A_sample_1_rmsd_backbone.json b/8qot_B__A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..3bad4f7a55b44e71876e7e398e65e4c53a2a9db8 --- /dev/null +++ b/8qot_B__A_sample_1_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8qot_B__A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.595180630683899, + "cdr": 2.0300934314727783, + "framework": 0.9194503426551819, + "cdr_fw_aligned": 3.4277727603912354 + }, + "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": 1.595180630683899, + "cdr": 2.0300934314727783, + "framework": 0.9194503426551819, + "cdr_fw_aligned": 3.4277727603912354, + "cdr1": 0.9408596158027649, + "cdr2": 0.25765669345855713, + "cdr3": 1.0667006969451904, + "cdr1_fw_aligned": 1.8019829988479614, + "cdr2_fw_aligned": 0.9007869362831116, + "cdr3_fw_aligned": 4.400404930114746, + "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/8qot_B__A_sample_4_rmsd.json b/8qot_B__A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..1a5071b4fa511ca032cd5cc23c1247d695a44899 --- /dev/null +++ b/8qot_B__A_sample_4_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8qot_B__A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.4102962017059326, + "cdr": 2.068302631378174, + "framework": 1.120225191116333, + "cdr_fw_aligned": 2.4115731716156006 + }, + "num_pred_atoms": 1262, + "num_gt_atoms": 948, + "num_aligned_atoms": 896, + "alignment_coverage": { + "pred_coverage": 0.7099841521394612, + "gt_coverage": 0.9451476793248945, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.4102962017059326, + "cdr": 2.068302631378174, + "framework": 1.120225191116333, + "cdr_fw_aligned": 2.4115731716156006, + "cdr1": 2.8945629596710205, + "cdr2": 0.7666347622871399, + "cdr3": 1.8467696905136108, + "cdr1_fw_aligned": 3.236269235610962, + "cdr2_fw_aligned": 1.4262526035308838, + "cdr3_fw_aligned": 2.258452892303467, + "num_residues": 125, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1262, + "num_gt_atoms": 948, + "num_aligned_atoms": 896 + } +} \ No newline at end of file diff --git a/8qq0_E_D_A_sample_4_rmsd_backbone.json b/8qq0_E_D_A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..a120269052557d2226eb4f7d862f4240547b7696 --- /dev/null +++ b/8qq0_E_D_A_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8qq0_E_D_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.5115668773651123, + "cdr": 2.1457125544548035, + "framework": 0.9407743811607361, + "cdr_fw_aligned": 2.492594599723816 + }, + "num_pred_atoms": 1780, + "num_gt_atoms": 924, + "num_aligned_atoms": 924, + "alignment_coverage": { + "pred_coverage": 0.5191011235955056, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.021489143371582, + "cdr": 1.2435272932052612, + "framework": 0.8890986442565918, + "cdr_fw_aligned": 1.4493894577026367, + "cdr1": 0.5539823770523071, + "cdr2": 0.36328721046447754, + "cdr3": 1.388440489768982, + "cdr1_fw_aligned": 1.1920840740203857, + "cdr2_fw_aligned": 1.004915714263916, + "cdr3_fw_aligned": 1.7234231233596802, + "num_residues": 120, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "D", + "total": 2.0016446113586426, + "cdr": 3.0478978157043457, + "framework": 0.9924501180648804, + "cdr_fw_aligned": 3.535799741744995, + "cdr1": 4.024781703948975, + "cdr2": 0.46001458168029785, + "cdr3": 0.682934582233429, + "cdr1_fw_aligned": 4.777120590209961, + "cdr2_fw_aligned": 1.2182672023773193, + "cdr3_fw_aligned": 2.4015719890594482, + "num_residues": 111, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 916, + "num_gt_atoms": 480, + "num_aligned_atoms": 480 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 864, + "num_gt_atoms": 444, + "num_aligned_atoms": 444 + } +} \ No newline at end of file diff --git a/8qz1_C__B_sample_0_rmsd_backbone.json b/8qz1_C__B_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..3bd245e9f20a9f463d04596ebda1df60d1c36bac --- /dev/null +++ b/8qz1_C__B_sample_0_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8qz1_C__B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.4423977136611938, + "cdr": 1.7142231464385986, + "framework": 1.1963517665863037, + "cdr_fw_aligned": 2.2262327671051025 + }, + "num_pred_atoms": 544, + "num_gt_atoms": 516, + "num_aligned_atoms": 516, + "alignment_coverage": { + "pred_coverage": 0.9485294117647058, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.4423977136611938, + "cdr": 1.7142231464385986, + "framework": 1.1963517665863037, + "cdr_fw_aligned": 2.2262327671051025, + "cdr1": 2.2740330696105957, + "cdr2": 0.27347368001937866, + "cdr3": 0.8990104794502258, + "cdr1_fw_aligned": 3.6814827919006348, + "cdr2_fw_aligned": 2.148270845413208, + "cdr3_fw_aligned": 1.2395342588424683, + "num_residues": 129, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 544, + "num_gt_atoms": 516, + "num_aligned_atoms": 516 + } +} \ No newline at end of file diff --git a/8qz1_C__B_sample_1_rmsd_backbone.json b/8qz1_C__B_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..d30943d67bafe0ee7b8bcda460bbd8e56fbdbf40 --- /dev/null +++ b/8qz1_C__B_sample_1_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8qz1_C__B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.4146215915679932, + "cdr": 1.6921309232711792, + "framework": 1.1267573833465576, + "cdr_fw_aligned": 2.3786802291870117 + }, + "num_pred_atoms": 544, + "num_gt_atoms": 516, + "num_aligned_atoms": 516, + "alignment_coverage": { + "pred_coverage": 0.9485294117647058, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.4146215915679932, + "cdr": 1.6921309232711792, + "framework": 1.1267573833465576, + "cdr_fw_aligned": 2.3786802291870117, + "cdr1": 2.3711273670196533, + "cdr2": 0.23954015970230103, + "cdr3": 0.6767531037330627, + "cdr1_fw_aligned": 3.8491928577423096, + "cdr2_fw_aligned": 1.8825684785842896, + "cdr3_fw_aligned": 1.6227316856384277, + "num_residues": 129, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 544, + "num_gt_atoms": 516, + "num_aligned_atoms": 516 + } +} \ No newline at end of file diff --git a/8qz1_C__B_sample_2_rmsd.json b/8qz1_C__B_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..bdc1f83e462affac7511eb3bac213267f677d329 --- /dev/null +++ b/8qz1_C__B_sample_2_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8qz1_C__B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.06589674949646, + "cdr": 2.3488197326660156, + "framework": 1.888395071029663, + "cdr_fw_aligned": 2.872861623764038 + }, + "num_pred_atoms": 1001, + "num_gt_atoms": 935, + "num_aligned_atoms": 890, + "alignment_coverage": { + "pred_coverage": 0.8891108891108891, + "gt_coverage": 0.9518716577540107, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 2.06589674949646, + "cdr": 2.3488197326660156, + "framework": 1.888395071029663, + "cdr_fw_aligned": 2.872861623764038, + "cdr1": 2.683589220046997, + "cdr2": 1.8858916759490967, + "cdr3": 1.0668790340423584, + "cdr1_fw_aligned": 4.0893425941467285, + "cdr2_fw_aligned": 3.7196810245513916, + "cdr3_fw_aligned": 1.7658294439315796, + "num_residues": 129, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1001, + "num_gt_atoms": 935, + "num_aligned_atoms": 890 + } +} \ No newline at end of file diff --git a/8qz1_C__B_sample_3_rmsd.json b/8qz1_C__B_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..13b049d6b18176fb832c10ea5bbb0b6c1ca338fa --- /dev/null +++ b/8qz1_C__B_sample_3_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8qz1_C__B_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.8475143909454346, + "cdr": 2.144542932510376, + "framework": 1.6070903539657593, + "cdr_fw_aligned": 2.870622396469116 + }, + "num_pred_atoms": 1001, + "num_gt_atoms": 935, + "num_aligned_atoms": 890, + "alignment_coverage": { + "pred_coverage": 0.8891108891108891, + "gt_coverage": 0.9518716577540107, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.8475143909454346, + "cdr": 2.144542932510376, + "framework": 1.6070903539657593, + "cdr_fw_aligned": 2.870622396469116, + "cdr1": 2.574702739715576, + "cdr2": 1.833541750907898, + "cdr3": 0.8709059953689575, + "cdr1_fw_aligned": 4.154860496520996, + "cdr2_fw_aligned": 3.742337226867676, + "cdr3_fw_aligned": 1.6868913173675537, + "num_residues": 129, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1001, + "num_gt_atoms": 935, + "num_aligned_atoms": 890 + } +} \ No newline at end of file diff --git a/8qz3_C__B_sample_4_rmsd.json b/8qz3_C__B_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..de9171c45975b5157ad31651b74066b7ba0d2501 --- /dev/null +++ b/8qz3_C__B_sample_4_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8qz3_C__B_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.1062566041946411, + "cdr": 1.4686578512191772, + "framework": 0.9756414890289307, + "cdr_fw_aligned": 1.5269060134887695 + }, + "num_pred_atoms": 1020, + "num_gt_atoms": 963, + "num_aligned_atoms": 913, + "alignment_coverage": { + "pred_coverage": 0.8950980392156863, + "gt_coverage": 0.9480789200415368, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.1062566041946411, + "cdr": 1.4686578512191772, + "framework": 0.9756414890289307, + "cdr_fw_aligned": 1.5269060134887695, + "cdr1": 1.7091394662857056, + "cdr2": 0.8566544055938721, + "cdr3": 1.111008644104004, + "cdr1_fw_aligned": 2.2866921424865723, + "cdr2_fw_aligned": 1.2700581550598145, + "cdr3_fw_aligned": 1.1876925230026245, + "num_residues": 127, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1020, + "num_gt_atoms": 963, + "num_aligned_atoms": 913 + } +} \ No newline at end of file diff --git a/8qz7_B__A_sample_2_rmsd_backbone.json b/8qz7_B__A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..2380c292ba2cf1eb5dd1f6ce66b5d232f258a6d8 --- /dev/null +++ b/8qz7_B__A_sample_2_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8qz7_B__A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.274806261062622, + "cdr": 1.9741671085357666, + "framework": 0.6586018204689026, + "cdr_fw_aligned": 2.5180811882019043 + }, + "num_pred_atoms": 544, + "num_gt_atoms": 496, + "num_aligned_atoms": 496, + "alignment_coverage": { + "pred_coverage": 0.9117647058823529, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.274806261062622, + "cdr": 1.9741671085357666, + "framework": 0.6586018204689026, + "cdr_fw_aligned": 2.5180811882019043, + "cdr1": 0.462242066860199, + "cdr2": 0.2373531013727188, + "cdr3": 1.8162425756454468, + "cdr1_fw_aligned": 1.3421369791030884, + "cdr2_fw_aligned": 0.4461183547973633, + "cdr3_fw_aligned": 3.221424102783203, + "num_residues": 124, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 544, + "num_gt_atoms": 496, + "num_aligned_atoms": 496 + } +} \ No newline at end of file diff --git a/8qz7_B__A_sample_3_rmsd_backbone.json b/8qz7_B__A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e83bbf146df313e9114fa1481af3b89e79077673 --- /dev/null +++ b/8qz7_B__A_sample_3_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8qz7_B__A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.159451961517334, + "cdr": 1.8478944301605225, + "framework": 0.6369379162788391, + "cdr_fw_aligned": 2.2482614517211914 + }, + "num_pred_atoms": 544, + "num_gt_atoms": 496, + "num_aligned_atoms": 496, + "alignment_coverage": { + "pred_coverage": 0.9117647058823529, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.159451961517334, + "cdr": 1.8478944301605225, + "framework": 0.6369379162788391, + "cdr_fw_aligned": 2.2482614517211914, + "cdr1": 0.3987036347389221, + "cdr2": 0.20389626920223236, + "cdr3": 1.8681106567382812, + "cdr1_fw_aligned": 0.7680609822273254, + "cdr2_fw_aligned": 0.4649021029472351, + "cdr3_fw_aligned": 2.932718515396118, + "num_residues": 124, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 544, + "num_gt_atoms": 496, + "num_aligned_atoms": 496 + } +} \ No newline at end of file diff --git a/8qz7_B__A_sample_4_rmsd.json b/8qz7_B__A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..1618106d3b1a3296a22cdda39225b159dc7e1d40 --- /dev/null +++ b/8qz7_B__A_sample_4_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8qz7_B__A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.5797408819198608, + "cdr": 2.4127917289733887, + "framework": 1.065209984779358, + "cdr_fw_aligned": 2.8828611373901367 + }, + "num_pred_atoms": 1016, + "num_gt_atoms": 911, + "num_aligned_atoms": 860, + "alignment_coverage": { + "pred_coverage": 0.8464566929133859, + "gt_coverage": 0.9440175631174533, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.5797408819198608, + "cdr": 2.4127917289733887, + "framework": 1.065209984779358, + "cdr_fw_aligned": 2.8828611373901367, + "cdr1": 1.7495596408843994, + "cdr2": 0.3072880506515503, + "cdr3": 2.1822755336761475, + "cdr1_fw_aligned": 2.252856969833374, + "cdr2_fw_aligned": 0.46580207347869873, + "cdr3_fw_aligned": 3.646892786026001, + "num_residues": 124, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1016, + "num_gt_atoms": 911, + "num_aligned_atoms": 860 + } +} \ No newline at end of file diff --git a/8r1c_H_L_A_sample_0_rmsd.json b/8r1c_H_L_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0c3081dc03d67c7e4ac75475474cb8f62e2b3142 --- /dev/null +++ b/8r1c_H_L_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8r1c_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.511606365442276, + "cdr": 2.369828909635544, + "framework": 1.0235251188278198, + "cdr_fw_aligned": 2.636938452720642 + }, + "num_pred_atoms": 1686, + "num_gt_atoms": 1726, + "num_aligned_atoms": 1647, + "alignment_coverage": { + "pred_coverage": 0.9768683274021353, + "gt_coverage": 0.9542294322132098, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.0375754833221436, + "cdr": 3.96990966796875, + "framework": 1.0252504348754883, + "cdr_fw_aligned": 4.372903347015381, + "cdr1": 0.7069905996322632, + "cdr2": 0.32963159680366516, + "cdr3": 4.945927143096924, + "cdr1_fw_aligned": 0.8283659815788269, + "cdr2_fw_aligned": 0.6413630247116089, + "cdr3_fw_aligned": 6.153926372528076, + "num_residues": 124, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 0.9856372475624084, + "cdr": 0.7697481513023376, + "framework": 1.0217998027801514, + "cdr_fw_aligned": 0.9009735584259033, + "cdr1": 0.6385877728462219, + "cdr2": 0.40847107768058777, + "cdr3": 0.8808740377426147, + "cdr1_fw_aligned": 0.8883970379829407, + "cdr2_fw_aligned": 0.7347796559333801, + "cdr3_fw_aligned": 1.0075104236602783, + "num_residues": 109, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 910, + "num_gt_atoms": 931, + "num_aligned_atoms": 896 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 776, + "num_gt_atoms": 795, + "num_aligned_atoms": 751 + } +} \ No newline at end of file diff --git a/8r1c_H_L_A_sample_1_rmsd.json b/8r1c_H_L_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..7043cfc1e2a05a23a39175e449a2f6ecac5309a5 --- /dev/null +++ b/8r1c_H_L_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8r1c_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.3872137367725372, + "cdr": 2.175700068473816, + "framework": 0.98814657330513, + "cdr_fw_aligned": 2.3271452486515045 + }, + "num_pred_atoms": 1686, + "num_gt_atoms": 1726, + "num_aligned_atoms": 1647, + "alignment_coverage": { + "pred_coverage": 0.9768683274021353, + "gt_coverage": 0.9542294322132098, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.817814588546753, + "cdr": 3.5731067657470703, + "framework": 0.9864282608032227, + "cdr_fw_aligned": 3.783198356628418, + "cdr1": 0.4819616973400116, + "cdr2": 0.29369282722473145, + "cdr3": 4.804322719573975, + "cdr1_fw_aligned": 0.693231463432312, + "cdr2_fw_aligned": 0.4434443712234497, + "cdr3_fw_aligned": 5.3294477462768555, + "num_residues": 124, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 0.9566128849983215, + "cdr": 0.7782933712005615, + "framework": 0.9898648858070374, + "cdr_fw_aligned": 0.8710921406745911, + "cdr1": 0.7312130928039551, + "cdr2": 0.41938793659210205, + "cdr3": 0.9047173857688904, + "cdr1_fw_aligned": 0.8565454483032227, + "cdr2_fw_aligned": 0.6115213632583618, + "cdr3_fw_aligned": 1.018966794013977, + "num_residues": 109, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 910, + "num_gt_atoms": 931, + "num_aligned_atoms": 896 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 776, + "num_gt_atoms": 795, + "num_aligned_atoms": 751 + } +} \ No newline at end of file diff --git a/8r1c_H_L_A_sample_2_rmsd.json b/8r1c_H_L_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..31c72781adfa82211467cac1c3062e59627bce34 --- /dev/null +++ b/8r1c_H_L_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8r1c_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.4820789694786072, + "cdr": 2.2592028081417084, + "framework": 1.0022649466991425, + "cdr_fw_aligned": 2.630149781703949 + }, + "num_pred_atoms": 1686, + "num_gt_atoms": 1726, + "num_aligned_atoms": 1647, + "alignment_coverage": { + "pred_coverage": 0.9768683274021353, + "gt_coverage": 0.9542294322132098, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.0069448947906494, + "cdr": 3.915175676345825, + "framework": 1.013377070426941, + "cdr_fw_aligned": 4.31935977935791, + "cdr1": 0.7063263654708862, + "cdr2": 0.3298977017402649, + "cdr3": 4.8614726066589355, + "cdr1_fw_aligned": 0.9919105768203735, + "cdr2_fw_aligned": 0.6780363321304321, + "cdr3_fw_aligned": 6.058866500854492, + "num_residues": 124, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 0.9572130441665649, + "cdr": 0.6032299399375916, + "framework": 0.991152822971344, + "cdr_fw_aligned": 0.9409397840499878, + "cdr1": 0.6121712327003479, + "cdr2": 0.4319097399711609, + "cdr3": 0.595747709274292, + "cdr1_fw_aligned": 0.9718809127807617, + "cdr2_fw_aligned": 0.7395749688148499, + "cdr3_fw_aligned": 1.0149704217910767, + "num_residues": 109, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 910, + "num_gt_atoms": 931, + "num_aligned_atoms": 896 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 776, + "num_gt_atoms": 795, + "num_aligned_atoms": 751 + } +} \ No newline at end of file diff --git a/8r1c_H_L_A_sample_2_rmsd_backbone.json b/8r1c_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..0730b60427a7c3f79ab65ffff2d02dc1e31684a0 --- /dev/null +++ b/8r1c_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8r1c_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.3359687328338623, + "cdr": 2.0433205515146255, + "framework": 0.606857180595398, + "cdr_fw_aligned": 2.6412638127803802 + }, + "num_pred_atoms": 936, + "num_gt_atoms": 932, + "num_aligned_atoms": 932, + "alignment_coverage": { + "pred_coverage": 0.9957264957264957, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.016301155090332, + "cdr": 3.6440939903259277, + "framework": 0.6043299436569214, + "cdr_fw_aligned": 4.352847099304199, + "cdr1": 0.6398589611053467, + "cdr2": 0.2966250479221344, + "cdr3": 4.139506816864014, + "cdr1_fw_aligned": 0.9024743437767029, + "cdr2_fw_aligned": 0.6530829668045044, + "cdr3_fw_aligned": 6.100708961486816, + "num_residues": 124, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 0.6556363105773926, + "cdr": 0.44254711270332336, + "framework": 0.6093844175338745, + "cdr_fw_aligned": 0.9296805262565613, + "cdr1": 0.5371126532554626, + "cdr2": 0.30440935492515564, + "cdr3": 0.20184002816677094, + "cdr1_fw_aligned": 0.9913225769996643, + "cdr2_fw_aligned": 0.6347282528877258, + "cdr3_fw_aligned": 1.0107154846191406, + "num_residues": 109, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 496, + "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/8r1c_H_L_A_sample_3_rmsd.json b/8r1c_H_L_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..bd081848c7fb804b5b51c688e1ed4fec9c272ac5 --- /dev/null +++ b/8r1c_H_L_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8r1c_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.4656251966953278, + "cdr": 2.3384623527526855, + "framework": 0.954175591468811, + "cdr_fw_aligned": 2.6373438835144043 + }, + "num_pred_atoms": 1686, + "num_gt_atoms": 1726, + "num_aligned_atoms": 1647, + "alignment_coverage": { + "pred_coverage": 0.9768683274021353, + "gt_coverage": 0.9542294322132098, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.9864505529403687, + "cdr": 3.955313205718994, + "framework": 0.938727080821991, + "cdr_fw_aligned": 4.322762966156006, + "cdr1": 1.1916418075561523, + "cdr2": 0.2515976130962372, + "cdr3": 4.989452838897705, + "cdr1_fw_aligned": 1.2380579710006714, + "cdr2_fw_aligned": 0.4444829821586609, + "cdr3_fw_aligned": 6.038520336151123, + "num_residues": 124, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 0.9447998404502869, + "cdr": 0.721611499786377, + "framework": 0.9696241021156311, + "cdr_fw_aligned": 0.9519248008728027, + "cdr1": 0.6476171612739563, + "cdr2": 0.3899109363555908, + "cdr3": 0.7978190183639526, + "cdr1_fw_aligned": 0.9880459308624268, + "cdr2_fw_aligned": 0.7842938303947449, + "cdr3_fw_aligned": 1.0034304857254028, + "num_residues": 109, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 910, + "num_gt_atoms": 931, + "num_aligned_atoms": 896 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 776, + "num_gt_atoms": 795, + "num_aligned_atoms": 751 + } +} \ No newline at end of file diff --git a/8r40_A_a_C_sample_0_rmsd_backbone.json b/8r40_A_a_C_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..69b2e7be3868006d9e7a2651e465e571fb3cdfeb --- /dev/null +++ b/8r40_A_a_C_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8r40_A_a_C_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 16.82120704650879, + "cdr": 2.3535385131835938, + "framework": 14.46943473815918, + "cdr_fw_aligned": 32.80090522766113 + }, + "num_pred_atoms": 2096, + "num_gt_atoms": 1936, + "num_aligned_atoms": 1936, + "alignment_coverage": { + "pred_coverage": 0.9236641221374046, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 16.82120704650879, + "cdr": 3.3236560821533203, + "framework": 14.418888092041016, + "cdr_fw_aligned": 33.71541976928711, + "cdr1": 1.595983862876892, + "cdr2": 0.3343859016895294, + "cdr3": 3.3564884662628174, + "cdr1_fw_aligned": 29.598278045654297, + "cdr2_fw_aligned": 27.4271183013916, + "cdr3_fw_aligned": 36.96298599243164, + "num_residues": 242, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "A", + "total": 16.82120704650879, + "cdr": 1.3834209442138672, + "framework": 14.519981384277344, + "cdr_fw_aligned": 31.886390686035156, + "cdr1": 0.43484050035476685, + "cdr2": 0.24151697754859924, + "cdr3": 1.7097151279449463, + "cdr1_fw_aligned": 32.298583984375, + "cdr2_fw_aligned": 31.693483352661133, + "cdr3_fw_aligned": 31.512380599975586, + "num_residues": 242, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1048, + "num_gt_atoms": 968, + "num_aligned_atoms": 968 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1048, + "num_gt_atoms": 968, + "num_aligned_atoms": 968 + } +} \ No newline at end of file diff --git a/8r40_A_a_C_sample_1_rmsd_backbone.json b/8r40_A_a_C_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..4d9e599f51d94d0791481114b331271e6ef66a40 --- /dev/null +++ b/8r40_A_a_C_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8r40_A_a_C_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 16.847610473632812, + "cdr": 2.4139833450317383, + "framework": 14.54267168045044, + "cdr_fw_aligned": 32.428138732910156 + }, + "num_pred_atoms": 2096, + "num_gt_atoms": 1936, + "num_aligned_atoms": 1936, + "alignment_coverage": { + "pred_coverage": 0.9236641221374046, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 16.847610473632812, + "cdr": 3.403470993041992, + "framework": 14.34619426727295, + "cdr_fw_aligned": 33.67428970336914, + "cdr1": 1.7105063199996948, + "cdr2": 0.2941560447216034, + "cdr3": 2.7433078289031982, + "cdr1_fw_aligned": 28.99863624572754, + "cdr2_fw_aligned": 26.807907104492188, + "cdr3_fw_aligned": 37.23369216918945, + "num_residues": 242, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "A", + "total": 16.847610473632812, + "cdr": 1.4244956970214844, + "framework": 14.73914909362793, + "cdr_fw_aligned": 31.181987762451172, + "cdr1": 0.415614515542984, + "cdr2": 0.2553423345088959, + "cdr3": 1.829904317855835, + "cdr1_fw_aligned": 32.53816223144531, + "cdr2_fw_aligned": 32.10895538330078, + "cdr3_fw_aligned": 28.93569564819336, + "num_residues": 242, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1048, + "num_gt_atoms": 968, + "num_aligned_atoms": 968 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1048, + "num_gt_atoms": 968, + "num_aligned_atoms": 968 + } +} \ No newline at end of file diff --git a/8r4b_B__A_sample_0_rmsd.json b/8r4b_B__A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..aee5a336381030b9c7d497723575e663e7b70d1e --- /dev/null +++ b/8r4b_B__A_sample_0_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8r4b_B__A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.9437811374664307, + "cdr": 3.7168643474578857, + "framework": 2.3811137676239014, + "cdr_fw_aligned": 4.566669940948486 + }, + "num_pred_atoms": 1036, + "num_gt_atoms": 769, + "num_aligned_atoms": 745, + "alignment_coverage": { + "pred_coverage": 0.7191119691119691, + "gt_coverage": 0.9687906371911573, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 2.9437811374664307, + "cdr": 3.7168643474578857, + "framework": 2.3811137676239014, + "cdr_fw_aligned": 4.566669940948486, + "cdr1": 1.100936770439148, + "cdr2": 2.050415277481079, + "cdr3": 2.0247268676757812, + "cdr1_fw_aligned": 3.5883891582489014, + "cdr2_fw_aligned": 4.427733898162842, + "cdr3_fw_aligned": 4.9930338859558105, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1036, + "num_gt_atoms": 769, + "num_aligned_atoms": 745 + } +} \ No newline at end of file diff --git a/8r4b_B__A_sample_0_rmsd_backbone.json b/8r4b_B__A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..eefac6ac274b872d1b16d81846d6b021f87e7714 --- /dev/null +++ b/8r4b_B__A_sample_0_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8r4b_B__A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.466320514678955, + "cdr": 3.261337995529175, + "framework": 1.5666203498840332, + "cdr_fw_aligned": 4.277802467346191 + }, + "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": 2.466320514678955, + "cdr": 3.261337995529175, + "framework": 1.5666203498840332, + "cdr_fw_aligned": 4.277802467346191, + "cdr1": 0.9070398211479187, + "cdr2": 1.3027558326721191, + "cdr3": 1.8726731538772583, + "cdr1_fw_aligned": 3.660137414932251, + "cdr2_fw_aligned": 3.14892840385437, + "cdr3_fw_aligned": 4.892963886260986, + "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/8r4b_B__A_sample_1_rmsd.json b/8r4b_B__A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..694b305bde84f3b5feaeaa19a891030320b4193f --- /dev/null +++ b/8r4b_B__A_sample_1_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8r4b_B__A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 3.2843286991119385, + "cdr": 4.651541233062744, + "framework": 2.2640151977539062, + "cdr_fw_aligned": 5.838735103607178 + }, + "num_pred_atoms": 1036, + "num_gt_atoms": 769, + "num_aligned_atoms": 745, + "alignment_coverage": { + "pred_coverage": 0.7191119691119691, + "gt_coverage": 0.9687906371911573, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 3.2843286991119385, + "cdr": 4.651541233062744, + "framework": 2.2640151977539062, + "cdr_fw_aligned": 5.838735103607178, + "cdr1": 1.1638314723968506, + "cdr2": 2.2012197971343994, + "cdr3": 2.673001766204834, + "cdr1_fw_aligned": 3.8261842727661133, + "cdr2_fw_aligned": 7.220875263214111, + "cdr3_fw_aligned": 5.719080924987793, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1036, + "num_gt_atoms": 769, + "num_aligned_atoms": 745 + } +} \ No newline at end of file diff --git a/8r4b_B__A_sample_2_rmsd.json b/8r4b_B__A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..92688050e5557a8872840ee42d584c3147811b64 --- /dev/null +++ b/8r4b_B__A_sample_2_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8r4b_B__A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 3.5987133979797363, + "cdr": 5.439776420593262, + "framework": 2.2961416244506836, + "cdr_fw_aligned": 6.654521942138672 + }, + "num_pred_atoms": 1036, + "num_gt_atoms": 769, + "num_aligned_atoms": 745, + "alignment_coverage": { + "pred_coverage": 0.7191119691119691, + "gt_coverage": 0.9687906371911573, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 3.5987133979797363, + "cdr": 5.439776420593262, + "framework": 2.2961416244506836, + "cdr_fw_aligned": 6.654521942138672, + "cdr1": 1.6147667169570923, + "cdr2": 3.2757325172424316, + "cdr3": 2.7417471408843994, + "cdr1_fw_aligned": 3.8308141231536865, + "cdr2_fw_aligned": 9.330883026123047, + "cdr3_fw_aligned": 5.827815532684326, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1036, + "num_gt_atoms": 769, + "num_aligned_atoms": 745 + } +} \ No newline at end of file diff --git a/8r4b_B__A_sample_3_rmsd.json b/8r4b_B__A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..be0422e2e0cbc52f9727eadd2fdac354ac4fc1ec --- /dev/null +++ b/8r4b_B__A_sample_3_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8r4b_B__A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 3.1737959384918213, + "cdr": 4.453684329986572, + "framework": 2.4599945545196533, + "cdr_fw_aligned": 5.092138767242432 + }, + "num_pred_atoms": 1036, + "num_gt_atoms": 769, + "num_aligned_atoms": 745, + "alignment_coverage": { + "pred_coverage": 0.7191119691119691, + "gt_coverage": 0.9687906371911573, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 3.1737959384918213, + "cdr": 4.453684329986572, + "framework": 2.4599945545196533, + "cdr_fw_aligned": 5.092138767242432, + "cdr1": 1.2933428287506104, + "cdr2": 3.0282363891601562, + "cdr3": 2.1491904258728027, + "cdr1_fw_aligned": 3.7160236835479736, + "cdr2_fw_aligned": 6.168271541595459, + "cdr3_fw_aligned": 4.959985256195068, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1036, + "num_gt_atoms": 769, + "num_aligned_atoms": 745 + } +} \ No newline at end of file diff --git a/8r4d_B__A_sample_0_rmsd_backbone.json b/8r4d_B__A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..2595f77b9ff960ff91b17a42986e6f8e8d85cd41 --- /dev/null +++ b/8r4d_B__A_sample_0_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8r4d_B__A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.4649243354797363, + "cdr": 3.2588536739349365, + "framework": 1.564481496810913, + "cdr_fw_aligned": 4.27642297744751 + }, + "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": 2.4649243354797363, + "cdr": 3.2588536739349365, + "framework": 1.564481496810913, + "cdr_fw_aligned": 4.27642297744751, + "cdr1": 0.9122569561004639, + "cdr2": 1.301155686378479, + "cdr3": 1.8743081092834473, + "cdr1_fw_aligned": 3.6413066387176514, + "cdr2_fw_aligned": 3.1599559783935547, + "cdr3_fw_aligned": 4.894433498382568, + "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/8r4d_B__A_sample_1_rmsd_backbone.json b/8r4d_B__A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..23ebc554b5e8e0a3eb7b048a53b82f501e0cf5d7 --- /dev/null +++ b/8r4d_B__A_sample_1_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8r4d_B__A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.9986684322357178, + "cdr": 4.357082366943359, + "framework": 1.483500361442566, + "cdr_fw_aligned": 5.6278977394104 + }, + "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": 2.9986684322357178, + "cdr": 4.357082366943359, + "framework": 1.483500361442566, + "cdr_fw_aligned": 5.6278977394104, + "cdr1": 1.0115588903427124, + "cdr2": 1.47309148311615, + "cdr3": 2.506221055984497, + "cdr1_fw_aligned": 3.850360631942749, + "cdr2_fw_aligned": 7.025119304656982, + "cdr3_fw_aligned": 5.697708606719971, + "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/8r4d_B__A_sample_4_rmsd.json b/8r4d_B__A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..58332d7eb0fccf95328e9389aad3094c64fbac09 --- /dev/null +++ b/8r4d_B__A_sample_4_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8r4d_B__A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 3.0663623809814453, + "cdr": 4.006191730499268, + "framework": 2.3586177825927734, + "cdr_fw_aligned": 5.033485412597656 + }, + "num_pred_atoms": 1036, + "num_gt_atoms": 769, + "num_aligned_atoms": 745, + "alignment_coverage": { + "pred_coverage": 0.7191119691119691, + "gt_coverage": 0.9687906371911573, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 3.0663623809814453, + "cdr": 4.006191730499268, + "framework": 2.3586177825927734, + "cdr_fw_aligned": 5.033485412597656, + "cdr1": 1.069702386856079, + "cdr2": 2.62455677986145, + "cdr3": 2.503596782684326, + "cdr1_fw_aligned": 3.1019723415374756, + "cdr2_fw_aligned": 5.581549644470215, + "cdr3_fw_aligned": 5.377864837646484, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1036, + "num_gt_atoms": 769, + "num_aligned_atoms": 745 + } +} \ No newline at end of file diff --git a/8r80_H_L_R_sample_2_rmsd_backbone.json b/8r80_H_L_R_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..1bd0990f3ea80c38178aef01b7c7be8de3e8e154 --- /dev/null +++ b/8r80_H_L_R_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8r80_H_L_R_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.0274976789951324, + "cdr": 1.9309369921684265, + "framework": 0.703664094209671, + "cdr_fw_aligned": 2.2897257804870605 + }, + "num_pred_atoms": 1752, + "num_gt_atoms": 1736, + "num_aligned_atoms": 1736, + "alignment_coverage": { + "pred_coverage": 0.9908675799086758, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.4663240909576416, + "cdr": 3.1774396896362305, + "framework": 0.8395989537239075, + "cdr_fw_aligned": 3.85608172416687, + "cdr1": 0.38474664092063904, + "cdr2": 0.3146987557411194, + "cdr3": 2.6063039302825928, + "cdr1_fw_aligned": 1.284020185470581, + "cdr2_fw_aligned": 1.3650647401809692, + "cdr3_fw_aligned": 5.403176784515381, + "num_residues": 220, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 0.5886712670326233, + "cdr": 0.6844342947006226, + "framework": 0.5677292346954346, + "cdr_fw_aligned": 0.723369836807251, + "cdr1": 0.40137648582458496, + "cdr2": 0.2954011857509613, + "cdr3": 0.48756757378578186, + "cdr1_fw_aligned": 0.617527961730957, + "cdr2_fw_aligned": 0.5278019309043884, + "cdr3_fw_aligned": 0.9418296813964844, + "num_residues": 214, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 896, + "num_gt_atoms": 880, + "num_aligned_atoms": 880 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 856, + "num_aligned_atoms": 856 + } +} \ No newline at end of file diff --git a/8r80_H_L_R_sample_3_rmsd_backbone.json b/8r80_H_L_R_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e79131a21d59a73119eabd247df1856b9142b00a --- /dev/null +++ b/8r80_H_L_R_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8r80_H_L_R_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.2453847527503967, + "cdr": 1.637797325849533, + "framework": 1.034563660621643, + "cdr_fw_aligned": 2.306611180305481 + }, + "num_pred_atoms": 1752, + "num_gt_atoms": 1736, + "num_aligned_atoms": 1736, + "alignment_coverage": { + "pred_coverage": 0.9908675799086758, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.5422437191009521, + "cdr": 2.6126959323883057, + "framework": 1.137747883796692, + "cdr_fw_aligned": 3.463266372680664, + "cdr1": 0.36708441376686096, + "cdr2": 0.3266788125038147, + "cdr3": 2.722583770751953, + "cdr1_fw_aligned": 2.006556749343872, + "cdr2_fw_aligned": 2.356015920639038, + "cdr3_fw_aligned": 4.471413612365723, + "num_residues": 220, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 0.9485257863998413, + "cdr": 0.6628987193107605, + "framework": 0.9313794374465942, + "cdr_fw_aligned": 1.1499559879302979, + "cdr1": 0.3473469913005829, + "cdr2": 0.3007308542728424, + "cdr3": 0.5137749910354614, + "cdr1_fw_aligned": 1.268295168876648, + "cdr2_fw_aligned": 1.3170111179351807, + "cdr3_fw_aligned": 0.8075278997421265, + "num_residues": 214, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 896, + "num_gt_atoms": 880, + "num_aligned_atoms": 880 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 856, + "num_aligned_atoms": 856 + } +} \ No newline at end of file diff --git a/8r8k_H_L_A_sample_0_rmsd.json b/8r8k_H_L_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..da8b602c2a7d82b07d95c629a86b6d1ee09bf581 --- /dev/null +++ b/8r8k_H_L_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8r8k_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.246192753314972, + "cdr": 1.4204127192497253, + "framework": 1.122000813484192, + "cdr_fw_aligned": 1.5943796634674072 + }, + "num_pred_atoms": 3317, + "num_gt_atoms": 1783, + "num_aligned_atoms": 1705, + "alignment_coverage": { + "pred_coverage": 0.514018691588785, + "gt_coverage": 0.9562535053280987, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.1960550546646118, + "cdr": 1.783262848854065, + "framework": 0.9150670766830444, + "cdr_fw_aligned": 1.9577308893203735, + "cdr1": 0.9125237464904785, + "cdr2": 0.5466324687004089, + "cdr3": 1.9478979110717773, + "cdr1_fw_aligned": 0.99576336145401, + "cdr2_fw_aligned": 0.7908333539962769, + "cdr3_fw_aligned": 2.493243455886841, + "num_residues": 128, + "num_cdr_residues": 32 + }, + "light_chain": { + "chain_id": "L", + "total": 1.296330451965332, + "cdr": 1.0575625896453857, + "framework": 1.3289345502853394, + "cdr_fw_aligned": 1.231028437614441, + "cdr1": 1.1881040334701538, + "cdr2": 0.4555125832557678, + "cdr3": 0.8435981869697571, + "cdr1_fw_aligned": 1.4517706632614136, + "cdr2_fw_aligned": 0.6632445454597473, + "cdr3_fw_aligned": 1.1713590621948242, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1708, + "num_gt_atoms": 981, + "num_aligned_atoms": 934 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1609, + "num_gt_atoms": 802, + "num_aligned_atoms": 771 + } +} \ No newline at end of file diff --git a/8r8k_H_L_A_sample_1_rmsd.json b/8r8k_H_L_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..683c4c6389675516eb45ecd04913d24fd4781f4b --- /dev/null +++ b/8r8k_H_L_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8r8k_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.5574990510940552, + "cdr": 2.0186260640621185, + "framework": 1.1471982598304749, + "cdr_fw_aligned": 2.4648366570472717 + }, + "num_pred_atoms": 3317, + "num_gt_atoms": 1783, + "num_aligned_atoms": 1705, + "alignment_coverage": { + "pred_coverage": 0.514018691588785, + "gt_coverage": 0.9562535053280987, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.873957872390747, + "cdr": 3.038095474243164, + "framework": 1.0043529272079468, + "cdr_fw_aligned": 3.8503646850585938, + "cdr1": 0.8240337371826172, + "cdr2": 0.44865882396698, + "cdr3": 2.619978904724121, + "cdr1_fw_aligned": 1.0576388835906982, + "cdr2_fw_aligned": 0.8344214558601379, + "cdr3_fw_aligned": 5.078300476074219, + "num_residues": 128, + "num_cdr_residues": 32 + }, + "light_chain": { + "chain_id": "L", + "total": 1.2410402297973633, + "cdr": 0.999156653881073, + "framework": 1.290043592453003, + "cdr_fw_aligned": 1.0793086290359497, + "cdr1": 1.114965558052063, + "cdr2": 0.4762475788593292, + "cdr3": 0.8466485142707825, + "cdr1_fw_aligned": 1.2646149396896362, + "cdr2_fw_aligned": 0.6291849613189697, + "cdr3_fw_aligned": 1.023175597190857, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1708, + "num_gt_atoms": 981, + "num_aligned_atoms": 934 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1609, + "num_gt_atoms": 802, + "num_aligned_atoms": 771 + } +} \ No newline at end of file diff --git a/8r8k_H_L_A_sample_3_rmsd.json b/8r8k_H_L_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..3ac2d2f617491310d9c7fac1a7c5c0bf08a7b815 --- /dev/null +++ b/8r8k_H_L_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8r8k_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.345496118068695, + "cdr": 1.5184235870838165, + "framework": 1.1259897947311401, + "cdr_fw_aligned": 1.8542034029960632 + }, + "num_pred_atoms": 3317, + "num_gt_atoms": 1783, + "num_aligned_atoms": 1705, + "alignment_coverage": { + "pred_coverage": 0.514018691588785, + "gt_coverage": 0.9562535053280987, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.4329376220703125, + "cdr": 2.13966965675354, + "framework": 0.9177552461624146, + "cdr_fw_aligned": 2.733079195022583, + "cdr1": 0.9717246294021606, + "cdr2": 0.5847116708755493, + "cdr3": 2.0195720195770264, + "cdr1_fw_aligned": 1.1743484735488892, + "cdr2_fw_aligned": 1.2665448188781738, + "cdr3_fw_aligned": 3.4895708560943604, + "num_residues": 128, + "num_cdr_residues": 32 + }, + "light_chain": { + "chain_id": "L", + "total": 1.2580546140670776, + "cdr": 0.897177517414093, + "framework": 1.3342243432998657, + "cdr_fw_aligned": 0.9753276109695435, + "cdr1": 0.8917986750602722, + "cdr2": 0.4981042742729187, + "cdr3": 0.8389254808425903, + "cdr1_fw_aligned": 1.030851125717163, + "cdr2_fw_aligned": 0.5784388780593872, + "cdr3_fw_aligned": 1.0923656225204468, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1708, + "num_gt_atoms": 981, + "num_aligned_atoms": 934 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1609, + "num_gt_atoms": 802, + "num_aligned_atoms": 771 + } +} \ No newline at end of file diff --git a/8r9y_H_L_A_sample_0_rmsd_backbone.json b/8r9y_H_L_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..64a94e5335b840b362a16958d9a37560869239bf --- /dev/null +++ b/8r9y_H_L_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8r9y_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.5728796124458313, + "cdr": 0.9748901426792145, + "framework": 1.4929712414741516, + "cdr_fw_aligned": 2.2500942945480347 + }, + "num_pred_atoms": 1724, + "num_gt_atoms": 1724, + "num_aligned_atoms": 1724, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.9058107137680054, + "cdr": 1.372969150543213, + "framework": 1.8034389019012451, + "cdr_fw_aligned": 2.711416482925415, + "cdr1": 0.30600258708000183, + "cdr2": 1.03208327293396, + "cdr3": 1.462960958480835, + "cdr1_fw_aligned": 3.094822645187378, + "cdr2_fw_aligned": 3.0668277740478516, + "cdr3_fw_aligned": 2.241957902908325, + "num_residues": 219, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 1.2399485111236572, + "cdr": 0.5768111348152161, + "framework": 1.182503581047058, + "cdr_fw_aligned": 1.7887721061706543, + "cdr1": 0.626674473285675, + "cdr2": 0.27566152811050415, + "cdr3": 0.34525832533836365, + "cdr1_fw_aligned": 2.222728729248047, + "cdr2_fw_aligned": 1.682178258895874, + "cdr3_fw_aligned": 1.1661275625228882, + "num_residues": 212, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 876, + "num_gt_atoms": 876, + "num_aligned_atoms": 876 + }, + "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/8r9z_B_C_A_sample_4_rmsd.json b/8r9z_B_C_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..2d3bef170b8ffcfb95b48fe38fe4bb79e5b2e223 --- /dev/null +++ b/8r9z_B_C_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8r9z_B_C_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.1118202209472656, + "cdr": 2.1544952988624573, + "framework": 1.9311169981956482, + "cdr_fw_aligned": 3.380365490913391 + }, + "num_pred_atoms": 3166, + "num_gt_atoms": 3235, + "num_aligned_atoms": 3144, + "alignment_coverage": { + "pred_coverage": 0.9930511686670878, + "gt_coverage": 0.971870170015456, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 2.5026698112487793, + "cdr": 3.4953322410583496, + "framework": 2.128506898880005, + "cdr_fw_aligned": 4.993873596191406, + "cdr1": 3.3995819091796875, + "cdr2": 0.3317723870277405, + "cdr3": 2.661539316177368, + "cdr1_fw_aligned": 5.209656238555908, + "cdr2_fw_aligned": 2.2100119590759277, + "cdr3_fw_aligned": 5.725411415100098, + "num_residues": 218, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "C", + "total": 1.720970630645752, + "cdr": 0.8136583566665649, + "framework": 1.7337270975112915, + "cdr_fw_aligned": 1.766857385635376, + "cdr1": 0.7099528908729553, + "cdr2": 0.3332158327102661, + "cdr3": 0.987777590751648, + "cdr1_fw_aligned": 1.9103024005889893, + "cdr2_fw_aligned": 1.7951782941818237, + "cdr3_fw_aligned": 1.5769293308258057, + "num_residues": 209, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1576, + "num_gt_atoms": 1613, + "num_aligned_atoms": 1564 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1590, + "num_gt_atoms": 1622, + "num_aligned_atoms": 1580 + } +} \ No newline at end of file diff --git a/8r9z_H_L_A_sample_0_rmsd_backbone.json b/8r9z_H_L_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..c9b63369348b30f9ae33cf85559e086cdb3a3719 --- /dev/null +++ b/8r9z_H_L_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8r9z_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.8663955926895142, + "cdr": 0.8860129117965698, + "framework": 1.7814249992370605, + "cdr_fw_aligned": 2.63433301448822 + }, + "num_pred_atoms": 1724, + "num_gt_atoms": 1724, + "num_aligned_atoms": 1724, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.002594232559204, + "cdr": 1.2333136796951294, + "framework": 1.9144432544708252, + "cdr_fw_aligned": 2.7755825519561768, + "cdr1": 0.2775860130786896, + "cdr2": 0.9257633090019226, + "cdr3": 1.2125062942504883, + "cdr1_fw_aligned": 3.192415714263916, + "cdr2_fw_aligned": 3.447845935821533, + "cdr3_fw_aligned": 2.0398199558258057, + "num_residues": 219, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 1.7301969528198242, + "cdr": 0.5387121438980103, + "framework": 1.648406744003296, + "cdr_fw_aligned": 2.4930834770202637, + "cdr1": 0.6221995949745178, + "cdr2": 0.29107600450515747, + "cdr3": 0.2534489631652832, + "cdr1_fw_aligned": 3.0120089054107666, + "cdr2_fw_aligned": 2.4247047901153564, + "cdr3_fw_aligned": 1.7278072834014893, + "num_residues": 212, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 876, + "num_gt_atoms": 876, + "num_aligned_atoms": 876 + }, + "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/8rek_H_L_A_sample_2_rmsd_backbone.json b/8rek_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..1f7a09999e217ad0cb65e20a49d68d7e4752cbb9 --- /dev/null +++ b/8rek_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8rek_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.538589835166931, + "cdr": 0.7689195424318314, + "framework": 2.407685875892639, + "cdr_fw_aligned": 3.8254997730255127 + }, + "num_pred_atoms": 1732, + "num_gt_atoms": 1676, + "num_aligned_atoms": 1676, + "alignment_coverage": { + "pred_coverage": 0.9676674364896074, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.0620057582855225, + "cdr": 1.104314923286438, + "framework": 2.9481654167175293, + "cdr_fw_aligned": 4.310131072998047, + "cdr1": 0.3177797794342041, + "cdr2": 0.32661888003349304, + "cdr3": 1.1122099161148071, + "cdr1_fw_aligned": 5.105567455291748, + "cdr2_fw_aligned": 4.666925430297852, + "cdr3_fw_aligned": 3.4733455181121826, + "num_residues": 209, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 2.01517391204834, + "cdr": 0.43352416157722473, + "framework": 1.867206335067749, + "cdr_fw_aligned": 3.3408684730529785, + "cdr1": 0.40153124928474426, + "cdr2": 0.322765588760376, + "cdr3": 0.3631923198699951, + "cdr1_fw_aligned": 3.7579424381256104, + "cdr2_fw_aligned": 2.498873710632324, + "cdr3_fw_aligned": 3.4199600219726562, + "num_residues": 210, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 880, + "num_gt_atoms": 836, + "num_aligned_atoms": 836 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 852, + "num_gt_atoms": 840, + "num_aligned_atoms": 840 + } +} \ No newline at end of file diff --git a/8rek_H_L_A_sample_3_rmsd_backbone.json b/8rek_H_L_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..976b1f861bc9ec06eb23368cf188b422f85d9489 --- /dev/null +++ b/8rek_H_L_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8rek_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.6613489389419556, + "cdr": 0.6973648071289062, + "framework": 1.5779852867126465, + "cdr_fw_aligned": 2.500732660293579 + }, + "num_pred_atoms": 1732, + "num_gt_atoms": 1676, + "num_aligned_atoms": 1676, + "alignment_coverage": { + "pred_coverage": 0.9676674364896074, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.9202587604522705, + "cdr": 0.8902080655097961, + "framework": 1.8238770961761475, + "cdr_fw_aligned": 2.763732433319092, + "cdr1": 0.326182097196579, + "cdr2": 0.24273082613945007, + "cdr3": 1.0007227659225464, + "cdr1_fw_aligned": 3.080683469772339, + "cdr2_fw_aligned": 3.028620719909668, + "cdr3_fw_aligned": 2.3711774349212646, + "num_residues": 209, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.4024391174316406, + "cdr": 0.5045215487480164, + "framework": 1.3320934772491455, + "cdr_fw_aligned": 2.2377328872680664, + "cdr1": 0.45125895738601685, + "cdr2": 0.2873001992702484, + "cdr3": 0.32196035981178284, + "cdr1_fw_aligned": 2.356661796569824, + "cdr2_fw_aligned": 2.1594932079315186, + "cdr3_fw_aligned": 2.160524368286133, + "num_residues": 210, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 880, + "num_gt_atoms": 836, + "num_aligned_atoms": 836 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 852, + "num_gt_atoms": 840, + "num_aligned_atoms": 840 + } +} \ No newline at end of file diff --git a/8rek_H_L_A_sample_4_rmsd.json b/8rek_H_L_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..53c9d9db346c5f6f27d0ddfcb41cd260b16aada0 --- /dev/null +++ b/8rek_H_L_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8rek_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.169911742210388, + "cdr": 1.5503776669502258, + "framework": 2.050058126449585, + "cdr_fw_aligned": 3.3354912996292114 + }, + "num_pred_atoms": 3224, + "num_gt_atoms": 3144, + "num_aligned_atoms": 3068, + "alignment_coverage": { + "pred_coverage": 0.9516129032258065, + "gt_coverage": 0.9758269720101781, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.4554522037506104, + "cdr": 1.982595682144165, + "framework": 2.3542418479919434, + "cdr_fw_aligned": 3.5303235054016113, + "cdr1": 0.791806161403656, + "cdr2": 0.6499555110931396, + "cdr3": 2.3991658687591553, + "cdr1_fw_aligned": 3.2936854362487793, + "cdr2_fw_aligned": 3.3655686378479004, + "cdr3_fw_aligned": 3.7803778648376465, + "num_residues": 209, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.884371280670166, + "cdr": 1.1181596517562866, + "framework": 1.7458744049072266, + "cdr_fw_aligned": 3.1406590938568115, + "cdr1": 1.4881868362426758, + "cdr2": 0.3739468455314636, + "cdr3": 0.5826166272163391, + "cdr1_fw_aligned": 3.509277820587158, + "cdr2_fw_aligned": 1.9984396696090698, + "cdr3_fw_aligned": 3.298654556274414, + "num_residues": 210, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1620, + "num_gt_atoms": 1557, + "num_aligned_atoms": 1521 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1604, + "num_gt_atoms": 1587, + "num_aligned_atoms": 1547 + } +} \ No newline at end of file diff --git a/8rh0_H_L_A_sample_2_rmsd_backbone.json b/8rh0_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..1cb3157c86b0a2d0b998d3a7e8057004ae27f4ea --- /dev/null +++ b/8rh0_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8rh0_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.2588032186031342, + "cdr": 2.012014538049698, + "framework": 0.7083334922790527, + "cdr_fw_aligned": 2.334936201572418 + }, + "num_pred_atoms": 2656, + "num_gt_atoms": 896, + "num_aligned_atoms": 896, + "alignment_coverage": { + "pred_coverage": 0.3373493975903614, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.6471041440963745, + "cdr": 3.1708054542541504, + "framework": 0.625055193901062, + "cdr_fw_aligned": 3.431661367416382, + "cdr1": 1.1303296089172363, + "cdr2": 0.3448944687843323, + "cdr3": 2.4391510486602783, + "cdr1_fw_aligned": 1.9393000602722168, + "cdr2_fw_aligned": 0.7182016372680664, + "cdr3_fw_aligned": 4.614051818847656, + "num_residues": 119, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 0.8705022931098938, + "cdr": 0.8532236218452454, + "framework": 0.7916117906570435, + "cdr_fw_aligned": 1.2382110357284546, + "cdr1": 0.5103582739830017, + "cdr2": 0.5268866419792175, + "cdr3": 0.47085806727409363, + "cdr1_fw_aligned": 0.7583715915679932, + "cdr2_fw_aligned": 0.6558439135551453, + "cdr3_fw_aligned": 1.8873274326324463, + "num_residues": 105, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1808, + "num_gt_atoms": 476, + "num_aligned_atoms": 476 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 848, + "num_gt_atoms": 420, + "num_aligned_atoms": 420 + } +} \ No newline at end of file diff --git a/8rh0_H_L_A_sample_3_rmsd_backbone.json b/8rh0_H_L_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..5a399df5969f7ac15a74d2971be04d35a51809ae --- /dev/null +++ b/8rh0_H_L_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8rh0_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.7840810418128967, + "cdr": 1.7799078822135925, + "framework": 1.5788342952728271, + "cdr_fw_aligned": 2.3340930938720703 + }, + "num_pred_atoms": 2656, + "num_gt_atoms": 896, + "num_aligned_atoms": 896, + "alignment_coverage": { + "pred_coverage": 0.3373493975903614, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.547519564628601, + "cdr": 2.452993154525757, + "framework": 0.9996504783630371, + "cdr_fw_aligned": 2.8291494846343994, + "cdr1": 1.6713420152664185, + "cdr2": 0.4553050398826599, + "cdr3": 2.754915237426758, + "cdr1_fw_aligned": 2.7629268169403076, + "cdr2_fw_aligned": 1.2244150638580322, + "cdr3_fw_aligned": 3.347499132156372, + "num_residues": 119, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 2.0206425189971924, + "cdr": 1.1068226099014282, + "framework": 2.158018112182617, + "cdr_fw_aligned": 1.8390367031097412, + "cdr1": 0.6110844016075134, + "cdr2": 0.5968056917190552, + "cdr3": 0.5718784928321838, + "cdr1_fw_aligned": 1.1983108520507812, + "cdr2_fw_aligned": 1.0055736303329468, + "cdr3_fw_aligned": 2.7576563358306885, + "num_residues": 105, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1808, + "num_gt_atoms": 476, + "num_aligned_atoms": 476 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 848, + "num_gt_atoms": 420, + "num_aligned_atoms": 420 + } +} \ No newline at end of file diff --git a/8rh2_H_L_B_sample_0_rmsd_backbone.json b/8rh2_H_L_B_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..a06fd50792e2df8346fba04ce6827c143f7d3d0f --- /dev/null +++ b/8rh2_H_L_B_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8rh2_H_L_B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 0.8911409378051758, + "cdr": 1.4370200634002686, + "framework": 0.49264785647392273, + "cdr_fw_aligned": 1.6020735204219818 + }, + "num_pred_atoms": 2656, + "num_gt_atoms": 896, + "num_aligned_atoms": 896, + "alignment_coverage": { + "pred_coverage": 0.3373493975903614, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.21266508102417, + "cdr": 2.3451881408691406, + "framework": 0.456121563911438, + "cdr_fw_aligned": 2.4763946533203125, + "cdr1": 1.0555949211120605, + "cdr2": 0.2620318531990051, + "cdr3": 2.645352602005005, + "cdr1_fw_aligned": 1.7305960655212402, + "cdr2_fw_aligned": 0.38052868843078613, + "cdr3_fw_aligned": 3.2535412311553955, + "num_residues": 119, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 0.5696167945861816, + "cdr": 0.5288519859313965, + "framework": 0.5291741490364075, + "cdr_fw_aligned": 0.7277523875236511, + "cdr1": 0.5451186895370483, + "cdr2": 0.3566255271434784, + "cdr3": 0.32538455724716187, + "cdr1_fw_aligned": 0.6865389347076416, + "cdr2_fw_aligned": 0.4981037378311157, + "cdr3_fw_aligned": 0.9054567813873291, + "num_residues": 105, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1808, + "num_gt_atoms": 476, + "num_aligned_atoms": 476 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 848, + "num_gt_atoms": 420, + "num_aligned_atoms": 420 + } +} \ No newline at end of file diff --git a/8rh2_H_L_B_sample_1_rmsd_backbone.json b/8rh2_H_L_B_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..b5a991bb43bc414aabd816c98f212d6aab5fb187 --- /dev/null +++ b/8rh2_H_L_B_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8rh2_H_L_B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.1059846580028534, + "cdr": 1.7454289495944977, + "framework": 0.5873142182826996, + "cdr_fw_aligned": 2.050183117389679 + }, + "num_pred_atoms": 2656, + "num_gt_atoms": 896, + "num_aligned_atoms": 896, + "alignment_coverage": { + "pred_coverage": 0.3373493975903614, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.509335994720459, + "cdr": 2.9437716007232666, + "framework": 0.4850916266441345, + "cdr_fw_aligned": 3.20072340965271, + "cdr1": 1.1231657266616821, + "cdr2": 0.2761986553668976, + "cdr3": 2.611619472503662, + "cdr1_fw_aligned": 1.7792236804962158, + "cdr2_fw_aligned": 0.6886674165725708, + "cdr3_fw_aligned": 4.308809757232666, + "num_residues": 119, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 0.7026333212852478, + "cdr": 0.5470862984657288, + "framework": 0.6895368099212646, + "cdr_fw_aligned": 0.899642825126648, + "cdr1": 0.37709131836891174, + "cdr2": 0.47676315903663635, + "cdr3": 0.2765611708164215, + "cdr1_fw_aligned": 0.6552269458770752, + "cdr2_fw_aligned": 0.6043758988380432, + "cdr3_fw_aligned": 1.2725164890289307, + "num_residues": 105, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1808, + "num_gt_atoms": 476, + "num_aligned_atoms": 476 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 848, + "num_gt_atoms": 420, + "num_aligned_atoms": 420 + } +} \ No newline at end of file diff --git a/8rrn_H_L_A_sample_2_rmsd.json b/8rrn_H_L_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..c83b1e8e876a4d3204877c8a14214ae250272102 --- /dev/null +++ b/8rrn_H_L_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8rrn_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 3.8523794412612915, + "cdr": 1.5147802829742432, + "framework": 3.6270151138305664, + "cdr_fw_aligned": 6.0999603271484375 + }, + "num_pred_atoms": 3274, + "num_gt_atoms": 3226, + "num_aligned_atoms": 3129, + "alignment_coverage": { + "pred_coverage": 0.9557116676847892, + "gt_coverage": 0.9699318040917545, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.6813180446624756, + "cdr": 1.991040825843811, + "framework": 3.5409274101257324, + "cdr_fw_aligned": 5.380106449127197, + "cdr1": 2.266829252243042, + "cdr2": 0.43585529923439026, + "cdr3": 1.5148773193359375, + "cdr1_fw_aligned": 6.738047122955322, + "cdr2_fw_aligned": 5.059593200683594, + "cdr3_fw_aligned": 4.714637279510498, + "num_residues": 224, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 4.023440837860107, + "cdr": 1.0385197401046753, + "framework": 3.7131028175354004, + "cdr_fw_aligned": 6.819814205169678, + "cdr1": 0.7903355360031128, + "cdr2": 0.8279642462730408, + "cdr3": 1.0878851413726807, + "cdr1_fw_aligned": 7.238907337188721, + "cdr2_fw_aligned": 5.019487380981445, + "cdr3_fw_aligned": 7.231257915496826, + "num_residues": 213, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1699, + "num_gt_atoms": 1651, + "num_aligned_atoms": 1598 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1575, + "num_gt_atoms": 1575, + "num_aligned_atoms": 1531 + } +} \ No newline at end of file diff --git a/8rrn_H_L_A_sample_3_rmsd.json b/8rrn_H_L_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0992624cf3d7521ab25b8644f9d2ee2eb6ac80a9 --- /dev/null +++ b/8rrn_H_L_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8rrn_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 7.760243892669678, + "cdr": 2.8353517651557922, + "framework": 7.122908115386963, + "cdr_fw_aligned": 13.134563446044922 + }, + "num_pred_atoms": 3274, + "num_gt_atoms": 3226, + "num_aligned_atoms": 3129, + "alignment_coverage": { + "pred_coverage": 0.9557116676847892, + "gt_coverage": 0.9699318040917545, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 7.276710510253906, + "cdr": 4.756226539611816, + "framework": 6.915562152862549, + "cdr_fw_aligned": 11.188739776611328, + "cdr1": 2.312831163406372, + "cdr2": 0.450875848531723, + "cdr3": 3.9190351963043213, + "cdr1_fw_aligned": 13.217635154724121, + "cdr2_fw_aligned": 11.55139446258545, + "cdr3_fw_aligned": 9.86152458190918, + "num_residues": 224, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 8.24377727508545, + "cdr": 0.9144769906997681, + "framework": 7.330254077911377, + "cdr_fw_aligned": 15.080387115478516, + "cdr1": 0.7738935351371765, + "cdr2": 0.8296395540237427, + "cdr3": 0.8175680041313171, + "cdr1_fw_aligned": 16.486522674560547, + "cdr2_fw_aligned": 11.556489944458008, + "cdr3_fw_aligned": 15.241373062133789, + "num_residues": 213, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1699, + "num_gt_atoms": 1651, + "num_aligned_atoms": 1598 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1575, + "num_gt_atoms": 1575, + "num_aligned_atoms": 1531 + } +} \ No newline at end of file diff --git a/8rvn_H_L_F_sample_2_rmsd_backbone.json b/8rvn_H_L_F_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..360d4d6894dfd6ee216554c78814a9a3d20c5881 --- /dev/null +++ b/8rvn_H_L_F_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8rvn_H_L_F_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.7078427076339722, + "cdr": 1.9502002000808716, + "framework": 1.460983544588089, + "cdr_fw_aligned": 2.358003556728363 + }, + "num_pred_atoms": 1728, + "num_gt_atoms": 884, + "num_aligned_atoms": 884, + "alignment_coverage": { + "pred_coverage": 0.5115740740740741, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.479634404182434, + "cdr": 2.398477792739868, + "framework": 0.9010582566261292, + "cdr_fw_aligned": 2.8944413661956787, + "cdr1": 0.5414600372314453, + "cdr2": 0.9931037425994873, + "cdr3": 2.7976136207580566, + "cdr1_fw_aligned": 1.0604184865951538, + "cdr2_fw_aligned": 1.2581251859664917, + "cdr3_fw_aligned": 3.8596434593200684, + "num_residues": 117, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 1.9360510110855103, + "cdr": 1.501922607421875, + "framework": 2.020908832550049, + "cdr_fw_aligned": 1.8215657472610474, + "cdr1": 0.43880483508110046, + "cdr2": 0.3661856949329376, + "cdr3": 1.817962646484375, + "cdr1_fw_aligned": 1.7820696830749512, + "cdr2_fw_aligned": 0.8334426879882812, + "cdr3_fw_aligned": 2.304593801498413, + "num_residues": 104, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 880, + "num_gt_atoms": 468, + "num_aligned_atoms": 468 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 848, + "num_gt_atoms": 416, + "num_aligned_atoms": 416 + } +} \ No newline at end of file diff --git a/8rvn_H_L_F_sample_3_rmsd_backbone.json b/8rvn_H_L_F_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..8a7f080b0bae3ba6da19e6a3d3b18070cd309f7f --- /dev/null +++ b/8rvn_H_L_F_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8rvn_H_L_F_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.6265867352485657, + "cdr": 1.7702046036720276, + "framework": 1.476816475391388, + "cdr_fw_aligned": 2.119600296020508 + }, + "num_pred_atoms": 1728, + "num_gt_atoms": 884, + "num_aligned_atoms": 884, + "alignment_coverage": { + "pred_coverage": 0.5115740740740741, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.2613513469696045, + "cdr": 1.932559847831726, + "framework": 0.8887542486190796, + "cdr_fw_aligned": 2.3137881755828857, + "cdr1": 0.5584185123443604, + "cdr2": 1.0147993564605713, + "cdr3": 2.2483134269714355, + "cdr1_fw_aligned": 1.2482120990753174, + "cdr2_fw_aligned": 1.2049686908721924, + "cdr3_fw_aligned": 2.982959747314453, + "num_residues": 117, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 1.9918221235275269, + "cdr": 1.607849359512329, + "framework": 2.0648787021636963, + "cdr_fw_aligned": 1.9254124164581299, + "cdr1": 0.4623580574989319, + "cdr2": 0.36758366227149963, + "cdr3": 1.8515883684158325, + "cdr1_fw_aligned": 1.927229881286621, + "cdr2_fw_aligned": 0.9991248846054077, + "cdr3_fw_aligned": 2.365551710128784, + "num_residues": 104, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 880, + "num_gt_atoms": 468, + "num_aligned_atoms": 468 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 848, + "num_gt_atoms": 416, + "num_aligned_atoms": 416 + } +} \ No newline at end of file diff --git a/8rz1_A_a_B_sample_0_rmsd.json b/8rz1_A_a_B_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..23a2abc9de6366e758ab3720f17cf43a725db712 --- /dev/null +++ b/8rz1_A_a_B_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8rz1_A_a_B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.1097983121871948, + "cdr": 0.980764627456665, + "framework": 1.091793179512024, + "cdr_fw_aligned": 1.3205016255378723 + }, + "num_pred_atoms": 4082, + "num_gt_atoms": 3452, + "num_aligned_atoms": 3294, + "alignment_coverage": { + "pred_coverage": 0.8069573738363547, + "gt_coverage": 0.9542294322132098, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 1.1097983121871948, + "cdr": 1.21530020236969, + "framework": 1.0667474269866943, + "cdr_fw_aligned": 1.5217379331588745, + "cdr1": 0.7962786555290222, + "cdr2": 0.7682315707206726, + "cdr3": 1.3361258506774902, + "cdr1_fw_aligned": 1.0723917484283447, + "cdr2_fw_aligned": 1.3817296028137207, + "cdr3_fw_aligned": 1.8486366271972656, + "num_residues": 228, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "A", + "total": 1.1097983121871948, + "cdr": 0.7462290525436401, + "framework": 1.1168389320373535, + "cdr_fw_aligned": 1.1192653179168701, + "cdr1": 0.6665659546852112, + "cdr2": 0.3848998546600342, + "cdr3": 0.6825884580612183, + "cdr1_fw_aligned": 0.8224804997444153, + "cdr2_fw_aligned": 0.9938602447509766, + "cdr3_fw_aligned": 1.4126275777816772, + "num_residues": 228, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 2041, + "num_gt_atoms": 1726, + "num_aligned_atoms": 1647 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 2041, + "num_gt_atoms": 1726, + "num_aligned_atoms": 1647 + } +} \ No newline at end of file diff --git a/8rz1_A_a_B_sample_1_rmsd.json b/8rz1_A_a_B_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..f29aa339f11df3b56f006c7384ffdae79992ac2f --- /dev/null +++ b/8rz1_A_a_B_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8rz1_A_a_B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.1053353548049927, + "cdr": 1.0906031131744385, + "framework": 1.076360821723938, + "cdr_fw_aligned": 1.3686849474906921 + }, + "num_pred_atoms": 4082, + "num_gt_atoms": 3452, + "num_aligned_atoms": 3294, + "alignment_coverage": { + "pred_coverage": 0.8069573738363547, + "gt_coverage": 0.9542294322132098, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 1.1053353548049927, + "cdr": 1.538509726524353, + "framework": 1.0267109870910645, + "cdr_fw_aligned": 1.752640724182129, + "cdr1": 0.8431758880615234, + "cdr2": 0.769662082195282, + "cdr3": 1.8590909242630005, + "cdr1_fw_aligned": 1.133152723312378, + "cdr2_fw_aligned": 1.268494725227356, + "cdr3_fw_aligned": 2.299860715866089, + "num_residues": 228, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "A", + "total": 1.1053353548049927, + "cdr": 0.6426964998245239, + "framework": 1.1260106563568115, + "cdr_fw_aligned": 0.9847291707992554, + "cdr1": 0.674714982509613, + "cdr2": 0.2216622531414032, + "cdr3": 0.6687850952148438, + "cdr1_fw_aligned": 0.9419854879379272, + "cdr2_fw_aligned": 0.6760175228118896, + "cdr3_fw_aligned": 1.1594008207321167, + "num_residues": 228, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 2041, + "num_gt_atoms": 1726, + "num_aligned_atoms": 1647 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 2041, + "num_gt_atoms": 1726, + "num_aligned_atoms": 1647 + } +} \ No newline at end of file diff --git a/8rz1_A_a_B_sample_1_rmsd_backbone.json b/8rz1_A_a_B_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..eee0c267445b0ffbfcf246b939259e4750f014d2 --- /dev/null +++ b/8rz1_A_a_B_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8rz1_A_a_B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 0.7427707314491272, + "cdr": 0.8425532281398773, + "framework": 0.655066192150116, + "cdr_fw_aligned": 1.2336131930351257 + }, + "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": 0.7427707314491272, + "cdr": 1.4229031801223755, + "framework": 0.5631029009819031, + "cdr_fw_aligned": 1.6435012817382812, + "cdr1": 0.17085884511470795, + "cdr2": 0.3522929847240448, + "cdr3": 1.7627822160720825, + "cdr1_fw_aligned": 0.8400911688804626, + "cdr2_fw_aligned": 0.9533762335777283, + "cdr3_fw_aligned": 2.2244999408721924, + "num_residues": 228, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "A", + "total": 0.7427707314491272, + "cdr": 0.26220327615737915, + "framework": 0.7470294833183289, + "cdr_fw_aligned": 0.8237251043319702, + "cdr1": 0.23735816776752472, + "cdr2": 0.1677166074514389, + "cdr3": 0.2130451798439026, + "cdr1_fw_aligned": 0.7762855887413025, + "cdr2_fw_aligned": 0.6262397766113281, + "cdr3_fw_aligned": 0.9749068021774292, + "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/8rz1_A_a_B_sample_2_rmsd.json b/8rz1_A_a_B_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..45250511c9aef092e7e79d57417aec8159b0afa1 --- /dev/null +++ b/8rz1_A_a_B_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8rz1_A_a_B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.2702956199645996, + "cdr": 1.2402174472808838, + "framework": 1.1982386112213135, + "cdr_fw_aligned": 1.9091150760650635 + }, + "num_pred_atoms": 4082, + "num_gt_atoms": 3452, + "num_aligned_atoms": 3294, + "alignment_coverage": { + "pred_coverage": 0.8069573738363547, + "gt_coverage": 0.9542294322132098, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 1.2702956199645996, + "cdr": 1.778099775314331, + "framework": 1.1501641273498535, + "cdr_fw_aligned": 2.2249412536621094, + "cdr1": 0.8403035998344421, + "cdr2": 1.336092233657837, + "cdr3": 1.9164327383041382, + "cdr1_fw_aligned": 1.1747312545776367, + "cdr2_fw_aligned": 2.1068642139434814, + "cdr3_fw_aligned": 2.804192543029785, + "num_residues": 228, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "A", + "total": 1.2702956199645996, + "cdr": 0.7023351192474365, + "framework": 1.2463130950927734, + "cdr_fw_aligned": 1.5932888984680176, + "cdr1": 0.6595311760902405, + "cdr2": 0.34141042828559875, + "cdr3": 0.5906447172164917, + "cdr1_fw_aligned": 1.1816381216049194, + "cdr2_fw_aligned": 1.2032095193862915, + "cdr3_fw_aligned": 2.081002950668335, + "num_residues": 228, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 2041, + "num_gt_atoms": 1726, + "num_aligned_atoms": 1647 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 2041, + "num_gt_atoms": 1726, + "num_aligned_atoms": 1647 + } +} \ No newline at end of file diff --git a/8rz1_A_a_B_sample_3_rmsd.json b/8rz1_A_a_B_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..e8d07e1a2b18343222ad2cc18a0e2e1d2473d4da --- /dev/null +++ b/8rz1_A_a_B_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8rz1_A_a_B_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.2660208940505981, + "cdr": 1.3923772871494293, + "framework": 1.1919875741004944, + "cdr_fw_aligned": 1.875388264656067 + }, + "num_pred_atoms": 4082, + "num_gt_atoms": 3452, + "num_aligned_atoms": 3294, + "alignment_coverage": { + "pred_coverage": 0.8069573738363547, + "gt_coverage": 0.9542294322132098, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 1.2660208940505981, + "cdr": 1.941754937171936, + "framework": 1.1270266771316528, + "cdr_fw_aligned": 2.3072826862335205, + "cdr1": 0.8260197639465332, + "cdr2": 0.9577984809875488, + "cdr3": 2.2347419261932373, + "cdr1_fw_aligned": 1.2569409608840942, + "cdr2_fw_aligned": 1.5718261003494263, + "cdr3_fw_aligned": 3.1361255645751953, + "num_residues": 228, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "A", + "total": 1.2660208940505981, + "cdr": 0.8429996371269226, + "framework": 1.256948471069336, + "cdr_fw_aligned": 1.4434938430786133, + "cdr1": 0.626634955406189, + "cdr2": 0.2684176564216614, + "cdr3": 0.960559070110321, + "cdr1_fw_aligned": 1.0488723516464233, + "cdr2_fw_aligned": 1.1936806440353394, + "cdr3_fw_aligned": 1.8622794151306152, + "num_residues": 228, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 2041, + "num_gt_atoms": 1726, + "num_aligned_atoms": 1647 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 2041, + "num_gt_atoms": 1726, + "num_aligned_atoms": 1647 + } +} \ No newline at end of file diff --git a/8rz2_B_C_A_sample_4_rmsd.json b/8rz2_B_C_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..c4dac0132b7092c455a385fbd80151131ca60058 --- /dev/null +++ b/8rz2_B_C_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8rz2_B_C_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 6.533313274383545, + "cdr": 1.3532788455486298, + "framework": 6.307513952255249, + "cdr_fw_aligned": 9.218236446380615 + }, + "num_pred_atoms": 3622, + "num_gt_atoms": 3189, + "num_aligned_atoms": 3110, + "alignment_coverage": { + "pred_coverage": 0.8586416344561016, + "gt_coverage": 0.9752273439949828, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 7.061817646026611, + "cdr": 1.9278537034988403, + "framework": 6.95533561706543, + "cdr_fw_aligned": 8.72907829284668, + "cdr1": 0.8330503702163696, + "cdr2": 0.7642924189567566, + "cdr3": 2.6029741764068604, + "cdr1_fw_aligned": 10.493392944335938, + "cdr2_fw_aligned": 9.483047485351562, + "cdr3_fw_aligned": 6.553159713745117, + "num_residues": 215, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "C", + "total": 6.0048089027404785, + "cdr": 0.7787039875984192, + "framework": 5.659692287445068, + "cdr_fw_aligned": 9.70739459991455, + "cdr1": 0.6032644510269165, + "cdr2": 0.3298989534378052, + "cdr3": 0.9083163738250732, + "cdr1_fw_aligned": 10.971917152404785, + "cdr2_fw_aligned": 7.762843132019043, + "cdr3_fw_aligned": 9.302034378051758, + "num_residues": 211, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1896, + "num_gt_atoms": 1612, + "num_aligned_atoms": 1576 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1726, + "num_gt_atoms": 1577, + "num_aligned_atoms": 1534 + } +} \ No newline at end of file diff --git a/8rz2_B_C_A_sample_4_rmsd_backbone.json b/8rz2_B_C_A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..ddb10b25d3afc8e164e37fdc95b79baf208ede52 --- /dev/null +++ b/8rz2_B_C_A_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8rz2_B_C_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 6.3516175746917725, + "cdr": 1.0513567924499512, + "framework": 6.123657703399658, + "cdr_fw_aligned": 8.920629024505615 + }, + "num_pred_atoms": 1964, + "num_gt_atoms": 1704, + "num_aligned_atoms": 1704, + "alignment_coverage": { + "pred_coverage": 0.8676171079429735, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 6.831370830535889, + "cdr": 1.6952531337738037, + "framework": 6.684277534484863, + "cdr_fw_aligned": 8.750211715698242, + "cdr1": 0.30991464853286743, + "cdr2": 0.33647990226745605, + "cdr3": 2.2752490043640137, + "cdr1_fw_aligned": 10.843923568725586, + "cdr2_fw_aligned": 9.462662696838379, + "cdr3_fw_aligned": 6.586492538452148, + "num_residues": 215, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "C", + "total": 5.871864318847656, + "cdr": 0.40746045112609863, + "framework": 5.563037872314453, + "cdr_fw_aligned": 9.091046333312988, + "cdr1": 0.3649493157863617, + "cdr2": 0.2910090982913971, + "cdr3": 0.2604633867740631, + "cdr1_fw_aligned": 10.357644081115723, + "cdr2_fw_aligned": 7.207056999206543, + "cdr3_fw_aligned": 8.54835319519043, + "num_residues": 211, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1024, + "num_gt_atoms": 860, + "num_aligned_atoms": 860 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 940, + "num_gt_atoms": 844, + "num_aligned_atoms": 844 + } +} \ No newline at end of file diff --git a/8s0l_B__A_sample_3_rmsd_backbone.json b/8s0l_B__A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..fb7d2b6069d99734d875847410a5375b1ad22b6d --- /dev/null +++ b/8s0l_B__A_sample_3_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8s0l_B__A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.2817275524139404, + "cdr": 2.033222198486328, + "framework": 0.5950997471809387, + "cdr_fw_aligned": 2.5393688678741455 + }, + "num_pred_atoms": 600, + "num_gt_atoms": 520, + "num_aligned_atoms": 520, + "alignment_coverage": { + "pred_coverage": 0.8666666666666667, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.2817275524139404, + "cdr": 2.033222198486328, + "framework": 0.5950997471809387, + "cdr_fw_aligned": 2.5393688678741455, + "cdr1": 0.2785641849040985, + "cdr2": 0.3347107768058777, + "cdr3": 2.4293947219848633, + "cdr1_fw_aligned": 0.9234957098960876, + "cdr2_fw_aligned": 0.473580002784729, + "cdr3_fw_aligned": 3.236577272415161, + "num_residues": 130, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 600, + "num_gt_atoms": 520, + "num_aligned_atoms": 520 + } +} \ No newline at end of file diff --git a/8s0n_B__A_sample_4_rmsd_backbone.json b/8s0n_B__A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..f986dc8de96c601fc6c161c9ab57b4263ca62a52 --- /dev/null +++ b/8s0n_B__A_sample_4_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8s0n_B__A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.327636957168579, + "cdr": 2.1380813121795654, + "framework": 0.7170361876487732, + "cdr_fw_aligned": 2.458383560180664 + }, + "num_pred_atoms": 600, + "num_gt_atoms": 520, + "num_aligned_atoms": 520, + "alignment_coverage": { + "pred_coverage": 0.8666666666666667, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.327636957168579, + "cdr": 2.1380813121795654, + "framework": 0.7170361876487732, + "cdr_fw_aligned": 2.458383560180664, + "cdr1": 0.5184669494628906, + "cdr2": 0.5822395086288452, + "cdr3": 2.5356321334838867, + "cdr1_fw_aligned": 1.0049155950546265, + "cdr2_fw_aligned": 0.8366577625274658, + "cdr3_fw_aligned": 3.096076250076294, + "num_residues": 130, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 600, + "num_gt_atoms": 520, + "num_aligned_atoms": 520 + } +} \ No newline at end of file diff --git a/8s5w_B__A_sample_3_rmsd_backbone.json b/8s5w_B__A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..ebc10d78d27735e83b31c3d4ac5b734a3eb6ff0f --- /dev/null +++ b/8s5w_B__A_sample_3_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8s5w_B__A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.934217929840088, + "cdr": 4.5062336921691895, + "framework": 0.6191585659980774, + "cdr_fw_aligned": 6.589277744293213 + }, + "num_pred_atoms": 560, + "num_gt_atoms": 488, + "num_aligned_atoms": 488, + "alignment_coverage": { + "pred_coverage": 0.8714285714285714, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 2.934217929840088, + "cdr": 4.5062336921691895, + "framework": 0.6191585659980774, + "cdr_fw_aligned": 6.589277744293213, + "cdr1": 2.484743118286133, + "cdr2": 1.425631046295166, + "cdr3": 3.1472625732421875, + "cdr1_fw_aligned": 3.2818243503570557, + "cdr2_fw_aligned": 1.9423540830612183, + "cdr3_fw_aligned": 8.759775161743164, + "num_residues": 122, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 560, + "num_gt_atoms": 488, + "num_aligned_atoms": 488 + } +} \ No newline at end of file diff --git a/8s61_B__A_sample_2_rmsd.json b/8s61_B__A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..f93e29d4d103ce9754ad2a63be7cc1f6f60aaa24 --- /dev/null +++ b/8s61_B__A_sample_2_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8s61_B__A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.8109872341156006, + "cdr": 5.225142478942871, + "framework": 1.3224068880081177, + "cdr_fw_aligned": 6.304107189178467 + }, + "num_pred_atoms": 903, + "num_gt_atoms": 935, + "num_aligned_atoms": 889, + "alignment_coverage": { + "pred_coverage": 0.9844961240310077, + "gt_coverage": 0.9508021390374332, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 2.8109872341156006, + "cdr": 5.225142478942871, + "framework": 1.3224068880081177, + "cdr_fw_aligned": 6.304107189178467, + "cdr1": 3.247785806655884, + "cdr2": 2.695492744445801, + "cdr3": 4.075969219207764, + "cdr1_fw_aligned": 5.6801252365112305, + "cdr2_fw_aligned": 4.313923358917236, + "cdr3_fw_aligned": 7.365057468414307, + "num_residues": 122, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 903, + "num_gt_atoms": 935, + "num_aligned_atoms": 889 + } +} \ No newline at end of file diff --git a/8s61_B__A_sample_2_rmsd_backbone.json b/8s61_B__A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..0856dc49be1e50e033604122dcaae767ea40c512 --- /dev/null +++ b/8s61_B__A_sample_2_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8s61_B__A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.552839756011963, + "cdr": 4.179687976837158, + "framework": 0.6594128608703613, + "cdr_fw_aligned": 5.763617038726807 + }, + "num_pred_atoms": 488, + "num_gt_atoms": 488, + "num_aligned_atoms": 488, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "B", + "total": 2.552839756011963, + "cdr": 4.179687976837158, + "framework": 0.6594128608703613, + "cdr_fw_aligned": 5.763617038726807, + "cdr1": 2.3293490409851074, + "cdr2": 1.4648443460464478, + "cdr3": 2.9031522274017334, + "cdr1_fw_aligned": 3.4279472827911377, + "cdr2_fw_aligned": 2.0881786346435547, + "cdr3_fw_aligned": 7.504785060882568, + "num_residues": 122, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 488, + "num_gt_atoms": 488, + "num_aligned_atoms": 488 + } +} \ No newline at end of file diff --git a/8s61_B__A_sample_3_rmsd.json b/8s61_B__A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..d2fd5aac113c2b0a59048c4f46b0cd4a03ed68cb --- /dev/null +++ b/8s61_B__A_sample_3_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8s61_B__A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.9564130306243896, + "cdr": 5.408108711242676, + "framework": 1.6380151510238647, + "cdr_fw_aligned": 6.262204170227051 + }, + "num_pred_atoms": 903, + "num_gt_atoms": 935, + "num_aligned_atoms": 889, + "alignment_coverage": { + "pred_coverage": 0.9844961240310077, + "gt_coverage": 0.9508021390374332, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 2.9564130306243896, + "cdr": 5.408108711242676, + "framework": 1.6380151510238647, + "cdr_fw_aligned": 6.262204170227051, + "cdr1": 3.1581456661224365, + "cdr2": 2.8119773864746094, + "cdr3": 4.1922173500061035, + "cdr1_fw_aligned": 5.106973171234131, + "cdr2_fw_aligned": 4.61890983581543, + "cdr3_fw_aligned": 7.429081916809082, + "num_residues": 122, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 903, + "num_gt_atoms": 935, + "num_aligned_atoms": 889 + } +} \ No newline at end of file diff --git a/8scx_H_L_C_sample_4_rmsd_backbone.json b/8scx_H_L_C_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..0a18a96e0b579d0cc3870ce7e49367288ec8cdde --- /dev/null +++ b/8scx_H_L_C_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8scx_H_L_C_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 0.5768805742263794, + "cdr": 0.5301889926195145, + "framework": 0.5394596308469772, + "cdr_fw_aligned": 0.7993947863578796 + }, + "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": 0.7020896077156067, + "cdr": 0.6862055063247681, + "framework": 0.6385685801506042, + "cdr_fw_aligned": 1.0313539505004883, + "cdr1": 0.2560333013534546, + "cdr2": 0.3264900743961334, + "cdr3": 0.5138179659843445, + "cdr1_fw_aligned": 0.6294227838516235, + "cdr2_fw_aligned": 1.3468379974365234, + "cdr3_fw_aligned": 1.079844355583191, + "num_residues": 117, + "num_cdr_residues": 21 + }, + "light_chain": { + "chain_id": "L", + "total": 0.4516715407371521, + "cdr": 0.37417247891426086, + "framework": 0.4403506815433502, + "cdr_fw_aligned": 0.567435622215271, + "cdr1": 0.36485278606414795, + "cdr2": 0.2910613715648651, + "cdr3": 0.248896062374115, + "cdr1_fw_aligned": 0.6671109199523926, + "cdr2_fw_aligned": 0.4490343928337097, + "cdr3_fw_aligned": 0.45880091190338135, + "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/8sfx_D__B_sample_4_rmsd_backbone.json b/8sfx_D__B_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..0b729ab03c5e360b39e774bae8c11b9b15264b71 --- /dev/null +++ b/8sfx_D__B_sample_4_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8sfx_D__B_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 0.7020098567008972, + "cdr": 0.6196282505989075, + "framework": 0.6749770641326904, + "cdr_fw_aligned": 0.8694812655448914 + }, + "num_pred_atoms": 568, + "num_gt_atoms": 480, + "num_aligned_atoms": 480, + "alignment_coverage": { + "pred_coverage": 0.8450704225352113, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 0.7020098567008972, + "cdr": 0.6196282505989075, + "framework": 0.6749770641326904, + "cdr_fw_aligned": 0.8694812655448914, + "cdr1": 0.3358912169933319, + "cdr2": 0.24568013846874237, + "cdr3": 0.38406458497047424, + "cdr1_fw_aligned": 1.1813119649887085, + "cdr2_fw_aligned": 1.0149866342544556, + "cdr3_fw_aligned": 0.6897712349891663, + "num_residues": 120, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 568, + "num_gt_atoms": 480, + "num_aligned_atoms": 480 + } +} \ No newline at end of file diff --git a/8sgi_H_L_A_sample_2_rmsd_backbone.json b/8sgi_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..a0c67741c53f0864a9475e5f949cefa93664f00a --- /dev/null +++ b/8sgi_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8sgi_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 0.8053365349769592, + "cdr": 1.1649941802024841, + "framework": 0.5253475904464722, + "cdr_fw_aligned": 1.422481119632721 + }, + "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": 1.0990338325500488, + "cdr": 1.8270524740219116, + "framework": 0.5715669393539429, + "cdr_fw_aligned": 2.2158141136169434, + "cdr1": 0.3581717312335968, + "cdr2": 0.2500268220901489, + "cdr3": 2.156639814376831, + "cdr1_fw_aligned": 0.5936574339866638, + "cdr2_fw_aligned": 0.9166896343231201, + "cdr3_fw_aligned": 3.098881483078003, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 0.5116392374038696, + "cdr": 0.5029358863830566, + "framework": 0.47912824153900146, + "cdr_fw_aligned": 0.6291481256484985, + "cdr1": 0.304024875164032, + "cdr2": 0.2927733063697815, + "cdr3": 0.6001222729682922, + "cdr1_fw_aligned": 0.5113202929496765, + "cdr2_fw_aligned": 0.5581297874450684, + "cdr3_fw_aligned": 0.8188062906265259, + "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/8sgi_H_L_A_sample_3_rmsd_backbone.json b/8sgi_H_L_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..b6cfbffa1010ceadb649a38a57d4328afa0338d9 --- /dev/null +++ b/8sgi_H_L_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8sgi_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 0.9208589196205139, + "cdr": 1.214165359735489, + "framework": 0.7185728549957275, + "cdr_fw_aligned": 1.4623638093471527 + }, + "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": 1.1542283296585083, + "cdr": 1.7541470527648926, + "framework": 0.8175531625747681, + "cdr_fw_aligned": 1.9938253164291382, + "cdr1": 0.27981677651405334, + "cdr2": 0.22035451233386993, + "cdr3": 2.299924850463867, + "cdr1_fw_aligned": 0.735759973526001, + "cdr2_fw_aligned": 0.6587026715278625, + "cdr3_fw_aligned": 2.7837424278259277, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 0.6874895095825195, + "cdr": 0.6741836667060852, + "framework": 0.619592547416687, + "cdr_fw_aligned": 0.9309023022651672, + "cdr1": 0.3389696776866913, + "cdr2": 0.2632874846458435, + "cdr3": 0.7057408094406128, + "cdr1_fw_aligned": 0.6561474800109863, + "cdr2_fw_aligned": 0.5212403535842896, + "cdr3_fw_aligned": 1.4169001579284668, + "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/8sgj_H_L_A_sample_2_rmsd_backbone.json b/8sgj_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..80d747bbfd12fe253a194443f4fa163cdba8803e --- /dev/null +++ b/8sgj_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8sgj_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 0.8274092674255371, + "cdr": 1.1835469007492065, + "framework": 0.5469488501548767, + "cdr_fw_aligned": 1.4607103168964386 + }, + "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": 1.1190215349197388, + "cdr": 1.8366844654083252, + "framework": 0.5990174412727356, + "cdr_fw_aligned": 2.242612361907959, + "cdr1": 0.36461251974105835, + "cdr2": 0.25936880707740784, + "cdr3": 2.1463422775268555, + "cdr1_fw_aligned": 0.6383018493652344, + "cdr2_fw_aligned": 0.9206483364105225, + "cdr3_fw_aligned": 3.133091926574707, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 0.5357969999313354, + "cdr": 0.5304093360900879, + "framework": 0.4948802590370178, + "cdr_fw_aligned": 0.6788082718849182, + "cdr1": 0.3184530735015869, + "cdr2": 0.34039366245269775, + "cdr3": 0.604786217212677, + "cdr1_fw_aligned": 0.5426896810531616, + "cdr2_fw_aligned": 0.6574389934539795, + "cdr3_fw_aligned": 0.8611639142036438, + "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/8sgj_H_L_A_sample_3_rmsd_backbone.json b/8sgj_H_L_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..da20e8e3c0fb1b019c216d18740d27ef3b347347 --- /dev/null +++ b/8sgj_H_L_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8sgj_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 0.9299764335155487, + "cdr": 1.223847210407257, + "framework": 0.7282849252223969, + "cdr_fw_aligned": 1.4767959713935852 + }, + "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": 1.155060052871704, + "cdr": 1.7363994121551514, + "framework": 0.8336389064788818, + "cdr_fw_aligned": 1.9700340032577515, + "cdr1": 0.2793949246406555, + "cdr2": 0.21961596608161926, + "cdr3": 2.2811923027038574, + "cdr1_fw_aligned": 0.7655214667320251, + "cdr2_fw_aligned": 0.6600626111030579, + "cdr3_fw_aligned": 2.743324041366577, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 0.7048928141593933, + "cdr": 0.7112950086593628, + "framework": 0.6229309439659119, + "cdr_fw_aligned": 0.983557939529419, + "cdr1": 0.34205392003059387, + "cdr2": 0.2656930088996887, + "cdr3": 0.7415226697921753, + "cdr1_fw_aligned": 0.6751438975334167, + "cdr2_fw_aligned": 0.5838932394981384, + "cdr3_fw_aligned": 1.500128149986267, + "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/8sgt_H_L_A_sample_1_rmsd.json b/8sgt_H_L_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..d495f5e67ca2e633173212e8102b44a906f75f74 --- /dev/null +++ b/8sgt_H_L_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8sgt_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.288402497768402, + "cdr": 1.6561750173568726, + "framework": 1.0558279156684875, + "cdr_fw_aligned": 1.9948012828826904 + }, + "num_pred_atoms": 3318, + "num_gt_atoms": 1757, + "num_aligned_atoms": 1668, + "alignment_coverage": { + "pred_coverage": 0.5027124773960217, + "gt_coverage": 0.9493454752418896, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.5498460531234741, + "cdr": 2.4501051902770996, + "framework": 1.0638495683670044, + "cdr_fw_aligned": 2.975447177886963, + "cdr1": 0.8226031064987183, + "cdr2": 0.9211961627006531, + "cdr3": 2.958566427230835, + "cdr1_fw_aligned": 0.9849392771720886, + "cdr2_fw_aligned": 1.2882792949676514, + "cdr3_fw_aligned": 4.205958843231201, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 1.02695894241333, + "cdr": 0.8622448444366455, + "framework": 1.0478062629699707, + "cdr_fw_aligned": 1.014155387878418, + "cdr1": 0.688555896282196, + "cdr2": 0.6317997574806213, + "cdr3": 0.9215292930603027, + "cdr1_fw_aligned": 0.9227247834205627, + "cdr2_fw_aligned": 0.9734232425689697, + "cdr3_fw_aligned": 1.1293792724609375, + "num_residues": 110, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1816, + "num_gt_atoms": 941, + "num_aligned_atoms": 891 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1502, + "num_gt_atoms": 816, + "num_aligned_atoms": 777 + } +} \ No newline at end of file diff --git a/8sgt_H_L_A_sample_1_rmsd_backbone.json b/8sgt_H_L_A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..5e7dcfe8775c66d4ceb7bfb9dcc48800f021c05c --- /dev/null +++ b/8sgt_H_L_A_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8sgt_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.0391396284103394, + "cdr": 1.4678687751293182, + "framework": 0.6898289620876312, + "cdr_fw_aligned": 1.821919322013855 + }, + "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": 1.3641011714935303, + "cdr": 2.1172244548797607, + "framework": 0.7505801320075989, + "cdr_fw_aligned": 2.7001664638519287, + "cdr1": 0.38391628861427307, + "cdr2": 0.44108179211616516, + "cdr3": 2.4349730014801025, + "cdr1_fw_aligned": 0.6949130296707153, + "cdr2_fw_aligned": 0.9039257168769836, + "cdr3_fw_aligned": 3.8077802658081055, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 0.7141780853271484, + "cdr": 0.8185130953788757, + "framework": 0.6290777921676636, + "cdr_fw_aligned": 0.9436721801757812, + "cdr1": 0.4442138969898224, + "cdr2": 0.5220158696174622, + "cdr3": 1.0582929849624634, + "cdr1_fw_aligned": 0.6769929528236389, + "cdr2_fw_aligned": 0.8889634609222412, + "cdr3_fw_aligned": 1.2809386253356934, + "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/8sgt_H_L_A_sample_2_rmsd.json b/8sgt_H_L_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..baa52ca8f7b51bdd3ce8e81d23df94322d54512b --- /dev/null +++ b/8sgt_H_L_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8sgt_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.160961925983429, + "cdr": 1.3838661313056946, + "framework": 1.0319941341876984, + "cdr_fw_aligned": 1.5952496230602264 + }, + "num_pred_atoms": 3318, + "num_gt_atoms": 1757, + "num_aligned_atoms": 1668, + "alignment_coverage": { + "pred_coverage": 0.5027124773960217, + "gt_coverage": 0.9493454752418896, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.3203518390655518, + "cdr": 2.0612897872924805, + "framework": 0.9993281960487366, + "cdr_fw_aligned": 2.3623077869415283, + "cdr1": 0.8345686197280884, + "cdr2": 0.8614180684089661, + "cdr3": 2.396394968032837, + "cdr1_fw_aligned": 0.9552526473999023, + "cdr2_fw_aligned": 1.099928855895996, + "cdr3_fw_aligned": 3.2976016998291016, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 1.0015720129013062, + "cdr": 0.7064424753189087, + "framework": 1.0646600723266602, + "cdr_fw_aligned": 0.8281914591789246, + "cdr1": 0.6050667762756348, + "cdr2": 0.5030080080032349, + "cdr3": 0.7277404069900513, + "cdr1_fw_aligned": 0.7543224096298218, + "cdr2_fw_aligned": 0.832038402557373, + "cdr3_fw_aligned": 0.9038732647895813, + "num_residues": 110, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1816, + "num_gt_atoms": 941, + "num_aligned_atoms": 891 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1502, + "num_gt_atoms": 816, + "num_aligned_atoms": 777 + } +} \ No newline at end of file diff --git a/8sgt_H_L_A_sample_3_rmsd.json b/8sgt_H_L_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..419da4f4c04c313436c305ff9124a4c0dcd97920 --- /dev/null +++ b/8sgt_H_L_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8sgt_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.2696860432624817, + "cdr": 1.5630390048027039, + "framework": 1.1362281441688538, + "cdr_fw_aligned": 1.7602580189704895 + }, + "num_pred_atoms": 3318, + "num_gt_atoms": 1757, + "num_aligned_atoms": 1668, + "alignment_coverage": { + "pred_coverage": 0.5027124773960217, + "gt_coverage": 0.9493454752418896, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.4566490650177002, + "cdr": 2.039288282394409, + "framework": 1.2512414455413818, + "cdr_fw_aligned": 2.198596239089966, + "cdr1": 0.821266770362854, + "cdr2": 0.8241010308265686, + "cdr3": 2.6550562381744385, + "cdr1_fw_aligned": 1.015443205833435, + "cdr2_fw_aligned": 1.0808525085449219, + "cdr3_fw_aligned": 3.0337934494018555, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 1.0827230215072632, + "cdr": 1.0867897272109985, + "framework": 1.0212148427963257, + "cdr_fw_aligned": 1.3219197988510132, + "cdr1": 1.1069574356079102, + "cdr2": 0.45221105217933655, + "cdr3": 0.74720299243927, + "cdr1_fw_aligned": 1.3863093852996826, + "cdr2_fw_aligned": 0.7523056864738464, + "cdr3_fw_aligned": 1.4758014678955078, + "num_residues": 110, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1816, + "num_gt_atoms": 941, + "num_aligned_atoms": 891 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1502, + "num_gt_atoms": 816, + "num_aligned_atoms": 777 + } +} \ No newline at end of file diff --git a/8sic_A_B_E_sample_0_rmsd_backbone.json b/8sic_A_B_E_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..b6aa459eb3faa14d09e1c9d5bd0e73140d80c0b6 --- /dev/null +++ b/8sic_A_B_E_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8sic_A_B_E_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 9.247273921966553, + "cdr": 0.82564377784729, + "framework": 8.785040855407715, + "cdr_fw_aligned": 13.321483135223389 + }, + "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": 9.584718704223633, + "cdr": 1.010939359664917, + "framework": 9.457594871520996, + "cdr_fw_aligned": 11.681811332702637, + "cdr1": 0.3434164524078369, + "cdr2": 0.29164955019950867, + "cdr3": 1.134531855583191, + "cdr1_fw_aligned": 16.562610626220703, + "cdr2_fw_aligned": 13.557689666748047, + "cdr3_fw_aligned": 7.140519618988037, + "num_residues": 222, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "B", + "total": 8.909829139709473, + "cdr": 0.6403481960296631, + "framework": 8.112486839294434, + "cdr_fw_aligned": 14.96115493774414, + "cdr1": 0.45612913370132446, + "cdr2": 0.27726516127586365, + "cdr3": 0.35791081190109253, + "cdr1_fw_aligned": 16.709217071533203, + "cdr2_fw_aligned": 11.778616905212402, + "cdr3_fw_aligned": 14.40585994720459, + "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/8sic_A_B_E_sample_1_rmsd_backbone.json b/8sic_A_B_E_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..8a63514ace64f2676eeeeffe951d796370be3308 --- /dev/null +++ b/8sic_A_B_E_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8sic_A_B_E_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 8.699617862701416, + "cdr": 0.5272998213768005, + "framework": 8.25228214263916, + "cdr_fw_aligned": 12.76914119720459 + }, + "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": 8.953804969787598, + "cdr": 0.6043996214866638, + "framework": 8.776230812072754, + "cdr_fw_aligned": 11.376355171203613, + "cdr1": 0.4127626121044159, + "cdr2": 0.31457722187042236, + "cdr3": 0.4727591276168823, + "cdr1_fw_aligned": 15.780052185058594, + "cdr2_fw_aligned": 12.626507759094238, + "cdr3_fw_aligned": 7.770293235778809, + "num_residues": 222, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "B", + "total": 8.445430755615234, + "cdr": 0.45020002126693726, + "framework": 7.728333473205566, + "cdr_fw_aligned": 14.161927223205566, + "cdr1": 0.3549875020980835, + "cdr2": 0.2597368657588959, + "cdr3": 0.30188697576522827, + "cdr1_fw_aligned": 15.926666259765625, + "cdr2_fw_aligned": 11.405010223388672, + "cdr3_fw_aligned": 13.335442543029785, + "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/8sic_A_B_E_sample_4_rmsd.json b/8sic_A_B_E_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..05cd94b1f3911be0688b5ffa1ccd26ab63ece4a8 --- /dev/null +++ b/8sic_A_B_E_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8sic_A_B_E_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 6.221986770629883, + "cdr": 0.7474445104598999, + "framework": 5.990984678268433, + "cdr_fw_aligned": 8.767674446105957 + }, + "num_pred_atoms": 3202, + "num_gt_atoms": 3282, + "num_aligned_atoms": 3179, + "alignment_coverage": { + "pred_coverage": 0.9928169893816364, + "gt_coverage": 0.9686166971358927, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 6.748690128326416, + "cdr": 0.753567099571228, + "framework": 6.6531982421875, + "cdr_fw_aligned": 8.285658836364746, + "cdr1": 0.9136905670166016, + "cdr2": 0.6123955249786377, + "cdr3": 0.6859754920005798, + "cdr1_fw_aligned": 11.591531753540039, + "cdr2_fw_aligned": 9.255977630615234, + "cdr3_fw_aligned": 5.9108428955078125, + "num_residues": 222, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "B", + "total": 5.69528341293335, + "cdr": 0.7413219213485718, + "framework": 5.328771114349365, + "cdr_fw_aligned": 9.249690055847168, + "cdr1": 0.5099411010742188, + "cdr2": 0.4700280427932739, + "cdr3": 0.7926791310310364, + "cdr1_fw_aligned": 10.189592361450195, + "cdr2_fw_aligned": 8.033464431762695, + "cdr3_fw_aligned": 8.854093551635742, + "num_residues": 215, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1635, + "num_gt_atoms": 1678, + "num_aligned_atoms": 1626 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1567, + "num_gt_atoms": 1604, + "num_aligned_atoms": 1553 + } +} \ No newline at end of file diff --git a/8sit_H_L_A_sample_4_rmsd.json b/8sit_H_L_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..4a3a3fdf7377d497fd7f50b6c1b1f2e0888214c9 --- /dev/null +++ b/8sit_H_L_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8sit_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 11.441302299499512, + "cdr": 1.7492225766181946, + "framework": 10.962005615234375, + "cdr_fw_aligned": 16.759745121002197 + }, + "num_pred_atoms": 3251, + "num_gt_atoms": 3126, + "num_aligned_atoms": 3016, + "alignment_coverage": { + "pred_coverage": 0.9277145493694248, + "gt_coverage": 0.9648112603966731, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 11.051993370056152, + "cdr": 1.9904335737228394, + "framework": 10.950078010559082, + "cdr_fw_aligned": 14.041743278503418, + "cdr1": 0.8928928375244141, + "cdr2": 2.218078136444092, + "cdr3": 1.8929870128631592, + "cdr1_fw_aligned": 17.488910675048828, + "cdr2_fw_aligned": 15.45363712310791, + "cdr3_fw_aligned": 12.07645320892334, + "num_residues": 221, + "num_cdr_residues": 32 + }, + "light_chain": { + "chain_id": "L", + "total": 11.830611228942871, + "cdr": 1.5080115795135498, + "framework": 10.973933219909668, + "cdr_fw_aligned": 19.477746963500977, + "cdr1": 1.813278079032898, + "cdr2": 0.4391458034515381, + "cdr3": 0.6857700347900391, + "cdr1_fw_aligned": 21.880712509155273, + "cdr2_fw_aligned": 15.011085510253906, + "cdr3_fw_aligned": 19.442373275756836, + "num_residues": 210, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1687, + "num_gt_atoms": 1618, + "num_aligned_atoms": 1553 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1564, + "num_gt_atoms": 1508, + "num_aligned_atoms": 1463 + } +} \ No newline at end of file diff --git a/8slb_H_L_A_sample_0_rmsd.json b/8slb_H_L_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..548db9d06341b716caed1ffc8b43405dd7d1ec2e --- /dev/null +++ b/8slb_H_L_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8slb_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 3.001795172691345, + "cdr": 3.3996089696884155, + "framework": 2.2262121438980103, + "cdr_fw_aligned": 6.195856213569641 + }, + "num_pred_atoms": 3393, + "num_gt_atoms": 3344, + "num_aligned_atoms": 3236, + "alignment_coverage": { + "pred_coverage": 0.9537282640730916, + "gt_coverage": 0.9677033492822966, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.7985715866088867, + "cdr": 5.925177097320557, + "framework": 2.3814640045166016, + "cdr_fw_aligned": 8.88497543334961, + "cdr1": 1.0234696865081787, + "cdr2": 1.867421269416809, + "cdr3": 5.923781871795654, + "cdr1_fw_aligned": 2.4665000438690186, + "cdr2_fw_aligned": 3.611574649810791, + "cdr3_fw_aligned": 11.11633586883545, + "num_residues": 222, + "num_cdr_residues": 34 + }, + "light_chain": { + "chain_id": "L", + "total": 2.2050187587738037, + "cdr": 0.8740408420562744, + "framework": 2.070960283279419, + "cdr_fw_aligned": 3.506736993789673, + "cdr1": 0.8734874725341797, + "cdr2": 0.19475767016410828, + "cdr3": 0.9174103736877441, + "cdr1_fw_aligned": 3.7051310539245605, + "cdr2_fw_aligned": 2.531520128250122, + "cdr3_fw_aligned": 3.781201124191284, + "num_residues": 214, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1770, + "num_gt_atoms": 1704, + "num_aligned_atoms": 1632 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1623, + "num_gt_atoms": 1640, + "num_aligned_atoms": 1604 + } +} \ No newline at end of file diff --git a/8slb_H_L_A_sample_1_rmsd.json b/8slb_H_L_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..b1402b5754831899d902d81520a5137f4ab9ae96 --- /dev/null +++ b/8slb_H_L_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8slb_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.829160213470459, + "cdr": 3.900969535112381, + "framework": 1.773530900478363, + "cdr_fw_aligned": 6.511684894561768 + }, + "num_pred_atoms": 3393, + "num_gt_atoms": 3344, + "num_aligned_atoms": 3236, + "alignment_coverage": { + "pred_coverage": 0.9537282640730916, + "gt_coverage": 0.9677033492822966, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 4.12335729598999, + "cdr": 6.880435943603516, + "framework": 2.0870184898376465, + "cdr_fw_aligned": 10.750372886657715, + "cdr1": 1.0767183303833008, + "cdr2": 1.8231347799301147, + "cdr3": 5.938721656799316, + "cdr1_fw_aligned": 4.176271438598633, + "cdr2_fw_aligned": 3.8150577545166016, + "cdr3_fw_aligned": 13.378495216369629, + "num_residues": 222, + "num_cdr_residues": 34 + }, + "light_chain": { + "chain_id": "L", + "total": 1.5349631309509277, + "cdr": 0.9215031266212463, + "framework": 1.4600433111190796, + "cdr_fw_aligned": 2.2729969024658203, + "cdr1": 0.9807363748550415, + "cdr2": 0.16474035382270813, + "cdr3": 0.9436758160591125, + "cdr1_fw_aligned": 2.5471489429473877, + "cdr2_fw_aligned": 2.4132111072540283, + "cdr3_fw_aligned": 1.821142554283142, + "num_residues": 214, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1770, + "num_gt_atoms": 1704, + "num_aligned_atoms": 1632 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1623, + "num_gt_atoms": 1640, + "num_aligned_atoms": 1604 + } +} \ No newline at end of file diff --git a/8slb_H_L_A_sample_3_rmsd.json b/8slb_H_L_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..7108b349d4d283612d6b348aacbd1506ce90709f --- /dev/null +++ b/8slb_H_L_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8slb_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.4060351848602295, + "cdr": 3.35704243183136, + "framework": 1.5986510515213013, + "cdr_fw_aligned": 5.383015871047974 + }, + "num_pred_atoms": 3393, + "num_gt_atoms": 3344, + "num_aligned_atoms": 3236, + "alignment_coverage": { + "pred_coverage": 0.9537282640730916, + "gt_coverage": 0.9677033492822966, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.441856861114502, + "cdr": 5.836541175842285, + "framework": 1.8857505321502686, + "cdr_fw_aligned": 8.74982738494873, + "cdr1": 1.0115267038345337, + "cdr2": 0.6699997186660767, + "cdr3": 4.951347351074219, + "cdr1_fw_aligned": 4.040048599243164, + "cdr2_fw_aligned": 3.6348114013671875, + "cdr3_fw_aligned": 10.763222694396973, + "num_residues": 222, + "num_cdr_residues": 34 + }, + "light_chain": { + "chain_id": "L", + "total": 1.370213508605957, + "cdr": 0.8775436878204346, + "framework": 1.311551570892334, + "cdr_fw_aligned": 2.016204357147217, + "cdr1": 0.8511772751808167, + "cdr2": 0.1676381379365921, + "cdr3": 0.9669999480247498, + "cdr1_fw_aligned": 2.24061918258667, + "cdr2_fw_aligned": 1.9621800184249878, + "cdr3_fw_aligned": 1.773768663406372, + "num_residues": 214, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1770, + "num_gt_atoms": 1704, + "num_aligned_atoms": 1632 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1623, + "num_gt_atoms": 1640, + "num_aligned_atoms": 1604 + } +} \ No newline at end of file diff --git a/8smm_H_L_A_sample_2_rmsd_backbone.json b/8smm_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..ddc208000406285c31a6ee90c47f111572048dd6 --- /dev/null +++ b/8smm_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8smm_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.4516527652740479, + "cdr": 2.3936665058135986, + "framework": 0.809902161359787, + "cdr_fw_aligned": 2.680874228477478 + }, + "num_pred_atoms": 1796, + "num_gt_atoms": 920, + "num_aligned_atoms": 920, + "alignment_coverage": { + "pred_coverage": 0.512249443207127, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.5692998170852661, + "cdr": 2.8615496158599854, + "framework": 0.70879727602005, + "cdr_fw_aligned": 3.124535322189331, + "cdr1": 0.2862222194671631, + "cdr2": 0.9486591219902039, + "cdr3": 3.112523078918457, + "cdr1_fw_aligned": 0.605568528175354, + "cdr2_fw_aligned": 1.226920247077942, + "cdr3_fw_aligned": 4.2425923347473145, + "num_residues": 124, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 1.3340057134628296, + "cdr": 1.925783395767212, + "framework": 0.9110070466995239, + "cdr_fw_aligned": 2.237213134765625, + "cdr1": 2.3515236377716064, + "cdr2": 0.33981671929359436, + "cdr3": 1.6409037113189697, + "cdr1_fw_aligned": 2.893636465072632, + "cdr2_fw_aligned": 0.5074342489242554, + "cdr3_fw_aligned": 2.1404027938842773, + "num_residues": 106, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 936, + "num_gt_atoms": 496, + "num_aligned_atoms": 496 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 860, + "num_gt_atoms": 424, + "num_aligned_atoms": 424 + } +} \ No newline at end of file diff --git a/8smn_H_L_A_sample_2_rmsd_backbone.json b/8smn_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..b6c1d1af97557871f3ef3ad3c1c08cb37314fb4c --- /dev/null +++ b/8smn_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8smn_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.4891996383666992, + "cdr": 2.509369194507599, + "framework": 0.7116910517215729, + "cdr_fw_aligned": 2.8821035623550415 + }, + "num_pred_atoms": 1796, + "num_gt_atoms": 920, + "num_aligned_atoms": 920, + "alignment_coverage": { + "pred_coverage": 0.512249443207127, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.6466795206069946, + "cdr": 3.080592393875122, + "framework": 0.5760003328323364, + "cdr_fw_aligned": 3.4211533069610596, + "cdr1": 0.32540932297706604, + "cdr2": 0.952983021736145, + "cdr3": 3.2947585582733154, + "cdr1_fw_aligned": 0.5958148241043091, + "cdr2_fw_aligned": 1.0885194540023804, + "cdr3_fw_aligned": 4.678386211395264, + "num_residues": 124, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 1.3317197561264038, + "cdr": 1.9381459951400757, + "framework": 0.8473817706108093, + "cdr_fw_aligned": 2.3430538177490234, + "cdr1": 2.3631677627563477, + "cdr2": 0.3841328024864197, + "cdr3": 1.5983318090438843, + "cdr1_fw_aligned": 2.9938735961914062, + "cdr2_fw_aligned": 0.5514408349990845, + "cdr3_fw_aligned": 2.2974085807800293, + "num_residues": 106, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 936, + "num_gt_atoms": 496, + "num_aligned_atoms": 496 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 860, + "num_gt_atoms": 424, + "num_aligned_atoms": 424 + } +} \ No newline at end of file diff --git a/8smn_H_L_A_sample_4_rmsd.json b/8smn_H_L_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..3173078e7b32e20cb13311db3af2d7e7e52ddce2 --- /dev/null +++ b/8smn_H_L_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8smn_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.5550039410591125, + "cdr": 2.4450918436050415, + "framework": 1.1237025558948517, + "cdr_fw_aligned": 2.7912153005599976 + }, + "num_pred_atoms": 3312, + "num_gt_atoms": 1732, + "num_aligned_atoms": 1648, + "alignment_coverage": { + "pred_coverage": 0.4975845410628019, + "gt_coverage": 0.9515011547344111, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.4926025867462158, + "cdr": 2.6394095420837402, + "framework": 0.9440447688102722, + "cdr_fw_aligned": 2.9826602935791016, + "cdr1": 0.7573020458221436, + "cdr2": 0.9675481915473938, + "cdr3": 3.2156260013580322, + "cdr1_fw_aligned": 1.1317107677459717, + "cdr2_fw_aligned": 1.0978721380233765, + "cdr3_fw_aligned": 3.9000864028930664, + "num_residues": 124, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 1.6174052953720093, + "cdr": 2.2507741451263428, + "framework": 1.3033603429794312, + "cdr_fw_aligned": 2.5997703075408936, + "cdr1": 2.8297479152679443, + "cdr2": 0.378783643245697, + "cdr3": 1.7612981796264648, + "cdr1_fw_aligned": 3.3268895149230957, + "cdr2_fw_aligned": 0.48976385593414307, + "cdr3_fw_aligned": 2.413914680480957, + "num_residues": 106, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1698, + "num_gt_atoms": 937, + "num_aligned_atoms": 885 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1614, + "num_gt_atoms": 795, + "num_aligned_atoms": 763 + } +} \ No newline at end of file diff --git a/8smp_H_L_A_sample_0_rmsd_backbone.json b/8smp_H_L_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..78d5b14f40b38b5eba8f5025a8a60e4711159c6c --- /dev/null +++ b/8smp_H_L_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8smp_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.031515896320343, + "cdr": 3.2809837460517883, + "framework": 0.694900780916214, + "cdr_fw_aligned": 4.298607587814331 + }, + "num_pred_atoms": 1796, + "num_gt_atoms": 920, + "num_aligned_atoms": 920, + "alignment_coverage": { + "pred_coverage": 0.512249443207127, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.769632577896118, + "cdr": 4.721597194671631, + "framework": 0.5387979745864868, + "cdr_fw_aligned": 6.372032642364502, + "cdr1": 0.2843119502067566, + "cdr2": 0.9383789896965027, + "cdr3": 4.324835777282715, + "cdr1_fw_aligned": 0.5824042558670044, + "cdr2_fw_aligned": 1.1036409139633179, + "cdr3_fw_aligned": 8.809866905212402, + "num_residues": 124, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 1.2933992147445679, + "cdr": 1.8403702974319458, + "framework": 0.8510035872459412, + "cdr_fw_aligned": 2.22518253326416, + "cdr1": 2.250102996826172, + "cdr2": 0.3368016183376312, + "cdr3": 1.6839221715927124, + "cdr1_fw_aligned": 2.74963116645813, + "cdr2_fw_aligned": 0.9912440776824951, + "cdr3_fw_aligned": 2.2021546363830566, + "num_residues": 106, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 936, + "num_gt_atoms": 496, + "num_aligned_atoms": 496 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 860, + "num_gt_atoms": 424, + "num_aligned_atoms": 424 + } +} \ No newline at end of file diff --git a/8smp_H_L_A_sample_1_rmsd_backbone.json b/8smp_H_L_A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..d931cbda50bcbc748822dab3deb0ef553951e99f --- /dev/null +++ b/8smp_H_L_A_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8smp_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.5454577207565308, + "cdr": 2.6054844856262207, + "framework": 0.8240192532539368, + "cdr_fw_aligned": 2.91080904006958 + }, + "num_pred_atoms": 1796, + "num_gt_atoms": 920, + "num_aligned_atoms": 920, + "alignment_coverage": { + "pred_coverage": 0.512249443207127, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.7399317026138306, + "cdr": 3.264122247695923, + "framework": 0.805211067199707, + "cdr_fw_aligned": 3.456570625305176, + "cdr1": 0.29902002215385437, + "cdr2": 0.9051809906959534, + "cdr3": 3.388953924179077, + "cdr1_fw_aligned": 0.6509480476379395, + "cdr2_fw_aligned": 1.0880510807037354, + "cdr3_fw_aligned": 4.724733352661133, + "num_residues": 124, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 1.350983738899231, + "cdr": 1.9468467235565186, + "framework": 0.8428274393081665, + "cdr_fw_aligned": 2.3650474548339844, + "cdr1": 2.4989867210388184, + "cdr2": 0.4365250766277313, + "cdr3": 1.4712862968444824, + "cdr1_fw_aligned": 3.1113550662994385, + "cdr2_fw_aligned": 0.8481007218360901, + "cdr3_fw_aligned": 2.095020294189453, + "num_residues": 106, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 936, + "num_gt_atoms": 496, + "num_aligned_atoms": 496 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 860, + "num_gt_atoms": 424, + "num_aligned_atoms": 424 + } +} \ No newline at end of file diff --git a/8sne_C__A_sample_2_rmsd_backbone.json b/8sne_C__A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..9db4f2e3f7c03deb5889be04d7053d3ed4593bab --- /dev/null +++ b/8sne_C__A_sample_2_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8sne_C__A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 3.025315046310425, + "cdr": 3.9665513038635254, + "framework": 1.0998203754425049, + "cdr_fw_aligned": 7.519799709320068 + }, + "num_pred_atoms": 528, + "num_gt_atoms": 492, + "num_aligned_atoms": 492, + "alignment_coverage": { + "pred_coverage": 0.9318181818181818, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 3.025315046310425, + "cdr": 3.9665513038635254, + "framework": 1.0998203754425049, + "cdr_fw_aligned": 7.519799709320068, + "cdr1": 1.8404251337051392, + "cdr2": 0.16238389909267426, + "cdr3": 1.823036789894104, + "cdr1_fw_aligned": 2.9662604331970215, + "cdr2_fw_aligned": 1.4652475118637085, + "cdr3_fw_aligned": 9.992520332336426, + "num_residues": 123, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 528, + "num_gt_atoms": 492, + "num_aligned_atoms": 492 + } +} \ No newline at end of file diff --git a/8sne_C__A_sample_4_rmsd.json b/8sne_C__A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..2b0f7425cfd1150b2a9bc60aa684bcc17ee82154 --- /dev/null +++ b/8sne_C__A_sample_4_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8sne_C__A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.9891042709350586, + "cdr": 4.428655624389648, + "framework": 1.5898618698120117, + "cdr_fw_aligned": 7.306064605712891 + }, + "num_pred_atoms": 999, + "num_gt_atoms": 956, + "num_aligned_atoms": 906, + "alignment_coverage": { + "pred_coverage": 0.9069069069069069, + "gt_coverage": 0.9476987447698745, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 2.9891042709350586, + "cdr": 4.428655624389648, + "framework": 1.5898618698120117, + "cdr_fw_aligned": 7.306064605712891, + "cdr1": 2.755495071411133, + "cdr2": 0.8645099401473999, + "cdr3": 2.8676106929779053, + "cdr1_fw_aligned": 3.538207530975342, + "cdr2_fw_aligned": 1.6075410842895508, + "cdr3_fw_aligned": 9.655572891235352, + "num_residues": 123, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 999, + "num_gt_atoms": 956, + "num_aligned_atoms": 906 + } +} \ No newline at end of file diff --git a/8so3_Y_Z_X_sample_4_rmsd_backbone.json b/8so3_Y_Z_X_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..5113b6d016ac8f5219e3f4a79416fd88961f8c61 --- /dev/null +++ b/8so3_Y_Z_X_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8so3_Y_Z_X_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 9.641605377197266, + "cdr": 0.8988165855407715, + "framework": 9.281569957733154, + "cdr_fw_aligned": 12.954799175262451 + }, + "num_pred_atoms": 1960, + "num_gt_atoms": 1715, + "num_aligned_atoms": 1715, + "alignment_coverage": { + "pred_coverage": 0.875, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "Y", + "total": 8.797351837158203, + "cdr": 0.9665030837059021, + "framework": 8.549689292907715, + "cdr_fw_aligned": 12.203658103942871, + "cdr1": 0.4395205080509186, + "cdr2": 0.29857975244522095, + "cdr3": 0.807151734828949, + "cdr1_fw_aligned": 13.148978233337402, + "cdr2_fw_aligned": 10.51470947265625, + "cdr3_fw_aligned": 12.456921577453613, + "num_residues": 213, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "Z", + "total": 10.485858917236328, + "cdr": 0.8311300873756409, + "framework": 10.013450622558594, + "cdr_fw_aligned": 13.705940246582031, + "cdr1": 0.7249876856803894, + "cdr2": 0.44824501872062683, + "cdr3": 0.4224347472190857, + "cdr1_fw_aligned": 13.612028121948242, + "cdr2_fw_aligned": 10.827462196350098, + "cdr3_fw_aligned": 15.717988967895508, + "num_residues": 216, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1008, + "num_gt_atoms": 852, + "num_aligned_atoms": 852 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 952, + "num_gt_atoms": 863, + "num_aligned_atoms": 863 + } +} \ No newline at end of file diff --git a/8sr0_Y_Z_X_sample_0_rmsd.json b/8sr0_Y_Z_X_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..52e50fcbd09ee280d52348570f5835cecbc47d97 --- /dev/null +++ b/8sr0_Y_Z_X_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8sr0_Y_Z_X_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.3179990649223328, + "cdr": 1.2112609148025513, + "framework": 1.316112995147705, + "cdr_fw_aligned": 1.3236762881278992 + }, + "num_pred_atoms": 3672, + "num_gt_atoms": 1710, + "num_aligned_atoms": 1624, + "alignment_coverage": { + "pred_coverage": 0.4422657952069717, + "gt_coverage": 0.9497076023391813, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "Y", + "total": 1.363783597946167, + "cdr": 1.1353050470352173, + "framework": 1.3909533023834229, + "cdr_fw_aligned": 1.2287580966949463, + "cdr1": 0.9346073865890503, + "cdr2": 0.6116343140602112, + "cdr3": 1.2852978706359863, + "cdr1_fw_aligned": 1.2695039510726929, + "cdr2_fw_aligned": 0.7979154586791992, + "cdr3_fw_aligned": 1.3977043628692627, + "num_residues": 119, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "Z", + "total": 1.2722145318984985, + "cdr": 1.2872167825698853, + "framework": 1.2412726879119873, + "cdr_fw_aligned": 1.418594479560852, + "cdr1": 1.4618384838104248, + "cdr2": 0.8015056252479553, + "cdr3": 1.0261015892028809, + "cdr1_fw_aligned": 1.6696678400039673, + "cdr2_fw_aligned": 1.0216233730316162, + "cdr3_fw_aligned": 1.1732395887374878, + "num_residues": 109, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1872, + "num_gt_atoms": 900, + "num_aligned_atoms": 846 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1800, + "num_gt_atoms": 810, + "num_aligned_atoms": 778 + } +} \ No newline at end of file diff --git a/8sr0_Y_Z_X_sample_1_rmsd.json b/8sr0_Y_Z_X_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..e405ed771655f97011c948ee8373895305271037 --- /dev/null +++ b/8sr0_Y_Z_X_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8sr0_Y_Z_X_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.3540818691253662, + "cdr": 1.51706063747406, + "framework": 1.259809970855713, + "cdr_fw_aligned": 1.759499192237854 + }, + "num_pred_atoms": 3672, + "num_gt_atoms": 1710, + "num_aligned_atoms": 1624, + "alignment_coverage": { + "pred_coverage": 0.4422657952069717, + "gt_coverage": 0.9497076023391813, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "Y", + "total": 1.4292324781417847, + "cdr": 1.7977502346038818, + "framework": 1.2663490772247314, + "cdr_fw_aligned": 2.1350760459899902, + "cdr1": 0.9335123300552368, + "cdr2": 0.5644551515579224, + "cdr3": 2.158740282058716, + "cdr1_fw_aligned": 1.506752371788025, + "cdr2_fw_aligned": 0.9790490865707397, + "cdr3_fw_aligned": 2.8916518688201904, + "num_residues": 119, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "Z", + "total": 1.2789312601089478, + "cdr": 1.2363710403442383, + "framework": 1.2532708644866943, + "cdr_fw_aligned": 1.3839223384857178, + "cdr1": 1.256304383277893, + "cdr2": 0.7750452160835266, + "cdr3": 1.0694355964660645, + "cdr1_fw_aligned": 1.435878038406372, + "cdr2_fw_aligned": 1.142001748085022, + "cdr3_fw_aligned": 1.4407374858856201, + "num_residues": 109, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1872, + "num_gt_atoms": 900, + "num_aligned_atoms": 846 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1800, + "num_gt_atoms": 810, + "num_aligned_atoms": 778 + } +} \ No newline at end of file diff --git a/8sr0_Y_Z_X_sample_2_rmsd.json b/8sr0_Y_Z_X_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..c2f5a735af9358ac85808b067314d1eb135fff5f --- /dev/null +++ b/8sr0_Y_Z_X_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8sr0_Y_Z_X_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.317299246788025, + "cdr": 1.1637194752693176, + "framework": 1.3094815015792847, + "cdr_fw_aligned": 1.328735589981079 + }, + "num_pred_atoms": 3672, + "num_gt_atoms": 1710, + "num_aligned_atoms": 1624, + "alignment_coverage": { + "pred_coverage": 0.4422657952069717, + "gt_coverage": 0.9497076023391813, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "Y", + "total": 1.3563024997711182, + "cdr": 1.0243366956710815, + "framework": 1.3907036781311035, + "cdr_fw_aligned": 1.1993063688278198, + "cdr1": 0.9573326706886292, + "cdr2": 0.6869146227836609, + "cdr3": 0.9125750064849854, + "cdr1_fw_aligned": 1.4174997806549072, + "cdr2_fw_aligned": 1.02456533908844, + "cdr3_fw_aligned": 1.1192296743392944, + "num_residues": 119, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "Z", + "total": 1.2782959938049316, + "cdr": 1.3031022548675537, + "framework": 1.2282593250274658, + "cdr_fw_aligned": 1.4581648111343384, + "cdr1": 1.4781473875045776, + "cdr2": 0.7569939494132996, + "cdr3": 0.8743454217910767, + "cdr1_fw_aligned": 1.65719473361969, + "cdr2_fw_aligned": 1.0701351165771484, + "cdr3_fw_aligned": 1.324015736579895, + "num_residues": 109, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1872, + "num_gt_atoms": 900, + "num_aligned_atoms": 846 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1800, + "num_gt_atoms": 810, + "num_aligned_atoms": 778 + } +} \ No newline at end of file diff --git a/8sr0_Y_Z_X_sample_3_rmsd.json b/8sr0_Y_Z_X_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..3cf76a9004f92d92774e9a9b75921ca02e381bb4 --- /dev/null +++ b/8sr0_Y_Z_X_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8sr0_Y_Z_X_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.303523063659668, + "cdr": 1.058094084262848, + "framework": 1.3236764073371887, + "cdr_fw_aligned": 1.211246132850647 + }, + "num_pred_atoms": 3672, + "num_gt_atoms": 1710, + "num_aligned_atoms": 1624, + "alignment_coverage": { + "pred_coverage": 0.4422657952069717, + "gt_coverage": 0.9497076023391813, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "Y", + "total": 1.3547146320343018, + "cdr": 0.9339613914489746, + "framework": 1.401584267616272, + "cdr_fw_aligned": 1.113417148590088, + "cdr1": 0.9321240186691284, + "cdr2": 0.5982447862625122, + "cdr3": 0.7965303659439087, + "cdr1_fw_aligned": 1.286960244178772, + "cdr2_fw_aligned": 0.953925609588623, + "cdr3_fw_aligned": 1.0637880563735962, + "num_residues": 119, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "Z", + "total": 1.2523314952850342, + "cdr": 1.1822267770767212, + "framework": 1.2457685470581055, + "cdr_fw_aligned": 1.309075117111206, + "cdr1": 1.3626277446746826, + "cdr2": 0.8174363970756531, + "cdr3": 0.8659845590591431, + "cdr1_fw_aligned": 1.481863260269165, + "cdr2_fw_aligned": 1.1019943952560425, + "cdr3_fw_aligned": 1.118255615234375, + "num_residues": 109, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1872, + "num_gt_atoms": 900, + "num_aligned_atoms": 846 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1800, + "num_gt_atoms": 810, + "num_aligned_atoms": 778 + } +} \ No newline at end of file diff --git a/8sr0_Y_Z_X_sample_4_rmsd_backbone.json b/8sr0_Y_Z_X_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..dfcfe81f65ab2a20c5af2321e192a8d0630ffdfe --- /dev/null +++ b/8sr0_Y_Z_X_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8sr0_Y_Z_X_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.0368798971176147, + "cdr": 0.9093979299068451, + "framework": 1.0245100557804108, + "cdr_fw_aligned": 1.1079834699630737 + }, + "num_pred_atoms": 1960, + "num_gt_atoms": 911, + "num_aligned_atoms": 911, + "alignment_coverage": { + "pred_coverage": 0.46479591836734696, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "Y", + "total": 1.1532399654388428, + "cdr": 0.9345167875289917, + "framework": 1.1692630052566528, + "cdr_fw_aligned": 1.1462393999099731, + "cdr1": 0.42903679609298706, + "cdr2": 0.26831603050231934, + "cdr3": 0.8261796832084656, + "cdr1_fw_aligned": 1.1873998641967773, + "cdr2_fw_aligned": 0.9068003296852112, + "cdr3_fw_aligned": 1.2415879964828491, + "num_residues": 119, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "Z", + "total": 0.9205198287963867, + "cdr": 0.8842790722846985, + "framework": 0.8797571063041687, + "cdr_fw_aligned": 1.0697275400161743, + "cdr1": 0.9800462126731873, + "cdr2": 0.4401852488517761, + "cdr3": 0.4188682734966278, + "cdr1_fw_aligned": 1.1055370569229126, + "cdr2_fw_aligned": 0.7877269983291626, + "cdr3_fw_aligned": 1.1924453973770142, + "num_residues": 109, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1008, + "num_gt_atoms": 476, + "num_aligned_atoms": 476 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 952, + "num_gt_atoms": 435, + "num_aligned_atoms": 435 + } +} \ No newline at end of file diff --git a/8t03_C_D_A_sample_0_rmsd.json b/8t03_C_D_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0be2333f484a2f70d609e8365a2c4891cd233c90 --- /dev/null +++ b/8t03_C_D_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8t03_C_D_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.0580918788909912, + "cdr": 0.9725363254547119, + "framework": 1.0778717696666718, + "cdr_fw_aligned": 0.9968648254871368 + }, + "num_pred_atoms": 1677, + "num_gt_atoms": 1766, + "num_aligned_atoms": 1664, + "alignment_coverage": { + "pred_coverage": 0.9922480620155039, + "gt_coverage": 0.942242355605889, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.0250543355941772, + "cdr": 1.1502492427825928, + "framework": 0.9941343665122986, + "cdr_fw_aligned": 1.1751041412353516, + "cdr1": 0.6681563854217529, + "cdr2": 0.27803951501846313, + "cdr3": 1.1836943626403809, + "cdr1_fw_aligned": 0.960242509841919, + "cdr2_fw_aligned": 0.9724827408790588, + "cdr3_fw_aligned": 1.403144359588623, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 1.0911294221878052, + "cdr": 0.794823408126831, + "framework": 1.161609172821045, + "cdr_fw_aligned": 0.8186255097389221, + "cdr1": 0.8087630271911621, + "cdr2": 0.35707801580429077, + "cdr3": 0.8098404407501221, + "cdr1_fw_aligned": 0.8836994767189026, + "cdr2_fw_aligned": 0.5170630812644958, + "cdr3_fw_aligned": 0.8845086693763733, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 882, + "num_gt_atoms": 935, + "num_aligned_atoms": 878 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 795, + "num_gt_atoms": 831, + "num_aligned_atoms": 786 + } +} \ No newline at end of file diff --git a/8t03_C_D_A_sample_2_rmsd.json b/8t03_C_D_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..3419bae7da04ffa722fa944e47f368c1ae256bb1 --- /dev/null +++ b/8t03_C_D_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8t03_C_D_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.037169873714447, + "cdr": 0.867121696472168, + "framework": 1.0703208446502686, + "cdr_fw_aligned": 0.9245677590370178 + }, + "num_pred_atoms": 1677, + "num_gt_atoms": 1766, + "num_aligned_atoms": 1664, + "alignment_coverage": { + "pred_coverage": 0.9922480620155039, + "gt_coverage": 0.942242355605889, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.0148580074310303, + "cdr": 0.9974892139434814, + "framework": 1.0112569332122803, + "cdr_fw_aligned": 1.0404181480407715, + "cdr1": 0.796398937702179, + "cdr2": 0.2365207076072693, + "cdr3": 1.0403858423233032, + "cdr1_fw_aligned": 0.9551203846931458, + "cdr2_fw_aligned": 0.8315463662147522, + "cdr3_fw_aligned": 1.1881386041641235, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 1.0594817399978638, + "cdr": 0.7367541790008545, + "framework": 1.1293847560882568, + "cdr_fw_aligned": 0.8087173700332642, + "cdr1": 0.6923313736915588, + "cdr2": 0.4171665906906128, + "cdr3": 0.8281792998313904, + "cdr1_fw_aligned": 0.7768186926841736, + "cdr2_fw_aligned": 0.5530562400817871, + "cdr3_fw_aligned": 0.965489387512207, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 882, + "num_gt_atoms": 935, + "num_aligned_atoms": 878 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 795, + "num_gt_atoms": 831, + "num_aligned_atoms": 786 + } +} \ No newline at end of file diff --git a/8t03_C_D_A_sample_3_rmsd.json b/8t03_C_D_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..c9ecc08971210f8ac43f07435833f69eabdf1b54 --- /dev/null +++ b/8t03_C_D_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8t03_C_D_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 0.9961948394775391, + "cdr": 0.855821430683136, + "framework": 1.0258548557758331, + "cdr_fw_aligned": 0.8766664266586304 + }, + "num_pred_atoms": 1677, + "num_gt_atoms": 1766, + "num_aligned_atoms": 1664, + "alignment_coverage": { + "pred_coverage": 0.9922480620155039, + "gt_coverage": 0.942242355605889, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.0254340171813965, + "cdr": 1.1260923147201538, + "framework": 0.9995536208152771, + "cdr_fw_aligned": 1.1538151502609253, + "cdr1": 0.8444935083389282, + "cdr2": 0.39911970496177673, + "cdr3": 0.9886596202850342, + "cdr1_fw_aligned": 1.2073975801467896, + "cdr2_fw_aligned": 1.0677815675735474, + "cdr3_fw_aligned": 1.1487843990325928, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 0.9669556617736816, + "cdr": 0.5855505466461182, + "framework": 1.0521560907363892, + "cdr_fw_aligned": 0.5995177030563354, + "cdr1": 0.6063299179077148, + "cdr2": 0.38684022426605225, + "cdr3": 0.5469027757644653, + "cdr1_fw_aligned": 0.6225389242172241, + "cdr2_fw_aligned": 0.5239662528038025, + "cdr3_fw_aligned": 0.6141104698181152, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 882, + "num_gt_atoms": 935, + "num_aligned_atoms": 878 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 795, + "num_gt_atoms": 831, + "num_aligned_atoms": 786 + } +} \ No newline at end of file diff --git a/8t04_C_D_A_sample_0_rmsd_backbone.json b/8t04_C_D_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..a6764dd9b1776f386584afa373c6189121512dc6 --- /dev/null +++ b/8t04_C_D_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8t04_C_D_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 0.6778993904590607, + "cdr": 0.6501240730285645, + "framework": 0.6779435873031616, + "cdr_fw_aligned": 0.6960677206516266 + }, + "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": 0.7256220579147339, + "cdr": 0.7585110664367676, + "framework": 0.7058252692222595, + "cdr_fw_aligned": 0.811433732509613, + "cdr1": 0.8033053874969482, + "cdr2": 0.1386847347021103, + "cdr3": 0.661973237991333, + "cdr1_fw_aligned": 0.9851424098014832, + "cdr2_fw_aligned": 0.6111470460891724, + "cdr3_fw_aligned": 0.7211093902587891, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 0.6301767230033875, + "cdr": 0.5417370796203613, + "framework": 0.6500619053840637, + "cdr_fw_aligned": 0.5807017087936401, + "cdr1": 0.331059068441391, + "cdr2": 0.7328165173530579, + "cdr3": 0.3871631324291229, + "cdr1_fw_aligned": 0.3943670094013214, + "cdr2_fw_aligned": 0.8948766589164734, + "cdr3_fw_aligned": 0.44576674699783325, + "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/8t04_C_D_A_sample_1_rmsd_backbone.json b/8t04_C_D_A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..94acc1bbdb91ca1063d8aa79aa7c0598e75d5d09 --- /dev/null +++ b/8t04_C_D_A_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8t04_C_D_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 0.69501793384552, + "cdr": 0.7580974996089935, + "framework": 0.6627001762390137, + "cdr_fw_aligned": 0.823116809129715 + }, + "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": 0.7780095934867859, + "cdr": 0.9597988128662109, + "framework": 0.7068101763725281, + "cdr_fw_aligned": 1.028398871421814, + "cdr1": 0.8741558790206909, + "cdr2": 0.1644534319639206, + "cdr3": 0.8894186615943909, + "cdr1_fw_aligned": 1.1591789722442627, + "cdr2_fw_aligned": 0.6756193041801453, + "cdr3_fw_aligned": 1.0491323471069336, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 0.6120262742042542, + "cdr": 0.5563961863517761, + "framework": 0.6185901761054993, + "cdr_fw_aligned": 0.617834746837616, + "cdr1": 0.31846436858177185, + "cdr2": 0.7545284628868103, + "cdr3": 0.4374239444732666, + "cdr1_fw_aligned": 0.4042743146419525, + "cdr2_fw_aligned": 0.8552936911582947, + "cdr3_fw_aligned": 0.6135405898094177, + "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/8t04_C_D_A_sample_4_rmsd.json b/8t04_C_D_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..ad234b94b4a18de1bd578a499b480b1348772493 --- /dev/null +++ b/8t04_C_D_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8t04_C_D_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.1204636693000793, + "cdr": 1.2205556333065033, + "framework": 1.0813804268836975, + "cdr_fw_aligned": 1.3146272599697113 + }, + "num_pred_atoms": 1677, + "num_gt_atoms": 1766, + "num_aligned_atoms": 1664, + "alignment_coverage": { + "pred_coverage": 0.9922480620155039, + "gt_coverage": 0.942242355605889, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.2579240798950195, + "cdr": 1.610579013824463, + "framework": 1.1644532680511475, + "cdr_fw_aligned": 1.6694492101669312, + "cdr1": 0.951042652130127, + "cdr2": 0.2684287428855896, + "cdr3": 2.0601439476013184, + "cdr1_fw_aligned": 1.0577439069747925, + "cdr2_fw_aligned": 0.7409400939941406, + "cdr3_fw_aligned": 2.289597749710083, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 0.9830032587051392, + "cdr": 0.8305322527885437, + "framework": 0.9983075857162476, + "cdr_fw_aligned": 0.9598053097724915, + "cdr1": 0.8086792826652527, + "cdr2": 0.7350567579269409, + "cdr3": 0.7500025629997253, + "cdr1_fw_aligned": 0.9515255093574524, + "cdr2_fw_aligned": 0.8207961916923523, + "cdr3_fw_aligned": 1.045978307723999, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 882, + "num_gt_atoms": 935, + "num_aligned_atoms": 878 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 795, + "num_gt_atoms": 831, + "num_aligned_atoms": 786 + } +} \ No newline at end of file diff --git a/8t06_C_D_A_sample_4_rmsd.json b/8t06_C_D_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0665cc3fff671bafdf261680ab63b47daf7c2ad2 --- /dev/null +++ b/8t06_C_D_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8t06_C_D_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.1197772026062012, + "cdr": 0.8892824947834015, + "framework": 1.1406286358833313, + "cdr_fw_aligned": 1.1112846732139587 + }, + "num_pred_atoms": 1677, + "num_gt_atoms": 1766, + "num_aligned_atoms": 1664, + "alignment_coverage": { + "pred_coverage": 0.9922480620155039, + "gt_coverage": 0.942242355605889, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.1335281133651733, + "cdr": 0.8956453204154968, + "framework": 1.1423887014389038, + "cdr_fw_aligned": 1.164594292640686, + "cdr1": 0.7958080172538757, + "cdr2": 0.3763962984085083, + "cdr3": 0.9901886582374573, + "cdr1_fw_aligned": 1.1318145990371704, + "cdr2_fw_aligned": 0.7221989035606384, + "cdr3_fw_aligned": 1.349884033203125, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 1.106026291847229, + "cdr": 0.8829196691513062, + "framework": 1.1388685703277588, + "cdr_fw_aligned": 1.0579750537872314, + "cdr1": 0.6180156469345093, + "cdr2": 0.8218830227851868, + "cdr3": 0.9285477995872498, + "cdr1_fw_aligned": 0.7639898657798767, + "cdr2_fw_aligned": 0.9178407788276672, + "cdr3_fw_aligned": 1.397815465927124, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 882, + "num_gt_atoms": 935, + "num_aligned_atoms": 878 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 795, + "num_gt_atoms": 831, + "num_aligned_atoms": 786 + } +} \ No newline at end of file diff --git a/8t06_C_D_A_sample_4_rmsd_backbone.json b/8t06_C_D_A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..cf0e34d3e03c04a1a669947e6f1db3fb18ed0744 --- /dev/null +++ b/8t06_C_D_A_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8t06_C_D_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 0.7055131196975708, + "cdr": 0.6565090715885162, + "framework": 0.6770268082618713, + "cdr_fw_aligned": 0.8820762634277344 + }, + "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": 0.6985008716583252, + "cdr": 0.632315456867218, + "framework": 0.6636362671852112, + "cdr_fw_aligned": 0.9253557920455933, + "cdr1": 0.41165438294410706, + "cdr2": 0.10772554576396942, + "cdr3": 0.7350390553474426, + "cdr1_fw_aligned": 0.8763034343719482, + "cdr2_fw_aligned": 0.6210067272186279, + "cdr3_fw_aligned": 1.08219313621521, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 0.7125253677368164, + "cdr": 0.6807026863098145, + "framework": 0.6904173493385315, + "cdr_fw_aligned": 0.8387967348098755, + "cdr1": 0.21563228964805603, + "cdr2": 0.7681556344032288, + "cdr3": 0.676506757736206, + "cdr1_fw_aligned": 0.40384289622306824, + "cdr2_fw_aligned": 0.8780066967010498, + "cdr3_fw_aligned": 1.1453447341918945, + "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/8t07_C_D_A_sample_0_rmsd_backbone.json b/8t07_C_D_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..1786cd1d8a934831248b74d3878c1e89d144d4c0 --- /dev/null +++ b/8t07_C_D_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8t07_C_D_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 0.6869008839130402, + "cdr": 0.5842173248529434, + "framework": 0.6796057522296906, + "cdr_fw_aligned": 0.7574204802513123 + }, + "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": 0.7126191258430481, + "cdr": 0.6968234777450562, + "framework": 0.6565744280815125, + "cdr_fw_aligned": 0.9836111068725586, + "cdr1": 0.5292196869850159, + "cdr2": 0.2319374978542328, + "cdr3": 0.7144132852554321, + "cdr1_fw_aligned": 0.9037384986877441, + "cdr2_fw_aligned": 1.0893343687057495, + "cdr3_fw_aligned": 0.99681556224823, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 0.6611826419830322, + "cdr": 0.4716111719608307, + "framework": 0.7026370763778687, + "cdr_fw_aligned": 0.5312298536300659, + "cdr1": 0.33492785692214966, + "cdr2": 0.2627505958080292, + "cdr3": 0.4490429759025574, + "cdr1_fw_aligned": 0.49058014154434204, + "cdr2_fw_aligned": 0.5521157383918762, + "cdr3_fw_aligned": 0.5615887641906738, + "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/8t07_C_D_A_sample_1_rmsd_backbone.json b/8t07_C_D_A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..a54a9b2f6520efebf5462aaeedd6e908fab4aab4 --- /dev/null +++ b/8t07_C_D_A_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8t07_C_D_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 0.7078722715377808, + "cdr": 0.7067548036575317, + "framework": 0.6887945234775543, + "cdr_fw_aligned": 0.813267320394516 + }, + "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": 0.7682920098304749, + "cdr": 0.8993205428123474, + "framework": 0.698249340057373, + "cdr_fw_aligned": 1.06803560256958, + "cdr1": 0.571074903011322, + "cdr2": 0.21421466767787933, + "cdr3": 0.9786021709442139, + "cdr1_fw_aligned": 1.072849154472351, + "cdr2_fw_aligned": 0.8709854483604431, + "cdr3_fw_aligned": 1.1500059366226196, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 0.6474525332450867, + "cdr": 0.5141890645027161, + "framework": 0.6793397068977356, + "cdr_fw_aligned": 0.5584990382194519, + "cdr1": 0.3046363294124603, + "cdr2": 0.2319786697626114, + "cdr3": 0.4669281542301178, + "cdr1_fw_aligned": 0.4556918144226074, + "cdr2_fw_aligned": 0.569049060344696, + "cdr3_fw_aligned": 0.6558389663696289, + "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/8t07_C_D_A_sample_4_rmsd.json b/8t07_C_D_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..4eccf3d88cf214948e251cc43e3f97a993101863 --- /dev/null +++ b/8t07_C_D_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8t07_C_D_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.080820918083191, + "cdr": 0.7678913176059723, + "framework": 1.1179971098899841, + "cdr_fw_aligned": 0.9936222732067108 + }, + "num_pred_atoms": 1677, + "num_gt_atoms": 1766, + "num_aligned_atoms": 1664, + "alignment_coverage": { + "pred_coverage": 0.9922480620155039, + "gt_coverage": 0.942242355605889, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.104944109916687, + "cdr": 0.8114909529685974, + "framework": 1.112606406211853, + "cdr_fw_aligned": 1.1610515117645264, + "cdr1": 0.7330628633499146, + "cdr2": 0.34572649002075195, + "cdr3": 0.8007869720458984, + "cdr1_fw_aligned": 1.1232399940490723, + "cdr2_fw_aligned": 0.8634473085403442, + "cdr3_fw_aligned": 1.3079149723052979, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 1.0566977262496948, + "cdr": 0.7242916822433472, + "framework": 1.1233878135681152, + "cdr_fw_aligned": 0.8261930346488953, + "cdr1": 0.7206859588623047, + "cdr2": 0.4911525547504425, + "cdr3": 0.6711454391479492, + "cdr1_fw_aligned": 0.8669679164886475, + "cdr2_fw_aligned": 0.625700056552887, + "cdr3_fw_aligned": 0.8816492557525635, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 882, + "num_gt_atoms": 935, + "num_aligned_atoms": 878 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 795, + "num_gt_atoms": 831, + "num_aligned_atoms": 786 + } +} \ No newline at end of file diff --git a/8t1g_G_I_CD_sample_0_rmsd.json b/8t1g_G_I_CD_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..997332495cbe562ca9a54496ce6aa892f37f8931 --- /dev/null +++ b/8t1g_G_I_CD_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8t1g_G_I_CD_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.630322813987732, + "cdr": 2.3294469714164734, + "framework": 1.228788435459137, + "cdr_fw_aligned": 3.421830177307129 + }, + "num_pred_atoms": 3338, + "num_gt_atoms": 3384, + "num_aligned_atoms": 3276, + "alignment_coverage": { + "pred_coverage": 0.981426003594967, + "gt_coverage": 0.9680851063829787, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 2.116340160369873, + "cdr": 3.8418731689453125, + "framework": 1.336585521697998, + "cdr_fw_aligned": 5.359746932983398, + "cdr1": 0.560994029045105, + "cdr2": 2.0531818866729736, + "cdr3": 3.7810864448547363, + "cdr1_fw_aligned": 1.8942703008651733, + "cdr2_fw_aligned": 2.557419776916504, + "cdr3_fw_aligned": 6.57382869720459, + "num_residues": 229, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "I", + "total": 1.1443054676055908, + "cdr": 0.8170207738876343, + "framework": 1.1209913492202759, + "cdr_fw_aligned": 1.4839134216308594, + "cdr1": 0.99587082862854, + "cdr2": 0.39604395627975464, + "cdr3": 0.4885263741016388, + "cdr1_fw_aligned": 1.8271657228469849, + "cdr2_fw_aligned": 0.559876024723053, + "cdr3_fw_aligned": 1.2565863132476807, + "num_residues": 217, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1687, + "num_gt_atoms": 1702, + "num_aligned_atoms": 1652 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1651, + "num_gt_atoms": 1682, + "num_aligned_atoms": 1624 + } +} \ No newline at end of file diff --git a/8t1g_G_I_CD_sample_1_rmsd.json b/8t1g_G_I_CD_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..d0505aa9c48481c0da1a07f3dbc973ce7b5bd650 --- /dev/null +++ b/8t1g_G_I_CD_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8t1g_G_I_CD_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.8594958782196045, + "cdr": 2.569631665945053, + "framework": 1.4830219745635986, + "cdr_fw_aligned": 3.7823256254196167 + }, + "num_pred_atoms": 3338, + "num_gt_atoms": 3384, + "num_aligned_atoms": 3276, + "alignment_coverage": { + "pred_coverage": 0.981426003594967, + "gt_coverage": 0.9680851063829787, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 2.2552409172058105, + "cdr": 4.293308734893799, + "framework": 1.5808318853378296, + "cdr_fw_aligned": 5.24962854385376, + "cdr1": 1.4607025384902954, + "cdr2": 2.1565089225769043, + "cdr3": 4.320924758911133, + "cdr1_fw_aligned": 3.213092565536499, + "cdr2_fw_aligned": 2.5499818325042725, + "cdr3_fw_aligned": 6.259059906005859, + "num_residues": 229, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "I", + "total": 1.4637508392333984, + "cdr": 0.8459545969963074, + "framework": 1.3852120637893677, + "cdr_fw_aligned": 2.3150227069854736, + "cdr1": 0.9831653237342834, + "cdr2": 0.376560777425766, + "cdr3": 0.6699989438056946, + "cdr1_fw_aligned": 2.7442562580108643, + "cdr2_fw_aligned": 1.2395411729812622, + "cdr3_fw_aligned": 2.0748486518859863, + "num_residues": 217, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1687, + "num_gt_atoms": 1702, + "num_aligned_atoms": 1652 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1651, + "num_gt_atoms": 1682, + "num_aligned_atoms": 1624 + } +} \ No newline at end of file diff --git a/8t9b_C_G_L_sample_1_rmsd_backbone.json b/8t9b_C_G_L_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..978c3975931ee71930f56882b485ae67ee81a228 --- /dev/null +++ b/8t9b_C_G_L_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8t9b_C_G_L_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 4.100293397903442, + "cdr": 4.937976837158203, + "framework": 3.0150705575942993, + "cdr_fw_aligned": 8.942795276641846 + }, + "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": 4.748486042022705, + "cdr": 6.003148078918457, + "framework": 3.0438969135284424, + "cdr_fw_aligned": 11.651195526123047, + "cdr1": 1.0198850631713867, + "cdr2": 0.440602570772171, + "cdr3": 5.555452823638916, + "cdr1_fw_aligned": 4.914360523223877, + "cdr2_fw_aligned": 4.177210330963135, + "cdr3_fw_aligned": 14.501745223999023, + "num_residues": 230, + "num_cdr_residues": 33 + }, + "light_chain": { + "chain_id": "G", + "total": 3.4521007537841797, + "cdr": 3.872805595397949, + "framework": 2.9862442016601562, + "cdr_fw_aligned": 6.2343950271606445, + "cdr1": 1.943002462387085, + "cdr2": 1.8248971700668335, + "cdr3": 2.5249695777893066, + "cdr1_fw_aligned": 6.136127948760986, + "cdr2_fw_aligned": 3.6181256771087646, + "cdr3_fw_aligned": 7.417445659637451, + "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/8tbb_H_L_D_sample_4_rmsd.json b/8tbb_H_L_D_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..23824bd1090829fd1587af2ec8ed3a985ee50176 --- /dev/null +++ b/8tbb_H_L_D_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tbb_H_L_D_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.2370505332946777, + "cdr": 1.5225035846233368, + "framework": 1.1123738586902618, + "cdr_fw_aligned": 2.089693307876587 + }, + "num_pred_atoms": 3278, + "num_gt_atoms": 3287, + "num_aligned_atoms": 3204, + "alignment_coverage": { + "pred_coverage": 0.9774252593044539, + "gt_coverage": 0.9747490112564648, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.4673709869384766, + "cdr": 2.282768964767456, + "framework": 1.2400238513946533, + "cdr_fw_aligned": 2.857879877090454, + "cdr1": 0.784659743309021, + "cdr2": 0.41524985432624817, + "cdr3": 2.965935468673706, + "cdr1_fw_aligned": 2.1006298065185547, + "cdr2_fw_aligned": 2.261928081512451, + "cdr3_fw_aligned": 3.3719289302825928, + "num_residues": 219, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 1.006730079650879, + "cdr": 0.7622382044792175, + "framework": 0.9847238659858704, + "cdr_fw_aligned": 1.3215067386627197, + "cdr1": 0.9642366170883179, + "cdr2": 0.30249419808387756, + "cdr3": 0.36748161911964417, + "cdr1_fw_aligned": 1.545078158378601, + "cdr2_fw_aligned": 1.0330036878585815, + "cdr3_fw_aligned": 1.1262205839157104, + "num_residues": 214, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1655, + "num_gt_atoms": 1646, + "num_aligned_atoms": 1593 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1623, + "num_gt_atoms": 1641, + "num_aligned_atoms": 1611 + } +} \ No newline at end of file diff --git a/8tbb_H_L_D_sample_4_rmsd_backbone.json b/8tbb_H_L_D_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..2bf2590a94121ea33933646ce396efcc4508c29d --- /dev/null +++ b/8tbb_H_L_D_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tbb_H_L_D_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.0293035209178925, + "cdr": 1.1941397339105606, + "framework": 0.8555034399032593, + "cdr_fw_aligned": 1.899088740348816 + }, + "num_pred_atoms": 1760, + "num_gt_atoms": 1732, + "num_aligned_atoms": 1732, + "alignment_coverage": { + "pred_coverage": 0.9840909090909091, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.3337880373001099, + "cdr": 2.07281231880188, + "framework": 1.0166101455688477, + "cdr_fw_aligned": 2.70115065574646, + "cdr1": 0.25390389561653137, + "cdr2": 0.2679661810398102, + "cdr3": 2.66450834274292, + "cdr1_fw_aligned": 2.072235107421875, + "cdr2_fw_aligned": 2.238316535949707, + "cdr3_fw_aligned": 3.1268231868743896, + "num_residues": 219, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 0.724819004535675, + "cdr": 0.31546714901924133, + "framework": 0.6943967342376709, + "cdr_fw_aligned": 1.0970268249511719, + "cdr1": 0.2438671886920929, + "cdr2": 0.23329050838947296, + "cdr3": 0.24454814195632935, + "cdr1_fw_aligned": 1.2155218124389648, + "cdr2_fw_aligned": 0.9773535132408142, + "cdr3_fw_aligned": 1.0303500890731812, + "num_residues": 214, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 904, + "num_gt_atoms": 876, + "num_aligned_atoms": 876 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 856, + "num_aligned_atoms": 856 + } +} \ No newline at end of file diff --git a/8tco_E_D_AB_sample_0_rmsd.json b/8tco_E_D_AB_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..c6785069ed64d213c29a9465e81083bc4604f894 --- /dev/null +++ b/8tco_E_D_AB_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tco_E_D_AB_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.514708399772644, + "cdr": 1.936303198337555, + "framework": 1.2969425320625305, + "cdr_fw_aligned": 2.2865331172943115 + }, + "num_pred_atoms": 3276, + "num_gt_atoms": 1800, + "num_aligned_atoms": 1687, + "alignment_coverage": { + "pred_coverage": 0.5149572649572649, + "gt_coverage": 0.9372222222222222, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.6507986783981323, + "cdr": 2.091703414916992, + "framework": 1.4338024854660034, + "cdr_fw_aligned": 2.5552546977996826, + "cdr1": 0.9972048997879028, + "cdr2": 0.6812059879302979, + "cdr3": 2.5208938121795654, + "cdr1_fw_aligned": 1.077588438987732, + "cdr2_fw_aligned": 1.349485993385315, + "cdr3_fw_aligned": 3.3157155513763428, + "num_residues": 124, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "D", + "total": 1.3786181211471558, + "cdr": 1.7809029817581177, + "framework": 1.1600825786590576, + "cdr_fw_aligned": 2.0178115367889404, + "cdr1": 0.7785794734954834, + "cdr2": 1.2584924697875977, + "cdr3": 1.8068218231201172, + "cdr1_fw_aligned": 0.9246508479118347, + "cdr2_fw_aligned": 1.492701530456543, + "cdr3_fw_aligned": 2.9123668670654297, + "num_residues": 108, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1660, + "num_gt_atoms": 949, + "num_aligned_atoms": 904 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1616, + "num_gt_atoms": 851, + "num_aligned_atoms": 783 + } +} \ No newline at end of file diff --git a/8tco_E_D_AB_sample_2_rmsd.json b/8tco_E_D_AB_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..52498b08972d30e8a0faaf65b1204da127e9798d --- /dev/null +++ b/8tco_E_D_AB_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tco_E_D_AB_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.6390473246574402, + "cdr": 2.023280620574951, + "framework": 1.4062686562538147, + "cdr_fw_aligned": 2.4196454882621765 + }, + "num_pred_atoms": 3276, + "num_gt_atoms": 1800, + "num_aligned_atoms": 1687, + "alignment_coverage": { + "pred_coverage": 0.5149572649572649, + "gt_coverage": 0.9372222222222222, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.9127647876739502, + "cdr": 2.8022589683532715, + "framework": 1.4460358619689941, + "cdr_fw_aligned": 3.3979783058166504, + "cdr1": 1.0415185689926147, + "cdr2": 0.5540006160736084, + "cdr3": 3.197118043899536, + "cdr1_fw_aligned": 1.1523194313049316, + "cdr2_fw_aligned": 1.1190471649169922, + "cdr3_fw_aligned": 4.529239177703857, + "num_residues": 124, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "D", + "total": 1.3653298616409302, + "cdr": 1.2443022727966309, + "framework": 1.3665014505386353, + "cdr_fw_aligned": 1.4413126707077026, + "cdr1": 0.8006196022033691, + "cdr2": 1.2541840076446533, + "cdr3": 1.1090718507766724, + "cdr1_fw_aligned": 0.9976668953895569, + "cdr2_fw_aligned": 1.3745079040527344, + "cdr3_fw_aligned": 1.8231021165847778, + "num_residues": 108, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1660, + "num_gt_atoms": 949, + "num_aligned_atoms": 904 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1616, + "num_gt_atoms": 851, + "num_aligned_atoms": 783 + } +} \ No newline at end of file diff --git a/8tco_E_D_AB_sample_2_rmsd_backbone.json b/8tco_E_D_AB_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..9a66de541ea14b925af1393d3264dbc73de33b88 --- /dev/null +++ b/8tco_E_D_AB_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tco_E_D_AB_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.2084890007972717, + "cdr": 1.7126837968826294, + "framework": 0.7955648303031921, + "cdr_fw_aligned": 2.1183517575263977 + }, + "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": 1.5501583814620972, + "cdr": 2.3123629093170166, + "framework": 0.9130414128303528, + "cdr_fw_aligned": 2.9085607528686523, + "cdr1": 0.5286133885383606, + "cdr2": 0.39993253350257874, + "cdr3": 2.6075189113616943, + "cdr1_fw_aligned": 0.7276406288146973, + "cdr2_fw_aligned": 1.1032487154006958, + "cdr3_fw_aligned": 3.8269078731536865, + "num_residues": 124, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "D", + "total": 0.8668196201324463, + "cdr": 1.1130046844482422, + "framework": 0.6780882477760315, + "cdr_fw_aligned": 1.328142762184143, + "cdr1": 0.35397541522979736, + "cdr2": 1.2545125484466553, + "cdr3": 0.9407780170440674, + "cdr1_fw_aligned": 0.6338669061660767, + "cdr2_fw_aligned": 1.4917436838150024, + "cdr3_fw_aligned": 1.6830018758773804, + "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/8tco_E_D_AB_sample_3_rmsd.json b/8tco_E_D_AB_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..f3db4af1af959b550220ca404dcae976b6fd9cda --- /dev/null +++ b/8tco_E_D_AB_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tco_E_D_AB_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.5961651802062988, + "cdr": 2.147751808166504, + "framework": 1.3402549624443054, + "cdr_fw_aligned": 2.4505045413970947 + }, + "num_pred_atoms": 3276, + "num_gt_atoms": 1800, + "num_aligned_atoms": 1687, + "alignment_coverage": { + "pred_coverage": 0.5149572649572649, + "gt_coverage": 0.9372222222222222, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.8371316194534302, + "cdr": 2.849133014678955, + "framework": 1.4229336977005005, + "cdr_fw_aligned": 3.1349265575408936, + "cdr1": 0.9983847141265869, + "cdr2": 0.7617329955101013, + "cdr3": 3.4785664081573486, + "cdr1_fw_aligned": 1.098190426826477, + "cdr2_fw_aligned": 1.168505311012268, + "cdr3_fw_aligned": 4.16119384765625, + "num_residues": 124, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "D", + "total": 1.3551987409591675, + "cdr": 1.4463706016540527, + "framework": 1.2575762271881104, + "cdr_fw_aligned": 1.766082525253296, + "cdr1": 0.700628399848938, + "cdr2": 1.2059874534606934, + "cdr3": 1.4153099060058594, + "cdr1_fw_aligned": 0.8558181524276733, + "cdr2_fw_aligned": 1.4214881658554077, + "cdr3_fw_aligned": 2.498685598373413, + "num_residues": 108, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1660, + "num_gt_atoms": 949, + "num_aligned_atoms": 904 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1616, + "num_gt_atoms": 851, + "num_aligned_atoms": 783 + } +} \ No newline at end of file diff --git a/8tco_E_D_AB_sample_3_rmsd_backbone.json b/8tco_E_D_AB_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..9cdcafeb187e0150c595c646fd52a4ea65c197f5 --- /dev/null +++ b/8tco_E_D_AB_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tco_E_D_AB_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.1885162889957428, + "cdr": 1.8098742365837097, + "framework": 0.7390908002853394, + "cdr_fw_aligned": 2.111705720424652 + }, + "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": 1.5122041702270508, + "cdr": 2.5309085845947266, + "framework": 0.8250599503517151, + "cdr_fw_aligned": 2.835082530975342, + "cdr1": 0.5873497128486633, + "cdr2": 0.49715569615364075, + "cdr3": 3.015275239944458, + "cdr1_fw_aligned": 0.7609732151031494, + "cdr2_fw_aligned": 1.0577983856201172, + "cdr3_fw_aligned": 3.727654218673706, + "num_residues": 124, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "D", + "total": 0.8648284077644348, + "cdr": 1.0888398885726929, + "framework": 0.6531216502189636, + "cdr_fw_aligned": 1.3883289098739624, + "cdr1": 0.35485517978668213, + "cdr2": 1.2246686220169067, + "cdr3": 0.8675925731658936, + "cdr1_fw_aligned": 0.558052122592926, + "cdr2_fw_aligned": 1.5507936477661133, + "cdr3_fw_aligned": 1.7998913526535034, + "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/8tco_F_G_C_sample_0_rmsd.json b/8tco_F_G_C_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..1b44cdd9f5f1796bb7e201c47b993e0262a9c414 --- /dev/null +++ b/8tco_F_G_C_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tco_F_G_C_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.37790447473526, + "cdr": 3.5352747440338135, + "framework": 1.1967796087265015, + "cdr_fw_aligned": 4.520944237709045 + }, + "num_pred_atoms": 3442, + "num_gt_atoms": 1781, + "num_aligned_atoms": 1689, + "alignment_coverage": { + "pred_coverage": 0.4907030796048809, + "gt_coverage": 0.9483436271757439, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "F", + "total": 3.7617125511169434, + "cdr": 6.2667951583862305, + "framework": 1.365250825881958, + "cdr_fw_aligned": 8.141357421875, + "cdr1": 0.9131360650062561, + "cdr2": 0.8836537599563599, + "cdr3": 5.514449119567871, + "cdr1_fw_aligned": 1.8028206825256348, + "cdr2_fw_aligned": 9.476322174072266, + "cdr3_fw_aligned": 9.026108741760254, + "num_residues": 128, + "num_cdr_residues": 32 + }, + "light_chain": { + "chain_id": "G", + "total": 0.9940963983535767, + "cdr": 0.8037543296813965, + "framework": 1.028308391571045, + "cdr_fw_aligned": 0.9005310535430908, + "cdr1": 0.8943678140640259, + "cdr2": 0.7241844534873962, + "cdr3": 0.5436159372329712, + "cdr1_fw_aligned": 0.9543387293815613, + "cdr2_fw_aligned": 0.8625981211662292, + "cdr3_fw_aligned": 0.8620055317878723, + "num_residues": 106, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1679, + "num_gt_atoms": 977, + "num_aligned_atoms": 929 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1763, + "num_gt_atoms": 804, + "num_aligned_atoms": 760 + } +} \ No newline at end of file diff --git a/8tco_F_G_C_sample_1_rmsd.json b/8tco_F_G_C_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0c836daa90ce3e08ce37c861ec8d4b00abcd2b39 --- /dev/null +++ b/8tco_F_G_C_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tco_F_G_C_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.2824832797050476, + "cdr": 3.5651907920837402, + "framework": 1.1861817240715027, + "cdr_fw_aligned": 4.314520001411438 + }, + "num_pred_atoms": 3442, + "num_gt_atoms": 1781, + "num_aligned_atoms": 1689, + "alignment_coverage": { + "pred_coverage": 0.4907030796048809, + "gt_coverage": 0.9483436271757439, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "F", + "total": 3.58870792388916, + "cdr": 6.2935686111450195, + "framework": 1.3791881799697876, + "cdr_fw_aligned": 7.688958644866943, + "cdr1": 0.9504649639129639, + "cdr2": 0.8254650235176086, + "cdr3": 5.629961013793945, + "cdr1_fw_aligned": 1.2468171119689941, + "cdr2_fw_aligned": 8.692439079284668, + "cdr3_fw_aligned": 8.636320114135742, + "num_residues": 128, + "num_cdr_residues": 32 + }, + "light_chain": { + "chain_id": "G", + "total": 0.9762586355209351, + "cdr": 0.8368129730224609, + "framework": 0.9931752681732178, + "cdr_fw_aligned": 0.9400813579559326, + "cdr1": 0.928897500038147, + "cdr2": 0.7439717054367065, + "cdr3": 0.554279625415802, + "cdr1_fw_aligned": 1.0459532737731934, + "cdr2_fw_aligned": 1.0373111963272095, + "cdr3_fw_aligned": 0.7368356585502625, + "num_residues": 106, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1679, + "num_gt_atoms": 977, + "num_aligned_atoms": 929 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1763, + "num_gt_atoms": 804, + "num_aligned_atoms": 760 + } +} \ No newline at end of file diff --git a/8tco_F_G_C_sample_2_rmsd.json b/8tco_F_G_C_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..496c56f18a01e13f7534f3de1e0a0688218657a6 --- /dev/null +++ b/8tco_F_G_C_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tco_F_G_C_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.2386265695095062, + "cdr": 3.364422231912613, + "framework": 1.2037892937660217, + "cdr_fw_aligned": 4.172103106975555 + }, + "num_pred_atoms": 3442, + "num_gt_atoms": 1781, + "num_aligned_atoms": 1689, + "alignment_coverage": { + "pred_coverage": 0.4907030796048809, + "gt_coverage": 0.9483436271757439, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "F", + "total": 3.514104127883911, + "cdr": 5.910909652709961, + "framework": 1.4206597805023193, + "cdr_fw_aligned": 7.443737983703613, + "cdr1": 1.1806031465530396, + "cdr2": 0.7772687077522278, + "cdr3": 5.567731857299805, + "cdr1_fw_aligned": 2.751326084136963, + "cdr2_fw_aligned": 8.88180923461914, + "cdr3_fw_aligned": 8.072039604187012, + "num_residues": 128, + "num_cdr_residues": 32 + }, + "light_chain": { + "chain_id": "G", + "total": 0.9631490111351013, + "cdr": 0.8179348111152649, + "framework": 0.9869188070297241, + "cdr_fw_aligned": 0.9004682302474976, + "cdr1": 0.865929365158081, + "cdr2": 0.7701284289360046, + "cdr3": 0.592735230922699, + "cdr1_fw_aligned": 0.9976601600646973, + "cdr2_fw_aligned": 0.8711968660354614, + "cdr3_fw_aligned": 0.8017147779464722, + "num_residues": 106, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1679, + "num_gt_atoms": 977, + "num_aligned_atoms": 929 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1763, + "num_gt_atoms": 804, + "num_aligned_atoms": 760 + } +} \ No newline at end of file diff --git a/8tco_F_G_C_sample_3_rmsd.json b/8tco_F_G_C_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..eedfa9da9000e71925f5843dc5c4615d0c7a5c11 --- /dev/null +++ b/8tco_F_G_C_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tco_F_G_C_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.2456456124782562, + "cdr": 3.3844123482704163, + "framework": 1.1989493370056152, + "cdr_fw_aligned": 4.174291402101517 + }, + "num_pred_atoms": 3442, + "num_gt_atoms": 1781, + "num_aligned_atoms": 1689, + "alignment_coverage": { + "pred_coverage": 0.4907030796048809, + "gt_coverage": 0.9483436271757439, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "F", + "total": 3.495957612991333, + "cdr": 6.025105953216553, + "framework": 1.3595072031021118, + "cdr_fw_aligned": 7.46654748916626, + "cdr1": 0.9307770133018494, + "cdr2": 0.9193263053894043, + "cdr3": 5.304888725280762, + "cdr1_fw_aligned": 1.1463207006454468, + "cdr2_fw_aligned": 8.995477676391602, + "cdr3_fw_aligned": 8.205519676208496, + "num_residues": 128, + "num_cdr_residues": 32 + }, + "light_chain": { + "chain_id": "G", + "total": 0.9953336119651794, + "cdr": 0.7437187433242798, + "framework": 1.0383914709091187, + "cdr_fw_aligned": 0.8820353150367737, + "cdr1": 0.7835985422134399, + "cdr2": 0.737485408782959, + "cdr3": 0.5527815222740173, + "cdr1_fw_aligned": 0.9089572429656982, + "cdr2_fw_aligned": 0.9619066715240479, + "cdr3_fw_aligned": 0.7991067171096802, + "num_residues": 106, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1679, + "num_gt_atoms": 977, + "num_aligned_atoms": 929 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1763, + "num_gt_atoms": 804, + "num_aligned_atoms": 760 + } +} \ No newline at end of file diff --git a/8tco_F_G_C_sample_4_rmsd_backbone.json b/8tco_F_G_C_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..7ca9627890635204e71a84ba51e2b13c33908ebf --- /dev/null +++ b/8tco_F_G_C_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tco_F_G_C_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.8886405229568481, + "cdr": 2.8379457592964172, + "framework": 0.7292641401290894, + "cdr_fw_aligned": 3.5767935812473297 + }, + "num_pred_atoms": 1852, + "num_gt_atoms": 936, + "num_aligned_atoms": 936, + "alignment_coverage": { + "pred_coverage": 0.5053995680345572, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "F", + "total": 3.135676860809326, + "cdr": 5.021426677703857, + "framework": 0.8568439483642578, + "cdr_fw_aligned": 6.368561744689941, + "cdr1": 0.841559886932373, + "cdr2": 0.4163966476917267, + "cdr3": 4.609216690063477, + "cdr1_fw_aligned": 2.0705156326293945, + "cdr2_fw_aligned": 7.642560958862305, + "cdr3_fw_aligned": 6.948736667633057, + "num_residues": 128, + "num_cdr_residues": 32 + }, + "light_chain": { + "chain_id": "G", + "total": 0.6416041851043701, + "cdr": 0.654464840888977, + "framework": 0.6016843318939209, + "cdr_fw_aligned": 0.785025417804718, + "cdr1": 0.6356233358383179, + "cdr2": 0.7592260241508484, + "cdr3": 0.27288180589675903, + "cdr1_fw_aligned": 0.7838636040687561, + "cdr2_fw_aligned": 0.9686973690986633, + "cdr3_fw_aligned": 0.6267310380935669, + "num_residues": 106, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 916, + "num_gt_atoms": 512, + "num_aligned_atoms": 512 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 936, + "num_gt_atoms": 424, + "num_aligned_atoms": 424 + } +} \ No newline at end of file diff --git a/8tfh_H_L_B_sample_1_rmsd_backbone.json b/8tfh_H_L_B_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..a00f2e5060c1f623b43fbaf1762a801b529a9ac6 --- /dev/null +++ b/8tfh_H_L_B_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tfh_H_L_B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.2717831134796143, + "cdr": 1.6054722666740417, + "framework": 1.0826033651828766, + "cdr_fw_aligned": 2.245473802089691 + }, + "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": 1.3310872316360474, + "cdr": 2.550546407699585, + "framework": 0.9799969792366028, + "cdr_fw_aligned": 2.87973952293396, + "cdr1": 0.31667283177375793, + "cdr2": 0.8382061123847961, + "cdr3": 2.6033689975738525, + "cdr1_fw_aligned": 1.5209085941314697, + "cdr2_fw_aligned": 1.353821873664856, + "cdr3_fw_aligned": 3.807147264480591, + "num_residues": 223, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 1.2124789953231812, + "cdr": 0.6603981256484985, + "framework": 1.1852097511291504, + "cdr_fw_aligned": 1.6112080812454224, + "cdr1": 0.28387850522994995, + "cdr2": 0.7525200843811035, + "cdr3": 0.7691686153411865, + "cdr1_fw_aligned": 1.7409275770187378, + "cdr2_fw_aligned": 1.6216676235198975, + "cdr3_fw_aligned": 1.4030749797821045, + "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/8tfh_H_L_B_sample_4_rmsd.json b/8tfh_H_L_B_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..be8332aabbd4b5f5983186bd9722bcb91e3f14e8 --- /dev/null +++ b/8tfh_H_L_B_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tfh_H_L_B_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.5158551931381226, + "cdr": 1.7213002443313599, + "framework": 1.4291040301322937, + "cdr_fw_aligned": 2.0835675597190857 + }, + "num_pred_atoms": 3248, + "num_gt_atoms": 3338, + "num_aligned_atoms": 3231, + "alignment_coverage": { + "pred_coverage": 0.9947660098522167, + "gt_coverage": 0.9679448771719592, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.519421100616455, + "cdr": 2.7158470153808594, + "framework": 1.3120043277740479, + "cdr_fw_aligned": 2.823946237564087, + "cdr1": 0.8953343629837036, + "cdr2": 0.919017493724823, + "cdr3": 3.5432732105255127, + "cdr1_fw_aligned": 1.2933326959609985, + "cdr2_fw_aligned": 1.0417929887771606, + "cdr3_fw_aligned": 3.8350114822387695, + "num_residues": 223, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 1.51228928565979, + "cdr": 0.7267534732818604, + "framework": 1.5462037324905396, + "cdr_fw_aligned": 1.3431888818740845, + "cdr1": 0.6042401194572449, + "cdr2": 0.674986720085144, + "cdr3": 0.7297564744949341, + "cdr1_fw_aligned": 1.440949559211731, + "cdr2_fw_aligned": 1.4200220108032227, + "cdr3_fw_aligned": 1.1258915662765503, + "num_residues": 210, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1646, + "num_gt_atoms": 1701, + "num_aligned_atoms": 1638 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1602, + "num_gt_atoms": 1637, + "num_aligned_atoms": 1593 + } +} \ No newline at end of file diff --git a/8tfn_H_L_B_sample_0_rmsd.json b/8tfn_H_L_B_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..e005fbb2928e3026d5faffd448ec72dd7d643d96 --- /dev/null +++ b/8tfn_H_L_B_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tfn_H_L_B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.7493574023246765, + "cdr": 1.6268853545188904, + "framework": 1.7092458009719849, + "cdr_fw_aligned": 2.1580740213394165 + }, + "num_pred_atoms": 3273, + "num_gt_atoms": 2950, + "num_aligned_atoms": 2862, + "alignment_coverage": { + "pred_coverage": 0.8744271310724107, + "gt_coverage": 0.9701694915254238, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.7722784280776978, + "cdr": 2.3663907051086426, + "framework": 1.6676905155181885, + "cdr_fw_aligned": 2.56842041015625, + "cdr1": 1.0831462144851685, + "cdr2": 0.44720765948295593, + "cdr3": 2.976834297180176, + "cdr1_fw_aligned": 1.8220713138580322, + "cdr2_fw_aligned": 1.318002462387085, + "cdr3_fw_aligned": 3.369030237197876, + "num_residues": 197, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 1.7264363765716553, + "cdr": 0.8873800039291382, + "framework": 1.7508010864257812, + "cdr_fw_aligned": 1.747727632522583, + "cdr1": 1.120904803276062, + "cdr2": 0.3738464117050171, + "cdr3": 0.4889104962348938, + "cdr1_fw_aligned": 1.8723084926605225, + "cdr2_fw_aligned": 1.8558799028396606, + "cdr3_fw_aligned": 1.5204601287841797, + "num_residues": 199, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1646, + "num_gt_atoms": 1448, + "num_aligned_atoms": 1400 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1627, + "num_gt_atoms": 1502, + "num_aligned_atoms": 1462 + } +} \ No newline at end of file diff --git a/8tfn_H_L_B_sample_0_rmsd_backbone.json b/8tfn_H_L_B_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..1ba7defa12de1fc720cbd62c029a8d684b38688d --- /dev/null +++ b/8tfn_H_L_B_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tfn_H_L_B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.312359631061554, + "cdr": 1.1563385725021362, + "framework": 1.2316948771476746, + "cdr_fw_aligned": 1.8965213894844055 + }, + "num_pred_atoms": 1756, + "num_gt_atoms": 1584, + "num_aligned_atoms": 1584, + "alignment_coverage": { + "pred_coverage": 0.9020501138952164, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.3722233772277832, + "cdr": 1.9170938730239868, + "framework": 1.2252728939056396, + "cdr_fw_aligned": 2.213007688522339, + "cdr1": 0.6420542001724243, + "cdr2": 0.4576066732406616, + "cdr3": 2.312117576599121, + "cdr1_fw_aligned": 1.6480764150619507, + "cdr2_fw_aligned": 1.4127148389816284, + "cdr3_fw_aligned": 2.857495069503784, + "num_residues": 197, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 1.2524958848953247, + "cdr": 0.39558327198028564, + "framework": 1.2381168603897095, + "cdr_fw_aligned": 1.5800350904464722, + "cdr1": 0.3393801748752594, + "cdr2": 0.2601502239704132, + "cdr3": 0.33342695236206055, + "cdr1_fw_aligned": 1.640002965927124, + "cdr2_fw_aligned": 1.7574281692504883, + "cdr3_fw_aligned": 1.3416602611541748, + "num_residues": 199, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 900, + "num_gt_atoms": 788, + "num_aligned_atoms": 788 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 796, + "num_aligned_atoms": 796 + } +} \ No newline at end of file diff --git a/8tfn_H_L_B_sample_1_rmsd.json b/8tfn_H_L_B_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0b4bb5cb10adbf6a465fd7e8422beef2ebd393a5 --- /dev/null +++ b/8tfn_H_L_B_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tfn_H_L_B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.7462633848190308, + "cdr": 1.5751817226409912, + "framework": 2.6457325220108032, + "cdr_fw_aligned": 3.8261561393737793 + }, + "num_pred_atoms": 3273, + "num_gt_atoms": 2950, + "num_aligned_atoms": 2862, + "alignment_coverage": { + "pred_coverage": 0.8744271310724107, + "gt_coverage": 0.9701694915254238, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.690298318862915, + "cdr": 2.3794264793395996, + "framework": 2.5807111263275146, + "cdr_fw_aligned": 3.723684787750244, + "cdr1": 1.1431821584701538, + "cdr2": 0.42656973004341125, + "cdr3": 2.940769910812378, + "cdr1_fw_aligned": 4.248857021331787, + "cdr2_fw_aligned": 3.3786404132843018, + "cdr3_fw_aligned": 3.4714467525482178, + "num_residues": 197, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 2.8022284507751465, + "cdr": 0.7709369659423828, + "framework": 2.710753917694092, + "cdr_fw_aligned": 3.9286274909973145, + "cdr1": 0.9674917459487915, + "cdr2": 0.39398595690727234, + "cdr3": 0.5269342660903931, + "cdr1_fw_aligned": 4.4987640380859375, + "cdr2_fw_aligned": 4.152940273284912, + "cdr3_fw_aligned": 2.983776330947876, + "num_residues": 199, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1646, + "num_gt_atoms": 1448, + "num_aligned_atoms": 1400 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1627, + "num_gt_atoms": 1502, + "num_aligned_atoms": 1462 + } +} \ No newline at end of file diff --git a/8tfn_H_L_B_sample_1_rmsd_backbone.json b/8tfn_H_L_B_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e600675c7ce8d7956f6f8fd75a0a073d77a9890f --- /dev/null +++ b/8tfn_H_L_B_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tfn_H_L_B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.5151655673980713, + "cdr": 1.141825556755066, + "framework": 2.3905731439590454, + "cdr_fw_aligned": 3.6408140659332275 + }, + "num_pred_atoms": 1756, + "num_gt_atoms": 1584, + "num_aligned_atoms": 1584, + "alignment_coverage": { + "pred_coverage": 0.9020501138952164, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.4875986576080322, + "cdr": 1.916646957397461, + "framework": 2.352722406387329, + "cdr_fw_aligned": 3.5736539363861084, + "cdr1": 0.651002824306488, + "cdr2": 0.38300764560699463, + "cdr3": 2.255099058151245, + "cdr1_fw_aligned": 4.256095886230469, + "cdr2_fw_aligned": 3.5590438842773438, + "cdr3_fw_aligned": 3.0154871940612793, + "num_residues": 197, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 2.5427324771881104, + "cdr": 0.3670041561126709, + "framework": 2.4284238815307617, + "cdr_fw_aligned": 3.7079741954803467, + "cdr1": 0.34277817606925964, + "cdr2": 0.2927199900150299, + "cdr3": 0.297218918800354, + "cdr1_fw_aligned": 4.1739091873168945, + "cdr2_fw_aligned": 3.9628758430480957, + "cdr3_fw_aligned": 2.7820348739624023, + "num_residues": 199, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 900, + "num_gt_atoms": 788, + "num_aligned_atoms": 788 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 796, + "num_aligned_atoms": 796 + } +} \ No newline at end of file diff --git a/8tfn_H_L_B_sample_2_rmsd.json b/8tfn_H_L_B_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..70f209cd980500d59e47568c976fe4e4f08b890c --- /dev/null +++ b/8tfn_H_L_B_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tfn_H_L_B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.962937355041504, + "cdr": 1.2583211660385132, + "framework": 1.9187135696411133, + "cdr_fw_aligned": 2.527836799621582 + }, + "num_pred_atoms": 3273, + "num_gt_atoms": 2950, + "num_aligned_atoms": 2862, + "alignment_coverage": { + "pred_coverage": 0.8744271310724107, + "gt_coverage": 0.9701694915254238, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.883598804473877, + "cdr": 1.7831470966339111, + "framework": 1.836590051651001, + "cdr_fw_aligned": 2.336634397506714, + "cdr1": 1.11763334274292, + "cdr2": 0.4107993543148041, + "cdr3": 2.0613059997558594, + "cdr1_fw_aligned": 2.4496068954467773, + "cdr2_fw_aligned": 1.6140546798706055, + "cdr3_fw_aligned": 2.5443549156188965, + "num_residues": 197, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 2.042275905609131, + "cdr": 0.7334952354431152, + "framework": 2.0008370876312256, + "cdr_fw_aligned": 2.71903920173645, + "cdr1": 0.8224400877952576, + "cdr2": 0.44597578048706055, + "cdr3": 0.4839596450328827, + "cdr1_fw_aligned": 3.039459705352783, + "cdr2_fw_aligned": 2.53444504737854, + "cdr3_fw_aligned": 2.422693967819214, + "num_residues": 199, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1646, + "num_gt_atoms": 1448, + "num_aligned_atoms": 1400 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1627, + "num_gt_atoms": 1502, + "num_aligned_atoms": 1462 + } +} \ No newline at end of file diff --git a/8tfn_H_L_B_sample_3_rmsd.json b/8tfn_H_L_B_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..1e33a0b2086b63c572200a1ca6f946304ec66a38 --- /dev/null +++ b/8tfn_H_L_B_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tfn_H_L_B_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 3.7392958402633667, + "cdr": 1.449647605419159, + "framework": 3.5764986276626587, + "cdr_fw_aligned": 5.479351997375488 + }, + "num_pred_atoms": 3273, + "num_gt_atoms": 2950, + "num_aligned_atoms": 2862, + "alignment_coverage": { + "pred_coverage": 0.8744271310724107, + "gt_coverage": 0.9701694915254238, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.9117259979248047, + "cdr": 2.11092209815979, + "framework": 3.810492992401123, + "cdr_fw_aligned": 5.116167068481445, + "cdr1": 1.0576666593551636, + "cdr2": 0.3313571512699127, + "cdr3": 2.6563501358032227, + "cdr1_fw_aligned": 6.296566486358643, + "cdr2_fw_aligned": 5.246760368347168, + "cdr3_fw_aligned": 3.9739391803741455, + "num_residues": 197, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 3.5668656826019287, + "cdr": 0.7883731126785278, + "framework": 3.3425042629241943, + "cdr_fw_aligned": 5.842536926269531, + "cdr1": 0.9651026129722595, + "cdr2": 0.32514116168022156, + "cdr3": 0.5439125895500183, + "cdr1_fw_aligned": 6.5954203605651855, + "cdr2_fw_aligned": 5.204793930053711, + "cdr3_fw_aligned": 5.259004592895508, + "num_residues": 199, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1646, + "num_gt_atoms": 1448, + "num_aligned_atoms": 1400 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1627, + "num_gt_atoms": 1502, + "num_aligned_atoms": 1462 + } +} \ No newline at end of file diff --git a/8tg9_H_L_A_sample_0_rmsd.json b/8tg9_H_L_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..19785bf29a7afd1f86151dfc1a4ec66d026aa915 --- /dev/null +++ b/8tg9_H_L_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tg9_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.9067877531051636, + "cdr": 2.091318726539612, + "framework": 2.6768306493759155, + "cdr_fw_aligned": 4.786300897598267 + }, + "num_pred_atoms": 3328, + "num_gt_atoms": 3262, + "num_aligned_atoms": 3186, + "alignment_coverage": { + "pred_coverage": 0.9573317307692307, + "gt_coverage": 0.976701410177805, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.0171728134155273, + "cdr": 3.179377555847168, + "framework": 2.6848416328430176, + "cdr_fw_aligned": 5.321074485778809, + "cdr1": 0.8313587307929993, + "cdr2": 0.5127657651901245, + "cdr3": 3.6181480884552, + "cdr1_fw_aligned": 4.524187088012695, + "cdr2_fw_aligned": 4.48276948928833, + "cdr3_fw_aligned": 5.8924360275268555, + "num_residues": 214, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 2.7964026927948, + "cdr": 1.0032598972320557, + "framework": 2.6688196659088135, + "cdr_fw_aligned": 4.251527309417725, + "cdr1": 1.043308973312378, + "cdr2": 0.8206565380096436, + "cdr3": 0.861616313457489, + "cdr1_fw_aligned": 4.558429718017578, + "cdr2_fw_aligned": 4.152460098266602, + "cdr3_fw_aligned": 3.8206818103790283, + "num_residues": 213, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1712, + "num_gt_atoms": 1625, + "num_aligned_atoms": 1582 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1616, + "num_gt_atoms": 1637, + "num_aligned_atoms": 1604 + } +} \ No newline at end of file diff --git a/8tg9_H_L_A_sample_1_rmsd.json b/8tg9_H_L_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..b8eede0a18868b85e157e20812ea64f1acb8cbe3 --- /dev/null +++ b/8tg9_H_L_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tg9_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 3.0235079526901245, + "cdr": 1.3344639539718628, + "framework": 2.8726463317871094, + "cdr_fw_aligned": 4.553427219390869 + }, + "num_pred_atoms": 3328, + "num_gt_atoms": 3262, + "num_aligned_atoms": 3186, + "alignment_coverage": { + "pred_coverage": 0.9573317307692307, + "gt_coverage": 0.976701410177805, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.273078203201294, + "cdr": 1.6519142389297485, + "framework": 3.097097158432007, + "cdr_fw_aligned": 4.853579998016357, + "cdr1": 0.8503053784370422, + "cdr2": 0.6186347007751465, + "cdr3": 1.730472207069397, + "cdr1_fw_aligned": 5.188605308532715, + "cdr2_fw_aligned": 5.457047462463379, + "cdr3_fw_aligned": 4.45706844329834, + "num_residues": 214, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 2.773937702178955, + "cdr": 1.017013669013977, + "framework": 2.648195505142212, + "cdr_fw_aligned": 4.253274440765381, + "cdr1": 1.0362797975540161, + "cdr2": 0.8072008490562439, + "cdr3": 0.8073503971099854, + "cdr1_fw_aligned": 4.494167804718018, + "cdr2_fw_aligned": 4.136477470397949, + "cdr3_fw_aligned": 3.9522056579589844, + "num_residues": 213, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1712, + "num_gt_atoms": 1625, + "num_aligned_atoms": 1582 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1616, + "num_gt_atoms": 1637, + "num_aligned_atoms": 1604 + } +} \ No newline at end of file diff --git a/8tga_E_F_B_sample_0_rmsd.json b/8tga_E_F_B_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..fc4033b7a909e11e972a31018e2a1ae81d75a6b0 --- /dev/null +++ b/8tga_E_F_B_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tga_E_F_B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 3.1158981323242188, + "cdr": 1.9689229726791382, + "framework": 2.889780044555664, + "cdr_fw_aligned": 5.075531721115112 + }, + "num_pred_atoms": 3328, + "num_gt_atoms": 3262, + "num_aligned_atoms": 3185, + "alignment_coverage": { + "pred_coverage": 0.95703125, + "gt_coverage": 0.9763948497854077, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 3.4667701721191406, + "cdr": 2.926945924758911, + "framework": 3.1495769023895264, + "cdr_fw_aligned": 5.831604480743408, + "cdr1": 0.8144834041595459, + "cdr2": 0.5713563561439514, + "cdr3": 3.535770893096924, + "cdr1_fw_aligned": 5.6067585945129395, + "cdr2_fw_aligned": 5.955697536468506, + "cdr3_fw_aligned": 5.886673927307129, + "num_residues": 214, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "F", + "total": 2.765026092529297, + "cdr": 1.0109000205993652, + "framework": 2.6299831867218018, + "cdr_fw_aligned": 4.319458961486816, + "cdr1": 1.058961033821106, + "cdr2": 0.2949050962924957, + "cdr3": 0.9713282585144043, + "cdr1_fw_aligned": 4.597694396972656, + "cdr2_fw_aligned": 4.12746524810791, + "cdr3_fw_aligned": 4.011051654815674, + "num_residues": 213, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1712, + "num_gt_atoms": 1625, + "num_aligned_atoms": 1581 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1616, + "num_gt_atoms": 1637, + "num_aligned_atoms": 1604 + } +} \ No newline at end of file diff --git a/8tga_E_F_B_sample_1_rmsd.json b/8tga_E_F_B_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..1f981a8cf65c401068e49fd4dc71707e4264503e --- /dev/null +++ b/8tga_E_F_B_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tga_E_F_B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.952308416366577, + "cdr": 2.171748846769333, + "framework": 2.7385629415512085, + "cdr_fw_aligned": 4.743528842926025 + }, + "num_pred_atoms": 3328, + "num_gt_atoms": 3262, + "num_aligned_atoms": 3185, + "alignment_coverage": { + "pred_coverage": 0.95703125, + "gt_coverage": 0.9763948497854077, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 3.063063383102417, + "cdr": 3.365626335144043, + "framework": 2.786675453186035, + "cdr_fw_aligned": 4.993513107299805, + "cdr1": 0.8230681419372559, + "cdr2": 0.8383541703224182, + "cdr3": 3.888429641723633, + "cdr1_fw_aligned": 4.872931957244873, + "cdr2_fw_aligned": 4.935328483581543, + "cdr3_fw_aligned": 5.06682014465332, + "num_residues": 214, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "F", + "total": 2.8415534496307373, + "cdr": 0.9778713583946228, + "framework": 2.690450429916382, + "cdr_fw_aligned": 4.493544578552246, + "cdr1": 1.0367419719696045, + "cdr2": 0.2953711450099945, + "cdr3": 0.9425758123397827, + "cdr1_fw_aligned": 4.932788372039795, + "cdr2_fw_aligned": 4.071616172790527, + "cdr3_fw_aligned": 4.069779396057129, + "num_residues": 213, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1712, + "num_gt_atoms": 1625, + "num_aligned_atoms": 1581 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1616, + "num_gt_atoms": 1637, + "num_aligned_atoms": 1604 + } +} \ No newline at end of file diff --git a/8tga_E_F_B_sample_2_rmsd.json b/8tga_E_F_B_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..ca58b579a84562df17858aa3c5c43c7a631efe73 --- /dev/null +++ b/8tga_E_F_B_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tga_E_F_B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.5961999893188477, + "cdr": 2.262541949748993, + "framework": 1.334202229976654, + "cdr_fw_aligned": 2.7606422305107117 + }, + "num_pred_atoms": 3328, + "num_gt_atoms": 3262, + "num_aligned_atoms": 3185, + "alignment_coverage": { + "pred_coverage": 0.95703125, + "gt_coverage": 0.9763948497854077, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.7254054546356201, + "cdr": 3.4492602348327637, + "framework": 1.208772897720337, + "cdr_fw_aligned": 3.935438632965088, + "cdr1": 0.801509439945221, + "cdr2": 0.6440088748931885, + "cdr3": 4.277848720550537, + "cdr1_fw_aligned": 1.3841134309768677, + "cdr2_fw_aligned": 1.5222219228744507, + "cdr3_fw_aligned": 5.119052410125732, + "num_residues": 214, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "F", + "total": 1.4669945240020752, + "cdr": 1.0758236646652222, + "framework": 1.4596315622329712, + "cdr_fw_aligned": 1.5858458280563354, + "cdr1": 1.1756341457366943, + "cdr2": 0.2832893431186676, + "cdr3": 0.9465264081954956, + "cdr1_fw_aligned": 1.6007065773010254, + "cdr2_fw_aligned": 1.7223963737487793, + "cdr3_fw_aligned": 1.4545588493347168, + "num_residues": 213, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1712, + "num_gt_atoms": 1625, + "num_aligned_atoms": 1581 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1616, + "num_gt_atoms": 1637, + "num_aligned_atoms": 1604 + } +} \ No newline at end of file diff --git a/8tkc_G_H_AB_sample_4_rmsd_backbone.json b/8tkc_G_H_AB_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..c59b2c5a76f9c14caae630f968eac1d968737c72 --- /dev/null +++ b/8tkc_G_H_AB_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tkc_G_H_AB_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.839580625295639, + "cdr": 2.0564254224300385, + "framework": 0.5192139595746994, + "cdr_fw_aligned": 4.105098903179169 + }, + "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": 3.1229195594787598, + "cdr": 3.4416377544403076, + "framework": 0.6015739440917969, + "cdr_fw_aligned": 7.3343505859375, + "cdr1": 0.5126250386238098, + "cdr2": 0.23293356597423553, + "cdr3": 2.8809213638305664, + "cdr1_fw_aligned": 0.9451099038124084, + "cdr2_fw_aligned": 0.570569634437561, + "cdr3_fw_aligned": 9.641084671020508, + "num_residues": 129, + "num_cdr_residues": 33 + }, + "light_chain": { + "chain_id": "H", + "total": 0.5562416911125183, + "cdr": 0.6712130904197693, + "framework": 0.43685397505760193, + "cdr_fw_aligned": 0.8758472204208374, + "cdr1": 0.6496531963348389, + "cdr2": 0.3307480812072754, + "cdr3": 0.3683464229106903, + "cdr1_fw_aligned": 0.8918852806091309, + "cdr2_fw_aligned": 0.6125861406326294, + "cdr3_fw_aligned": 1.0184720754623413, + "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/8tl3_G_H_AB_sample_0_rmsd.json b/8tl3_G_H_AB_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..36aff80da2c2201850d01351b5210b553cd8b7cc --- /dev/null +++ b/8tl3_G_H_AB_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tl3_G_H_AB_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.9762300848960876, + "cdr": 2.163473904132843, + "framework": 1.0572530031204224, + "cdr_fw_aligned": 4.100699186325073 + }, + "num_pred_atoms": 3388, + "num_gt_atoms": 1834, + "num_aligned_atoms": 1750, + "alignment_coverage": { + "pred_coverage": 0.5165289256198347, + "gt_coverage": 0.9541984732824428, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 2.840233087539673, + "cdr": 3.451925754547119, + "framework": 0.9874147176742554, + "cdr_fw_aligned": 7.087665557861328, + "cdr1": 0.9074158072471619, + "cdr2": 1.4314520359039307, + "cdr3": 3.2517452239990234, + "cdr1_fw_aligned": 1.0362905263900757, + "cdr2_fw_aligned": 2.072251081466675, + "cdr3_fw_aligned": 9.037792205810547, + "num_residues": 126, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "H", + "total": 1.1122270822525024, + "cdr": 0.8750220537185669, + "framework": 1.1270912885665894, + "cdr_fw_aligned": 1.1137328147888184, + "cdr1": 0.8914949297904968, + "cdr2": 0.4587368071079254, + "cdr3": 0.7524033784866333, + "cdr1_fw_aligned": 1.372318148612976, + "cdr2_fw_aligned": 0.6867530941963196, + "cdr3_fw_aligned": 0.9759482741355896, + "num_residues": 110, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1760, + "num_gt_atoms": 973, + "num_aligned_atoms": 927 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1628, + "num_gt_atoms": 861, + "num_aligned_atoms": 823 + } +} \ No newline at end of file diff --git a/8tl3_G_H_AB_sample_1_rmsd.json b/8tl3_G_H_AB_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..9c34cc0d9b4922cd0a096cea7e86ca0d62433ad4 --- /dev/null +++ b/8tl3_G_H_AB_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tl3_G_H_AB_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.8854936957359314, + "cdr": 2.353044182062149, + "framework": 1.027742326259613, + "cdr_fw_aligned": 3.8378928899765015 + }, + "num_pred_atoms": 3388, + "num_gt_atoms": 1834, + "num_aligned_atoms": 1750, + "alignment_coverage": { + "pred_coverage": 0.5165289256198347, + "gt_coverage": 0.9541984732824428, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 2.715715169906616, + "cdr": 3.710686206817627, + "framework": 1.0143543481826782, + "cdr_fw_aligned": 6.532149314880371, + "cdr1": 1.1114884614944458, + "cdr2": 1.4366068840026855, + "cdr3": 3.5587754249572754, + "cdr1_fw_aligned": 1.2361382246017456, + "cdr2_fw_aligned": 2.1465535163879395, + "cdr3_fw_aligned": 8.298294067382812, + "num_residues": 126, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "H", + "total": 1.0552722215652466, + "cdr": 0.9954021573066711, + "framework": 1.0411303043365479, + "cdr_fw_aligned": 1.1436364650726318, + "cdr1": 1.087437391281128, + "cdr2": 0.4931345283985138, + "cdr3": 0.7330971956253052, + "cdr1_fw_aligned": 1.4121404886245728, + "cdr2_fw_aligned": 0.8026643395423889, + "cdr3_fw_aligned": 0.9540255665779114, + "num_residues": 110, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1760, + "num_gt_atoms": 973, + "num_aligned_atoms": 927 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1628, + "num_gt_atoms": 861, + "num_aligned_atoms": 823 + } +} \ No newline at end of file diff --git a/8tl5_G_H_AB_sample_4_rmsd.json b/8tl5_G_H_AB_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..a0c6f0d55b792ec9a522548704512a4fdf823bdd --- /dev/null +++ b/8tl5_G_H_AB_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tl5_G_H_AB_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.5774560570716858, + "cdr": 1.8393096923828125, + "framework": 1.0163123905658722, + "cdr_fw_aligned": 3.006317049264908 + }, + "num_pred_atoms": 3318, + "num_gt_atoms": 1757, + "num_aligned_atoms": 1656, + "alignment_coverage": { + "pred_coverage": 0.49909584086799275, + "gt_coverage": 0.9425156516789983, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 2.156020164489746, + "cdr": 2.9504013061523438, + "framework": 0.9915855526924133, + "cdr_fw_aligned": 5.135985374450684, + "cdr1": 0.7881328463554382, + "cdr2": 0.2178037017583847, + "cdr3": 2.698928117752075, + "cdr1_fw_aligned": 1.0355374813079834, + "cdr2_fw_aligned": 0.4658917486667633, + "cdr3_fw_aligned": 6.699148654937744, + "num_residues": 126, + "num_cdr_residues": 30 + }, + "light_chain": { + "chain_id": "H", + "total": 0.9988919496536255, + "cdr": 0.7282180786132812, + "framework": 1.041039228439331, + "cdr_fw_aligned": 0.8766487240791321, + "cdr1": 0.7155157327651978, + "cdr2": 0.41330480575561523, + "cdr3": 0.7200824022293091, + "cdr1_fw_aligned": 0.8770946860313416, + "cdr2_fw_aligned": 0.5614968538284302, + "cdr3_fw_aligned": 1.0089490413665771, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1720, + "num_gt_atoms": 934, + "num_aligned_atoms": 888 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1598, + "num_gt_atoms": 823, + "num_aligned_atoms": 768 + } +} \ No newline at end of file diff --git a/8tng_H__E_sample_0_rmsd_backbone.json b/8tng_H__E_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..ceaca6382a2e3e784bc680e8ba15ca813c9cec4d --- /dev/null +++ b/8tng_H__E_sample_0_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8tng_H__E_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.4894626140594482, + "cdr": 2.246988534927368, + "framework": 1.1357834339141846, + "cdr_fw_aligned": 2.4375994205474854 + }, + "num_pred_atoms": 484, + "num_gt_atoms": 484, + "num_aligned_atoms": 484, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.4894626140594482, + "cdr": 2.246988534927368, + "framework": 1.1357834339141846, + "cdr_fw_aligned": 2.4375994205474854, + "cdr1": 1.30405855178833, + "cdr2": 0.9622498750686646, + "cdr3": 2.2028043270111084, + "cdr1_fw_aligned": 2.323826313018799, + "cdr2_fw_aligned": 2.4580631256103516, + "cdr3_fw_aligned": 2.483532190322876, + "num_residues": 121, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 484, + "num_gt_atoms": 484, + "num_aligned_atoms": 484 + } +} \ No newline at end of file diff --git a/8tnj_D_C_A_sample_2_rmsd_backbone.json b/8tnj_D_C_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..cb1e89238f7491fad732a1908f831cd4ce18454a --- /dev/null +++ b/8tnj_D_C_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tnj_D_C_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 0.7690578103065491, + "cdr": 0.9684361219406128, + "framework": 0.6920841038227081, + "cdr_fw_aligned": 1.204442322254181 + }, + "num_pred_atoms": 1792, + "num_gt_atoms": 1700, + "num_aligned_atoms": 1700, + "alignment_coverage": { + "pred_coverage": 0.9486607142857143, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 0.8225045204162598, + "cdr": 1.1526187658309937, + "framework": 0.7026604413986206, + "cdr_fw_aligned": 1.4829974174499512, + "cdr1": 0.4495032727718353, + "cdr2": 0.8298034071922302, + "cdr3": 0.9501036405563354, + "cdr1_fw_aligned": 1.0806483030319214, + "cdr2_fw_aligned": 1.9191725254058838, + "cdr3_fw_aligned": 1.4349240064620972, + "num_residues": 213, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "C", + "total": 0.7156111001968384, + "cdr": 0.7842534780502319, + "framework": 0.6815077662467957, + "cdr_fw_aligned": 0.9258872270584106, + "cdr1": 0.3410922884941101, + "cdr2": 0.7564907670021057, + "cdr3": 0.8058440685272217, + "cdr1_fw_aligned": 0.8744695782661438, + "cdr2_fw_aligned": 1.0406088829040527, + "cdr3_fw_aligned": 0.8979443311691284, + "num_residues": 212, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 928, + "num_gt_atoms": 852, + "num_aligned_atoms": 852 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 864, + "num_gt_atoms": 848, + "num_aligned_atoms": 848 + } +} \ No newline at end of file diff --git a/8tnj_D_C_A_sample_3_rmsd_backbone.json b/8tnj_D_C_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..d41c97606dd9d69854af357d98f85467e81e4685 --- /dev/null +++ b/8tnj_D_C_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tnj_D_C_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 0.8042919337749481, + "cdr": 0.892241507768631, + "framework": 0.7306772470474243, + "cdr_fw_aligned": 1.2697585225105286 + }, + "num_pred_atoms": 1792, + "num_gt_atoms": 1700, + "num_aligned_atoms": 1700, + "alignment_coverage": { + "pred_coverage": 0.9486607142857143, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 0.8578303456306458, + "cdr": 0.9617442488670349, + "framework": 0.758865475654602, + "cdr_fw_aligned": 1.4622111320495605, + "cdr1": 0.4153129756450653, + "cdr2": 0.8500098586082458, + "cdr3": 0.5179438591003418, + "cdr1_fw_aligned": 1.3901593685150146, + "cdr2_fw_aligned": 2.0845961570739746, + "cdr3_fw_aligned": 1.074337363243103, + "num_residues": 213, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "C", + "total": 0.7507535219192505, + "cdr": 0.822738766670227, + "framework": 0.7024890184402466, + "cdr_fw_aligned": 1.0773059129714966, + "cdr1": 0.34649866819381714, + "cdr2": 0.7795163989067078, + "cdr3": 0.8893452286720276, + "cdr1_fw_aligned": 0.8916447758674622, + "cdr2_fw_aligned": 1.0988414287567139, + "cdr3_fw_aligned": 1.2232465744018555, + "num_residues": 212, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 928, + "num_gt_atoms": 852, + "num_aligned_atoms": 852 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 864, + "num_gt_atoms": 848, + "num_aligned_atoms": 848 + } +} \ No newline at end of file diff --git a/8tnn_H_G_C_sample_0_rmsd.json b/8tnn_H_G_C_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..429ca3af9be69c76ec544c011d57a67a5ce9bb03 --- /dev/null +++ b/8tnn_H_G_C_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tnn_H_G_C_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 7.733656167984009, + "cdr": 1.2421036958694458, + "framework": 7.4378063678741455, + "cdr_fw_aligned": 10.889729976654053 + }, + "num_pred_atoms": 3317, + "num_gt_atoms": 2935, + "num_aligned_atoms": 2860, + "alignment_coverage": { + "pred_coverage": 0.8622249020198975, + "gt_coverage": 0.9744463373083475, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 7.703098297119141, + "cdr": 1.3192920684814453, + "framework": 7.561586380004883, + "cdr_fw_aligned": 9.717347145080566, + "cdr1": 0.9911311864852905, + "cdr2": 0.8374041318893433, + "cdr3": 1.5024991035461426, + "cdr1_fw_aligned": 12.470514297485352, + "cdr2_fw_aligned": 10.110950469970703, + "cdr3_fw_aligned": 6.588118553161621, + "num_residues": 210, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "G", + "total": 7.764214038848877, + "cdr": 1.1649153232574463, + "framework": 7.314026355743408, + "cdr_fw_aligned": 12.062112808227539, + "cdr1": 0.6598352193832397, + "cdr2": 0.39753633737564087, + "cdr3": 1.4576027393341064, + "cdr1_fw_aligned": 14.458163261413574, + "cdr2_fw_aligned": 9.933002471923828, + "cdr3_fw_aligned": 10.207660675048828, + "num_residues": 204, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1750, + "num_gt_atoms": 1535, + "num_aligned_atoms": 1492 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1567, + "num_gt_atoms": 1400, + "num_aligned_atoms": 1368 + } +} \ No newline at end of file diff --git a/8tnn_H_G_C_sample_1_rmsd.json b/8tnn_H_G_C_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..55e0c358a5ea0f4fd5617945d61e282b5e24d77c --- /dev/null +++ b/8tnn_H_G_C_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tnn_H_G_C_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 8.564028263092041, + "cdr": 1.2283852100372314, + "framework": 8.226316928863525, + "cdr_fw_aligned": 12.139241695404053 + }, + "num_pred_atoms": 3317, + "num_gt_atoms": 2935, + "num_aligned_atoms": 2860, + "alignment_coverage": { + "pred_coverage": 0.8622249020198975, + "gt_coverage": 0.9744463373083475, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 8.540987014770508, + "cdr": 1.3124477863311768, + "framework": 8.400311470031738, + "cdr_fw_aligned": 10.588459014892578, + "cdr1": 0.9509511590003967, + "cdr2": 0.860989511013031, + "cdr3": 1.503946304321289, + "cdr1_fw_aligned": 13.775696754455566, + "cdr2_fw_aligned": 11.11100959777832, + "cdr3_fw_aligned": 6.801722526550293, + "num_residues": 210, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "G", + "total": 8.587069511413574, + "cdr": 1.1443226337432861, + "framework": 8.052322387695312, + "cdr_fw_aligned": 13.690024375915527, + "cdr1": 0.5571041107177734, + "cdr2": 0.3396574854850769, + "cdr3": 1.580201506614685, + "cdr1_fw_aligned": 15.90994644165039, + "cdr2_fw_aligned": 10.78210735321045, + "cdr3_fw_aligned": 12.613924026489258, + "num_residues": 204, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1750, + "num_gt_atoms": 1535, + "num_aligned_atoms": 1492 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1567, + "num_gt_atoms": 1400, + "num_aligned_atoms": 1368 + } +} \ No newline at end of file diff --git a/8tnn_H_G_C_sample_2_rmsd.json b/8tnn_H_G_C_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..348b03a0abf831e91a9ff7a32f31a6037e18b945 --- /dev/null +++ b/8tnn_H_G_C_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tnn_H_G_C_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 9.381596565246582, + "cdr": 1.0730528831481934, + "framework": 8.98357105255127, + "cdr_fw_aligned": 13.416986465454102 + }, + "num_pred_atoms": 3317, + "num_gt_atoms": 2935, + "num_aligned_atoms": 2860, + "alignment_coverage": { + "pred_coverage": 0.8622249020198975, + "gt_coverage": 0.9744463373083475, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 8.979629516601562, + "cdr": 1.0381509065628052, + "framework": 8.823204040527344, + "cdr_fw_aligned": 11.280312538146973, + "cdr1": 0.7910269498825073, + "cdr2": 0.6591939926147461, + "cdr3": 1.1048601865768433, + "cdr1_fw_aligned": 14.533772468566895, + "cdr2_fw_aligned": 12.093066215515137, + "cdr3_fw_aligned": 7.163943290710449, + "num_residues": 210, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "G", + "total": 9.783563613891602, + "cdr": 1.1079548597335815, + "framework": 9.143938064575195, + "cdr_fw_aligned": 15.55366039276123, + "cdr1": 0.6202580332756042, + "cdr2": 0.4787192642688751, + "cdr3": 1.4084020853042603, + "cdr1_fw_aligned": 18.14449119567871, + "cdr2_fw_aligned": 12.760034561157227, + "cdr3_fw_aligned": 13.947059631347656, + "num_residues": 204, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1750, + "num_gt_atoms": 1535, + "num_aligned_atoms": 1492 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1567, + "num_gt_atoms": 1400, + "num_aligned_atoms": 1368 + } +} \ No newline at end of file diff --git a/8tnn_H_G_C_sample_3_rmsd.json b/8tnn_H_G_C_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..85dc36042638e2f184e3060a16368d6bab96faa1 --- /dev/null +++ b/8tnn_H_G_C_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tnn_H_G_C_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 7.076520919799805, + "cdr": 1.1222472190856934, + "framework": 6.7739098072052, + "cdr_fw_aligned": 10.188603401184082 + }, + "num_pred_atoms": 3317, + "num_gt_atoms": 2935, + "num_aligned_atoms": 2860, + "alignment_coverage": { + "pred_coverage": 0.8622249020198975, + "gt_coverage": 0.9744463373083475, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 7.139867782592773, + "cdr": 1.1561232805252075, + "framework": 6.970507621765137, + "cdr_fw_aligned": 9.329429626464844, + "cdr1": 0.7084863185882568, + "cdr2": 0.9136219620704651, + "cdr3": 1.382382869720459, + "cdr1_fw_aligned": 11.639256477355957, + "cdr2_fw_aligned": 9.824321746826172, + "cdr3_fw_aligned": 6.654654502868652, + "num_residues": 210, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "G", + "total": 7.013174057006836, + "cdr": 1.0883711576461792, + "framework": 6.577311992645264, + "cdr_fw_aligned": 11.04777717590332, + "cdr1": 0.5038581490516663, + "cdr2": 0.40697333216667175, + "cdr3": 1.4405341148376465, + "cdr1_fw_aligned": 12.705530166625977, + "cdr2_fw_aligned": 9.237375259399414, + "cdr3_fw_aligned": 10.066832542419434, + "num_residues": 204, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1750, + "num_gt_atoms": 1535, + "num_aligned_atoms": 1492 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1567, + "num_gt_atoms": 1400, + "num_aligned_atoms": 1368 + } +} \ No newline at end of file diff --git a/8to9_D_F_A_sample_0_rmsd.json b/8to9_D_F_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..eb1534064d4367b2dfc9e5f3230fdc46f72399a8 --- /dev/null +++ b/8to9_D_F_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8to9_D_F_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.5246614217758179, + "cdr": 1.397161066532135, + "framework": 1.5183372497558594, + "cdr_fw_aligned": 1.6303429007530212 + }, + "num_pred_atoms": 1731, + "num_gt_atoms": 1787, + "num_aligned_atoms": 1703, + "alignment_coverage": { + "pred_coverage": 0.9838243789716926, + "gt_coverage": 0.952993844432009, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.555945873260498, + "cdr": 1.592928171157837, + "framework": 1.4870256185531616, + "cdr_fw_aligned": 1.9591960906982422, + "cdr1": 1.1426002979278564, + "cdr2": 0.8122583627700806, + "cdr3": 1.5180680751800537, + "cdr1_fw_aligned": 1.3373970985412598, + "cdr2_fw_aligned": 1.567672610282898, + "cdr3_fw_aligned": 2.2546751499176025, + "num_residues": 126, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "F", + "total": 1.4933769702911377, + "cdr": 1.201393961906433, + "framework": 1.5496488809585571, + "cdr_fw_aligned": 1.3014897108078003, + "cdr1": 1.3262221813201904, + "cdr2": 0.5774827599525452, + "cdr3": 1.0208568572998047, + "cdr1_fw_aligned": 1.4364206790924072, + "cdr2_fw_aligned": 1.0455000400543213, + "cdr3_fw_aligned": 1.2571029663085938, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 944, + "num_gt_atoms": 981, + "num_aligned_atoms": 929 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 787, + "num_gt_atoms": 806, + "num_aligned_atoms": 774 + } +} \ No newline at end of file diff --git a/8to9_D_F_A_sample_0_rmsd_backbone.json b/8to9_D_F_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..c2fab74ad32855ebc0334573a47d5a9201ddfb4c --- /dev/null +++ b/8to9_D_F_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8to9_D_F_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.0260567665100098, + "cdr": 0.9475168883800507, + "framework": 1.0089938640594482, + "cdr_fw_aligned": 1.1430256068706512 + }, + "num_pred_atoms": 932, + "num_gt_atoms": 932, + "num_aligned_atoms": 932, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.0798224210739136, + "cdr": 1.1182167530059814, + "framework": 1.0108038187026978, + "cdr_fw_aligned": 1.4068434238433838, + "cdr1": 1.0313936471939087, + "cdr2": 0.8062174916267395, + "cdr3": 0.6374610066413879, + "cdr1_fw_aligned": 1.2066822052001953, + "cdr2_fw_aligned": 1.6051048040390015, + "cdr3_fw_aligned": 1.4193735122680664, + "num_residues": 126, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "F", + "total": 0.972291111946106, + "cdr": 0.7768170237541199, + "framework": 1.0071839094161987, + "cdr_fw_aligned": 0.8792077898979187, + "cdr1": 0.3760136663913727, + "cdr2": 0.4313717484474182, + "cdr3": 0.771288275718689, + "cdr1_fw_aligned": 0.6762679219245911, + "cdr2_fw_aligned": 0.9961424469947815, + "cdr3_fw_aligned": 0.9941196441650391, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 504, + "num_gt_atoms": 504, + "num_aligned_atoms": 504 + }, + "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/8to9_D_F_A_sample_1_rmsd.json b/8to9_D_F_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..ab5da1584b482b801b6832e8b6449772d2bf7cfd --- /dev/null +++ b/8to9_D_F_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8to9_D_F_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.533923864364624, + "cdr": 1.4942781925201416, + "framework": 1.4986788630485535, + "cdr_fw_aligned": 1.7481584548950195 + }, + "num_pred_atoms": 1731, + "num_gt_atoms": 1787, + "num_aligned_atoms": 1703, + "alignment_coverage": { + "pred_coverage": 0.9838243789716926, + "gt_coverage": 0.952993844432009, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.5213801860809326, + "cdr": 1.594403862953186, + "framework": 1.428162693977356, + "cdr_fw_aligned": 2.008664608001709, + "cdr1": 1.1108099222183228, + "cdr2": 1.035075306892395, + "cdr3": 1.5457278490066528, + "cdr1_fw_aligned": 1.2456213235855103, + "cdr2_fw_aligned": 1.851442813873291, + "cdr3_fw_aligned": 2.291227102279663, + "num_residues": 126, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "F", + "total": 1.5464675426483154, + "cdr": 1.3941525220870972, + "framework": 1.569195032119751, + "cdr_fw_aligned": 1.48765230178833, + "cdr1": 1.6921316385269165, + "cdr2": 0.6144651174545288, + "cdr3": 1.043665885925293, + "cdr1_fw_aligned": 1.782991647720337, + "cdr2_fw_aligned": 1.0907787084579468, + "cdr3_fw_aligned": 1.2517365217208862, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 944, + "num_gt_atoms": 981, + "num_aligned_atoms": 929 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 787, + "num_gt_atoms": 806, + "num_aligned_atoms": 774 + } +} \ No newline at end of file diff --git a/8to9_D_F_A_sample_1_rmsd_backbone.json b/8to9_D_F_A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..17577c4cd668e656ba3d8d2393f5e4a04f8d230d --- /dev/null +++ b/8to9_D_F_A_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8to9_D_F_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.0351819694042206, + "cdr": 0.9674077033996582, + "framework": 1.0001341700553894, + "cdr_fw_aligned": 1.2037033438682556 + }, + "num_pred_atoms": 932, + "num_gt_atoms": 932, + "num_aligned_atoms": 932, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.0850582122802734, + "cdr": 1.1774665117263794, + "framework": 0.9771641492843628, + "cdr_fw_aligned": 1.5135654211044312, + "cdr1": 1.0394673347473145, + "cdr2": 1.0031726360321045, + "cdr3": 0.6809506416320801, + "cdr1_fw_aligned": 1.1848658323287964, + "cdr2_fw_aligned": 1.873164176940918, + "cdr3_fw_aligned": 1.5094478130340576, + "num_residues": 126, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "F", + "total": 0.9853057265281677, + "cdr": 0.757348895072937, + "framework": 1.023104190826416, + "cdr_fw_aligned": 0.8938412666320801, + "cdr1": 0.39921435713768005, + "cdr2": 0.4620126187801361, + "cdr3": 0.7481732368469238, + "cdr1_fw_aligned": 0.690121054649353, + "cdr2_fw_aligned": 1.0443928241729736, + "cdr3_fw_aligned": 0.9830527305603027, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 504, + "num_gt_atoms": 504, + "num_aligned_atoms": 504 + }, + "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/8tp4_H_L_C_sample_0_rmsd.json b/8tp4_H_L_C_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..86f10df58c97663abc7643f05890d253bcc5f6d2 --- /dev/null +++ b/8tp4_H_L_C_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tp4_H_L_C_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.9077584743499756, + "cdr": 2.7883758544921875, + "framework": 1.3720566630363464, + "cdr_fw_aligned": 3.1633886098861694 + }, + "num_pred_atoms": 1863, + "num_gt_atoms": 1842, + "num_aligned_atoms": 1736, + "alignment_coverage": { + "pred_coverage": 0.9318303811057435, + "gt_coverage": 0.9424538545059717, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.967049241065979, + "cdr": 3.3264479637145996, + "framework": 1.1971479654312134, + "cdr_fw_aligned": 3.5889813899993896, + "cdr1": 3.5839998722076416, + "cdr2": 0.28265321254730225, + "cdr3": 2.741626501083374, + "cdr1_fw_aligned": 5.118287086486816, + "cdr2_fw_aligned": 0.7894732356071472, + "cdr3_fw_aligned": 3.379730701446533, + "num_residues": 130, + "num_cdr_residues": 34 + }, + "light_chain": { + "chain_id": "L", + "total": 1.8484677076339722, + "cdr": 2.2503037452697754, + "framework": 1.5469653606414795, + "cdr_fw_aligned": 2.737795829772949, + "cdr1": 1.2912653684616089, + "cdr2": 0.46498167514801025, + "cdr3": 2.2341928482055664, + "cdr1_fw_aligned": 1.4176955223083496, + "cdr2_fw_aligned": 0.6461989879608154, + "cdr3_fw_aligned": 3.938412666320801, + "num_residues": 112, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 971, + "num_gt_atoms": 1007, + "num_aligned_atoms": 954 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 892, + "num_gt_atoms": 835, + "num_aligned_atoms": 782 + } +} \ No newline at end of file diff --git a/8tp4_H_L_C_sample_0_rmsd_backbone.json b/8tp4_H_L_C_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..24916ee0a7dfe4c3f6fb4a654c07b628e31ccccf --- /dev/null +++ b/8tp4_H_L_C_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tp4_H_L_C_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.3668442964553833, + "cdr": 2.050726532936096, + "framework": 0.8308603763580322, + "cdr_fw_aligned": 2.3281607031822205 + }, + "num_pred_atoms": 1020, + "num_gt_atoms": 968, + "num_aligned_atoms": 968, + "alignment_coverage": { + "pred_coverage": 0.9490196078431372, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.472700595855713, + "cdr": 2.4939746856689453, + "framework": 0.6892537474632263, + "cdr_fw_aligned": 2.7641115188598633, + "cdr1": 3.0364367961883545, + "cdr2": 0.2583363950252533, + "cdr3": 1.9972151517868042, + "cdr1_fw_aligned": 3.946549892425537, + "cdr2_fw_aligned": 0.8194910287857056, + "cdr3_fw_aligned": 2.6431996822357178, + "num_residues": 130, + "num_cdr_residues": 34 + }, + "light_chain": { + "chain_id": "L", + "total": 1.2609879970550537, + "cdr": 1.607478380203247, + "framework": 0.9724670052528381, + "cdr_fw_aligned": 1.8922098875045776, + "cdr1": 1.1285606622695923, + "cdr2": 0.2904813587665558, + "cdr3": 1.742661952972412, + "cdr1_fw_aligned": 1.294498324394226, + "cdr2_fw_aligned": 0.4783523380756378, + "cdr3_fw_aligned": 2.7853291034698486, + "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": 500, + "num_gt_atoms": 448, + "num_aligned_atoms": 448 + } +} \ No newline at end of file diff --git a/8tp4_H_L_C_sample_1_rmsd.json b/8tp4_H_L_C_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..97f2b1485eb4921d932ec89b4da7105f2db11395 --- /dev/null +++ b/8tp4_H_L_C_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tp4_H_L_C_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.8410459756851196, + "cdr": 3.1014692783355713, + "framework": 1.0558190941810608, + "cdr_fw_aligned": 3.4084173440933228 + }, + "num_pred_atoms": 1863, + "num_gt_atoms": 1842, + "num_aligned_atoms": 1736, + "alignment_coverage": { + "pred_coverage": 0.9318303811057435, + "gt_coverage": 0.9424538545059717, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.2859909534454346, + "cdr": 4.190854549407959, + "framework": 1.1382445096969604, + "cdr_fw_aligned": 4.370296955108643, + "cdr1": 3.5054428577423096, + "cdr2": 0.2745301425457001, + "cdr3": 4.052121639251709, + "cdr1_fw_aligned": 4.927791595458984, + "cdr2_fw_aligned": 0.8026083111763, + "cdr3_fw_aligned": 4.698877334594727, + "num_residues": 130, + "num_cdr_residues": 34 + }, + "light_chain": { + "chain_id": "L", + "total": 1.3961009979248047, + "cdr": 2.0120840072631836, + "framework": 0.9733936786651611, + "cdr_fw_aligned": 2.446537733078003, + "cdr1": 1.2881255149841309, + "cdr2": 0.47360849380493164, + "cdr3": 2.54760479927063, + "cdr1_fw_aligned": 1.714854121208191, + "cdr2_fw_aligned": 0.563313901424408, + "cdr3_fw_aligned": 3.346771001815796, + "num_residues": 112, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 971, + "num_gt_atoms": 1007, + "num_aligned_atoms": 954 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 892, + "num_gt_atoms": 835, + "num_aligned_atoms": 782 + } +} \ No newline at end of file diff --git a/8tp4_H_L_C_sample_2_rmsd.json b/8tp4_H_L_C_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..65bc8921b9d2156cb67ebfa494fb239b09b33d5a --- /dev/null +++ b/8tp4_H_L_C_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tp4_H_L_C_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.4586957693099976, + "cdr": 3.9918160438537598, + "framework": 1.2044761776924133, + "cdr_fw_aligned": 4.837661385536194 + }, + "num_pred_atoms": 1863, + "num_gt_atoms": 1842, + "num_aligned_atoms": 1736, + "alignment_coverage": { + "pred_coverage": 0.9318303811057435, + "gt_coverage": 0.9424538545059717, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.388223648071289, + "cdr": 5.9660515785217285, + "framework": 1.1755019426345825, + "cdr_fw_aligned": 7.336550712585449, + "cdr1": 3.3709747791290283, + "cdr2": 0.35916513204574585, + "cdr3": 3.7341854572296143, + "cdr1_fw_aligned": 5.162154197692871, + "cdr2_fw_aligned": 0.8841531276702881, + "cdr3_fw_aligned": 8.777172088623047, + "num_residues": 130, + "num_cdr_residues": 34 + }, + "light_chain": { + "chain_id": "L", + "total": 1.529167890548706, + "cdr": 2.017580509185791, + "framework": 1.2334504127502441, + "cdr_fw_aligned": 2.3387720584869385, + "cdr1": 1.2685145139694214, + "cdr2": 0.4226284921169281, + "cdr3": 2.5536279678344727, + "cdr1_fw_aligned": 1.4786629676818848, + "cdr2_fw_aligned": 0.5759286880493164, + "cdr3_fw_aligned": 3.265679359436035, + "num_residues": 112, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 971, + "num_gt_atoms": 1007, + "num_aligned_atoms": 954 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 892, + "num_gt_atoms": 835, + "num_aligned_atoms": 782 + } +} \ No newline at end of file diff --git a/8tp4_H_L_C_sample_3_rmsd.json b/8tp4_H_L_C_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..517347226615bc158ce680ec8fcda86d62e18e11 --- /dev/null +++ b/8tp4_H_L_C_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tp4_H_L_C_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.3885053992271423, + "cdr": 4.047646939754486, + "framework": 1.1471125483512878, + "cdr_fw_aligned": 4.73095166683197 + }, + "num_pred_atoms": 1863, + "num_gt_atoms": 1842, + "num_aligned_atoms": 1736, + "alignment_coverage": { + "pred_coverage": 0.9318303811057435, + "gt_coverage": 0.9424538545059717, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.355750322341919, + "cdr": 6.106963634490967, + "framework": 1.2143185138702393, + "cdr_fw_aligned": 7.195266246795654, + "cdr1": 3.759639024734497, + "cdr2": 0.3872712552547455, + "cdr3": 5.5005574226379395, + "cdr1_fw_aligned": 4.862771511077881, + "cdr2_fw_aligned": 1.0771634578704834, + "cdr3_fw_aligned": 8.642065048217773, + "num_residues": 130, + "num_cdr_residues": 34 + }, + "light_chain": { + "chain_id": "L", + "total": 1.4212604761123657, + "cdr": 1.9883302450180054, + "framework": 1.0799065828323364, + "cdr_fw_aligned": 2.266637086868286, + "cdr1": 1.3124935626983643, + "cdr2": 0.4811740815639496, + "cdr3": 2.4343478679656982, + "cdr1_fw_aligned": 1.6098324060440063, + "cdr2_fw_aligned": 0.5726534724235535, + "cdr3_fw_aligned": 3.086982250213623, + "num_residues": 112, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 971, + "num_gt_atoms": 1007, + "num_aligned_atoms": 954 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 892, + "num_gt_atoms": 835, + "num_aligned_atoms": 782 + } +} \ No newline at end of file diff --git a/8tp5_E_F_C_sample_4_rmsd.json b/8tp5_E_F_C_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..8891156fbbebc576492afd8f29a1f99e3446a60a --- /dev/null +++ b/8tp5_E_F_C_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tp5_E_F_C_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.5129308104515076, + "cdr": 2.3065459728240967, + "framework": 1.0606404542922974, + "cdr_fw_aligned": 2.589825987815857 + }, + "num_pred_atoms": 1767, + "num_gt_atoms": 1842, + "num_aligned_atoms": 1736, + "alignment_coverage": { + "pred_coverage": 0.9824561403508771, + "gt_coverage": 0.9424538545059717, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.6148159503936768, + "cdr": 2.678643226623535, + "framework": 1.0989576578140259, + "cdr_fw_aligned": 2.725931167602539, + "cdr1": 2.1584596633911133, + "cdr2": 0.43848344683647156, + "cdr3": 2.8557794094085693, + "cdr1_fw_aligned": 2.850620985031128, + "cdr2_fw_aligned": 0.6427074670791626, + "cdr3_fw_aligned": 3.001333236694336, + "num_residues": 130, + "num_cdr_residues": 34 + }, + "light_chain": { + "chain_id": "F", + "total": 1.4110456705093384, + "cdr": 1.9344487190246582, + "framework": 1.0223232507705688, + "cdr_fw_aligned": 2.453720808029175, + "cdr1": 1.5223125219345093, + "cdr2": 0.29984450340270996, + "cdr3": 2.18890380859375, + "cdr1_fw_aligned": 2.120767831802368, + "cdr2_fw_aligned": 0.4254993498325348, + "cdr3_fw_aligned": 3.154827356338501, + "num_residues": 112, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 971, + "num_gt_atoms": 1007, + "num_aligned_atoms": 954 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 796, + "num_gt_atoms": 835, + "num_aligned_atoms": 782 + } +} \ No newline at end of file diff --git a/8tp7_D_F_A_sample_3_rmsd_backbone.json b/8tp7_D_F_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..f210a49c68bfcd73c8579028385e7ea5fed60c0e --- /dev/null +++ b/8tp7_D_F_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tp7_D_F_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.441230982542038, + "cdr": 2.2349370419979095, + "framework": 0.4230179637670517, + "cdr_fw_aligned": 3.032009571790695 + }, + "num_pred_atoms": 936, + "num_gt_atoms": 936, + "num_aligned_atoms": 936, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "D", + "total": 2.433298349380493, + "cdr": 3.850144624710083, + "framework": 0.493223637342453, + "cdr_fw_aligned": 5.432562828063965, + "cdr1": 1.0116804838180542, + "cdr2": 0.5885233879089355, + "cdr3": 3.2548258304595947, + "cdr1_fw_aligned": 1.5447666645050049, + "cdr2_fw_aligned": 1.5726693868637085, + "cdr3_fw_aligned": 7.295283317565918, + "num_residues": 126, + "num_cdr_residues": 30 + }, + "light_chain": { + "chain_id": "F", + "total": 0.44916361570358276, + "cdr": 0.6197294592857361, + "framework": 0.3528122901916504, + "cdr_fw_aligned": 0.6314563155174255, + "cdr1": 0.3768845200538635, + "cdr2": 0.21896271407604218, + "cdr3": 0.8438472151756287, + "cdr1_fw_aligned": 0.4376193583011627, + "cdr2_fw_aligned": 0.3583715856075287, + "cdr3_fw_aligned": 0.9370527863502502, + "num_residues": 108, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 504, + "num_gt_atoms": 504, + "num_aligned_atoms": 504 + }, + "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/8tq9_H_L_AB_sample_0_rmsd_backbone.json b/8tq9_H_L_AB_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..320c51a8aee7a276141144cdb313f57a61afe293 --- /dev/null +++ b/8tq9_H_L_AB_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tq9_H_L_AB_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.244745135307312, + "cdr": 0.8462125658988953, + "framework": 2.081123471260071, + "cdr_fw_aligned": 3.665358304977417 + }, + "num_pred_atoms": 1728, + "num_gt_atoms": 1720, + "num_aligned_atoms": 1720, + "alignment_coverage": { + "pred_coverage": 0.9953703703703703, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.474681854248047, + "cdr": 1.088219165802002, + "framework": 2.34517240524292, + "cdr_fw_aligned": 3.699164628982544, + "cdr1": 0.2189050167798996, + "cdr2": 0.25005337595939636, + "cdr3": 1.3315527439117432, + "cdr1_fw_aligned": 4.272265434265137, + "cdr2_fw_aligned": 4.041938781738281, + "cdr3_fw_aligned": 3.1132044792175293, + "num_residues": 218, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 2.014808416366577, + "cdr": 0.6042059659957886, + "framework": 1.8170745372772217, + "cdr_fw_aligned": 3.63155198097229, + "cdr1": 0.2577114999294281, + "cdr2": 0.7310584783554077, + "cdr3": 0.378767728805542, + "cdr1_fw_aligned": 3.840263843536377, + "cdr2_fw_aligned": 3.140172004699707, + "cdr3_fw_aligned": 3.7242820262908936, + "num_residues": 212, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 872, + "num_gt_atoms": 872, + "num_aligned_atoms": 872 + }, + "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/8tqi_H_L_B_sample_0_rmsd_backbone.json b/8tqi_H_L_B_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..b24af68947aa7ca0c5a7e34c277dd2ae351d58ce --- /dev/null +++ b/8tqi_H_L_B_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tqi_H_L_B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 0.9523728489875793, + "cdr": 1.4062732756137848, + "framework": 0.5953855812549591, + "cdr_fw_aligned": 1.6869174242019653 + }, + "num_pred_atoms": 1748, + "num_gt_atoms": 924, + "num_aligned_atoms": 924, + "alignment_coverage": { + "pred_coverage": 0.528604118993135, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.2836755514144897, + "cdr": 2.360428810119629, + "framework": 0.5685372352600098, + "cdr_fw_aligned": 2.703286647796631, + "cdr1": 0.41510123014450073, + "cdr2": 0.4406333267688751, + "cdr3": 2.367610216140747, + "cdr1_fw_aligned": 0.709730863571167, + "cdr2_fw_aligned": 0.6148448586463928, + "cdr3_fw_aligned": 3.9265048503875732, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 0.621070146560669, + "cdr": 0.4521177411079407, + "framework": 0.6222339272499084, + "cdr_fw_aligned": 0.6705482006072998, + "cdr1": 0.30402183532714844, + "cdr2": 0.3779808282852173, + "cdr3": 0.32038649916648865, + "cdr1_fw_aligned": 0.6410248279571533, + "cdr2_fw_aligned": 0.5866060853004456, + "cdr3_fw_aligned": 0.7609462141990662, + "num_residues": 111, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 892, + "num_gt_atoms": 480, + "num_aligned_atoms": 480 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 444, + "num_aligned_atoms": 444 + } +} \ No newline at end of file diff --git a/8tqi_H_L_B_sample_1_rmsd_backbone.json b/8tqi_H_L_B_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..d532ab1a22489c498bd13cf7ac39eb997cf7fabd --- /dev/null +++ b/8tqi_H_L_B_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tqi_H_L_B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 0.9091548919677734, + "cdr": 1.3419115096330643, + "framework": 0.5898438692092896, + "cdr_fw_aligned": 1.5923572182655334 + }, + "num_pred_atoms": 1748, + "num_gt_atoms": 924, + "num_aligned_atoms": 924, + "alignment_coverage": { + "pred_coverage": 0.528604118993135, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.2258740663528442, + "cdr": 2.265360116958618, + "framework": 0.5785108804702759, + "cdr_fw_aligned": 2.572359800338745, + "cdr1": 0.4153939485549927, + "cdr2": 0.30631646513938904, + "cdr3": 2.26753568649292, + "cdr1_fw_aligned": 0.85389643907547, + "cdr2_fw_aligned": 0.663350522518158, + "cdr3_fw_aligned": 3.705825090408325, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 0.5924357175827026, + "cdr": 0.4184629023075104, + "framework": 0.6011768579483032, + "cdr_fw_aligned": 0.6123546361923218, + "cdr1": 0.27837443351745605, + "cdr2": 0.38751426339149475, + "cdr3": 0.2963535487651825, + "cdr1_fw_aligned": 0.5430786609649658, + "cdr2_fw_aligned": 0.5971043109893799, + "cdr3_fw_aligned": 0.6979471445083618, + "num_residues": 111, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 892, + "num_gt_atoms": 480, + "num_aligned_atoms": 480 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 444, + "num_aligned_atoms": 444 + } +} \ No newline at end of file diff --git a/8tqi_H_L_B_sample_4_rmsd.json b/8tqi_H_L_B_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..414f845638828103debce751275ee276fe57350e --- /dev/null +++ b/8tqi_H_L_B_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tqi_H_L_B_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.1180719137191772, + "cdr": 1.5205211639404297, + "framework": 0.9374075531959534, + "cdr_fw_aligned": 1.7273660898208618 + }, + "num_pred_atoms": 3240, + "num_gt_atoms": 1710, + "num_aligned_atoms": 1635, + "alignment_coverage": { + "pred_coverage": 0.5046296296296297, + "gt_coverage": 0.956140350877193, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.2300803661346436, + "cdr": 2.209050416946411, + "framework": 0.8719189167022705, + "cdr_fw_aligned": 2.366239070892334, + "cdr1": 0.9220448732376099, + "cdr2": 0.405998557806015, + "cdr3": 2.7713558673858643, + "cdr1_fw_aligned": 1.0514014959335327, + "cdr2_fw_aligned": 0.7895770072937012, + "cdr3_fw_aligned": 3.3872177600860596, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.006063461303711, + "cdr": 0.8319919109344482, + "framework": 1.0028961896896362, + "cdr_fw_aligned": 1.0884931087493896, + "cdr1": 0.9989556670188904, + "cdr2": 0.4455024302005768, + "cdr3": 0.49071547389030457, + "cdr1_fw_aligned": 1.2877739667892456, + "cdr2_fw_aligned": 0.6436339616775513, + "cdr3_fw_aligned": 1.0298221111297607, + "num_residues": 111, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1613, + "num_gt_atoms": 867, + "num_aligned_atoms": 830 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1627, + "num_gt_atoms": 843, + "num_aligned_atoms": 805 + } +} \ No newline at end of file diff --git a/8tr3_H_L_A_sample_0_rmsd.json b/8tr3_H_L_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..6e35544498f67ea7144e624b888c650d0886e1e3 --- /dev/null +++ b/8tr3_H_L_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tr3_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.9217967987060547, + "cdr": 2.422215461730957, + "framework": 1.6741013526916504, + "cdr_fw_aligned": 2.704010486602783 + }, + "num_pred_atoms": 1716, + "num_gt_atoms": 1789, + "num_aligned_atoms": 1688, + "alignment_coverage": { + "pred_coverage": 0.9836829836829837, + "gt_coverage": 0.9435438792621577, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.9426897764205933, + "cdr": 3.2070813179016113, + "framework": 1.4511815309524536, + "cdr_fw_aligned": 3.397940158843994, + "cdr1": 0.88551926612854, + "cdr2": 0.8157105445861816, + "cdr3": 3.0024120807647705, + "cdr1_fw_aligned": 1.1590940952301025, + "cdr2_fw_aligned": 0.9467107057571411, + "cdr3_fw_aligned": 4.4890947341918945, + "num_residues": 124, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 1.9009038209915161, + "cdr": 1.6373496055603027, + "framework": 1.8970211744308472, + "cdr_fw_aligned": 2.0100808143615723, + "cdr1": 0.8040002584457397, + "cdr2": 1.7649812698364258, + "cdr3": 1.113144874572754, + "cdr1_fw_aligned": 1.1852835416793823, + "cdr2_fw_aligned": 3.5867369174957275, + "cdr3_fw_aligned": 1.3321409225463867, + "num_residues": 108, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 917, + "num_gt_atoms": 964, + "num_aligned_atoms": 908 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 799, + "num_gt_atoms": 825, + "num_aligned_atoms": 780 + } +} \ No newline at end of file diff --git a/8tr3_H_L_A_sample_1_rmsd.json b/8tr3_H_L_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..1f7a4e21a36557953ed9222e039d72bacc145f1b --- /dev/null +++ b/8tr3_H_L_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tr3_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.9538777470588684, + "cdr": 2.5168102979660034, + "framework": 1.6468995809555054, + "cdr_fw_aligned": 2.872778594493866 + }, + "num_pred_atoms": 1716, + "num_gt_atoms": 1789, + "num_aligned_atoms": 1688, + "alignment_coverage": { + "pred_coverage": 0.9836829836829837, + "gt_coverage": 0.9435438792621577, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.02609920501709, + "cdr": 3.419711112976074, + "framework": 1.4093724489212036, + "cdr_fw_aligned": 3.7861990928649902, + "cdr1": 0.8666684031486511, + "cdr2": 0.6998152136802673, + "cdr3": 3.085073709487915, + "cdr1_fw_aligned": 1.062315583229065, + "cdr2_fw_aligned": 0.8865329623222351, + "cdr3_fw_aligned": 5.039002895355225, + "num_residues": 124, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 1.881656289100647, + "cdr": 1.6139094829559326, + "framework": 1.8844267129898071, + "cdr_fw_aligned": 1.9593580961227417, + "cdr1": 0.6852121949195862, + "cdr2": 1.866552472114563, + "cdr3": 1.1266366243362427, + "cdr1_fw_aligned": 1.0534989833831787, + "cdr2_fw_aligned": 3.5133347511291504, + "cdr3_fw_aligned": 1.3613629341125488, + "num_residues": 108, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 917, + "num_gt_atoms": 964, + "num_aligned_atoms": 908 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 799, + "num_gt_atoms": 825, + "num_aligned_atoms": 780 + } +} \ No newline at end of file diff --git a/8tr3_H_L_A_sample_4_rmsd_backbone.json b/8tr3_H_L_A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..5e703ecf4f01c58735676626b0f37baf980b3c50 --- /dev/null +++ b/8tr3_H_L_A_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tr3_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.5593152046203613, + "cdr": 2.440689206123352, + "framework": 0.8444150984287262, + "cdr_fw_aligned": 2.861243963241577 + }, + "num_pred_atoms": 932, + "num_gt_atoms": 928, + "num_aligned_atoms": 928, + "alignment_coverage": { + "pred_coverage": 0.9957081545064378, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.8397048711776733, + "cdr": 3.4091572761535645, + "framework": 0.6408382058143616, + "cdr_fw_aligned": 3.854820728302002, + "cdr1": 0.4262769818305969, + "cdr2": 0.3656632602214813, + "cdr3": 2.559936761856079, + "cdr1_fw_aligned": 0.7202323079109192, + "cdr2_fw_aligned": 0.8122840523719788, + "cdr3_fw_aligned": 5.218434810638428, + "num_residues": 124, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 1.2789255380630493, + "cdr": 1.4722211360931396, + "framework": 1.0479919910430908, + "cdr_fw_aligned": 1.8676671981811523, + "cdr1": 0.3542710244655609, + "cdr2": 1.281012773513794, + "cdr3": 0.8350175619125366, + "cdr1_fw_aligned": 0.745759129524231, + "cdr2_fw_aligned": 3.3495354652404785, + "cdr3_fw_aligned": 1.1408650875091553, + "num_residues": 108, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 496, + "num_gt_atoms": 496, + "num_aligned_atoms": 496 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 436, + "num_gt_atoms": 432, + "num_aligned_atoms": 432 + } +} \ No newline at end of file diff --git a/8tui_H_L_A_sample_4_rmsd_backbone.json b/8tui_H_L_A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..fcb0fd4fdd07a48c3d5724b3e31be24f2840f046 --- /dev/null +++ b/8tui_H_L_A_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tui_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.2249337434768677, + "cdr": 2.87528720498085, + "framework": 1.7045534253120422, + "cdr_fw_aligned": 4.865937113761902 + }, + "num_pred_atoms": 1916, + "num_gt_atoms": 1748, + "num_aligned_atoms": 1748, + "alignment_coverage": { + "pred_coverage": 0.9123173277661796, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.9212324619293213, + "cdr": 4.898763656616211, + "framework": 2.0488476753234863, + "cdr_fw_aligned": 6.8582892417907715, + "cdr1": 1.6838715076446533, + "cdr2": 0.8661348223686218, + "cdr3": 3.0485622882843018, + "cdr1_fw_aligned": 3.6224751472473145, + "cdr2_fw_aligned": 3.1764204502105713, + "cdr3_fw_aligned": 8.93460464477539, + "num_residues": 225, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 1.528635025024414, + "cdr": 0.8518107533454895, + "framework": 1.3602591753005981, + "cdr_fw_aligned": 2.8735849857330322, + "cdr1": 0.5731669068336487, + "cdr2": 0.21920427680015564, + "cdr3": 1.0126192569732666, + "cdr1_fw_aligned": 2.7177023887634277, + "cdr2_fw_aligned": 1.8809657096862793, + "cdr3_fw_aligned": 3.604644536972046, + "num_residues": 212, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1060, + "num_gt_atoms": 900, + "num_aligned_atoms": 900 + }, + "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/8tv1_D_E_C_sample_4_rmsd.json b/8tv1_D_E_C_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..90647e93cc020927d12a6e2facd122217ab53219 --- /dev/null +++ b/8tv1_D_E_C_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tv1_D_E_C_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.9251406788825989, + "cdr": 3.7927242517471313, + "framework": 0.9764344096183777, + "cdr_fw_aligned": 4.741964042186737 + }, + "num_pred_atoms": 3297, + "num_gt_atoms": 3277, + "num_aligned_atoms": 3161, + "alignment_coverage": { + "pred_coverage": 0.9587503791325447, + "gt_coverage": 0.9646017699115044, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 2.8369274139404297, + "cdr": 6.239993095397949, + "framework": 0.9995235204696655, + "cdr_fw_aligned": 7.993812084197998, + "cdr1": 0.6787325739860535, + "cdr2": 0.41923987865448, + "cdr3": 6.466471195220947, + "cdr1_fw_aligned": 0.715002179145813, + "cdr2_fw_aligned": 1.5377569198608398, + "cdr3_fw_aligned": 10.168972969055176, + "num_residues": 230, + "num_cdr_residues": 33 + }, + "light_chain": { + "chain_id": "E", + "total": 1.013353943824768, + "cdr": 1.3454554080963135, + "framework": 0.9533452987670898, + "cdr_fw_aligned": 1.490116000175476, + "cdr1": 1.4391710758209229, + "cdr2": 0.2559061050415039, + "cdr3": 1.2933179140090942, + "cdr1_fw_aligned": 1.6594395637512207, + "cdr2_fw_aligned": 0.5338274836540222, + "cdr3_fw_aligned": 1.7421661615371704, + "num_residues": 210, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1720, + "num_gt_atoms": 1707, + "num_aligned_atoms": 1631 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1577, + "num_gt_atoms": 1570, + "num_aligned_atoms": 1530 + } +} \ No newline at end of file diff --git a/8tvd_H_L_E_sample_0_rmsd.json b/8tvd_H_L_E_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..1c7a4fc7928b6518051a888443b975558d863822 --- /dev/null +++ b/8tvd_H_L_E_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tvd_H_L_E_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.1286807656288147, + "cdr": 1.4705003499984741, + "framework": 1.0279287695884705, + "cdr_fw_aligned": 1.8277965784072876 + }, + "num_pred_atoms": 3227, + "num_gt_atoms": 3240, + "num_aligned_atoms": 3158, + "alignment_coverage": { + "pred_coverage": 0.9786179113727921, + "gt_coverage": 0.9746913580246913, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.2365037202835083, + "cdr": 1.5747190713882446, + "framework": 1.099730134010315, + "cdr_fw_aligned": 2.1806297302246094, + "cdr1": 0.9329668879508972, + "cdr2": 1.5942425727844238, + "cdr3": 1.5703221559524536, + "cdr1_fw_aligned": 1.5214256048202515, + "cdr2_fw_aligned": 1.9148390293121338, + "cdr3_fw_aligned": 2.5883190631866455, + "num_residues": 213, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 1.020857810974121, + "cdr": 1.3662816286087036, + "framework": 0.956127405166626, + "cdr_fw_aligned": 1.4749634265899658, + "cdr1": 1.3583873510360718, + "cdr2": 0.48457953333854675, + "cdr3": 1.2563055753707886, + "cdr1_fw_aligned": 1.6445388793945312, + "cdr2_fw_aligned": 0.8727011680603027, + "cdr3_fw_aligned": 1.567421555519104, + "num_residues": 211, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1635, + "num_gt_atoms": 1632, + "num_aligned_atoms": 1581 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1592, + "num_gt_atoms": 1608, + "num_aligned_atoms": 1577 + } +} \ No newline at end of file diff --git a/8tvd_H_L_E_sample_1_rmsd.json b/8tvd_H_L_E_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..2e80bba4fdfc23ed6b9621b57b1f6ba7f82e596a --- /dev/null +++ b/8tvd_H_L_E_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tvd_H_L_E_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.5314520597457886, + "cdr": 1.5431591868400574, + "framework": 2.388329267501831, + "cdr_fw_aligned": 3.8598580360412598 + }, + "num_pred_atoms": 3227, + "num_gt_atoms": 3240, + "num_aligned_atoms": 3158, + "alignment_coverage": { + "pred_coverage": 0.9786179113727921, + "gt_coverage": 0.9746913580246913, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.8864264488220215, + "cdr": 1.7272101640701294, + "framework": 2.7686991691589355, + "cdr_fw_aligned": 3.923734664916992, + "cdr1": 0.951251208782196, + "cdr2": 1.601845383644104, + "cdr3": 1.6515752077102661, + "cdr1_fw_aligned": 4.954370021820068, + "cdr2_fw_aligned": 4.6224284172058105, + "cdr3_fw_aligned": 2.6671931743621826, + "num_residues": 213, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 2.1764776706695557, + "cdr": 1.3591082096099854, + "framework": 2.0079593658447266, + "cdr_fw_aligned": 3.7959814071655273, + "cdr1": 1.4946410655975342, + "cdr2": 0.48277148604393005, + "cdr3": 1.2790411710739136, + "cdr1_fw_aligned": 4.276991367340088, + "cdr2_fw_aligned": 3.101409435272217, + "cdr3_fw_aligned": 3.634212017059326, + "num_residues": 211, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1635, + "num_gt_atoms": 1632, + "num_aligned_atoms": 1581 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1592, + "num_gt_atoms": 1608, + "num_aligned_atoms": 1577 + } +} \ No newline at end of file diff --git a/8tvd_H_L_E_sample_2_rmsd.json b/8tvd_H_L_E_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..535d383f4cb1c6e152cd0dedab0fab2d6a2472b2 --- /dev/null +++ b/8tvd_H_L_E_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tvd_H_L_E_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.6341140866279602, + "cdr": 2.8407407999038696, + "framework": 1.1388693749904633, + "cdr_fw_aligned": 3.8125482201576233 + }, + "num_pred_atoms": 3227, + "num_gt_atoms": 3240, + "num_aligned_atoms": 3158, + "alignment_coverage": { + "pred_coverage": 0.9786179113727921, + "gt_coverage": 0.9746913580246913, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.1673107147216797, + "cdr": 4.070298194885254, + "framework": 1.3189491033554077, + "cdr_fw_aligned": 5.677856922149658, + "cdr1": 0.9454023241996765, + "cdr2": 1.5854560136795044, + "cdr3": 4.314876079559326, + "cdr1_fw_aligned": 1.686808705329895, + "cdr2_fw_aligned": 1.8437083959579468, + "cdr3_fw_aligned": 7.994492530822754, + "num_residues": 213, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 1.1009174585342407, + "cdr": 1.6111834049224854, + "framework": 0.9587896466255188, + "cdr_fw_aligned": 1.9472395181655884, + "cdr1": 1.238331913948059, + "cdr2": 0.4471519887447357, + "cdr3": 1.9052903652191162, + "cdr1_fw_aligned": 1.8597170114517212, + "cdr2_fw_aligned": 1.1901005506515503, + "cdr3_fw_aligned": 2.3502919673919678, + "num_residues": 211, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1635, + "num_gt_atoms": 1632, + "num_aligned_atoms": 1581 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1592, + "num_gt_atoms": 1608, + "num_aligned_atoms": 1577 + } +} \ No newline at end of file diff --git a/8tvd_H_L_E_sample_3_rmsd.json b/8tvd_H_L_E_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..ae58e4c5b49a07a75b41f47cbd89534038b6de64 --- /dev/null +++ b/8tvd_H_L_E_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tvd_H_L_E_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.888512372970581, + "cdr": 1.774461567401886, + "framework": 1.7706418633460999, + "cdr_fw_aligned": 2.8868595361709595 + }, + "num_pred_atoms": 3227, + "num_gt_atoms": 3240, + "num_aligned_atoms": 3158, + "alignment_coverage": { + "pred_coverage": 0.9786179113727921, + "gt_coverage": 0.9746913580246913, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.170980453491211, + "cdr": 2.2508883476257324, + "framework": 2.0245096683502197, + "cdr_fw_aligned": 3.2704179286956787, + "cdr1": 1.0304579734802246, + "cdr2": 1.6370688676834106, + "cdr3": 2.027280807495117, + "cdr1_fw_aligned": 3.6785244941711426, + "cdr2_fw_aligned": 3.413365125656128, + "cdr3_fw_aligned": 2.9323740005493164, + "num_residues": 213, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 1.6060442924499512, + "cdr": 1.2980347871780396, + "framework": 1.51677405834198, + "cdr_fw_aligned": 2.5033011436462402, + "cdr1": 1.224581241607666, + "cdr2": 0.5232240557670593, + "cdr3": 1.2875169515609741, + "cdr1_fw_aligned": 2.8478596210479736, + "cdr2_fw_aligned": 2.1109890937805176, + "cdr3_fw_aligned": 2.3290059566497803, + "num_residues": 211, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1635, + "num_gt_atoms": 1632, + "num_aligned_atoms": 1581 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1592, + "num_gt_atoms": 1608, + "num_aligned_atoms": 1577 + } +} \ No newline at end of file diff --git a/8tvd_H_L_E_sample_4_rmsd_backbone.json b/8tvd_H_L_E_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e4e4ce1aed33f3417075e53ef32e1f4231ffeb27 --- /dev/null +++ b/8tvd_H_L_E_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tvd_H_L_E_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.2491243481636047, + "cdr": 0.9656092524528503, + "framework": 1.165216326713562, + "cdr_fw_aligned": 1.8493337631225586 + }, + "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": 1.7355883121490479, + "cdr": 1.2910228967666626, + "framework": 1.5971437692642212, + "cdr_fw_aligned": 2.625070571899414, + "cdr1": 0.3617366850376129, + "cdr2": 0.9975062608718872, + "cdr3": 0.8382018804550171, + "cdr1_fw_aligned": 2.698023557662964, + "cdr2_fw_aligned": 2.6188173294067383, + "cdr3_fw_aligned": 2.5847465991973877, + "num_residues": 213, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 0.7626603841781616, + "cdr": 0.6401956081390381, + "framework": 0.7332888841629028, + "cdr_fw_aligned": 1.0735969543457031, + "cdr1": 0.7255284190177917, + "cdr2": 0.4063928723335266, + "cdr3": 0.4108334183692932, + "cdr1_fw_aligned": 1.019739031791687, + "cdr2_fw_aligned": 1.1269762516021729, + "cdr3_fw_aligned": 1.0950239896774292, + "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/8tx3_H_L_CD_sample_2_rmsd.json b/8tx3_H_L_CD_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..e1101b5e7aa6858c5fa9e996a287af85d5519327 --- /dev/null +++ b/8tx3_H_L_CD_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tx3_H_L_CD_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.123631238937378, + "cdr": 0.9108937978744507, + "framework": 1.1600545048713684, + "cdr_fw_aligned": 0.9693075716495514 + }, + "num_pred_atoms": 3327, + "num_gt_atoms": 1749, + "num_aligned_atoms": 1654, + "alignment_coverage": { + "pred_coverage": 0.49714457469191464, + "gt_coverage": 0.9456832475700401, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.2023171186447144, + "cdr": 0.99992436170578, + "framework": 1.2329094409942627, + "cdr_fw_aligned": 1.0441045761108398, + "cdr1": 0.7664523124694824, + "cdr2": 0.3524673283100128, + "cdr3": 1.1165672540664673, + "cdr1_fw_aligned": 0.8772203922271729, + "cdr2_fw_aligned": 0.4965105950832367, + "cdr3_fw_aligned": 1.3255366086959839, + "num_residues": 119, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 1.0449453592300415, + "cdr": 0.8218632340431213, + "framework": 1.0871995687484741, + "cdr_fw_aligned": 0.8945105671882629, + "cdr1": 0.7733178734779358, + "cdr2": 0.46261605620384216, + "cdr3": 0.7677325010299683, + "cdr1_fw_aligned": 0.8782625794410706, + "cdr2_fw_aligned": 0.8138058185577393, + "cdr3_fw_aligned": 0.9657110571861267, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1709, + "num_gt_atoms": 933, + "num_aligned_atoms": 884 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1618, + "num_gt_atoms": 816, + "num_aligned_atoms": 770 + } +} \ No newline at end of file diff --git a/8tx3_H_L_CD_sample_2_rmsd_backbone.json b/8tx3_H_L_CD_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..124dda89eb2f417950bdb69f4c51a0d072063003 --- /dev/null +++ b/8tx3_H_L_CD_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tx3_H_L_CD_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 0.7022916972637177, + "cdr": 0.6639991700649261, + "framework": 0.6950928866863251, + "cdr_fw_aligned": 0.7430192828178406 + }, + "num_pred_atoms": 1776, + "num_gt_atoms": 904, + "num_aligned_atoms": 904, + "alignment_coverage": { + "pred_coverage": 0.509009009009009, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 0.7230048775672913, + "cdr": 0.6705024838447571, + "framework": 0.7237734794616699, + "cdr_fw_aligned": 0.7363200783729553, + "cdr1": 0.19181331992149353, + "cdr2": 0.2817326486110687, + "cdr3": 0.7431931495666504, + "cdr1_fw_aligned": 0.5390450954437256, + "cdr2_fw_aligned": 0.4981108605861664, + "cdr3_fw_aligned": 0.9458953142166138, + "num_residues": 119, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 0.681578516960144, + "cdr": 0.6574958562850952, + "framework": 0.6664122939109802, + "cdr_fw_aligned": 0.7497184872627258, + "cdr1": 0.6202604174613953, + "cdr2": 0.36175939440727234, + "cdr3": 0.4703003466129303, + "cdr1_fw_aligned": 0.7402821779251099, + "cdr2_fw_aligned": 0.8008103966712952, + "cdr3_fw_aligned": 0.7194588780403137, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 920, + "num_gt_atoms": 476, + "num_aligned_atoms": 476 + }, + "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/8tx3_H_L_CD_sample_3_rmsd.json b/8tx3_H_L_CD_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..a12bb11c4290385978594568960a76c3db5e51ef --- /dev/null +++ b/8tx3_H_L_CD_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tx3_H_L_CD_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.0530148148536682, + "cdr": 0.9811992049217224, + "framework": 1.052107572555542, + "cdr_fw_aligned": 1.1000118255615234 + }, + "num_pred_atoms": 3327, + "num_gt_atoms": 1749, + "num_aligned_atoms": 1654, + "alignment_coverage": { + "pred_coverage": 0.49714457469191464, + "gt_coverage": 0.9456832475700401, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.0646812915802002, + "cdr": 1.1026889085769653, + "framework": 1.0375046730041504, + "cdr_fw_aligned": 1.217299461364746, + "cdr1": 0.770499050617218, + "cdr2": 0.36739256978034973, + "cdr3": 1.1355576515197754, + "cdr1_fw_aligned": 0.84551602602005, + "cdr2_fw_aligned": 0.6389836668968201, + "cdr3_fw_aligned": 1.5985651016235352, + "num_residues": 119, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 1.0413483381271362, + "cdr": 0.8597095012664795, + "framework": 1.0667104721069336, + "cdr_fw_aligned": 0.9827241897583008, + "cdr1": 0.8103306293487549, + "cdr2": 0.5848702192306519, + "cdr3": 0.760625958442688, + "cdr1_fw_aligned": 0.9536193013191223, + "cdr2_fw_aligned": 0.9553307890892029, + "cdr3_fw_aligned": 1.0369000434875488, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1709, + "num_gt_atoms": 933, + "num_aligned_atoms": 884 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1618, + "num_gt_atoms": 816, + "num_aligned_atoms": 770 + } +} \ No newline at end of file diff --git a/8txm_H_L_AB_sample_2_rmsd.json b/8txm_H_L_AB_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..f5d3508548d6c37fe94e05933057ce90d164ced8 --- /dev/null +++ b/8txm_H_L_AB_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8txm_H_L_AB_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.5441452264785767, + "cdr": 2.263620615005493, + "framework": 1.3818992972373962, + "cdr_fw_aligned": 2.5959171056747437 + }, + "num_pred_atoms": 3256, + "num_gt_atoms": 3306, + "num_aligned_atoms": 3229, + "alignment_coverage": { + "pred_coverage": 0.9917076167076168, + "gt_coverage": 0.9767090139140956, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.9142084121704102, + "cdr": 3.5178494453430176, + "framework": 1.6136252880096436, + "cdr_fw_aligned": 3.756974697113037, + "cdr1": 3.597365379333496, + "cdr2": 0.4343540072441101, + "cdr3": 2.9582290649414062, + "cdr1_fw_aligned": 4.980776786804199, + "cdr2_fw_aligned": 2.065967082977295, + "cdr3_fw_aligned": 3.571824073791504, + "num_residues": 226, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 1.1740820407867432, + "cdr": 1.0093917846679688, + "framework": 1.150173306465149, + "cdr_fw_aligned": 1.4348595142364502, + "cdr1": 0.9915868043899536, + "cdr2": 0.39824897050857544, + "cdr3": 1.1657825708389282, + "cdr1_fw_aligned": 1.4491682052612305, + "cdr2_fw_aligned": 0.9438669681549072, + "cdr3_fw_aligned": 1.6451536417007446, + "num_residues": 214, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1640, + "num_gt_atoms": 1664, + "num_aligned_atoms": 1623 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1616, + "num_gt_atoms": 1642, + "num_aligned_atoms": 1606 + } +} \ No newline at end of file diff --git a/8txm_H_L_AB_sample_3_rmsd.json b/8txm_H_L_AB_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..bb92c91205850b1da8abfdb2c90a012381091fec --- /dev/null +++ b/8txm_H_L_AB_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8txm_H_L_AB_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.9016581773757935, + "cdr": 2.3253907561302185, + "framework": 2.711197018623352, + "cdr_fw_aligned": 4.549246072769165 + }, + "num_pred_atoms": 3256, + "num_gt_atoms": 3306, + "num_aligned_atoms": 3229, + "alignment_coverage": { + "pred_coverage": 0.9917076167076168, + "gt_coverage": 0.9767090139140956, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.181924819946289, + "cdr": 3.5734448432922363, + "framework": 2.9998137950897217, + "cdr_fw_aligned": 4.710627555847168, + "cdr1": 3.4604196548461914, + "cdr2": 0.49123507738113403, + "cdr3": 3.027886152267456, + "cdr1_fw_aligned": 5.795534133911133, + "cdr2_fw_aligned": 5.673791885375977, + "cdr3_fw_aligned": 3.380312919616699, + "num_residues": 226, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 2.621391534805298, + "cdr": 1.0773366689682007, + "framework": 2.4225802421569824, + "cdr_fw_aligned": 4.387864589691162, + "cdr1": 1.1324063539505005, + "cdr2": 0.33697986602783203, + "cdr3": 1.111554741859436, + "cdr1_fw_aligned": 4.794759750366211, + "cdr2_fw_aligned": 3.3009932041168213, + "cdr3_fw_aligned": 4.447568893432617, + "num_residues": 214, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1640, + "num_gt_atoms": 1664, + "num_aligned_atoms": 1623 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1616, + "num_gt_atoms": 1642, + "num_aligned_atoms": 1606 + } +} \ No newline at end of file diff --git a/8txt_H_L_EF_sample_0_rmsd.json b/8txt_H_L_EF_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..9844e99aeeb3f07ae1e0e4dbd41fd90527efd217 --- /dev/null +++ b/8txt_H_L_EF_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8txt_H_L_EF_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.5774964094161987, + "cdr": 2.3037635684013367, + "framework": 1.413096010684967, + "cdr_fw_aligned": 2.651833236217499 + }, + "num_pred_atoms": 3248, + "num_gt_atoms": 3277, + "num_aligned_atoms": 3200, + "alignment_coverage": { + "pred_coverage": 0.9852216748768473, + "gt_coverage": 0.9765028989929814, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.0642969608306885, + "cdr": 3.645503282546997, + "framework": 1.769608736038208, + "cdr_fw_aligned": 3.8659520149230957, + "cdr1": 3.1715610027313232, + "cdr2": 0.2853173613548279, + "cdr3": 2.9364824295043945, + "cdr1_fw_aligned": 5.356112957000732, + "cdr2_fw_aligned": 2.382897138595581, + "cdr3_fw_aligned": 3.4149959087371826, + "num_residues": 223, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 1.090695858001709, + "cdr": 0.9620238542556763, + "framework": 1.056583285331726, + "cdr_fw_aligned": 1.4377144575119019, + "cdr1": 1.0073063373565674, + "cdr2": 0.45903530716896057, + "cdr3": 1.0581868886947632, + "cdr1_fw_aligned": 1.4325556755065918, + "cdr2_fw_aligned": 0.9136787056922913, + "cdr3_fw_aligned": 1.67931067943573, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1634, + "num_gt_atoms": 1643, + "num_aligned_atoms": 1602 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1614, + "num_gt_atoms": 1634, + "num_aligned_atoms": 1598 + } +} \ No newline at end of file diff --git a/8txt_H_L_EF_sample_2_rmsd.json b/8txt_H_L_EF_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..932d50d9046cd5d259fec47606c6d8ac98592456 --- /dev/null +++ b/8txt_H_L_EF_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8txt_H_L_EF_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 4.827066898345947, + "cdr": 2.1452536284923553, + "framework": 4.526092529296875, + "cdr_fw_aligned": 7.6636130809783936 + }, + "num_pred_atoms": 3248, + "num_gt_atoms": 3277, + "num_aligned_atoms": 3200, + "alignment_coverage": { + "pred_coverage": 0.9852216748768473, + "gt_coverage": 0.9765028989929814, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 5.057066440582275, + "cdr": 3.2940049171447754, + "framework": 4.841738224029541, + "cdr_fw_aligned": 7.274450778961182, + "cdr1": 3.366293430328369, + "cdr2": 0.302338182926178, + "cdr3": 2.315615653991699, + "cdr1_fw_aligned": 8.920893669128418, + "cdr2_fw_aligned": 9.080901145935059, + "cdr3_fw_aligned": 4.994360446929932, + "num_residues": 223, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 4.597067356109619, + "cdr": 0.9965023398399353, + "framework": 4.210446834564209, + "cdr_fw_aligned": 8.052775382995605, + "cdr1": 1.040708303451538, + "cdr2": 0.4943315386772156, + "cdr3": 1.0941730737686157, + "cdr1_fw_aligned": 8.88851547241211, + "cdr2_fw_aligned": 6.109292030334473, + "cdr3_fw_aligned": 8.023329734802246, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1634, + "num_gt_atoms": 1643, + "num_aligned_atoms": 1602 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1614, + "num_gt_atoms": 1634, + "num_aligned_atoms": 1598 + } +} \ No newline at end of file diff --git a/8txt_H_L_EF_sample_3_rmsd.json b/8txt_H_L_EF_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..74cb9e3922b4b9aa7c8de50f581b585e08e2806d --- /dev/null +++ b/8txt_H_L_EF_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8txt_H_L_EF_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.3078024983406067, + "cdr": 2.4945583939552307, + "framework": 2.0934597849845886, + "cdr_fw_aligned": 3.897634983062744 + }, + "num_pred_atoms": 3248, + "num_gt_atoms": 3277, + "num_aligned_atoms": 3200, + "alignment_coverage": { + "pred_coverage": 0.9852216748768473, + "gt_coverage": 0.9765028989929814, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.920403003692627, + "cdr": 3.9734585285186768, + "framework": 2.592641830444336, + "cdr_fw_aligned": 5.0893330574035645, + "cdr1": 3.4239065647125244, + "cdr2": 0.3431771397590637, + "cdr3": 3.3298089504241943, + "cdr1_fw_aligned": 5.991405487060547, + "cdr2_fw_aligned": 4.994647026062012, + "cdr3_fw_aligned": 4.5698065757751465, + "num_residues": 223, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 1.6952019929885864, + "cdr": 1.0156582593917847, + "framework": 1.5942777395248413, + "cdr_fw_aligned": 2.705936908721924, + "cdr1": 1.0123610496520996, + "cdr2": 0.4677378237247467, + "cdr3": 1.1875193119049072, + "cdr1_fw_aligned": 2.8049988746643066, + "cdr2_fw_aligned": 1.9336962699890137, + "cdr3_fw_aligned": 2.9679629802703857, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1634, + "num_gt_atoms": 1643, + "num_aligned_atoms": 1602 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1614, + "num_gt_atoms": 1634, + "num_aligned_atoms": 1598 + } +} \ No newline at end of file diff --git a/8ty1_C_B_A_sample_0_rmsd.json b/8ty1_C_B_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..2cd725299c1f1038a8edc181fe017a98542937c1 --- /dev/null +++ b/8ty1_C_B_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ty1_C_B_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 3.007432460784912, + "cdr": 4.30250608921051, + "framework": 2.376202702522278, + "cdr_fw_aligned": 4.8562939167022705 + }, + "num_pred_atoms": 3362, + "num_gt_atoms": 3353, + "num_aligned_atoms": 3245, + "alignment_coverage": { + "pred_coverage": 0.9651992861392028, + "gt_coverage": 0.9677900387712496, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 3.2857866287231445, + "cdr": 6.568850994110107, + "framework": 1.99192214012146, + "cdr_fw_aligned": 7.17418098449707, + "cdr1": 4.665001392364502, + "cdr2": 0.613500714302063, + "cdr3": 4.515830993652344, + "cdr1_fw_aligned": 6.433618068695068, + "cdr2_fw_aligned": 1.861152172088623, + "cdr3_fw_aligned": 8.635653495788574, + "num_residues": 235, + "num_cdr_residues": 41 + }, + "light_chain": { + "chain_id": "B", + "total": 2.7290782928466797, + "cdr": 2.036161184310913, + "framework": 2.7604832649230957, + "cdr_fw_aligned": 2.5384068489074707, + "cdr1": 1.9073160886764526, + "cdr2": 0.5944903492927551, + "cdr3": 2.0954749584198, + "cdr1_fw_aligned": 2.4622464179992676, + "cdr2_fw_aligned": 2.310842514038086, + "cdr3_fw_aligned": 2.752429485321045, + "num_residues": 204, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1728, + "num_gt_atoms": 1783, + "num_aligned_atoms": 1711 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1634, + "num_gt_atoms": 1570, + "num_aligned_atoms": 1534 + } +} \ No newline at end of file diff --git a/8ty1_C_B_A_sample_1_rmsd.json b/8ty1_C_B_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..498d0a2ee4f5b3e58657c5f1643bda72f1922e8c --- /dev/null +++ b/8ty1_C_B_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ty1_C_B_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 3.161339282989502, + "cdr": 4.293849468231201, + "framework": 2.3731870651245117, + "cdr_fw_aligned": 5.593019008636475 + }, + "num_pred_atoms": 3362, + "num_gt_atoms": 3353, + "num_aligned_atoms": 3245, + "alignment_coverage": { + "pred_coverage": 0.9651992861392028, + "gt_coverage": 0.9677900387712496, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 3.637589931488037, + "cdr": 6.507503986358643, + "framework": 2.0480525493621826, + "cdr_fw_aligned": 8.470020294189453, + "cdr1": 5.245365619659424, + "cdr2": 0.5689211487770081, + "cdr3": 4.779381275177002, + "cdr1_fw_aligned": 8.414743423461914, + "cdr2_fw_aligned": 2.091466188430786, + "cdr3_fw_aligned": 9.608516693115234, + "num_residues": 235, + "num_cdr_residues": 41 + }, + "light_chain": { + "chain_id": "B", + "total": 2.685088634490967, + "cdr": 2.0801949501037598, + "framework": 2.698321580886841, + "cdr_fw_aligned": 2.716017723083496, + "cdr1": 1.9954270124435425, + "cdr2": 0.6675092577934265, + "cdr3": 1.897823452949524, + "cdr1_fw_aligned": 2.911064624786377, + "cdr2_fw_aligned": 1.8374555110931396, + "cdr3_fw_aligned": 2.893653631210327, + "num_residues": 204, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1728, + "num_gt_atoms": 1783, + "num_aligned_atoms": 1711 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1634, + "num_gt_atoms": 1570, + "num_aligned_atoms": 1534 + } +} \ No newline at end of file diff --git a/8ty1_C_B_A_sample_2_rmsd_backbone.json b/8ty1_C_B_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..228786c7da31d3537a7a858fc639ecc5bbb12f96 --- /dev/null +++ b/8ty1_C_B_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8ty1_C_B_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.830031156539917, + "cdr": 3.9421916007995605, + "framework": 1.810729205608368, + "cdr_fw_aligned": 5.3996440172195435 + }, + "num_pred_atoms": 1804, + "num_gt_atoms": 1756, + "num_aligned_atoms": 1756, + "alignment_coverage": { + "pred_coverage": 0.9733924611973392, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 3.5360171794891357, + "cdr": 5.922237873077393, + "framework": 1.5499335527420044, + "cdr_fw_aligned": 8.177305221557617, + "cdr1": 4.397891521453857, + "cdr2": 0.3430209457874298, + "cdr3": 2.7910895347595215, + "cdr1_fw_aligned": 6.051865100860596, + "cdr2_fw_aligned": 1.6585841178894043, + "cdr3_fw_aligned": 10.80760669708252, + "num_residues": 235, + "num_cdr_residues": 41 + }, + "light_chain": { + "chain_id": "B", + "total": 2.1240451335906982, + "cdr": 1.9621453285217285, + "framework": 2.0715248584747314, + "cdr_fw_aligned": 2.6219828128814697, + "cdr1": 1.7125910520553589, + "cdr2": 0.4938545525074005, + "cdr3": 1.838844656944275, + "cdr1_fw_aligned": 3.181076765060425, + "cdr2_fw_aligned": 1.9527395963668823, + "cdr3_fw_aligned": 2.2637712955474854, + "num_residues": 204, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 940, + "num_gt_atoms": 940, + "num_aligned_atoms": 940 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 864, + "num_gt_atoms": 816, + "num_aligned_atoms": 816 + } +} \ No newline at end of file diff --git a/8tzu_D__B_sample_2_rmsd.json b/8tzu_D__B_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..c902fe2b6c3cc8365a374fa5bb07e83f51f0722d --- /dev/null +++ b/8tzu_D__B_sample_2_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8tzu_D__B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.8056038618087769, + "cdr": 3.3818368911743164, + "framework": 1.0283819437026978, + "cdr_fw_aligned": 3.571019172668457 + }, + "num_pred_atoms": 947, + "num_gt_atoms": 965, + "num_aligned_atoms": 914, + "alignment_coverage": { + "pred_coverage": 0.9651531151003168, + "gt_coverage": 0.9471502590673575, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.8056038618087769, + "cdr": 3.3818368911743164, + "framework": 1.0283819437026978, + "cdr_fw_aligned": 3.571019172668457, + "cdr1": 1.88774573802948, + "cdr2": 0.6731224656105042, + "cdr3": 4.106120586395264, + "cdr1_fw_aligned": 2.336848258972168, + "cdr2_fw_aligned": 0.849446713924408, + "cdr3_fw_aligned": 4.531768798828125, + "num_residues": 127, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 947, + "num_gt_atoms": 965, + "num_aligned_atoms": 914 + } +} \ No newline at end of file diff --git a/8tzu_D__B_sample_3_rmsd.json b/8tzu_D__B_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..a5f88ffa032e4765ad83f8c0133b57700ca84467 --- /dev/null +++ b/8tzu_D__B_sample_3_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8tzu_D__B_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.6998077630996704, + "cdr": 2.945965051651001, + "framework": 1.1243153810501099, + "cdr_fw_aligned": 3.099383592605591 + }, + "num_pred_atoms": 947, + "num_gt_atoms": 965, + "num_aligned_atoms": 914, + "alignment_coverage": { + "pred_coverage": 0.9651531151003168, + "gt_coverage": 0.9471502590673575, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.6998077630996704, + "cdr": 2.945965051651001, + "framework": 1.1243153810501099, + "cdr_fw_aligned": 3.099383592605591, + "cdr1": 1.6557586193084717, + "cdr2": 0.3738431930541992, + "cdr3": 3.4061505794525146, + "cdr1_fw_aligned": 2.214686393737793, + "cdr2_fw_aligned": 0.9537397027015686, + "cdr3_fw_aligned": 3.8712093830108643, + "num_residues": 127, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 947, + "num_gt_atoms": 965, + "num_aligned_atoms": 914 + } +} \ No newline at end of file diff --git a/8tzu_D__B_sample_4_rmsd_backbone.json b/8tzu_D__B_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..db6d1d55e0ffffc3b233ffc901b5eb5cdc73e4d1 --- /dev/null +++ b/8tzu_D__B_sample_4_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8tzu_D__B_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.5450519323349, + "cdr": 2.4656479358673096, + "framework": 0.6013557314872742, + "cdr_fw_aligned": 3.179006338119507 + }, + "num_pred_atoms": 512, + "num_gt_atoms": 508, + "num_aligned_atoms": 508, + "alignment_coverage": { + "pred_coverage": 0.9921875, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.5450519323349, + "cdr": 2.4656479358673096, + "framework": 0.6013557314872742, + "cdr_fw_aligned": 3.179006338119507, + "cdr1": 0.9918726682662964, + "cdr2": 0.35012540221214294, + "cdr3": 2.7295944690704346, + "cdr1_fw_aligned": 1.5302234888076782, + "cdr2_fw_aligned": 1.1803737878799438, + "cdr3_fw_aligned": 4.047016143798828, + "num_residues": 127, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 512, + "num_gt_atoms": 508, + "num_aligned_atoms": 508 + } +} \ No newline at end of file diff --git a/8u1c_H_L_A_sample_0_rmsd_backbone.json b/8u1c_H_L_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..d2510ae41ea1bd759b3d8a7bc5d85cae80239db0 --- /dev/null +++ b/8u1c_H_L_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8u1c_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.0831489264965057, + "cdr": 1.6772441267967224, + "framework": 0.6262556314468384, + "cdr_fw_aligned": 1.949011206626892 + }, + "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": 1.1863924264907837, + "cdr": 1.7933018207550049, + "framework": 0.665166437625885, + "cdr_fw_aligned": 2.2199666500091553, + "cdr1": 0.2723320722579956, + "cdr2": 0.7168502807617188, + "cdr3": 1.974424123764038, + "cdr1_fw_aligned": 0.4572446644306183, + "cdr2_fw_aligned": 0.8028110861778259, + "cdr3_fw_aligned": 2.831904649734497, + "num_residues": 126, + "num_cdr_residues": 32 + }, + "light_chain": { + "chain_id": "L", + "total": 0.9799054265022278, + "cdr": 1.56118643283844, + "framework": 0.5873448252677917, + "cdr_fw_aligned": 1.678055763244629, + "cdr1": 1.397369384765625, + "cdr2": 0.708738386631012, + "cdr3": 1.3818033933639526, + "cdr1_fw_aligned": 1.6336090564727783, + "cdr2_fw_aligned": 0.8008047938346863, + "cdr3_fw_aligned": 2.168760299682617, + "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/8u1c_H_L_A_sample_1_rmsd_backbone.json b/8u1c_H_L_A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..c92096a592386d1852e198885c52040c65a1cfe8 --- /dev/null +++ b/8u1c_H_L_A_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8u1c_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.0081769227981567, + "cdr": 1.601080060005188, + "framework": 0.6173421442508698, + "cdr_fw_aligned": 1.7621453404426575 + }, + "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": 1.0033072233200073, + "cdr": 1.551190972328186, + "framework": 0.6375776529312134, + "cdr_fw_aligned": 1.7932696342468262, + "cdr1": 0.2535123825073242, + "cdr2": 0.7180036902427673, + "cdr3": 1.5594489574432373, + "cdr1_fw_aligned": 0.6015855073928833, + "cdr2_fw_aligned": 0.7839663624763489, + "cdr3_fw_aligned": 2.255812406539917, + "num_residues": 126, + "num_cdr_residues": 32 + }, + "light_chain": { + "chain_id": "L", + "total": 1.0130466222763062, + "cdr": 1.65096914768219, + "framework": 0.5971066355705261, + "cdr_fw_aligned": 1.7310210466384888, + "cdr1": 1.489277958869934, + "cdr2": 0.7073610424995422, + "cdr3": 1.387497067451477, + "cdr1_fw_aligned": 1.7272868156433105, + "cdr2_fw_aligned": 0.965474009513855, + "cdr3_fw_aligned": 2.1492526531219482, + "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_backbone.json b/8u1q_H_L_A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..a88904d0e611e71a02a56315a0df1c4adbfd4abd --- /dev/null +++ b/8u1q_H_L_A_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8u1q_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 0.9681956171989441, + "cdr": 1.2503114342689514, + "framework": 0.8304208219051361, + "cdr_fw_aligned": 1.3539799451828003 + }, + "num_pred_atoms": 908, + "num_gt_atoms": 900, + "num_aligned_atoms": 900, + "alignment_coverage": { + "pred_coverage": 0.9911894273127754, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.0659914016723633, + "cdr": 1.3263919353485107, + "framework": 0.9468694925308228, + "cdr_fw_aligned": 1.479792594909668, + "cdr1": 1.5847193002700806, + "cdr2": 0.9046092629432678, + "cdr3": 0.910097599029541, + "cdr1_fw_aligned": 1.9409290552139282, + "cdr2_fw_aligned": 1.1882774829864502, + "cdr3_fw_aligned": 1.076560139656067, + "num_residues": 118, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 0.8703998327255249, + "cdr": 1.174230933189392, + "framework": 0.7139721512794495, + "cdr_fw_aligned": 1.2281672954559326, + "cdr1": 1.118501901626587, + "cdr2": 0.4019152820110321, + "cdr3": 1.2869185209274292, + "cdr1_fw_aligned": 1.2863062620162964, + "cdr2_fw_aligned": 0.6437676548957825, + "cdr3_fw_aligned": 1.4766819477081299, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 480, + "num_gt_atoms": 472, + "num_aligned_atoms": 472 + }, + "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/8u31_C_B_A_sample_0_rmsd.json b/8u31_C_B_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..d43e635c3075f4341f362fe70f29df8b541730f4 --- /dev/null +++ b/8u31_C_B_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8u31_C_B_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.7840592861175537, + "cdr": 2.088525712490082, + "framework": 2.5883090496063232, + "cdr_fw_aligned": 4.405842542648315 + }, + "num_pred_atoms": 3319, + "num_gt_atoms": 3265, + "num_aligned_atoms": 3204, + "alignment_coverage": { + "pred_coverage": 0.9653510093401627, + "gt_coverage": 0.9813169984686064, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 2.7885401248931885, + "cdr": 2.1797521114349365, + "framework": 2.5854458808898926, + "cdr_fw_aligned": 4.42684268951416, + "cdr1": 1.8134284019470215, + "cdr2": 1.5725992918014526, + "cdr3": 2.2047367095947266, + "cdr1_fw_aligned": 5.310540199279785, + "cdr2_fw_aligned": 4.502254486083984, + "cdr3_fw_aligned": 3.7665956020355225, + "num_residues": 220, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "B", + "total": 2.779578447341919, + "cdr": 1.997299313545227, + "framework": 2.591172218322754, + "cdr_fw_aligned": 4.384842395782471, + "cdr1": 0.6498304009437561, + "cdr2": 2.8837532997131348, + "cdr3": 0.6976120471954346, + "cdr1_fw_aligned": 4.820197582244873, + "cdr2_fw_aligned": 5.017411231994629, + "cdr3_fw_aligned": 3.390444755554199, + "num_residues": 216, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1685, + "num_gt_atoms": 1632, + "num_aligned_atoms": 1604 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1634, + "num_gt_atoms": 1633, + "num_aligned_atoms": 1600 + } +} \ No newline at end of file diff --git a/8u31_C_B_A_sample_1_rmsd.json b/8u31_C_B_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..74adc094d6e4931fb05aafcd5cd746085d5bc5d7 --- /dev/null +++ b/8u31_C_B_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8u31_C_B_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.8079256415367126, + "cdr": 2.5521766543388367, + "framework": 1.556381106376648, + "cdr_fw_aligned": 3.1997427940368652 + }, + "num_pred_atoms": 3319, + "num_gt_atoms": 3265, + "num_aligned_atoms": 3204, + "alignment_coverage": { + "pred_coverage": 0.9653510093401627, + "gt_coverage": 0.9813169984686064, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.8632278442382812, + "cdr": 3.183016300201416, + "framework": 1.5231913328170776, + "cdr_fw_aligned": 3.5838332176208496, + "cdr1": 1.5216758251190186, + "cdr2": 1.2542928457260132, + "cdr3": 2.884767770767212, + "cdr1_fw_aligned": 2.7858567237854004, + "cdr2_fw_aligned": 2.620059013366699, + "cdr3_fw_aligned": 4.307425498962402, + "num_residues": 220, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "B", + "total": 1.752623438835144, + "cdr": 1.9213370084762573, + "framework": 1.5895708799362183, + "cdr_fw_aligned": 2.815652370452881, + "cdr1": 0.6106651425361633, + "cdr2": 2.9003586769104004, + "cdr3": 0.5637819170951843, + "cdr1_fw_aligned": 2.691364288330078, + "cdr2_fw_aligned": 4.331420421600342, + "cdr3_fw_aligned": 1.7774471044540405, + "num_residues": 216, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1685, + "num_gt_atoms": 1632, + "num_aligned_atoms": 1604 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1634, + "num_gt_atoms": 1633, + "num_aligned_atoms": 1600 + } +} \ No newline at end of file diff --git a/8u31_C_B_A_sample_2_rmsd.json b/8u31_C_B_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..469205965ff6dc1d1fab4d1f2d0e72a4b8d342d0 --- /dev/null +++ b/8u31_C_B_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8u31_C_B_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.9033578634262085, + "cdr": 3.0411097407341003, + "framework": 1.4827812910079956, + "cdr_fw_aligned": 3.7849069833755493 + }, + "num_pred_atoms": 3319, + "num_gt_atoms": 3265, + "num_aligned_atoms": 3204, + "alignment_coverage": { + "pred_coverage": 0.9653510093401627, + "gt_coverage": 0.9813169984686064, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 2.135120391845703, + "cdr": 4.138850688934326, + "framework": 1.4563512802124023, + "cdr_fw_aligned": 4.8749847412109375, + "cdr1": 1.7016884088516235, + "cdr2": 1.16413152217865, + "cdr3": 4.017700672149658, + "cdr1_fw_aligned": 3.047572135925293, + "cdr2_fw_aligned": 2.3731510639190674, + "cdr3_fw_aligned": 6.366060733795166, + "num_residues": 220, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "B", + "total": 1.6715953350067139, + "cdr": 1.9433687925338745, + "framework": 1.5092113018035889, + "cdr_fw_aligned": 2.694829225540161, + "cdr1": 0.8117451071739197, + "cdr2": 2.8880867958068848, + "cdr3": 0.6651785373687744, + "cdr1_fw_aligned": 2.318061113357544, + "cdr2_fw_aligned": 4.399470806121826, + "cdr3_fw_aligned": 1.8030662536621094, + "num_residues": 216, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1685, + "num_gt_atoms": 1632, + "num_aligned_atoms": 1604 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1634, + "num_gt_atoms": 1633, + "num_aligned_atoms": 1600 + } +} \ No newline at end of file diff --git a/8u31_C_B_A_sample_3_rmsd.json b/8u31_C_B_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..e557c7079908dd45106ab373b66b34805ae3321f --- /dev/null +++ b/8u31_C_B_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8u31_C_B_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.558268666267395, + "cdr": 2.6186513900756836, + "framework": 2.1389883756637573, + "cdr_fw_aligned": 5.117664575576782 + }, + "num_pred_atoms": 3319, + "num_gt_atoms": 3265, + "num_aligned_atoms": 3204, + "alignment_coverage": { + "pred_coverage": 0.9653510093401627, + "gt_coverage": 0.9813169984686064, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 2.7419891357421875, + "cdr": 3.269624948501587, + "framework": 2.2816052436828613, + "cdr_fw_aligned": 5.500772476196289, + "cdr1": 1.168705701828003, + "cdr2": 2.155494451522827, + "cdr3": 3.3876240253448486, + "cdr1_fw_aligned": 3.5516138076782227, + "cdr2_fw_aligned": 3.7899014949798584, + "cdr3_fw_aligned": 6.920286655426025, + "num_residues": 220, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "B", + "total": 2.3745481967926025, + "cdr": 1.9676778316497803, + "framework": 1.9963715076446533, + "cdr_fw_aligned": 4.734556674957275, + "cdr1": 0.7808051109313965, + "cdr2": 2.9149835109710693, + "cdr3": 0.7267121076583862, + "cdr1_fw_aligned": 4.371556282043457, + "cdr2_fw_aligned": 6.432018280029297, + "cdr3_fw_aligned": 4.065929412841797, + "num_residues": 216, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1685, + "num_gt_atoms": 1632, + "num_aligned_atoms": 1604 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1634, + "num_gt_atoms": 1633, + "num_aligned_atoms": 1600 + } +} \ No newline at end of file diff --git a/8u32_C_B_A_sample_0_rmsd.json b/8u32_C_B_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..af44e5ce6f464ed671c8cb5393afb0a150a6d5fc --- /dev/null +++ b/8u32_C_B_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8u32_C_B_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 3.4513514041900635, + "cdr": 2.3610105514526367, + "framework": 3.209643244743347, + "cdr_fw_aligned": 5.567815065383911 + }, + "num_pred_atoms": 3318, + "num_gt_atoms": 3343, + "num_aligned_atoms": 3280, + "alignment_coverage": { + "pred_coverage": 0.9885473176612417, + "gt_coverage": 0.9811546515106192, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 3.467456817626953, + "cdr": 2.162735939025879, + "framework": 3.245830774307251, + "cdr_fw_aligned": 5.434296607971191, + "cdr1": 1.2451623678207397, + "cdr2": 1.5842740535736084, + "cdr3": 2.171128034591675, + "cdr1_fw_aligned": 6.681737899780273, + "cdr2_fw_aligned": 5.720584392547607, + "cdr3_fw_aligned": 4.3730902671813965, + "num_residues": 229, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "B", + "total": 3.435245990753174, + "cdr": 2.5592851638793945, + "framework": 3.1734557151794434, + "cdr_fw_aligned": 5.701333522796631, + "cdr1": 0.7356293797492981, + "cdr2": 2.5574421882629395, + "cdr3": 2.2570688724517822, + "cdr1_fw_aligned": 6.04014778137207, + "cdr2_fw_aligned": 6.3233866691589355, + "cdr3_fw_aligned": 4.901012420654297, + "num_residues": 218, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1684, + "num_gt_atoms": 1691, + "num_aligned_atoms": 1661 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1634, + "num_gt_atoms": 1652, + "num_aligned_atoms": 1619 + } +} \ No newline at end of file diff --git a/8u32_C_B_A_sample_1_rmsd.json b/8u32_C_B_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..395b1b4266acbdb3ba639c0180abccda2730f405 --- /dev/null +++ b/8u32_C_B_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8u32_C_B_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.287102460861206, + "cdr": 2.443025290966034, + "framework": 2.0563868284225464, + "cdr_fw_aligned": 3.9195934534072876 + }, + "num_pred_atoms": 3318, + "num_gt_atoms": 3343, + "num_aligned_atoms": 3280, + "alignment_coverage": { + "pred_coverage": 0.9885473176612417, + "gt_coverage": 0.9811546515106192, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 2.2189831733703613, + "cdr": 2.8923912048339844, + "framework": 1.9467332363128662, + "cdr_fw_aligned": 3.951300621032715, + "cdr1": 1.1548690795898438, + "cdr2": 1.4960911273956299, + "cdr3": 2.580209732055664, + "cdr1_fw_aligned": 3.8980050086975098, + "cdr2_fw_aligned": 3.5717146396636963, + "cdr3_fw_aligned": 4.140968322753906, + "num_residues": 229, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "B", + "total": 2.355221748352051, + "cdr": 1.9936593770980835, + "framework": 2.1660404205322266, + "cdr_fw_aligned": 3.8878862857818604, + "cdr1": 0.5316613912582397, + "cdr2": 2.5656487941741943, + "cdr3": 0.7170411348342896, + "cdr1_fw_aligned": 3.9342005252838135, + "cdr2_fw_aligned": 5.112476825714111, + "cdr3_fw_aligned": 3.004840135574341, + "num_residues": 218, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1684, + "num_gt_atoms": 1691, + "num_aligned_atoms": 1661 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1634, + "num_gt_atoms": 1652, + "num_aligned_atoms": 1619 + } +} \ No newline at end of file diff --git a/8u32_C_B_A_sample_2_rmsd.json b/8u32_C_B_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..79a6d9a78b1c9d8f759d589bd3ca7a4ecaff3b2d --- /dev/null +++ b/8u32_C_B_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8u32_C_B_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.9656631350517273, + "cdr": 2.6303294897079468, + "framework": 1.5254197120666504, + "cdr_fw_aligned": 4.247675180435181 + }, + "num_pred_atoms": 3318, + "num_gt_atoms": 3343, + "num_aligned_atoms": 3280, + "alignment_coverage": { + "pred_coverage": 0.9885473176612417, + "gt_coverage": 0.9811546515106192, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 2.059746742248535, + "cdr": 3.174757480621338, + "framework": 1.5098364353179932, + "cdr_fw_aligned": 4.779789447784424, + "cdr1": 1.3454043865203857, + "cdr2": 1.6533905267715454, + "cdr3": 3.222883701324463, + "cdr1_fw_aligned": 2.240999460220337, + "cdr2_fw_aligned": 2.50264573097229, + "cdr3_fw_aligned": 6.394913673400879, + "num_residues": 229, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "B", + "total": 1.8715795278549194, + "cdr": 2.0859014987945557, + "framework": 1.5410029888153076, + "cdr_fw_aligned": 3.7155609130859375, + "cdr1": 0.5927878618240356, + "cdr2": 2.5648181438446045, + "cdr3": 0.9107136726379395, + "cdr1_fw_aligned": 3.238011598587036, + "cdr2_fw_aligned": 5.516787528991699, + "cdr3_fw_aligned": 3.0222041606903076, + "num_residues": 218, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1684, + "num_gt_atoms": 1691, + "num_aligned_atoms": 1661 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1634, + "num_gt_atoms": 1652, + "num_aligned_atoms": 1619 + } +} \ No newline at end of file diff --git a/8u32_C_B_A_sample_3_rmsd.json b/8u32_C_B_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..05243105fa541adfb8bc5522ac431e30ad6630a4 --- /dev/null +++ b/8u32_C_B_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8u32_C_B_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.7692724466323853, + "cdr": 2.898151159286499, + "framework": 2.5022202730178833, + "cdr_fw_aligned": 4.62711763381958 + }, + "num_pred_atoms": 3318, + "num_gt_atoms": 3343, + "num_aligned_atoms": 3280, + "alignment_coverage": { + "pred_coverage": 0.9885473176612417, + "gt_coverage": 0.9811546515106192, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 2.848607063293457, + "cdr": 3.7485458850860596, + "framework": 2.5057075023651123, + "cdr_fw_aligned": 4.9088921546936035, + "cdr1": 1.4076411724090576, + "cdr2": 1.1301368474960327, + "cdr3": 3.8305768966674805, + "cdr1_fw_aligned": 4.8578901290893555, + "cdr2_fw_aligned": 4.144933700561523, + "cdr3_fw_aligned": 5.244918346405029, + "num_residues": 229, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "B", + "total": 2.6899378299713135, + "cdr": 2.0477564334869385, + "framework": 2.4987330436706543, + "cdr_fw_aligned": 4.345343112945557, + "cdr1": 0.700359046459198, + "cdr2": 2.539241313934326, + "cdr3": 0.6547682285308838, + "cdr1_fw_aligned": 4.292198657989502, + "cdr2_fw_aligned": 5.562324047088623, + "cdr3_fw_aligned": 3.636119842529297, + "num_residues": 218, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1684, + "num_gt_atoms": 1691, + "num_aligned_atoms": 1661 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1634, + "num_gt_atoms": 1652, + "num_aligned_atoms": 1619 + } +} \ No newline at end of file diff --git a/8u44_V_X_AB_sample_3_rmsd_backbone.json b/8u44_V_X_AB_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..7f253039b3ec7ce40c67e8ccfaf8b8cf569b4347 --- /dev/null +++ b/8u44_V_X_AB_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8u44_V_X_AB_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.5758802890777588, + "cdr": 2.0729734301567078, + "framework": 0.9920217096805573, + "cdr_fw_aligned": 2.851100742816925 + }, + "num_pred_atoms": 1920, + "num_gt_atoms": 912, + "num_aligned_atoms": 912, + "alignment_coverage": { + "pred_coverage": 0.475, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "V", + "total": 2.239288806915283, + "cdr": 3.5041344165802, + "framework": 1.0412005186080933, + "cdr_fw_aligned": 4.838103294372559, + "cdr1": 1.6168092489242554, + "cdr2": 0.8876129984855652, + "cdr3": 3.2287192344665527, + "cdr1_fw_aligned": 2.928497552871704, + "cdr2_fw_aligned": 2.293217658996582, + "cdr3_fw_aligned": 6.040036201477051, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "X", + "total": 0.9124717712402344, + "cdr": 0.6418124437332153, + "framework": 0.9428429007530212, + "cdr_fw_aligned": 0.8640981912612915, + "cdr1": 0.514678418636322, + "cdr2": 0.38780274987220764, + "cdr3": 0.4751393496990204, + "cdr1_fw_aligned": 0.6830596923828125, + "cdr2_fw_aligned": 0.9731011390686035, + "cdr3_fw_aligned": 0.9563333988189697, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 980, + "num_gt_atoms": 484, + "num_aligned_atoms": 484 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 940, + "num_gt_atoms": 428, + "num_aligned_atoms": 428 + } +} \ No newline at end of file diff --git a/8u44_V_X_AB_sample_4_rmsd.json b/8u44_V_X_AB_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..689ca6cdaedc234178cc73ae29fbabdca26c0741 --- /dev/null +++ b/8u44_V_X_AB_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8u44_V_X_AB_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.9631874561309814, + "cdr": 2.3625014424324036, + "framework": 1.5956140160560608, + "cdr_fw_aligned": 3.0209739208221436 + }, + "num_pred_atoms": 3557, + "num_gt_atoms": 1713, + "num_aligned_atoms": 1631, + "alignment_coverage": { + "pred_coverage": 0.45853247118358165, + "gt_coverage": 0.9521307647402218, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "V", + "total": 2.4115657806396484, + "cdr": 3.8348727226257324, + "framework": 1.5627820491790771, + "cdr_fw_aligned": 4.952913761138916, + "cdr1": 2.1423044204711914, + "cdr2": 0.7374175190925598, + "cdr3": 2.890615940093994, + "cdr1_fw_aligned": 4.340945720672607, + "cdr2_fw_aligned": 3.602789878845215, + "cdr3_fw_aligned": 5.714809894561768, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "X", + "total": 1.5148091316223145, + "cdr": 0.8901301622390747, + "framework": 1.6284459829330444, + "cdr_fw_aligned": 1.089034080505371, + "cdr1": 0.7091608643531799, + "cdr2": 0.48038315773010254, + "cdr3": 1.0375113487243652, + "cdr1_fw_aligned": 0.9309099912643433, + "cdr2_fw_aligned": 0.9373422265052795, + "cdr3_fw_aligned": 1.298843264579773, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1787, + "num_gt_atoms": 898, + "num_aligned_atoms": 862 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1770, + "num_gt_atoms": 815, + "num_aligned_atoms": 769 + } +} \ No newline at end of file diff --git a/8u5l_J_j_A_sample_3_rmsd_backbone.json b/8u5l_J_j_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..705222aeae6e809746502eb6e274dbf42a721424 --- /dev/null +++ b/8u5l_J_j_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8u5l_J_j_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 0.9624634981155396, + "cdr": 1.2361904680728912, + "framework": 0.8309564888477325, + "cdr_fw_aligned": 1.7158107161521912 + }, + "num_pred_atoms": 2024, + "num_gt_atoms": 1808, + "num_aligned_atoms": 1808, + "alignment_coverage": { + "pred_coverage": 0.8932806324110671, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "J", + "total": 0.9624634981155396, + "cdr": 1.4903755187988281, + "framework": 0.8200348019599915, + "cdr_fw_aligned": 1.7668317556381226, + "cdr1": 0.3214762508869171, + "cdr2": 0.2612890303134918, + "cdr3": 1.8353525400161743, + "cdr1_fw_aligned": 0.877173125743866, + "cdr2_fw_aligned": 1.046236515045166, + "cdr3_fw_aligned": 2.392540693283081, + "num_residues": 226, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "J", + "total": 0.9624634981155396, + "cdr": 0.9820054173469543, + "framework": 0.8418781757354736, + "cdr_fw_aligned": 1.6647896766662598, + "cdr1": 0.33428236842155457, + "cdr2": 0.2372012734413147, + "cdr3": 1.2932896614074707, + "cdr1_fw_aligned": 1.0646281242370605, + "cdr2_fw_aligned": 1.0052918195724487, + "cdr3_fw_aligned": 2.4095752239227295, + "num_residues": 226, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1012, + "num_gt_atoms": 904, + "num_aligned_atoms": 904 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1012, + "num_gt_atoms": 904, + "num_aligned_atoms": 904 + } +} \ No newline at end of file diff --git a/8uky_H_L_C_sample_0_rmsd.json b/8uky_H_L_C_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..e93e16048d6aa55241cb70098f1d57f8efcaeb99 --- /dev/null +++ b/8uky_H_L_C_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8uky_H_L_C_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 4.249712228775024, + "cdr": 0.9295398592948914, + "framework": 4.0492589473724365, + "cdr_fw_aligned": 6.574946880340576 + }, + "num_pred_atoms": 3205, + "num_gt_atoms": 3229, + "num_aligned_atoms": 3143, + "alignment_coverage": { + "pred_coverage": 0.9806552262090483, + "gt_coverage": 0.9733663672963766, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 4.695869445800781, + "cdr": 0.7494336366653442, + "framework": 4.536527156829834, + "cdr_fw_aligned": 6.721428394317627, + "cdr1": 0.8105394244194031, + "cdr2": 0.16058960556983948, + "cdr3": 0.7123073935508728, + "cdr1_fw_aligned": 8.092751502990723, + "cdr2_fw_aligned": 6.955944061279297, + "cdr3_fw_aligned": 5.1385498046875, + "num_residues": 214, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 3.8035550117492676, + "cdr": 1.1096460819244385, + "framework": 3.561990737915039, + "cdr_fw_aligned": 6.428465366363525, + "cdr1": 0.519294798374176, + "cdr2": 0.42941251397132874, + "cdr3": 1.6141247749328613, + "cdr1_fw_aligned": 7.140417575836182, + "cdr2_fw_aligned": 5.416203498840332, + "cdr3_fw_aligned": 6.135152816772461, + "num_residues": 212, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1593, + "num_gt_atoms": 1589, + "num_aligned_atoms": 1550 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1612, + "num_gt_atoms": 1640, + "num_aligned_atoms": 1593 + } +} \ No newline at end of file diff --git a/8uky_H_L_C_sample_1_rmsd.json b/8uky_H_L_C_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..a0736da6c0133158e648605e974220b20209062a --- /dev/null +++ b/8uky_H_L_C_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8uky_H_L_C_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 3.4368674755096436, + "cdr": 0.990754246711731, + "framework": 3.2909289598464966, + "cdr_fw_aligned": 5.135398626327515 + }, + "num_pred_atoms": 3205, + "num_gt_atoms": 3229, + "num_aligned_atoms": 3143, + "alignment_coverage": { + "pred_coverage": 0.9806552262090483, + "gt_coverage": 0.9733663672963766, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.83783221244812, + "cdr": 0.8548773527145386, + "framework": 3.737084150314331, + "cdr_fw_aligned": 5.1775922775268555, + "cdr1": 0.8460959792137146, + "cdr2": 0.18536479771137238, + "cdr3": 0.6714355945587158, + "cdr1_fw_aligned": 6.539777755737305, + "cdr2_fw_aligned": 5.6240315437316895, + "cdr3_fw_aligned": 3.262086868286133, + "num_residues": 214, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 3.035902738571167, + "cdr": 1.1266311407089233, + "framework": 2.844773769378662, + "cdr_fw_aligned": 5.093204975128174, + "cdr1": 0.4264569580554962, + "cdr2": 0.4671802818775177, + "cdr3": 1.7060279846191406, + "cdr1_fw_aligned": 5.635883808135986, + "cdr2_fw_aligned": 4.2472968101501465, + "cdr3_fw_aligned": 4.920627117156982, + "num_residues": 212, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1593, + "num_gt_atoms": 1589, + "num_aligned_atoms": 1550 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1612, + "num_gt_atoms": 1640, + "num_aligned_atoms": 1593 + } +} \ No newline at end of file diff --git a/8uky_H_L_C_sample_2_rmsd_backbone.json b/8uky_H_L_C_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..d684be463996648f31d304bc4bedb38c1ec6557e --- /dev/null +++ b/8uky_H_L_C_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8uky_H_L_C_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 4.371529936790466, + "cdr": 0.7436459064483643, + "framework": 4.09241783618927, + "cdr_fw_aligned": 7.039547681808472 + }, + "num_pred_atoms": 1728, + "num_gt_atoms": 1704, + "num_aligned_atoms": 1704, + "alignment_coverage": { + "pred_coverage": 0.9861111111111112, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 4.859075546264648, + "cdr": 0.5423195362091064, + "framework": 4.592487812042236, + "cdr_fw_aligned": 7.466615200042725, + "cdr1": 0.47874653339385986, + "cdr2": 0.20395039021968842, + "cdr3": 0.41072791814804077, + "cdr1_fw_aligned": 9.316356658935547, + "cdr2_fw_aligned": 7.879672527313232, + "cdr3_fw_aligned": 5.2324748039245605, + "num_residues": 214, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 3.883984327316284, + "cdr": 0.9449722766876221, + "framework": 3.5923478603363037, + "cdr_fw_aligned": 6.612480163574219, + "cdr1": 0.19351726770401, + "cdr2": 0.2173047661781311, + "cdr3": 1.4372079372406006, + "cdr1_fw_aligned": 7.459996700286865, + "cdr2_fw_aligned": 5.634204387664795, + "cdr3_fw_aligned": 6.148876667022705, + "num_residues": 212, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 876, + "num_gt_atoms": 856, + "num_aligned_atoms": 856 + }, + "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/8uky_H_L_C_sample_3_rmsd.json b/8uky_H_L_C_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..aeecc063115ee4687a138735cc9364d2ddd86d0e --- /dev/null +++ b/8uky_H_L_C_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8uky_H_L_C_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.9943889379501343, + "cdr": 1.0882171392440796, + "framework": 2.838613510131836, + "cdr_fw_aligned": 4.695511102676392 + }, + "num_pred_atoms": 3205, + "num_gt_atoms": 3229, + "num_aligned_atoms": 3143, + "alignment_coverage": { + "pred_coverage": 0.9806552262090483, + "gt_coverage": 0.9733663672963766, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.98567795753479, + "cdr": 1.0977221727371216, + "framework": 2.894779920578003, + "cdr_fw_aligned": 4.1913018226623535, + "cdr1": 1.0136185884475708, + "cdr2": 0.11947350203990936, + "cdr3": 0.7954561114311218, + "cdr1_fw_aligned": 4.661382675170898, + "cdr2_fw_aligned": 4.2220282554626465, + "cdr3_fw_aligned": 3.7371952533721924, + "num_residues": 214, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 3.0030999183654785, + "cdr": 1.0787121057510376, + "framework": 2.782447099685669, + "cdr_fw_aligned": 5.19972038269043, + "cdr1": 0.41378605365753174, + "cdr2": 0.44031578302383423, + "cdr3": 1.6216635704040527, + "cdr1_fw_aligned": 5.752882480621338, + "cdr2_fw_aligned": 4.180534839630127, + "cdr3_fw_aligned": 5.120278835296631, + "num_residues": 212, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1593, + "num_gt_atoms": 1589, + "num_aligned_atoms": 1550 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1612, + "num_gt_atoms": 1640, + "num_aligned_atoms": 1593 + } +} \ No newline at end of file diff --git a/8uky_H_L_C_sample_3_rmsd_backbone.json b/8uky_H_L_C_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..536e289857fe8d83464cadb461ebc9a3d01cedeb --- /dev/null +++ b/8uky_H_L_C_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8uky_H_L_C_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.8575316667556763, + "cdr": 0.9355278015136719, + "framework": 2.67513906955719, + "cdr_fw_aligned": 4.542334318161011 + }, + "num_pred_atoms": 1728, + "num_gt_atoms": 1704, + "num_aligned_atoms": 1704, + "alignment_coverage": { + "pred_coverage": 0.9861111111111112, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.866283655166626, + "cdr": 0.9325460195541382, + "framework": 2.7501397132873535, + "cdr_fw_aligned": 4.133756160736084, + "cdr1": 0.6790575385093689, + "cdr2": 0.09558530151844025, + "cdr3": 0.4540581703186035, + "cdr1_fw_aligned": 4.712944030761719, + "cdr2_fw_aligned": 4.313698768615723, + "cdr3_fw_aligned": 3.4769513607025146, + "num_residues": 214, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 2.8487796783447266, + "cdr": 0.9385095834732056, + "framework": 2.6001384258270264, + "cdr_fw_aligned": 4.9509124755859375, + "cdr1": 0.20322397351264954, + "cdr2": 0.18169406056404114, + "cdr3": 1.4192957878112793, + "cdr1_fw_aligned": 5.445926189422607, + "cdr2_fw_aligned": 4.023846626281738, + "cdr3_fw_aligned": 4.971421718597412, + "num_residues": 212, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 876, + "num_gt_atoms": 856, + "num_aligned_atoms": 856 + }, + "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/8uo9_B__A_sample_4_rmsd_backbone.json b/8uo9_B__A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..905e5aca93b37724ebd3539078af6ebb26ad06f7 --- /dev/null +++ b/8uo9_B__A_sample_4_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8uo9_B__A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.8612536191940308, + "cdr": 2.3839633464813232, + "framework": 1.5263025760650635, + "cdr_fw_aligned": 2.944246768951416 + }, + "num_pred_atoms": 568, + "num_gt_atoms": 476, + "num_aligned_atoms": 476, + "alignment_coverage": { + "pred_coverage": 0.8380281690140845, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.8612536191940308, + "cdr": 2.3839633464813232, + "framework": 1.5263025760650635, + "cdr_fw_aligned": 2.944246768951416, + "cdr1": 2.5548582077026367, + "cdr2": 1.6782371997833252, + "cdr3": 1.2419531345367432, + "cdr1_fw_aligned": 4.309805393218994, + "cdr2_fw_aligned": 2.363407850265503, + "cdr3_fw_aligned": 1.9406837224960327, + "num_residues": 119, + "num_cdr_residues": 23 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 568, + "num_gt_atoms": 476, + "num_aligned_atoms": 476 + } +} \ No newline at end of file diff --git a/8urf_H_L_A_sample_0_rmsd.json b/8urf_H_L_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..75f6b32bcf6f98fb951b38a45d5e4611be8fee6b --- /dev/null +++ b/8urf_H_L_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8urf_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 4.4013612270355225, + "cdr": 0.9807077646255493, + "framework": 4.17026162147522, + "cdr_fw_aligned": 6.888915061950684 + }, + "num_pred_atoms": 3339, + "num_gt_atoms": 3240, + "num_aligned_atoms": 3152, + "alignment_coverage": { + "pred_coverage": 0.9439952081461516, + "gt_coverage": 0.9728395061728395, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 4.612514972686768, + "cdr": 0.8991568088531494, + "framework": 4.405523777008057, + "cdr_fw_aligned": 7.031647682189941, + "cdr1": 0.781062126159668, + "cdr2": 0.7855685353279114, + "cdr3": 0.8528264760971069, + "cdr1_fw_aligned": 8.204488754272461, + "cdr2_fw_aligned": 7.061855316162109, + "cdr3_fw_aligned": 5.931879997253418, + "num_residues": 211, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 4.190207481384277, + "cdr": 1.0622587203979492, + "framework": 3.934999465942383, + "cdr_fw_aligned": 6.746182441711426, + "cdr1": 0.9011952877044678, + "cdr2": 0.28727948665618896, + "cdr3": 1.3379566669464111, + "cdr1_fw_aligned": 7.876387596130371, + "cdr2_fw_aligned": 6.084475994110107, + "cdr3_fw_aligned": 5.526586532592773, + "num_residues": 211, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1719, + "num_gt_atoms": 1605, + "num_aligned_atoms": 1559 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1620, + "num_gt_atoms": 1635, + "num_aligned_atoms": 1593 + } +} \ No newline at end of file diff --git a/8urf_H_L_A_sample_1_rmsd.json b/8urf_H_L_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..ab4aab7ff325981bd123154da81bad541da11fab --- /dev/null +++ b/8urf_H_L_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8urf_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 5.0894787311553955, + "cdr": 1.1201435923576355, + "framework": 4.814552068710327, + "cdr_fw_aligned": 8.054449319839478 + }, + "num_pred_atoms": 3339, + "num_gt_atoms": 3240, + "num_aligned_atoms": 3152, + "alignment_coverage": { + "pred_coverage": 0.9439952081461516, + "gt_coverage": 0.9728395061728395, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 5.535993576049805, + "cdr": 1.6131198406219482, + "framework": 5.296572208404541, + "cdr_fw_aligned": 8.285937309265137, + "cdr1": 0.7878859043121338, + "cdr2": 0.8027534484863281, + "cdr3": 2.046926736831665, + "cdr1_fw_aligned": 9.699183464050293, + "cdr2_fw_aligned": 8.583883285522461, + "cdr3_fw_aligned": 6.738259792327881, + "num_residues": 211, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 4.642963886260986, + "cdr": 0.6271673440933228, + "framework": 4.332531929016113, + "cdr_fw_aligned": 7.822961330413818, + "cdr1": 0.5483248829841614, + "cdr2": 0.3446841835975647, + "cdr3": 0.7406030893325806, + "cdr1_fw_aligned": 8.92676830291748, + "cdr2_fw_aligned": 6.806896209716797, + "cdr3_fw_aligned": 6.908320903778076, + "num_residues": 211, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1719, + "num_gt_atoms": 1605, + "num_aligned_atoms": 1559 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1620, + "num_gt_atoms": 1635, + "num_aligned_atoms": 1593 + } +} \ No newline at end of file diff --git a/8urf_H_L_A_sample_2_rmsd.json b/8urf_H_L_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..f2ae82a9c69f04877d6f97a78d4f68c2d0e07d91 --- /dev/null +++ b/8urf_H_L_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8urf_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 4.840323448181152, + "cdr": 0.794957846403122, + "framework": 4.575493097305298, + "cdr_fw_aligned": 7.710465431213379 + }, + "num_pred_atoms": 3339, + "num_gt_atoms": 3240, + "num_aligned_atoms": 3152, + "alignment_coverage": { + "pred_coverage": 0.9439952081461516, + "gt_coverage": 0.9728395061728395, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 5.158010005950928, + "cdr": 0.8728571534156799, + "framework": 4.921382427215576, + "cdr_fw_aligned": 7.899814605712891, + "cdr1": 0.800376296043396, + "cdr2": 0.7801070213317871, + "cdr3": 0.6486910581588745, + "cdr1_fw_aligned": 9.271538734436035, + "cdr2_fw_aligned": 7.927818775177002, + "cdr3_fw_aligned": 6.610142230987549, + "num_residues": 211, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 4.522636890411377, + "cdr": 0.717058539390564, + "framework": 4.2296037673950195, + "cdr_fw_aligned": 7.521116256713867, + "cdr1": 0.5618836283683777, + "cdr2": 0.3412250578403473, + "cdr3": 0.8639883399009705, + "cdr1_fw_aligned": 8.678038597106934, + "cdr2_fw_aligned": 6.68475866317749, + "cdr3_fw_aligned": 6.400534629821777, + "num_residues": 211, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1719, + "num_gt_atoms": 1605, + "num_aligned_atoms": 1559 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1620, + "num_gt_atoms": 1635, + "num_aligned_atoms": 1593 + } +} \ No newline at end of file diff --git a/8urf_H_L_A_sample_3_rmsd.json b/8urf_H_L_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..ddf123ae915c2d956b2f07bae73a77610da3e573 --- /dev/null +++ b/8urf_H_L_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8urf_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 3.971945643424988, + "cdr": 1.0084803402423859, + "framework": 3.7950572967529297, + "cdr_fw_aligned": 5.978851079940796 + }, + "num_pred_atoms": 3339, + "num_gt_atoms": 3240, + "num_aligned_atoms": 3152, + "alignment_coverage": { + "pred_coverage": 0.9439952081461516, + "gt_coverage": 0.9728395061728395, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 4.326319694519043, + "cdr": 1.227898120880127, + "framework": 4.156139850616455, + "cdr_fw_aligned": 6.328916549682617, + "cdr1": 0.7818227410316467, + "cdr2": 0.80184406042099, + "cdr3": 1.4711697101593018, + "cdr1_fw_aligned": 7.510369777679443, + "cdr2_fw_aligned": 6.468975067138672, + "cdr3_fw_aligned": 5.105535507202148, + "num_residues": 211, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 3.6175715923309326, + "cdr": 0.7890625596046448, + "framework": 3.4339747428894043, + "cdr_fw_aligned": 5.628785610198975, + "cdr1": 0.6280562281608582, + "cdr2": 0.3753105700016022, + "cdr3": 0.900291383266449, + "cdr1_fw_aligned": 6.588359832763672, + "cdr2_fw_aligned": 5.126584529876709, + "cdr3_fw_aligned": 4.548339366912842, + "num_residues": 211, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1719, + "num_gt_atoms": 1605, + "num_aligned_atoms": 1559 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1620, + "num_gt_atoms": 1635, + "num_aligned_atoms": 1593 + } +} \ No newline at end of file diff --git a/8ut2_H_G_AB_sample_0_rmsd.json b/8ut2_H_G_AB_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..16d9071f6f6a784a0f0a036c279de2457a94c98a --- /dev/null +++ b/8ut2_H_G_AB_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ut2_H_G_AB_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.4022618532180786, + "cdr": 1.9593185186386108, + "framework": 1.094206303358078, + "cdr_fw_aligned": 2.208445370197296 + }, + "num_pred_atoms": 5438, + "num_gt_atoms": 1781, + "num_aligned_atoms": 1694, + "alignment_coverage": { + "pred_coverage": 0.31151158514159616, + "gt_coverage": 0.9511510387422796, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.45498526096344, + "cdr": 2.6924057006835938, + "framework": 0.8326249718666077, + "cdr_fw_aligned": 3.0597732067108154, + "cdr1": 1.0550321340560913, + "cdr2": 0.4159858822822571, + "cdr3": 2.9039716720581055, + "cdr1_fw_aligned": 1.1343282461166382, + "cdr2_fw_aligned": 0.7542007565498352, + "cdr3_fw_aligned": 4.243350028991699, + "num_residues": 119, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "G", + "total": 1.3495384454727173, + "cdr": 1.226231336593628, + "framework": 1.3557876348495483, + "cdr_fw_aligned": 1.3571175336837769, + "cdr1": 1.3030805587768555, + "cdr2": 0.2799435257911682, + "cdr3": 1.1842212677001953, + "cdr1_fw_aligned": 1.504972219467163, + "cdr2_fw_aligned": 0.5806176662445068, + "cdr3_fw_aligned": 1.4739021062850952, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 3664, + "num_gt_atoms": 953, + "num_aligned_atoms": 898 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1774, + "num_gt_atoms": 828, + "num_aligned_atoms": 796 + } +} \ No newline at end of file diff --git a/8ut2_H_G_AB_sample_0_rmsd_backbone.json b/8ut2_H_G_AB_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e766348d7ab840a747da854bd9a7627b641b656c --- /dev/null +++ b/8ut2_H_G_AB_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8ut2_H_G_AB_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.0060181021690369, + "cdr": 1.6742930114269257, + "framework": 0.5345796048641205, + "cdr_fw_aligned": 1.9277878999710083 + }, + "num_pred_atoms": 2848, + "num_gt_atoms": 904, + "num_aligned_atoms": 904, + "alignment_coverage": { + "pred_coverage": 0.31741573033707865, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.3123027086257935, + "cdr": 2.458380937576294, + "framework": 0.5023117065429688, + "cdr_fw_aligned": 2.828479051589966, + "cdr1": 1.083999752998352, + "cdr2": 0.23400291800498962, + "cdr3": 2.354259490966797, + "cdr1_fw_aligned": 1.220304012298584, + "cdr2_fw_aligned": 0.7109798192977905, + "cdr3_fw_aligned": 3.9324090480804443, + "num_residues": 119, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "G", + "total": 0.6997334957122803, + "cdr": 0.8902050852775574, + "framework": 0.5668475031852722, + "cdr_fw_aligned": 1.0270967483520508, + "cdr1": 0.3746054768562317, + "cdr2": 0.2330702841281891, + "cdr3": 1.0766198635101318, + "cdr1_fw_aligned": 0.5891554355621338, + "cdr2_fw_aligned": 0.6548007726669312, + "cdr3_fw_aligned": 1.551465630531311, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1916, + "num_gt_atoms": 476, + "num_aligned_atoms": 476 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 932, + "num_gt_atoms": 428, + "num_aligned_atoms": 428 + } +} \ No newline at end of file diff --git a/8ut2_H_G_AB_sample_1_rmsd.json b/8ut2_H_G_AB_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..744c30fbe3a87044624cbac234785dfa65c7a709 --- /dev/null +++ b/8ut2_H_G_AB_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ut2_H_G_AB_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.2981442213058472, + "cdr": 1.8559898138046265, + "framework": 1.0034914910793304, + "cdr_fw_aligned": 2.0930697321891785 + }, + "num_pred_atoms": 5438, + "num_gt_atoms": 1781, + "num_aligned_atoms": 1694, + "alignment_coverage": { + "pred_coverage": 0.31151158514159616, + "gt_coverage": 0.9511510387422796, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.4067312479019165, + "cdr": 2.5565550327301025, + "framework": 0.8220788836479187, + "cdr_fw_aligned": 2.960772752761841, + "cdr1": 1.1124135255813599, + "cdr2": 0.5056079030036926, + "cdr3": 2.655454158782959, + "cdr1_fw_aligned": 1.1892046928405762, + "cdr2_fw_aligned": 1.0961674451828003, + "cdr3_fw_aligned": 4.059206962585449, + "num_residues": 119, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "G", + "total": 1.1895571947097778, + "cdr": 1.1554245948791504, + "framework": 1.1849040985107422, + "cdr_fw_aligned": 1.2253667116165161, + "cdr1": 1.1116446256637573, + "cdr2": 0.3735767900943756, + "cdr3": 1.2681248188018799, + "cdr1_fw_aligned": 1.209641695022583, + "cdr2_fw_aligned": 0.5769903659820557, + "cdr3_fw_aligned": 1.4851032495498657, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 3664, + "num_gt_atoms": 953, + "num_aligned_atoms": 898 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1774, + "num_gt_atoms": 828, + "num_aligned_atoms": 796 + } +} \ No newline at end of file diff --git a/8ut2_H_G_AB_sample_1_rmsd_backbone.json b/8ut2_H_G_AB_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..6e9df7ce5181e6140627db15685f43c483aa0254 --- /dev/null +++ b/8ut2_H_G_AB_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8ut2_H_G_AB_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 0.9732816517353058, + "cdr": 1.5886777639389038, + "framework": 0.5601101517677307, + "cdr_fw_aligned": 1.843228280544281 + }, + "num_pred_atoms": 2848, + "num_gt_atoms": 904, + "num_aligned_atoms": 904, + "alignment_coverage": { + "pred_coverage": 0.31741573033707865, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.2837378978729248, + "cdr": 2.307720184326172, + "framework": 0.5767003297805786, + "cdr_fw_aligned": 2.7343649864196777, + "cdr1": 1.1800243854522705, + "cdr2": 0.28485092520713806, + "cdr3": 1.981644630432129, + "cdr1_fw_aligned": 1.2893685102462769, + "cdr2_fw_aligned": 1.1677489280700684, + "cdr3_fw_aligned": 3.7282583713531494, + "num_residues": 119, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "G", + "total": 0.6628254055976868, + "cdr": 0.8696353435516357, + "framework": 0.5435199737548828, + "cdr_fw_aligned": 0.9520915746688843, + "cdr1": 0.3546673357486725, + "cdr2": 0.30365943908691406, + "cdr3": 1.0762354135513306, + "cdr1_fw_aligned": 0.508462131023407, + "cdr2_fw_aligned": 0.5460002422332764, + "cdr3_fw_aligned": 1.473623275756836, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1916, + "num_gt_atoms": 476, + "num_aligned_atoms": 476 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 932, + "num_gt_atoms": 428, + "num_aligned_atoms": 428 + } +} \ No newline at end of file diff --git a/8ut2_H_G_AB_sample_2_rmsd.json b/8ut2_H_G_AB_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..8c69762f3417127ec82ad4d735d9752de02d3e8c --- /dev/null +++ b/8ut2_H_G_AB_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ut2_H_G_AB_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.4429235458374023, + "cdr": 2.024164080619812, + "framework": 1.102784901857376, + "cdr_fw_aligned": 2.315647780895233 + }, + "num_pred_atoms": 5438, + "num_gt_atoms": 1781, + "num_aligned_atoms": 1694, + "alignment_coverage": { + "pred_coverage": 0.31151158514159616, + "gt_coverage": 0.9511510387422796, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.6124558448791504, + "cdr": 2.9683213233947754, + "framework": 0.8976989388465881, + "cdr_fw_aligned": 3.4630520343780518, + "cdr1": 1.0581955909729004, + "cdr2": 0.3365458548069, + "cdr3": 3.269489288330078, + "cdr1_fw_aligned": 1.267194151878357, + "cdr2_fw_aligned": 0.6989944577217102, + "cdr3_fw_aligned": 4.814586162567139, + "num_residues": 119, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "G", + "total": 1.2733912467956543, + "cdr": 1.0800068378448486, + "framework": 1.307870864868164, + "cdr_fw_aligned": 1.1682435274124146, + "cdr1": 0.937163233757019, + "cdr2": 0.2761588394641876, + "cdr3": 1.2839337587356567, + "cdr1_fw_aligned": 1.0349456071853638, + "cdr2_fw_aligned": 0.4870469570159912, + "cdr3_fw_aligned": 1.5352407693862915, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 3664, + "num_gt_atoms": 953, + "num_aligned_atoms": 898 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1774, + "num_gt_atoms": 828, + "num_aligned_atoms": 796 + } +} \ No newline at end of file diff --git a/8ut2_H_G_AB_sample_3_rmsd.json b/8ut2_H_G_AB_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..5f82fa9069836ec941add1411d9887851e07d3ee --- /dev/null +++ b/8ut2_H_G_AB_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ut2_H_G_AB_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.308021366596222, + "cdr": 2.047536849975586, + "framework": 0.9767580628395081, + "cdr_fw_aligned": 2.2087687253952026 + }, + "num_pred_atoms": 5438, + "num_gt_atoms": 1781, + "num_aligned_atoms": 1694, + "alignment_coverage": { + "pred_coverage": 0.31151158514159616, + "gt_coverage": 0.9511510387422796, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.358585238456726, + "cdr": 2.595789909362793, + "framework": 0.8262803554534912, + "cdr_fw_aligned": 2.737489700317383, + "cdr1": 0.7519399523735046, + "cdr2": 0.5368752479553223, + "cdr3": 2.921680450439453, + "cdr1_fw_aligned": 1.165277361869812, + "cdr2_fw_aligned": 0.77828049659729, + "cdr3_fw_aligned": 3.7597601413726807, + "num_residues": 119, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "G", + "total": 1.2574574947357178, + "cdr": 1.499283790588379, + "framework": 1.127235770225525, + "cdr_fw_aligned": 1.6800477504730225, + "cdr1": 1.3953734636306763, + "cdr2": 0.30767565965652466, + "cdr3": 1.8298660516738892, + "cdr1_fw_aligned": 1.548647165298462, + "cdr2_fw_aligned": 0.598698616027832, + "cdr3_fw_aligned": 2.173863172531128, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 3664, + "num_gt_atoms": 953, + "num_aligned_atoms": 898 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1774, + "num_gt_atoms": 828, + "num_aligned_atoms": 796 + } +} \ No newline at end of file diff --git a/8uwz_C_D_F_sample_2_rmsd_backbone.json b/8uwz_C_D_F_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..0959593249e7ac6d694a66af25e64cb732efaddf --- /dev/null +++ b/8uwz_C_D_F_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8uwz_C_D_F_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.0996326208114624, + "cdr": 1.055372267961502, + "framework": 1.0128504037857056, + "cdr_fw_aligned": 1.733141005039215 + }, + "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": 1.0065559148788452, + "cdr": 0.9057461619377136, + "framework": 0.9071333408355713, + "cdr_fw_aligned": 1.6982452869415283, + "cdr1": 0.3990303874015808, + "cdr2": 0.3831820487976074, + "cdr3": 0.9407990574836731, + "cdr1_fw_aligned": 1.8704643249511719, + "cdr2_fw_aligned": 2.262106418609619, + "cdr3_fw_aligned": 1.1290931701660156, + "num_residues": 216, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 1.1927093267440796, + "cdr": 1.2049983739852905, + "framework": 1.1185674667358398, + "cdr_fw_aligned": 1.7680367231369019, + "cdr1": 1.0614440441131592, + "cdr2": 0.31051865220069885, + "cdr3": 1.5507794618606567, + "cdr1_fw_aligned": 1.6751937866210938, + "cdr2_fw_aligned": 1.0105252265930176, + "cdr3_fw_aligned": 2.217874765396118, + "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/8uwz_C_D_F_sample_3_rmsd_backbone.json b/8uwz_C_D_F_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..c3e238eb85f065d6b67407581c6d9be177376f72 --- /dev/null +++ b/8uwz_C_D_F_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8uwz_C_D_F_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.0637340247631073, + "cdr": 1.05934739112854, + "framework": 0.9546434879302979, + "cdr_fw_aligned": 1.8074092864990234 + }, + "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": 0.8776561617851257, + "cdr": 0.9850786924362183, + "framework": 0.7505658864974976, + "cdr_fw_aligned": 1.5988569259643555, + "cdr1": 0.39398324489593506, + "cdr2": 0.36678892374038696, + "cdr3": 1.0037004947662354, + "cdr1_fw_aligned": 1.2899874448776245, + "cdr2_fw_aligned": 2.1607093811035156, + "cdr3_fw_aligned": 1.4042705297470093, + "num_residues": 216, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 1.2498118877410889, + "cdr": 1.1336160898208618, + "framework": 1.1587210893630981, + "cdr_fw_aligned": 2.0159616470336914, + "cdr1": 1.1730438470840454, + "cdr2": 0.32983002066612244, + "cdr3": 1.189876914024353, + "cdr1_fw_aligned": 2.161137104034424, + "cdr2_fw_aligned": 1.1635042428970337, + "cdr3_fw_aligned": 2.314070463180542, + "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_4_rmsd.json b/8v4f_B_D_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..c9e80b9c62d61d5b98b0d7ef95acc3f5c3b3aec6 --- /dev/null +++ b/8v4f_B_D_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8v4f_B_D_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.3149276375770569, + "cdr": 1.527561366558075, + "framework": 1.222890019416809, + "cdr_fw_aligned": 1.5981414914131165 + }, + "num_pred_atoms": 1652, + "num_gt_atoms": 1707, + "num_aligned_atoms": 1625, + "alignment_coverage": { + "pred_coverage": 0.9836561743341404, + "gt_coverage": 0.9519625073227885, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.397025465965271, + "cdr": 2.3135037422180176, + "framework": 1.1149945259094238, + "cdr_fw_aligned": 2.4147958755493164, + "cdr1": 0.9597391486167908, + "cdr2": 0.3584427833557129, + "cdr3": 3.204252243041992, + "cdr1_fw_aligned": 1.1918449401855469, + "cdr2_fw_aligned": 0.6019676327705383, + "cdr3_fw_aligned": 3.4087507724761963, + "num_residues": 116, + "num_cdr_residues": 21 + }, + "light_chain": { + "chain_id": "D", + "total": 1.2328298091888428, + "cdr": 0.7416189908981323, + "framework": 1.3307855129241943, + "cdr_fw_aligned": 0.7814871072769165, + "cdr1": 0.7477734684944153, + "cdr2": 0.4278292655944824, + "cdr3": 0.5873028635978699, + "cdr1_fw_aligned": 0.9078371524810791, + "cdr2_fw_aligned": 0.5474380850791931, + "cdr3_fw_aligned": 0.7440069913864136, + "num_residues": 106, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 886, + "num_gt_atoms": 905, + "num_aligned_atoms": 870 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 766, + "num_gt_atoms": 802, + "num_aligned_atoms": 755 + } +} \ No newline at end of file diff --git a/8v5l_H_L_A_sample_4_rmsd.json b/8v5l_H_L_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..e969a82b1165817b3cf516c472270818e09a5593 --- /dev/null +++ b/8v5l_H_L_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8v5l_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.477549135684967, + "cdr": 1.046257734298706, + "framework": 1.4704054594039917, + "cdr_fw_aligned": 1.6616644859313965 + }, + "num_pred_atoms": 3440, + "num_gt_atoms": 3355, + "num_aligned_atoms": 3249, + "alignment_coverage": { + "pred_coverage": 0.9444767441860465, + "gt_coverage": 0.9684053651266766, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.6193346977233887, + "cdr": 0.9189132452011108, + "framework": 1.619442343711853, + "cdr_fw_aligned": 1.7560930252075195, + "cdr1": 0.7493077516555786, + "cdr2": 0.6610670685768127, + "cdr3": 0.8822675943374634, + "cdr1_fw_aligned": 1.957841396331787, + "cdr2_fw_aligned": 1.8811691999435425, + "cdr3_fw_aligned": 1.553991436958313, + "num_residues": 224, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 1.3357635736465454, + "cdr": 1.1736022233963013, + "framework": 1.3213685750961304, + "cdr_fw_aligned": 1.5672359466552734, + "cdr1": 1.6045886278152466, + "cdr2": 0.3016328513622284, + "cdr3": 0.7545523643493652, + "cdr1_fw_aligned": 1.9193366765975952, + "cdr2_fw_aligned": 0.9970574975013733, + "cdr3_fw_aligned": 1.4062087535858154, + "num_residues": 212, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1827, + "num_gt_atoms": 1721, + "num_aligned_atoms": 1661 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1613, + "num_gt_atoms": 1634, + "num_aligned_atoms": 1588 + } +} \ No newline at end of file diff --git a/8vdf_H_L_A_sample_3_rmsd_backbone.json b/8vdf_H_L_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..876452eda6770995665403aec89f39ea274e8dd3 --- /dev/null +++ b/8vdf_H_L_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8vdf_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.1903135776519775, + "cdr": 1.5327197313308716, + "framework": 0.8624031841754913, + "cdr_fw_aligned": 1.936633586883545 + }, + "num_pred_atoms": 1756, + "num_gt_atoms": 892, + "num_aligned_atoms": 892, + "alignment_coverage": { + "pred_coverage": 0.5079726651480638, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.4037986993789673, + "cdr": 2.093080759048462, + "framework": 0.8049004077911377, + "cdr_fw_aligned": 2.6638340950012207, + "cdr1": 0.5153245329856873, + "cdr2": 0.2648545205593109, + "cdr3": 2.340275526046753, + "cdr1_fw_aligned": 0.7360831499099731, + "cdr2_fw_aligned": 0.88812655210495, + "cdr3_fw_aligned": 3.358900547027588, + "num_residues": 124, + "num_cdr_residues": 33 + }, + "light_chain": { + "chain_id": "L", + "total": 0.9768284559249878, + "cdr": 0.9723587036132812, + "framework": 0.919905960559845, + "cdr_fw_aligned": 1.2094330787658691, + "cdr1": 0.7467997670173645, + "cdr2": 0.590247392654419, + "cdr3": 0.5690889358520508, + "cdr1_fw_aligned": 1.1609351634979248, + "cdr2_fw_aligned": 1.1530531644821167, + "cdr3_fw_aligned": 1.281219482421875, + "num_residues": 99, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 908, + "num_gt_atoms": 496, + "num_aligned_atoms": 496 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 848, + "num_gt_atoms": 396, + "num_aligned_atoms": 396 + } +} \ No newline at end of file diff --git a/8vdf_H_L_A_sample_4_rmsd.json b/8vdf_H_L_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..00e4ca5da7f6632870e07f79bb59a0421b1f7748 --- /dev/null +++ b/8vdf_H_L_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vdf_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.0834863781929016, + "cdr": 3.2529345750808716, + "framework": 1.3327528834342957, + "cdr_fw_aligned": 3.7879321575164795 + }, + "num_pred_atoms": 3230, + "num_gt_atoms": 1696, + "num_aligned_atoms": 1613, + "alignment_coverage": { + "pred_coverage": 0.49938080495356035, + "gt_coverage": 0.9510613207547169, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.2172436714172363, + "cdr": 3.74627423286438, + "framework": 1.2482130527496338, + "cdr_fw_aligned": 4.260653495788574, + "cdr1": 1.707031488418579, + "cdr2": 0.6323650479316711, + "cdr3": 4.468033790588379, + "cdr1_fw_aligned": 1.8570477962493896, + "cdr2_fw_aligned": 0.7450779676437378, + "cdr3_fw_aligned": 5.4503092765808105, + "num_residues": 124, + "num_cdr_residues": 33 + }, + "light_chain": { + "chain_id": "L", + "total": 1.949729084968567, + "cdr": 2.7595949172973633, + "framework": 1.4172927141189575, + "cdr_fw_aligned": 3.3152108192443848, + "cdr1": 3.5354316234588623, + "cdr2": 0.8995705246925354, + "cdr3": 0.9671284556388855, + "cdr1_fw_aligned": 4.207847595214844, + "cdr2_fw_aligned": 1.3500893115997314, + "cdr3_fw_aligned": 3.1678171157836914, + "num_residues": 99, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1662, + "num_gt_atoms": 935, + "num_aligned_atoms": 901 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1568, + "num_gt_atoms": 761, + "num_aligned_atoms": 712 + } +} \ No newline at end of file diff --git a/8vdl_H_L_C_sample_1_rmsd.json b/8vdl_H_L_C_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..f359ef271978c44e6ecadd76f887d09c6e16f999 --- /dev/null +++ b/8vdl_H_L_C_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vdl_H_L_C_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 8.614277362823486, + "cdr": 2.054099142551422, + "framework": 8.21981954574585, + "cdr_fw_aligned": 12.993833541870117 + }, + "num_pred_atoms": 3351, + "num_gt_atoms": 3245, + "num_aligned_atoms": 3162, + "alignment_coverage": { + "pred_coverage": 0.9435989256938228, + "gt_coverage": 0.97442218798151, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 8.540387153625488, + "cdr": 2.938931465148926, + "framework": 8.268901824951172, + "cdr_fw_aligned": 11.816264152526855, + "cdr1": 0.9957318305969238, + "cdr2": 0.44130074977874756, + "cdr3": 3.2708921432495117, + "cdr1_fw_aligned": 14.200080871582031, + "cdr2_fw_aligned": 12.092981338500977, + "cdr3_fw_aligned": 10.471240043640137, + "num_residues": 225, + "num_cdr_residues": 33 + }, + "light_chain": { + "chain_id": "L", + "total": 8.688167572021484, + "cdr": 1.1692668199539185, + "framework": 8.170737266540527, + "cdr_fw_aligned": 14.171402931213379, + "cdr1": 1.235923171043396, + "cdr2": 0.41744184494018555, + "cdr3": 0.7142108678817749, + "cdr1_fw_aligned": 15.715401649475098, + "cdr2_fw_aligned": 11.554283142089844, + "cdr3_fw_aligned": 14.031608581542969, + "num_residues": 208, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1783, + "num_gt_atoms": 1666, + "num_aligned_atoms": 1632 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1568, + "num_gt_atoms": 1579, + "num_aligned_atoms": 1530 + } +} \ No newline at end of file diff --git a/8vdl_H_L_C_sample_2_rmsd.json b/8vdl_H_L_C_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..67b7d005c293a087bf01de84f6987aa5ef93fa49 --- /dev/null +++ b/8vdl_H_L_C_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vdl_H_L_C_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 9.065531253814697, + "cdr": 2.0725935101509094, + "framework": 8.648321151733398, + "cdr_fw_aligned": 13.595288276672363 + }, + "num_pred_atoms": 3351, + "num_gt_atoms": 3245, + "num_aligned_atoms": 3162, + "alignment_coverage": { + "pred_coverage": 0.9435989256938228, + "gt_coverage": 0.97442218798151, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 8.971975326538086, + "cdr": 2.4155142307281494, + "framework": 8.72838020324707, + "cdr_fw_aligned": 12.278267860412598, + "cdr1": 1.3396345376968384, + "cdr2": 0.4267204999923706, + "cdr3": 2.80993914604187, + "cdr1_fw_aligned": 15.147024154663086, + "cdr2_fw_aligned": 12.940384864807129, + "cdr3_fw_aligned": 10.508261680603027, + "num_residues": 225, + "num_cdr_residues": 33 + }, + "light_chain": { + "chain_id": "L", + "total": 9.159087181091309, + "cdr": 1.7296727895736694, + "framework": 8.568262100219727, + "cdr_fw_aligned": 14.912308692932129, + "cdr1": 2.4248015880584717, + "cdr2": 0.40641355514526367, + "cdr3": 0.6576974391937256, + "cdr1_fw_aligned": 16.207284927368164, + "cdr2_fw_aligned": 11.937267303466797, + "cdr3_fw_aligned": 15.222023963928223, + "num_residues": 208, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1783, + "num_gt_atoms": 1666, + "num_aligned_atoms": 1632 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1568, + "num_gt_atoms": 1579, + "num_aligned_atoms": 1530 + } +} \ No newline at end of file diff --git a/8vdl_H_L_C_sample_3_rmsd.json b/8vdl_H_L_C_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..841cc0fc3249f339d66e72f1b4986568f643333d --- /dev/null +++ b/8vdl_H_L_C_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vdl_H_L_C_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 6.830836534500122, + "cdr": 2.7972861528396606, + "framework": 6.555022716522217, + "cdr_fw_aligned": 9.937145233154297 + }, + "num_pred_atoms": 3351, + "num_gt_atoms": 3245, + "num_aligned_atoms": 3162, + "alignment_coverage": { + "pred_coverage": 0.9435989256938228, + "gt_coverage": 0.97442218798151, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 7.208820343017578, + "cdr": 3.309208869934082, + "framework": 7.006552219390869, + "cdr_fw_aligned": 9.666519165039062, + "cdr1": 1.0460832118988037, + "cdr2": 0.4041624367237091, + "cdr3": 3.5621156692504883, + "cdr1_fw_aligned": 12.278566360473633, + "cdr2_fw_aligned": 10.282683372497559, + "cdr3_fw_aligned": 8.00133991241455, + "num_residues": 225, + "num_cdr_residues": 33 + }, + "light_chain": { + "chain_id": "L", + "total": 6.452852725982666, + "cdr": 2.2853634357452393, + "framework": 6.1034932136535645, + "cdr_fw_aligned": 10.207771301269531, + "cdr1": 3.416621208190918, + "cdr2": 0.4312479496002197, + "cdr3": 0.95990389585495, + "cdr1_fw_aligned": 11.496963500976562, + "cdr2_fw_aligned": 8.27999210357666, + "cdr3_fw_aligned": 9.933016777038574, + "num_residues": 208, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1783, + "num_gt_atoms": 1666, + "num_aligned_atoms": 1632 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1568, + "num_gt_atoms": 1579, + "num_aligned_atoms": 1530 + } +} \ No newline at end of file diff --git a/8vdl_H_L_C_sample_4_rmsd_backbone.json b/8vdl_H_L_C_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..f6a0418db42e7826aa604dca28c651b32470421c --- /dev/null +++ b/8vdl_H_L_C_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8vdl_H_L_C_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.4999454021453857, + "cdr": 2.0949815809726715, + "framework": 2.35341477394104, + "cdr_fw_aligned": 3.46279239654541 + }, + "num_pred_atoms": 1812, + "num_gt_atoms": 1732, + "num_aligned_atoms": 1732, + "alignment_coverage": { + "pred_coverage": 0.9558498896247241, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.7768640518188477, + "cdr": 3.3086278438568115, + "framework": 2.487454652786255, + "cdr_fw_aligned": 4.346555709838867, + "cdr1": 0.3058663308620453, + "cdr2": 0.20723257958889008, + "cdr3": 3.0576913356781006, + "cdr1_fw_aligned": 4.64783239364624, + "cdr2_fw_aligned": 3.725592613220215, + "cdr3_fw_aligned": 4.409974098205566, + "num_residues": 225, + "num_cdr_residues": 33 + }, + "light_chain": { + "chain_id": "L", + "total": 2.223026752471924, + "cdr": 0.8813353180885315, + "framework": 2.219374895095825, + "cdr_fw_aligned": 2.579029083251953, + "cdr1": 1.228966474533081, + "cdr2": 0.29706627130508423, + "cdr3": 0.3640056550502777, + "cdr1_fw_aligned": 2.73246431350708, + "cdr2_fw_aligned": 3.1729576587677, + "cdr3_fw_aligned": 1.9520447254180908, + "num_residues": 208, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 964, + "num_gt_atoms": 900, + "num_aligned_atoms": 900 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 848, + "num_gt_atoms": 832, + "num_aligned_atoms": 832 + } +} \ No newline at end of file diff --git a/8vk1_F_E_D_sample_0_rmsd_backbone.json b/8vk1_F_E_D_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..ff166f4fb389539e3f4cb1fe946642fbd5fd48e8 --- /dev/null +++ b/8vk1_F_E_D_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8vk1_F_E_D_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 5.8897974491119385, + "cdr": 1.7619783878326416, + "framework": 5.603808641433716, + "cdr_fw_aligned": 8.500574588775635 + }, + "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": "F", + "total": 5.405766487121582, + "cdr": 2.8445394039154053, + "framework": 5.372227668762207, + "cdr_fw_aligned": 6.415438652038574, + "cdr1": 0.25844624638557434, + "cdr2": 0.2108689546585083, + "cdr3": 2.443779706954956, + "cdr1_fw_aligned": 8.290140151977539, + "cdr2_fw_aligned": 7.9482855796813965, + "cdr3_fw_aligned": 4.235269069671631, + "num_residues": 226, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "E", + "total": 6.373828411102295, + "cdr": 0.6794173717498779, + "framework": 5.835389614105225, + "cdr_fw_aligned": 10.585710525512695, + "cdr1": 0.6356806755065918, + "cdr2": 0.4190851151943207, + "cdr3": 0.5943102240562439, + "cdr1_fw_aligned": 12.114739418029785, + "cdr2_fw_aligned": 8.305113792419434, + "cdr3_fw_aligned": 10.155919075012207, + "num_residues": 210, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 928, + "num_gt_atoms": 904, + "num_aligned_atoms": 904 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 848, + "num_gt_atoms": 840, + "num_aligned_atoms": 840 + } +} \ No newline at end of file diff --git a/8vk1_F_E_D_sample_1_rmsd_backbone.json b/8vk1_F_E_D_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..db39cee4854dfa2bea8c6245e4d77ab074b4040d --- /dev/null +++ b/8vk1_F_E_D_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8vk1_F_E_D_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.9532723426818848, + "cdr": 0.991637259721756, + "framework": 2.887478232383728, + "cdr_fw_aligned": 3.852289915084839 + }, + "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": "F", + "total": 2.8933825492858887, + "cdr": 1.2728031873703003, + "framework": 2.8760666847229004, + "cdr_fw_aligned": 3.493074417114258, + "cdr1": 0.2543083131313324, + "cdr2": 0.2995516359806061, + "cdr3": 1.1674762964248657, + "cdr1_fw_aligned": 4.4076385498046875, + "cdr2_fw_aligned": 3.859424352645874, + "cdr3_fw_aligned": 2.7265846729278564, + "num_residues": 226, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "E", + "total": 3.013162136077881, + "cdr": 0.7104713320732117, + "framework": 2.8988897800445557, + "cdr_fw_aligned": 4.21150541305542, + "cdr1": 0.6197284460067749, + "cdr2": 0.47814181447029114, + "cdr3": 0.7770691514015198, + "cdr1_fw_aligned": 5.195591926574707, + "cdr2_fw_aligned": 3.7406389713287354, + "cdr3_fw_aligned": 3.0552666187286377, + "num_residues": 210, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 928, + "num_gt_atoms": 904, + "num_aligned_atoms": 904 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 848, + "num_gt_atoms": 840, + "num_aligned_atoms": 840 + } +} \ No newline at end of file diff --git a/8vsj_H_L_AB_sample_0_rmsd.json b/8vsj_H_L_AB_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..f4a74f5de7690d93cfc6bca4784638c8bb66cf4b --- /dev/null +++ b/8vsj_H_L_AB_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vsj_H_L_AB_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.191210925579071, + "cdr": 1.4606553316116333, + "framework": 1.0651153326034546, + "cdr_fw_aligned": 1.650612473487854 + }, + "num_pred_atoms": 3261, + "num_gt_atoms": 1727, + "num_aligned_atoms": 1654, + "alignment_coverage": { + "pred_coverage": 0.5072063784115302, + "gt_coverage": 0.9577301679212508, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.281659722328186, + "cdr": 1.8424062728881836, + "framework": 1.0627604722976685, + "cdr_fw_aligned": 2.0660345554351807, + "cdr1": 0.4329959452152252, + "cdr2": 0.2753157615661621, + "cdr3": 2.188849687576294, + "cdr1_fw_aligned": 0.6593287587165833, + "cdr2_fw_aligned": 0.9289867281913757, + "cdr3_fw_aligned": 2.81327223777771, + "num_residues": 117, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.100762128829956, + "cdr": 1.078904390335083, + "framework": 1.0674701929092407, + "cdr_fw_aligned": 1.2351903915405273, + "cdr1": 1.3940547704696655, + "cdr2": 0.3731372058391571, + "cdr3": 0.48495563864707947, + "cdr1_fw_aligned": 1.6930876970291138, + "cdr2_fw_aligned": 1.000733494758606, + "cdr3_fw_aligned": 0.5249395966529846, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1629, + "num_gt_atoms": 903, + "num_aligned_atoms": 859 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1632, + "num_gt_atoms": 824, + "num_aligned_atoms": 795 + } +} \ No newline at end of file diff --git a/8vsj_H_L_AB_sample_1_rmsd.json b/8vsj_H_L_AB_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..ca5a3af35d604bd874f0d88669378f38dd871b9a --- /dev/null +++ b/8vsj_H_L_AB_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vsj_H_L_AB_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.16981840133667, + "cdr": 1.415898323059082, + "framework": 1.058883547782898, + "cdr_fw_aligned": 1.594230592250824 + }, + "num_pred_atoms": 3261, + "num_gt_atoms": 1727, + "num_aligned_atoms": 1654, + "alignment_coverage": { + "pred_coverage": 0.5072063784115302, + "gt_coverage": 0.9577301679212508, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.2906620502471924, + "cdr": 1.811777114868164, + "framework": 1.0906517505645752, + "cdr_fw_aligned": 2.0464067459106445, + "cdr1": 0.5475908517837524, + "cdr2": 0.20881123840808868, + "cdr3": 1.8819072246551514, + "cdr1_fw_aligned": 1.0376341342926025, + "cdr2_fw_aligned": 0.8799921870231628, + "cdr3_fw_aligned": 2.726060152053833, + "num_residues": 117, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.0489747524261475, + "cdr": 1.02001953125, + "framework": 1.0271153450012207, + "cdr_fw_aligned": 1.1420544385910034, + "cdr1": 1.1630640029907227, + "cdr2": 0.5053082704544067, + "cdr3": 0.6711063385009766, + "cdr1_fw_aligned": 1.4083521366119385, + "cdr2_fw_aligned": 1.1253917217254639, + "cdr3_fw_aligned": 0.737143874168396, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1629, + "num_gt_atoms": 903, + "num_aligned_atoms": 859 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1632, + "num_gt_atoms": 824, + "num_aligned_atoms": 795 + } +} \ No newline at end of file diff --git a/8vsj_H_L_AB_sample_2_rmsd.json b/8vsj_H_L_AB_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..e666dc4fb62376a0fc731d0cfaa6fc5cd195ed38 --- /dev/null +++ b/8vsj_H_L_AB_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vsj_H_L_AB_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.3592234253883362, + "cdr": 2.045403480529785, + "framework": 1.0769625902175903, + "cdr_fw_aligned": 2.164255440235138 + }, + "num_pred_atoms": 3261, + "num_gt_atoms": 1727, + "num_aligned_atoms": 1654, + "alignment_coverage": { + "pred_coverage": 0.5072063784115302, + "gt_coverage": 0.9577301679212508, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.6611429452896118, + "cdr": 3.1076488494873047, + "framework": 1.1009780168533325, + "cdr_fw_aligned": 3.2401883602142334, + "cdr1": 0.4035334885120392, + "cdr2": 0.21304577589035034, + "cdr3": 3.90641450881958, + "cdr1_fw_aligned": 0.7023256421089172, + "cdr2_fw_aligned": 0.6604331135749817, + "cdr3_fw_aligned": 4.530935764312744, + "num_residues": 117, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.0573039054870605, + "cdr": 0.9831581115722656, + "framework": 1.0529471635818481, + "cdr_fw_aligned": 1.0883225202560425, + "cdr1": 1.188045859336853, + "cdr2": 0.5232318043708801, + "cdr3": 0.5475044846534729, + "cdr1_fw_aligned": 1.3824971914291382, + "cdr2_fw_aligned": 1.0511287450790405, + "cdr3_fw_aligned": 0.6261489987373352, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1629, + "num_gt_atoms": 903, + "num_aligned_atoms": 859 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1632, + "num_gt_atoms": 824, + "num_aligned_atoms": 795 + } +} \ No newline at end of file diff --git a/8vsj_H_L_AB_sample_3_rmsd.json b/8vsj_H_L_AB_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..586038af52d6eb5135b27a929e0fd44fc211f677 --- /dev/null +++ b/8vsj_H_L_AB_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vsj_H_L_AB_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.352752149105072, + "cdr": 1.8312726616859436, + "framework": 1.1536501049995422, + "cdr_fw_aligned": 1.9496731758117676 + }, + "num_pred_atoms": 3261, + "num_gt_atoms": 1727, + "num_aligned_atoms": 1654, + "alignment_coverage": { + "pred_coverage": 0.5072063784115302, + "gt_coverage": 0.9577301679212508, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.5073035955429077, + "cdr": 2.6938540935516357, + "framework": 1.0762900114059448, + "cdr_fw_aligned": 2.7946135997772217, + "cdr1": 0.3836868107318878, + "cdr2": 0.22871269285678864, + "cdr3": 3.5196566581726074, + "cdr1_fw_aligned": 0.7289832830429077, + "cdr2_fw_aligned": 0.8337948322296143, + "cdr3_fw_aligned": 3.875115156173706, + "num_residues": 117, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.1982007026672363, + "cdr": 0.9686912298202515, + "framework": 1.2310101985931396, + "cdr_fw_aligned": 1.1047327518463135, + "cdr1": 0.995333731174469, + "cdr2": 0.5124688744544983, + "cdr3": 0.7461382150650024, + "cdr1_fw_aligned": 1.2643108367919922, + "cdr2_fw_aligned": 1.1743407249450684, + "cdr3_fw_aligned": 0.8343636989593506, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1629, + "num_gt_atoms": 903, + "num_aligned_atoms": 859 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1632, + "num_gt_atoms": 824, + "num_aligned_atoms": 795 + } +} \ No newline at end of file diff --git a/8vuj_H_L_A_sample_2_rmsd_backbone.json b/8vuj_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..4be830b4bde68ea87359970a9ad39eb7cf356882 --- /dev/null +++ b/8vuj_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8vuj_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.3714459538459778, + "cdr": 1.7393954396247864, + "framework": 1.1206467747688293, + "cdr_fw_aligned": 2.1398417949676514 + }, + "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": 1.5897711515426636, + "cdr": 2.2252981662750244, + "framework": 1.201141595840454, + "cdr_fw_aligned": 2.7844109535217285, + "cdr1": 0.590703547000885, + "cdr2": 0.8958595991134644, + "cdr3": 2.2494378089904785, + "cdr1_fw_aligned": 1.156309962272644, + "cdr2_fw_aligned": 1.3454102277755737, + "cdr3_fw_aligned": 3.8884806632995605, + "num_residues": 117, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.153120756149292, + "cdr": 1.2534927129745483, + "framework": 1.0401519536972046, + "cdr_fw_aligned": 1.4952726364135742, + "cdr1": 0.9146372079849243, + "cdr2": 0.699511706829071, + "cdr3": 0.6648836731910706, + "cdr1_fw_aligned": 1.395878553390503, + "cdr2_fw_aligned": 1.8842347860336304, + "cdr3_fw_aligned": 1.2761050462722778, + "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/8vuj_H_L_A_sample_3_rmsd_backbone.json b/8vuj_H_L_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..0db66564b969fa2040277a47adf6d922f841613e --- /dev/null +++ b/8vuj_H_L_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8vuj_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.3397258520126343, + "cdr": 1.6052929162979126, + "framework": 1.1201174855232239, + "cdr_fw_aligned": 2.0335508584976196 + }, + "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": 1.4474989175796509, + "cdr": 1.7980471849441528, + "framework": 1.2067359685897827, + "cdr_fw_aligned": 2.2847626209259033, + "cdr1": 0.8622280955314636, + "cdr2": 0.8805798888206482, + "cdr3": 1.8918840885162354, + "cdr1_fw_aligned": 1.3011157512664795, + "cdr2_fw_aligned": 1.2255854606628418, + "cdr3_fw_aligned": 3.0782063007354736, + "num_residues": 117, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.2319527864456177, + "cdr": 1.4125386476516724, + "framework": 1.033499002456665, + "cdr_fw_aligned": 1.782339096069336, + "cdr1": 0.7641175985336304, + "cdr2": 0.7231501936912537, + "cdr3": 1.1015818119049072, + "cdr1_fw_aligned": 1.0724620819091797, + "cdr2_fw_aligned": 1.774534821510315, + "cdr3_fw_aligned": 2.474977493286133, + "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/8vul_H_L_A_sample_3_rmsd_backbone.json b/8vul_H_L_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..4cf522fea355a009cc511f9fbc73d9957de521f2 --- /dev/null +++ b/8vul_H_L_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8vul_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.1022697687149048, + "cdr": 1.343167245388031, + "framework": 0.9683343768119812, + "cdr_fw_aligned": 1.5096727013587952 + }, + "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": "H", + "total": 1.0784684419631958, + "cdr": 1.4760035276412964, + "framework": 0.8783552646636963, + "cdr_fw_aligned": 1.6866517066955566, + "cdr1": 0.7120295763015747, + "cdr2": 0.804114818572998, + "cdr3": 1.1412782669067383, + "cdr1_fw_aligned": 1.1518421173095703, + "cdr2_fw_aligned": 1.2618781328201294, + "cdr3_fw_aligned": 2.125603437423706, + "num_residues": 119, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.1260710954666138, + "cdr": 1.2103309631347656, + "framework": 1.0583134889602661, + "cdr_fw_aligned": 1.3326936960220337, + "cdr1": 0.7699739933013916, + "cdr2": 0.7199261784553528, + "cdr3": 0.9755740761756897, + "cdr1_fw_aligned": 1.0965689420700073, + "cdr2_fw_aligned": 1.394012451171875, + "cdr3_fw_aligned": 1.5731157064437866, + "num_residues": 109, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 476, + "num_gt_atoms": 476, + "num_aligned_atoms": 476 + }, + "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/8vun_G_I_C_sample_3_rmsd_backbone.json b/8vun_G_I_C_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..2e95dc0c02101b86c047c26bab7aff68fefc1dea --- /dev/null +++ b/8vun_G_I_C_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8vun_G_I_C_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.7404654026031494, + "cdr": 1.1137833893299103, + "framework": 1.7055073380470276, + "cdr_fw_aligned": 2.0982546210289 + }, + "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": "G", + "total": 2.249540090560913, + "cdr": 1.5345689058303833, + "framework": 2.1831488609313965, + "cdr_fw_aligned": 2.816103219985962, + "cdr1": 0.7633844614028931, + "cdr2": 1.1435434818267822, + "cdr3": 1.5618839263916016, + "cdr1_fw_aligned": 2.509653329849243, + "cdr2_fw_aligned": 2.5789549350738525, + "cdr3_fw_aligned": 3.0658907890319824, + "num_residues": 220, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "I", + "total": 1.2313907146453857, + "cdr": 0.6929978728294373, + "framework": 1.2278658151626587, + "cdr_fw_aligned": 1.3804060220718384, + "cdr1": 0.36190202832221985, + "cdr2": 0.5552138090133667, + "cdr3": 0.9274669885635376, + "cdr1_fw_aligned": 1.158074140548706, + "cdr2_fw_aligned": 1.6115878820419312, + "cdr3_fw_aligned": 1.550594449043274, + "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/8vuq_G_I_A_sample_0_rmsd.json b/8vuq_G_I_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..53bb1b3827588504d000fcaa54b632b1f24d9c4e --- /dev/null +++ b/8vuq_G_I_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vuq_G_I_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.8956013917922974, + "cdr": 1.6827051639556885, + "framework": 1.8309102058410645, + "cdr_fw_aligned": 2.4768360257148743 + }, + "num_pred_atoms": 3140, + "num_gt_atoms": 3171, + "num_aligned_atoms": 3077, + "alignment_coverage": { + "pred_coverage": 0.979936305732484, + "gt_coverage": 0.9703563544623147, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 2.259164571762085, + "cdr": 2.3761110305786133, + "framework": 2.154006242752075, + "cdr_fw_aligned": 3.142242908477783, + "cdr1": 1.0577231645584106, + "cdr2": 1.4604477882385254, + "cdr3": 2.7773990631103516, + "cdr1_fw_aligned": 2.5056419372558594, + "cdr2_fw_aligned": 3.0774664878845215, + "cdr3_fw_aligned": 3.4965579509735107, + "num_residues": 220, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "I", + "total": 1.5320382118225098, + "cdr": 0.9892992973327637, + "framework": 1.5078141689300537, + "cdr_fw_aligned": 1.8114291429519653, + "cdr1": 0.6255250573158264, + "cdr2": 0.6465157866477966, + "cdr3": 1.1538931131362915, + "cdr1_fw_aligned": 1.8513426780700684, + "cdr2_fw_aligned": 1.9422072172164917, + "cdr3_fw_aligned": 1.524256944656372, + "num_residues": 209, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1608, + "num_gt_atoms": 1617, + "num_aligned_atoms": 1570 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1532, + "num_gt_atoms": 1554, + "num_aligned_atoms": 1507 + } +} \ No newline at end of file diff --git a/8vuq_G_I_A_sample_1_rmsd.json b/8vuq_G_I_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..6fd63b3501925aad2a19f78a91eff0cdec33064d --- /dev/null +++ b/8vuq_G_I_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vuq_G_I_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.144796848297119, + "cdr": 1.5731294751167297, + "framework": 2.094787359237671, + "cdr_fw_aligned": 2.6547211408615112 + }, + "num_pred_atoms": 3140, + "num_gt_atoms": 3171, + "num_aligned_atoms": 3077, + "alignment_coverage": { + "pred_coverage": 0.979936305732484, + "gt_coverage": 0.9703563544623147, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 2.4699161052703857, + "cdr": 2.2019364833831787, + "framework": 2.3884735107421875, + "cdr_fw_aligned": 3.221052885055542, + "cdr1": 1.1142221689224243, + "cdr2": 1.0058457851409912, + "cdr3": 2.697597026824951, + "cdr1_fw_aligned": 2.6275601387023926, + "cdr2_fw_aligned": 2.8563969135284424, + "cdr3_fw_aligned": 3.683945417404175, + "num_residues": 220, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "I", + "total": 1.8196775913238525, + "cdr": 0.9443224668502808, + "framework": 1.8011012077331543, + "cdr_fw_aligned": 2.0883893966674805, + "cdr1": 0.6481335759162903, + "cdr2": 0.6324213743209839, + "cdr3": 1.2250096797943115, + "cdr1_fw_aligned": 2.2981085777282715, + "cdr2_fw_aligned": 1.8943986892700195, + "cdr3_fw_aligned": 1.811442255973816, + "num_residues": 209, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1608, + "num_gt_atoms": 1617, + "num_aligned_atoms": 1570 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1532, + "num_gt_atoms": 1554, + "num_aligned_atoms": 1507 + } +} \ No newline at end of file diff --git a/8vuq_G_I_A_sample_2_rmsd.json b/8vuq_G_I_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..541f8cc3802884f2246843fd75da8ebbe560bb4f --- /dev/null +++ b/8vuq_G_I_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vuq_G_I_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.956370770931244, + "cdr": 1.616367667913437, + "framework": 1.9240408539772034, + "cdr_fw_aligned": 2.19788134098053 + }, + "num_pred_atoms": 3140, + "num_gt_atoms": 3171, + "num_aligned_atoms": 3077, + "alignment_coverage": { + "pred_coverage": 0.979936305732484, + "gt_coverage": 0.9703563544623147, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 2.145569324493408, + "cdr": 2.30419659614563, + "framework": 2.0466206073760986, + "cdr_fw_aligned": 2.9396727085113525, + "cdr1": 1.1232000589370728, + "cdr2": 1.2762395143508911, + "cdr3": 2.847653388977051, + "cdr1_fw_aligned": 2.1744942665100098, + "cdr2_fw_aligned": 2.542053699493408, + "cdr3_fw_aligned": 3.4761252403259277, + "num_residues": 220, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "I", + "total": 1.7671722173690796, + "cdr": 0.9285387396812439, + "framework": 1.801461100578308, + "cdr_fw_aligned": 1.456089973449707, + "cdr1": 0.6274085640907288, + "cdr2": 0.69499671459198, + "cdr3": 1.0603375434875488, + "cdr1_fw_aligned": 1.5578482151031494, + "cdr2_fw_aligned": 1.3994381427764893, + "cdr3_fw_aligned": 1.2795158624649048, + "num_residues": 209, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1608, + "num_gt_atoms": 1617, + "num_aligned_atoms": 1570 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1532, + "num_gt_atoms": 1554, + "num_aligned_atoms": 1507 + } +} \ No newline at end of file diff --git a/8vuq_G_I_A_sample_3_rmsd.json b/8vuq_G_I_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..accf6797c67a320b1b7249580b57542838d974be --- /dev/null +++ b/8vuq_G_I_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vuq_G_I_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.8084514737129211, + "cdr": 1.755592167377472, + "framework": 1.7552162408828735, + "cdr_fw_aligned": 2.227269232273102 + }, + "num_pred_atoms": 3140, + "num_gt_atoms": 3171, + "num_aligned_atoms": 3077, + "alignment_coverage": { + "pred_coverage": 0.979936305732484, + "gt_coverage": 0.9703563544623147, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 2.178196430206299, + "cdr": 2.567387819290161, + "framework": 2.063722848892212, + "cdr_fw_aligned": 3.0564897060394287, + "cdr1": 1.039325475692749, + "cdr2": 1.3409442901611328, + "cdr3": 3.081901788711548, + "cdr1_fw_aligned": 2.3128364086151123, + "cdr2_fw_aligned": 2.7410953044891357, + "cdr3_fw_aligned": 3.557194232940674, + "num_residues": 220, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "I", + "total": 1.4387065172195435, + "cdr": 0.9437965154647827, + "framework": 1.4467096328735352, + "cdr_fw_aligned": 1.398048758506775, + "cdr1": 0.6327242851257324, + "cdr2": 0.667959451675415, + "cdr3": 1.153592824935913, + "cdr1_fw_aligned": 1.2481350898742676, + "cdr2_fw_aligned": 1.6526427268981934, + "cdr3_fw_aligned": 1.3608604669570923, + "num_residues": 209, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1608, + "num_gt_atoms": 1617, + "num_aligned_atoms": 1570 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1532, + "num_gt_atoms": 1554, + "num_aligned_atoms": 1507 + } +} \ No newline at end of file diff --git a/8vuq_G_I_A_sample_4_rmsd_backbone.json b/8vuq_G_I_A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..024b09a31123f1abb791896791acc3f536faac64 --- /dev/null +++ b/8vuq_G_I_A_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8vuq_G_I_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.469087302684784, + "cdr": 1.206426203250885, + "framework": 1.4031676054000854, + "cdr_fw_aligned": 1.9825299978256226 + }, + "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": "G", + "total": 1.7822847366333008, + "cdr": 1.53980553150177, + "framework": 1.6864559650421143, + "cdr_fw_aligned": 2.507166624069214, + "cdr1": 0.777224063873291, + "cdr2": 1.165390968322754, + "cdr3": 1.5846830606460571, + "cdr1_fw_aligned": 2.0781326293945312, + "cdr2_fw_aligned": 2.083017349243164, + "cdr3_fw_aligned": 2.8712055683135986, + "num_residues": 220, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "I", + "total": 1.155889868736267, + "cdr": 0.873046875, + "framework": 1.1198792457580566, + "cdr_fw_aligned": 1.4578933715820312, + "cdr1": 0.5302494764328003, + "cdr2": 0.5871914029121399, + "cdr3": 1.1435980796813965, + "cdr1_fw_aligned": 1.2733993530273438, + "cdr2_fw_aligned": 1.553255319595337, + "cdr3_fw_aligned": 1.7417311668395996, + "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/8vut_H_L_A_sample_1_rmsd_backbone.json b/8vut_H_L_A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..45480569575c1b793b53785b83de32c015f1ce7d --- /dev/null +++ b/8vut_H_L_A_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8vut_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.5590935945510864, + "cdr": 1.0971240997314453, + "framework": 2.4979960918426514, + "cdr_fw_aligned": 3.2813239097595215 + }, + "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": 3.0313384532928467, + "cdr": 1.4490058422088623, + "framework": 2.970297336578369, + "cdr_fw_aligned": 3.69296932220459, + "cdr1": 0.7210524082183838, + "cdr2": 1.033226728439331, + "cdr3": 1.5675305128097534, + "cdr1_fw_aligned": 4.051532745361328, + "cdr2_fw_aligned": 4.108340740203857, + "cdr3_fw_aligned": 3.2630019187927246, + "num_residues": 220, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 2.086848735809326, + "cdr": 0.7452423572540283, + "framework": 2.0256948471069336, + "cdr_fw_aligned": 2.869678497314453, + "cdr1": 0.5337028503417969, + "cdr2": 0.49777325987815857, + "cdr3": 0.881997287273407, + "cdr1_fw_aligned": 3.1400911808013916, + "cdr2_fw_aligned": 2.4341535568237305, + "cdr3_fw_aligned": 2.691420555114746, + "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/8vut_H_L_A_sample_4_rmsd.json b/8vut_H_L_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..c87ae912fe51a3ca581e2b331b8a99a14f1baff9 --- /dev/null +++ b/8vut_H_L_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vut_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.449689030647278, + "cdr": 1.642753928899765, + "framework": 2.390061855316162, + "cdr_fw_aligned": 3.146249771118164 + }, + "num_pred_atoms": 3140, + "num_gt_atoms": 3171, + "num_aligned_atoms": 3077, + "alignment_coverage": { + "pred_coverage": 0.979936305732484, + "gt_coverage": 0.9703563544623147, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.725202798843384, + "cdr": 2.3417201042175293, + "framework": 2.6566805839538574, + "cdr_fw_aligned": 3.4033970832824707, + "cdr1": 1.1588268280029297, + "cdr2": 1.1413687467575073, + "cdr3": 3.002690315246582, + "cdr1_fw_aligned": 3.401578426361084, + "cdr2_fw_aligned": 2.9793906211853027, + "cdr3_fw_aligned": 3.600189447402954, + "num_residues": 220, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 2.174175262451172, + "cdr": 0.9437877535820007, + "framework": 2.123443126678467, + "cdr_fw_aligned": 2.8891024589538574, + "cdr1": 0.7590454816818237, + "cdr2": 0.5230072736740112, + "cdr3": 1.067520022392273, + "cdr1_fw_aligned": 2.9172275066375732, + "cdr2_fw_aligned": 2.480750799179077, + "cdr3_fw_aligned": 3.284618616104126, + "num_residues": 209, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1608, + "num_gt_atoms": 1617, + "num_aligned_atoms": 1570 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1532, + "num_gt_atoms": 1554, + "num_aligned_atoms": 1507 + } +} \ No newline at end of file diff --git a/8vuy_H_L_A_sample_2_rmsd_backbone.json b/8vuy_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..8baff4ddc64ba948aeb276901af44cc7ddfcdd4c --- /dev/null +++ b/8vuy_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8vuy_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.150443434715271, + "cdr": 1.200047492980957, + "framework": 1.0441198647022247, + "cdr_fw_aligned": 1.544019103050232 + }, + "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": 1.2228446006774902, + "cdr": 1.2205498218536377, + "framework": 1.14316987991333, + "cdr_fw_aligned": 1.640040397644043, + "cdr1": 0.5643072724342346, + "cdr2": 0.4539729952812195, + "cdr3": 1.2357841730117798, + "cdr1_fw_aligned": 1.1696367263793945, + "cdr2_fw_aligned": 0.7389878034591675, + "cdr3_fw_aligned": 2.150662660598755, + "num_residues": 115, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.0780422687530518, + "cdr": 1.1795451641082764, + "framework": 0.9450698494911194, + "cdr_fw_aligned": 1.447997808456421, + "cdr1": 0.9366872906684875, + "cdr2": 0.5543541312217712, + "cdr3": 0.6986908912658691, + "cdr1_fw_aligned": 1.345613718032837, + "cdr2_fw_aligned": 1.4776222705841064, + "cdr3_fw_aligned": 1.562816858291626, + "num_residues": 108, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 460, + "num_gt_atoms": 460, + "num_aligned_atoms": 460 + }, + "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/8vvk_D_C_B_sample_0_rmsd.json b/8vvk_D_C_B_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..7f0c9a1927bb8c01095a2b37b66793ff0ce7a770 --- /dev/null +++ b/8vvk_D_C_B_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vvk_D_C_B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.288792908191681, + "cdr": 1.3915889263153076, + "framework": 1.2304295897483826, + "cdr_fw_aligned": 1.7620022296905518 + }, + "num_pred_atoms": 3204, + "num_gt_atoms": 3218, + "num_aligned_atoms": 3140, + "alignment_coverage": { + "pred_coverage": 0.9800249687890137, + "gt_coverage": 0.9757613424487259, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.5235967636108398, + "cdr": 1.8359516859054565, + "framework": 1.4207470417022705, + "cdr_fw_aligned": 2.3219902515411377, + "cdr1": 0.8955981731414795, + "cdr2": 0.31105440855026245, + "cdr3": 2.2296903133392334, + "cdr1_fw_aligned": 1.246728539466858, + "cdr2_fw_aligned": 0.9984997510910034, + "cdr3_fw_aligned": 3.175153970718384, + "num_residues": 223, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "C", + "total": 1.053989052772522, + "cdr": 0.9472261667251587, + "framework": 1.0401121377944946, + "cdr_fw_aligned": 1.2020142078399658, + "cdr1": 0.49898603558540344, + "cdr2": 0.3963510990142822, + "cdr3": 1.2562559843063354, + "cdr1_fw_aligned": 1.1175622940063477, + "cdr2_fw_aligned": 0.9343953728675842, + "cdr3_fw_aligned": 1.3992828130722046, + "num_residues": 210, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1644, + "num_gt_atoms": 1659, + "num_aligned_atoms": 1617 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1560, + "num_gt_atoms": 1559, + "num_aligned_atoms": 1523 + } +} \ No newline at end of file diff --git a/8vvk_D_C_B_sample_1_rmsd.json b/8vvk_D_C_B_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..3e5521b8674ba1d5b27a3e9729b880c23b3faf3b --- /dev/null +++ b/8vvk_D_C_B_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vvk_D_C_B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.108901858329773, + "cdr": 1.3727345764636993, + "framework": 2.042745530605316, + "cdr_fw_aligned": 2.895517945289612 + }, + "num_pred_atoms": 3204, + "num_gt_atoms": 3218, + "num_aligned_atoms": 3140, + "alignment_coverage": { + "pred_coverage": 0.9800249687890137, + "gt_coverage": 0.9757613424487259, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 2.228198528289795, + "cdr": 1.8821425437927246, + "framework": 2.1288866996765137, + "cdr_fw_aligned": 3.277453899383545, + "cdr1": 0.7033781409263611, + "cdr2": 0.2709338366985321, + "cdr3": 2.2419068813323975, + "cdr1_fw_aligned": 2.9964706897735596, + "cdr2_fw_aligned": 2.5312910079956055, + "cdr3_fw_aligned": 3.707320213317871, + "num_residues": 223, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "C", + "total": 1.989605188369751, + "cdr": 0.8633266091346741, + "framework": 1.9566043615341187, + "cdr_fw_aligned": 2.5135819911956787, + "cdr1": 0.35793524980545044, + "cdr2": 0.23845408856868744, + "cdr3": 1.2004115581512451, + "cdr1_fw_aligned": 2.892293691635132, + "cdr2_fw_aligned": 2.456101894378662, + "cdr3_fw_aligned": 2.1412174701690674, + "num_residues": 210, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1644, + "num_gt_atoms": 1659, + "num_aligned_atoms": 1617 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1560, + "num_gt_atoms": 1559, + "num_aligned_atoms": 1523 + } +} \ No newline at end of file diff --git a/8vvk_D_C_B_sample_2_rmsd.json b/8vvk_D_C_B_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..7821ade648c3a5ce7831a3de6f836b88f5a43055 --- /dev/null +++ b/8vvk_D_C_B_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vvk_D_C_B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.3832412362098694, + "cdr": 1.7138652205467224, + "framework": 1.2925435900688171, + "cdr_fw_aligned": 2.045425236225128 + }, + "num_pred_atoms": 3204, + "num_gt_atoms": 3218, + "num_aligned_atoms": 3140, + "alignment_coverage": { + "pred_coverage": 0.9800249687890137, + "gt_coverage": 0.9757613424487259, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.6953271627426147, + "cdr": 2.017188310623169, + "framework": 1.619648814201355, + "cdr_fw_aligned": 2.333575487136841, + "cdr1": 0.8765981197357178, + "cdr2": 0.30946314334869385, + "cdr3": 2.306833267211914, + "cdr1_fw_aligned": 1.3004748821258545, + "cdr2_fw_aligned": 0.8428813219070435, + "cdr3_fw_aligned": 3.1927506923675537, + "num_residues": 223, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "C", + "total": 1.071155309677124, + "cdr": 1.4105421304702759, + "framework": 0.9654383659362793, + "cdr_fw_aligned": 1.7572749853134155, + "cdr1": 0.4277331531047821, + "cdr2": 0.2574278712272644, + "cdr3": 1.4354684352874756, + "cdr1_fw_aligned": 0.5375416278839111, + "cdr2_fw_aligned": 0.4021074175834656, + "cdr3_fw_aligned": 2.716743230819702, + "num_residues": 210, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1644, + "num_gt_atoms": 1659, + "num_aligned_atoms": 1617 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1560, + "num_gt_atoms": 1559, + "num_aligned_atoms": 1523 + } +} \ No newline at end of file diff --git a/8vvk_D_C_B_sample_3_rmsd.json b/8vvk_D_C_B_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0a20fe4fa5c00008843e204d2a1969e93d323b44 --- /dev/null +++ b/8vvk_D_C_B_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vvk_D_C_B_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.5616633296012878, + "cdr": 1.5583266913890839, + "framework": 1.4410659074783325, + "cdr_fw_aligned": 2.5470455288887024 + }, + "num_pred_atoms": 3204, + "num_gt_atoms": 3218, + "num_aligned_atoms": 3140, + "alignment_coverage": { + "pred_coverage": 0.9800249687890137, + "gt_coverage": 0.9757613424487259, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.8496283292770386, + "cdr": 2.450568199157715, + "framework": 1.6230649948120117, + "cdr_fw_aligned": 3.5014286041259766, + "cdr1": 0.8015753626823425, + "cdr2": 0.3282467722892761, + "cdr3": 2.277411699295044, + "cdr1_fw_aligned": 1.3321571350097656, + "cdr2_fw_aligned": 1.4547713994979858, + "cdr3_fw_aligned": 4.938868045806885, + "num_residues": 223, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "C", + "total": 1.273698329925537, + "cdr": 0.6660851836204529, + "framework": 1.2590668201446533, + "cdr_fw_aligned": 1.5926624536514282, + "cdr1": 0.5129102468490601, + "cdr2": 0.3605251908302307, + "cdr3": 0.6201829314231873, + "cdr1_fw_aligned": 1.844179630279541, + "cdr2_fw_aligned": 1.2606281042099, + "cdr3_fw_aligned": 1.5113006830215454, + "num_residues": 210, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1644, + "num_gt_atoms": 1659, + "num_aligned_atoms": 1617 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1560, + "num_gt_atoms": 1559, + "num_aligned_atoms": 1523 + } +} \ No newline at end of file diff --git a/8vww_B_C_A_sample_4_rmsd.json b/8vww_B_C_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..345ae3a6eb95e5bc4d9db065bc78cf5d819bf07e --- /dev/null +++ b/8vww_B_C_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vww_B_C_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.4789531826972961, + "cdr": 1.5065675973892212, + "framework": 1.4025622606277466, + "cdr_fw_aligned": 1.7529451847076416 + }, + "num_pred_atoms": 3261, + "num_gt_atoms": 1756, + "num_aligned_atoms": 1669, + "alignment_coverage": { + "pred_coverage": 0.5118061944188899, + "gt_coverage": 0.9504555808656037, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.3987973928451538, + "cdr": 2.0050132274627686, + "framework": 1.1470921039581299, + "cdr_fw_aligned": 2.3209280967712402, + "cdr1": 1.0749515295028687, + "cdr2": 0.5981112718582153, + "cdr3": 2.1434450149536133, + "cdr1_fw_aligned": 1.327048659324646, + "cdr2_fw_aligned": 1.1044111251831055, + "cdr3_fw_aligned": 2.9569969177246094, + "num_residues": 122, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "C", + "total": 1.5591089725494385, + "cdr": 1.0081219673156738, + "framework": 1.6580324172973633, + "cdr_fw_aligned": 1.184962272644043, + "cdr1": 1.2156099081039429, + "cdr2": 0.82285475730896, + "cdr3": 0.6810856461524963, + "cdr1_fw_aligned": 1.452785611152649, + "cdr2_fw_aligned": 1.2798852920532227, + "cdr3_fw_aligned": 0.7502774000167847, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1669, + "num_gt_atoms": 951, + "num_aligned_atoms": 896 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1592, + "num_gt_atoms": 805, + "num_aligned_atoms": 773 + } +} \ No newline at end of file diff --git a/8vww_H_L_A_sample_0_rmsd_backbone.json b/8vww_H_L_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..ed3a76c4f31a858e1156268f0bd6e198353531e7 --- /dev/null +++ b/8vww_H_L_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8vww_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.5610390305519104, + "cdr": 2.3366119265556335, + "framework": 1.1156291961669922, + "cdr_fw_aligned": 3.421844005584717 + }, + "num_pred_atoms": 1760, + "num_gt_atoms": 1692, + "num_aligned_atoms": 1692, + "alignment_coverage": { + "pred_coverage": 0.9613636363636363, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.9728587865829468, + "cdr": 3.5404484272003174, + "framework": 1.1718108654022217, + "cdr_fw_aligned": 5.054746627807617, + "cdr1": 1.3276357650756836, + "cdr2": 0.671751856803894, + "cdr3": 2.642582893371582, + "cdr1_fw_aligned": 2.876060962677002, + "cdr2_fw_aligned": 5.226131916046143, + "cdr3_fw_aligned": 6.341963768005371, + "num_residues": 217, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.149219274520874, + "cdr": 1.1327754259109497, + "framework": 1.0594475269317627, + "cdr_fw_aligned": 1.7889413833618164, + "cdr1": 1.091965675354004, + "cdr2": 1.1714831590652466, + "cdr3": 0.5425305366516113, + "cdr1_fw_aligned": 1.9110547304153442, + "cdr2_fw_aligned": 1.7384445667266846, + "cdr3_fw_aligned": 1.6693246364593506, + "num_residues": 206, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 904, + "num_gt_atoms": 868, + "num_aligned_atoms": 868 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 824, + "num_aligned_atoms": 824 + } +} \ No newline at end of file diff --git a/8w0v_H_L_C_sample_4_rmsd_backbone.json b/8w0v_H_L_C_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..d65d9d919e46a0d31b6143d100f8b2ec7ead996b --- /dev/null +++ b/8w0v_H_L_C_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8w0v_H_L_C_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 0.9987951517105103, + "cdr": 1.5422382950782776, + "framework": 0.7529141753911972, + "cdr_fw_aligned": 2.1030546128749847 + }, + "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": 1.5227336883544922, + "cdr": 2.5268423557281494, + "framework": 1.1060802936553955, + "cdr_fw_aligned": 3.327329635620117, + "cdr1": 2.9009270668029785, + "cdr2": 0.28607800602912903, + "cdr3": 1.180105447769165, + "cdr1_fw_aligned": 4.797521591186523, + "cdr2_fw_aligned": 0.7725881934165955, + "cdr3_fw_aligned": 3.1261754035949707, + "num_residues": 224, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "L", + "total": 0.4748566150665283, + "cdr": 0.5576342344284058, + "framework": 0.3997480571269989, + "cdr_fw_aligned": 0.8787795901298523, + "cdr1": 0.306672066450119, + "cdr2": 0.1423902064561844, + "cdr3": 0.7647955417633057, + "cdr1_fw_aligned": 0.753470242023468, + "cdr2_fw_aligned": 0.47745659947395325, + "cdr3_fw_aligned": 1.1826680898666382, + "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/8w0w_H_L_C_sample_0_rmsd_backbone.json b/8w0w_H_L_C_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..386ce9a68e20949b8e00ca1902c14321c4bb3775 --- /dev/null +++ b/8w0w_H_L_C_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8w0w_H_L_C_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.8854337930679321, + "cdr": 1.2547033429145813, + "framework": 1.78331458568573, + "cdr_fw_aligned": 2.7333264350891113 + }, + "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": 2.1585681438446045, + "cdr": 1.852550983428955, + "framework": 2.066547155380249, + "cdr_fw_aligned": 2.854081869125366, + "cdr1": 2.2431249618530273, + "cdr2": 0.3338503837585449, + "cdr3": 0.9423050880432129, + "cdr1_fw_aligned": 3.5626659393310547, + "cdr2_fw_aligned": 3.075000762939453, + "cdr3_fw_aligned": 2.3802032470703125, + "num_residues": 224, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "L", + "total": 1.6122994422912598, + "cdr": 0.6568557024002075, + "framework": 1.500082015991211, + "cdr_fw_aligned": 2.6125710010528564, + "cdr1": 0.3260878622531891, + "cdr2": 0.13790364563465118, + "cdr3": 0.6473884582519531, + "cdr1_fw_aligned": 3.1284759044647217, + "cdr2_fw_aligned": 2.263664484024048, + "cdr3_fw_aligned": 2.1124088764190674, + "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/8w0w_H_L_C_sample_1_rmsd_backbone.json b/8w0w_H_L_C_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..ceb922ea392a2e6672163de3b80d05748ccc31df --- /dev/null +++ b/8w0w_H_L_C_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8w0w_H_L_C_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.0168095827102661, + "cdr": 1.001609444618225, + "framework": 0.9188871681690216, + "cdr_fw_aligned": 1.7231531739234924 + }, + "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": 1.2616889476776123, + "cdr": 1.430785894393921, + "framework": 1.1021308898925781, + "cdr_fw_aligned": 2.411627769470215, + "cdr1": 1.558968424797058, + "cdr2": 0.3228956460952759, + "cdr3": 0.8239299654960632, + "cdr1_fw_aligned": 2.8021275997161865, + "cdr2_fw_aligned": 1.1018356084823608, + "cdr3_fw_aligned": 2.578942060470581, + "num_residues": 224, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "L", + "total": 0.7719302177429199, + "cdr": 0.5724329948425293, + "framework": 0.7356434464454651, + "cdr_fw_aligned": 1.03467857837677, + "cdr1": 0.2955777943134308, + "cdr2": 0.16115154325962067, + "cdr3": 0.7130014300346375, + "cdr1_fw_aligned": 1.0184614658355713, + "cdr2_fw_aligned": 0.9745606184005737, + "cdr3_fw_aligned": 1.093195915222168, + "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_4_rmsd.json b/8w0y_A_B_D_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..b84d2afac43dcab1c2249facfc6e04884e800683 --- /dev/null +++ b/8w0y_A_B_D_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8w0y_A_B_D_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.6783989071846008, + "cdr": 2.484384298324585, + "framework": 1.5016425848007202, + "cdr_fw_aligned": 2.8241392374038696 + }, + "num_pred_atoms": 3379, + "num_gt_atoms": 3321, + "num_aligned_atoms": 3256, + "alignment_coverage": { + "pred_coverage": 0.9635986978395975, + "gt_coverage": 0.9804275820535984, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 1.948125958442688, + "cdr": 2.858991861343384, + "framework": 1.7723160982131958, + "cdr_fw_aligned": 3.1534767150878906, + "cdr1": 3.6004464626312256, + "cdr2": 1.2506657838821411, + "cdr3": 0.9908699989318848, + "cdr1_fw_aligned": 5.199735641479492, + "cdr2_fw_aligned": 2.118298292160034, + "cdr3_fw_aligned": 2.024505853652954, + "num_residues": 226, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "B", + "total": 1.4086718559265137, + "cdr": 2.109776735305786, + "framework": 1.2309690713882446, + "cdr_fw_aligned": 2.4948017597198486, + "cdr1": 1.4090831279754639, + "cdr2": 0.4152470827102661, + "cdr3": 2.5948612689971924, + "cdr1_fw_aligned": 2.366459846496582, + "cdr2_fw_aligned": 1.5870872735977173, + "cdr3_fw_aligned": 3.0285303592681885, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1762, + "num_gt_atoms": 1684, + "num_aligned_atoms": 1654 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1617, + "num_gt_atoms": 1637, + "num_aligned_atoms": 1602 + } +} \ No newline at end of file diff --git a/8w85_A_B_CD_sample_1_rmsd_backbone.json b/8w85_A_B_CD_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..96ef70df34e12c5dcef112ae8aa94423b4a517a4 --- /dev/null +++ b/8w85_A_B_CD_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8w85_A_B_CD_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.8027576208114624, + "cdr": 2.439742624759674, + "framework": 2.60554039478302, + "cdr_fw_aligned": 4.268252611160278 + }, + "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": 3.3397998809814453, + "cdr": 2.924856662750244, + "framework": 3.05535626411438, + "cdr_fw_aligned": 5.40215539932251, + "cdr1": 1.2956498861312866, + "cdr2": 0.30824050307273865, + "cdr3": 2.841177463531494, + "cdr1_fw_aligned": 5.629822254180908, + "cdr2_fw_aligned": 4.972599983215332, + "cdr3_fw_aligned": 5.478518009185791, + "num_residues": 211, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "B", + "total": 2.2657153606414795, + "cdr": 1.954628586769104, + "framework": 2.15572452545166, + "cdr_fw_aligned": 3.134349822998047, + "cdr1": 0.4012948274612427, + "cdr2": 2.0775880813598633, + "cdr3": 1.4841063022613525, + "cdr1_fw_aligned": 3.5501317977905273, + "cdr2_fw_aligned": 3.238529920578003, + "cdr3_fw_aligned": 2.3284664154052734, + "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/8w85_A_B_CD_sample_2_rmsd.json b/8w85_A_B_CD_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..6f92e25554e4b98e9d129e8dab07ac840c1d23b3 --- /dev/null +++ b/8w85_A_B_CD_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8w85_A_B_CD_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.3068763613700867, + "cdr": 2.5795018672943115, + "framework": 2.144091784954071, + "cdr_fw_aligned": 3.6109715700149536 + }, + "num_pred_atoms": 3253, + "num_gt_atoms": 3107, + "num_aligned_atoms": 3031, + "alignment_coverage": { + "pred_coverage": 0.9317553027974178, + "gt_coverage": 0.9755391052462182, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 2.6138434410095215, + "cdr": 2.9689674377441406, + "framework": 2.3765339851379395, + "cdr_fw_aligned": 4.509384632110596, + "cdr1": 0.6947967410087585, + "cdr2": 0.3303115963935852, + "cdr3": 3.476745843887329, + "cdr1_fw_aligned": 3.544421434402466, + "cdr2_fw_aligned": 3.5441091060638428, + "cdr3_fw_aligned": 5.890389442443848, + "num_residues": 211, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "B", + "total": 1.9999092817306519, + "cdr": 2.1900362968444824, + "framework": 1.9116495847702026, + "cdr_fw_aligned": 2.7125585079193115, + "cdr1": 0.7793150544166565, + "cdr2": 2.4464259147644043, + "cdr3": 1.371613621711731, + "cdr1_fw_aligned": 2.6560754776000977, + "cdr2_fw_aligned": 3.282914638519287, + "cdr3_fw_aligned": 2.2343780994415283, + "num_residues": 211, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1648, + "num_gt_atoms": 1559, + "num_aligned_atoms": 1520 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1605, + "num_gt_atoms": 1548, + "num_aligned_atoms": 1511 + } +} \ No newline at end of file diff --git a/8w85_A_B_CD_sample_3_rmsd.json b/8w85_A_B_CD_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..4e09b61ffed71db14b5dcfb0cfb864cec249ae9d --- /dev/null +++ b/8w85_A_B_CD_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8w85_A_B_CD_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.597536563873291, + "cdr": 2.518588900566101, + "framework": 2.4281609058380127, + "cdr_fw_aligned": 4.055042266845703 + }, + "num_pred_atoms": 3253, + "num_gt_atoms": 3107, + "num_aligned_atoms": 3031, + "alignment_coverage": { + "pred_coverage": 0.9317553027974178, + "gt_coverage": 0.9755391052462182, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 2.8893775939941406, + "cdr": 2.7398030757904053, + "framework": 2.6705873012542725, + "cdr_fw_aligned": 4.787843227386475, + "cdr1": 0.943985104560852, + "cdr2": 0.3208822011947632, + "cdr3": 3.551666736602783, + "cdr1_fw_aligned": 4.418329238891602, + "cdr2_fw_aligned": 4.153441429138184, + "cdr3_fw_aligned": 5.54431676864624, + "num_residues": 211, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "B", + "total": 2.3056955337524414, + "cdr": 2.297374725341797, + "framework": 2.185734510421753, + "cdr_fw_aligned": 3.3222413063049316, + "cdr1": 1.095976710319519, + "cdr2": 2.4664924144744873, + "cdr3": 1.5231493711471558, + "cdr1_fw_aligned": 3.445815324783325, + "cdr2_fw_aligned": 3.397125005722046, + "cdr3_fw_aligned": 3.0344064235687256, + "num_residues": 211, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1648, + "num_gt_atoms": 1559, + "num_aligned_atoms": 1520 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1605, + "num_gt_atoms": 1548, + "num_aligned_atoms": 1511 + } +} \ No newline at end of file diff --git a/8w86_A_B_CD_sample_0_rmsd.json b/8w86_A_B_CD_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..f7a3a3c71e2a548738345e20655c41aa9c90b519 --- /dev/null +++ b/8w86_A_B_CD_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8w86_A_B_CD_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.5625855326652527, + "cdr": 2.3276880383491516, + "framework": 1.3069496154785156, + "cdr_fw_aligned": 3.255473494529724 + }, + "num_pred_atoms": 3259, + "num_gt_atoms": 3133, + "num_aligned_atoms": 3048, + "alignment_coverage": { + "pred_coverage": 0.9352562135624425, + "gt_coverage": 0.972869454197255, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 1.613292932510376, + "cdr": 2.889789581298828, + "framework": 1.2885384559631348, + "cdr_fw_aligned": 3.606308937072754, + "cdr1": 0.5403007864952087, + "cdr2": 0.25752002000808716, + "cdr3": 3.458357572555542, + "cdr1_fw_aligned": 1.7590349912643433, + "cdr2_fw_aligned": 1.137207269668579, + "cdr3_fw_aligned": 5.616062164306641, + "num_residues": 211, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "B", + "total": 1.5118781328201294, + "cdr": 1.765586495399475, + "framework": 1.3253607749938965, + "cdr_fw_aligned": 2.9046380519866943, + "cdr1": 1.1412944793701172, + "cdr2": 0.44245830178260803, + "cdr3": 1.4716229438781738, + "cdr1_fw_aligned": 2.538085699081421, + "cdr2_fw_aligned": 1.4831990003585815, + "cdr3_fw_aligned": 4.137319564819336, + "num_residues": 211, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1648, + "num_gt_atoms": 1538, + "num_aligned_atoms": 1497 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1611, + "num_gt_atoms": 1595, + "num_aligned_atoms": 1551 + } +} \ No newline at end of file diff --git a/8w86_A_B_CD_sample_1_rmsd.json b/8w86_A_B_CD_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..91cc58243810fc0fcc3221a3524d07a6815de1cd --- /dev/null +++ b/8w86_A_B_CD_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8w86_A_B_CD_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.9291014671325684, + "cdr": 2.4500879049301147, + "framework": 1.60928612947464, + "cdr_fw_aligned": 4.114988803863525 + }, + "num_pred_atoms": 3259, + "num_gt_atoms": 3133, + "num_aligned_atoms": 3048, + "alignment_coverage": { + "pred_coverage": 0.9352562135624425, + "gt_coverage": 0.972869454197255, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 1.926185965538025, + "cdr": 3.1380491256713867, + "framework": 1.4998868703842163, + "cdr_fw_aligned": 4.541000843048096, + "cdr1": 0.9809240102767944, + "cdr2": 0.31672972440719604, + "cdr3": 3.4650869369506836, + "cdr1_fw_aligned": 2.935605764389038, + "cdr2_fw_aligned": 1.7219854593276978, + "cdr3_fw_aligned": 6.727789878845215, + "num_residues": 211, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "B", + "total": 1.9320169687271118, + "cdr": 1.7621266841888428, + "framework": 1.7186853885650635, + "cdr_fw_aligned": 3.688976764678955, + "cdr1": 1.190374493598938, + "cdr2": 0.4233594238758087, + "cdr3": 1.591344952583313, + "cdr1_fw_aligned": 3.715768814086914, + "cdr2_fw_aligned": 2.2936463356018066, + "cdr3_fw_aligned": 4.507568359375, + "num_residues": 211, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1648, + "num_gt_atoms": 1538, + "num_aligned_atoms": 1497 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1611, + "num_gt_atoms": 1595, + "num_aligned_atoms": 1551 + } +} \ No newline at end of file diff --git a/8w86_A_B_CD_sample_2_rmsd_backbone.json b/8w86_A_B_CD_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..a0e901041e1265cebc7160b877ce891a34fbe214 --- /dev/null +++ b/8w86_A_B_CD_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8w86_A_B_CD_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.8289912343025208, + "cdr": 2.154486835002899, + "framework": 1.4680699110031128, + "cdr_fw_aligned": 3.9717235565185547 + }, + "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": 1.8475618362426758, + "cdr": 2.8435394763946533, + "framework": 1.3846670389175415, + "cdr_fw_aligned": 4.325480937957764, + "cdr1": 0.9435640573501587, + "cdr2": 0.23291416466236115, + "cdr3": 2.747398614883423, + "cdr1_fw_aligned": 3.0388846397399902, + "cdr2_fw_aligned": 2.0307600498199463, + "cdr3_fw_aligned": 6.254917621612549, + "num_residues": 211, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "B", + "total": 1.8104206323623657, + "cdr": 1.465434193611145, + "framework": 1.551472783088684, + "cdr_fw_aligned": 3.6179661750793457, + "cdr1": 0.2874176502227783, + "cdr2": 0.2158827930688858, + "cdr3": 1.3972944021224976, + "cdr1_fw_aligned": 3.6590378284454346, + "cdr2_fw_aligned": 2.1710636615753174, + "cdr3_fw_aligned": 4.473013401031494, + "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/8w86_A_B_CD_sample_3_rmsd_backbone.json b/8w86_A_B_CD_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..cbb9a08e7826412bd9daeb42ca4a779832bfaa75 --- /dev/null +++ b/8w86_A_B_CD_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8w86_A_B_CD_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.1202686727046967, + "cdr": 2.1824933886528015, + "framework": 0.7903890907764435, + "cdr_fw_aligned": 2.5561483502388 + }, + "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": 1.4994465112686157, + "cdr": 3.018193483352661, + "framework": 1.0194000005722046, + "cdr_fw_aligned": 3.607445478439331, + "cdr1": 0.8347599506378174, + "cdr2": 0.26672717928886414, + "cdr3": 2.7146711349487305, + "cdr1_fw_aligned": 2.0093905925750732, + "cdr2_fw_aligned": 1.7657866477966309, + "cdr3_fw_aligned": 5.423229217529297, + "num_residues": 211, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "B", + "total": 0.7410908341407776, + "cdr": 1.346793293952942, + "framework": 0.5613781809806824, + "cdr_fw_aligned": 1.504851222038269, + "cdr1": 0.30906352400779724, + "cdr2": 0.24163584411144257, + "cdr3": 1.3490105867385864, + "cdr1_fw_aligned": 0.769848108291626, + "cdr2_fw_aligned": 1.0657212734222412, + "cdr3_fw_aligned": 2.3560914993286133, + "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/8w9j_H_L_C_sample_4_rmsd.json b/8w9j_H_L_C_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..38a321258bacf0b01ec10597cd3904f8180c7e0a --- /dev/null +++ b/8w9j_H_L_C_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8w9j_H_L_C_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.2590113878250122, + "cdr": 1.9998168349266052, + "framework": 1.0427404046058655, + "cdr_fw_aligned": 2.267727792263031 + }, + "num_pred_atoms": 3284, + "num_gt_atoms": 3315, + "num_aligned_atoms": 3231, + "alignment_coverage": { + "pred_coverage": 0.9838611449451888, + "gt_coverage": 0.9746606334841629, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.3906004428863525, + "cdr": 2.9739561080932617, + "framework": 0.9520095586776733, + "cdr_fw_aligned": 3.431126594543457, + "cdr1": 0.7982279062271118, + "cdr2": 0.8259941339492798, + "cdr3": 3.7362759113311768, + "cdr1_fw_aligned": 1.1069608926773071, + "cdr2_fw_aligned": 0.9761517643928528, + "cdr3_fw_aligned": 4.887619495391846, + "num_residues": 218, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 1.1274223327636719, + "cdr": 1.0256775617599487, + "framework": 1.1334712505340576, + "cdr_fw_aligned": 1.104328989982605, + "cdr1": 1.1891751289367676, + "cdr2": 0.5458126664161682, + "cdr3": 0.6077736616134644, + "cdr1_fw_aligned": 1.413215160369873, + "cdr2_fw_aligned": 0.7529524564743042, + "cdr3_fw_aligned": 0.6592414975166321, + "num_residues": 216, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1644, + "num_gt_atoms": 1651, + "num_aligned_atoms": 1603 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1640, + "num_gt_atoms": 1664, + "num_aligned_atoms": 1628 + } +} \ No newline at end of file diff --git a/8w9j_H_L_C_sample_4_rmsd_backbone.json b/8w9j_H_L_C_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..eeab5180960a4a4bd4fc71e067b69b5d8d07e504 --- /dev/null +++ b/8w9j_H_L_C_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8w9j_H_L_C_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.0055145025253296, + "cdr": 1.6661199033260345, + "framework": 0.6523654460906982, + "cdr_fw_aligned": 2.1297985315322876 + }, + "num_pred_atoms": 1756, + "num_gt_atoms": 1736, + "num_aligned_atoms": 1736, + "alignment_coverage": { + "pred_coverage": 0.9886104783599089, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.2797542810440063, + "cdr": 2.6746246814727783, + "framework": 0.5753748416900635, + "cdr_fw_aligned": 3.49491548538208, + "cdr1": 0.27502351999282837, + "cdr2": 0.1290610432624817, + "cdr3": 2.785949230194092, + "cdr1_fw_aligned": 0.8438637852668762, + "cdr2_fw_aligned": 0.5998839735984802, + "cdr3_fw_aligned": 4.886646270751953, + "num_residues": 218, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 0.7312747240066528, + "cdr": 0.6576151251792908, + "framework": 0.729356050491333, + "cdr_fw_aligned": 0.7646815776824951, + "cdr1": 0.761225163936615, + "cdr2": 0.41665372252464294, + "cdr3": 0.27084723114967346, + "cdr1_fw_aligned": 0.9830959439277649, + "cdr2_fw_aligned": 0.588822066783905, + "cdr3_fw_aligned": 0.36559683084487915, + "num_residues": 216, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 892, + "num_gt_atoms": 872, + "num_aligned_atoms": 872 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 864, + "num_gt_atoms": 864, + "num_aligned_atoms": 864 + } +} \ No newline at end of file diff --git a/8wej_H_L_B_sample_4_rmsd_backbone.json b/8wej_H_L_B_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..0ed9387a37841f4f66fccec63227c6c3a63e1d4e --- /dev/null +++ b/8wej_H_L_B_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8wej_H_L_B_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 0.6416526138782501, + "cdr": 0.8667206168174744, + "framework": 0.5457011014223099, + "cdr_fw_aligned": 0.9252608716487885 + }, + "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": 0.7762997150421143, + "cdr": 1.254068374633789, + "framework": 0.5932976007461548, + "cdr_fw_aligned": 1.2938653230667114, + "cdr1": 0.9539095163345337, + "cdr2": 0.31915798783302307, + "cdr3": 1.3887759447097778, + "cdr1_fw_aligned": 1.001198410987854, + "cdr2_fw_aligned": 0.4730008840560913, + "cdr3_fw_aligned": 1.7136558294296265, + "num_residues": 119, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 0.507005512714386, + "cdr": 0.47937285900115967, + "framework": 0.49810460209846497, + "cdr_fw_aligned": 0.5566564202308655, + "cdr1": 0.5327095985412598, + "cdr2": 0.38402044773101807, + "cdr3": 0.3432181775569916, + "cdr1_fw_aligned": 0.6557087302207947, + "cdr2_fw_aligned": 0.5575535893440247, + "cdr3_fw_aligned": 0.4028833210468292, + "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/8wnp_B_A_E_sample_0_rmsd.json b/8wnp_B_A_E_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..2083528b8dc7d4995f1acb1301224739f7657f21 --- /dev/null +++ b/8wnp_B_A_E_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8wnp_B_A_E_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 4.89662504196167, + "cdr": 0.9972991645336151, + "framework": 4.747255086898804, + "cdr_fw_aligned": 6.924083709716797 + }, + "num_pred_atoms": 3273, + "num_gt_atoms": 3314, + "num_aligned_atoms": 3252, + "alignment_coverage": { + "pred_coverage": 0.9935838680109991, + "gt_coverage": 0.9812914906457453, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 5.408141613006592, + "cdr": 0.9190779328346252, + "framework": 5.272643089294434, + "cdr_fw_aligned": 7.379721641540527, + "cdr1": 0.6544111967086792, + "cdr2": 0.757765531539917, + "cdr3": 0.6817470788955688, + "cdr1_fw_aligned": 8.748406410217285, + "cdr2_fw_aligned": 7.100843906402588, + "cdr3_fw_aligned": 6.240767478942871, + "num_residues": 224, + "num_cdr_residues": 19 + }, + "light_chain": { + "chain_id": "A", + "total": 4.385108470916748, + "cdr": 1.075520396232605, + "framework": 4.221867084503174, + "cdr_fw_aligned": 6.468445777893066, + "cdr1": 1.058098316192627, + "cdr2": 0.511591374874115, + "cdr3": 0.8840034604072571, + "cdr1_fw_aligned": 6.857118129730225, + "cdr2_fw_aligned": 6.560461044311523, + "cdr3_fw_aligned": 5.877148151397705, + "num_residues": 215, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1651, + "num_gt_atoms": 1672, + "num_aligned_atoms": 1641 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1622, + "num_gt_atoms": 1642, + "num_aligned_atoms": 1611 + } +} \ No newline at end of file diff --git a/8wnp_B_A_E_sample_0_rmsd_backbone.json b/8wnp_B_A_E_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..d576be6a5363c8b5a94d081f9fc154b8da671d51 --- /dev/null +++ b/8wnp_B_A_E_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8wnp_B_A_E_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 4.724509000778198, + "cdr": 0.7619218230247498, + "framework": 4.5477845668792725, + "cdr_fw_aligned": 6.833619117736816 + }, + "num_pred_atoms": 1756, + "num_gt_atoms": 1756, + "num_aligned_atoms": 1756, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "B", + "total": 5.272813320159912, + "cdr": 0.7785491943359375, + "framework": 5.07694673538208, + "cdr_fw_aligned": 7.595912933349609, + "cdr1": 0.44563421607017517, + "cdr2": 0.37974852323532104, + "cdr3": 0.6169562935829163, + "cdr1_fw_aligned": 8.977839469909668, + "cdr2_fw_aligned": 7.536491394042969, + "cdr3_fw_aligned": 5.9527997970581055, + "num_residues": 224, + "num_cdr_residues": 19 + }, + "light_chain": { + "chain_id": "A", + "total": 4.176204681396484, + "cdr": 0.745294451713562, + "framework": 4.018622398376465, + "cdr_fw_aligned": 6.071325302124023, + "cdr1": 0.6674593687057495, + "cdr2": 0.45636996626853943, + "cdr3": 0.5089447498321533, + "cdr1_fw_aligned": 6.378544807434082, + "cdr2_fw_aligned": 6.42507791519165, + "cdr3_fw_aligned": 5.361732482910156, + "num_residues": 215, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 896, + "num_gt_atoms": 896, + "num_aligned_atoms": 896 + }, + "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/8wnp_B_A_E_sample_1_rmsd.json b/8wnp_B_A_E_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0d453e95780c56a5fac65833525ca6ff0686615f --- /dev/null +++ b/8wnp_B_A_E_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8wnp_B_A_E_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 5.600452899932861, + "cdr": 1.0766031742095947, + "framework": 5.422468662261963, + "cdr_fw_aligned": 7.989860534667969 + }, + "num_pred_atoms": 3273, + "num_gt_atoms": 3314, + "num_aligned_atoms": 3252, + "alignment_coverage": { + "pred_coverage": 0.9935838680109991, + "gt_coverage": 0.9812914906457453, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 6.4143757820129395, + "cdr": 1.0042238235473633, + "framework": 6.247129917144775, + "cdr_fw_aligned": 8.826934814453125, + "cdr1": 0.5901826620101929, + "cdr2": 0.6365240216255188, + "cdr3": 0.8728135824203491, + "cdr1_fw_aligned": 10.607247352600098, + "cdr2_fw_aligned": 8.162408828735352, + "cdr3_fw_aligned": 7.545974254608154, + "num_residues": 224, + "num_cdr_residues": 19 + }, + "light_chain": { + "chain_id": "A", + "total": 4.786530017852783, + "cdr": 1.1489825248718262, + "framework": 4.59780740737915, + "cdr_fw_aligned": 7.1527862548828125, + "cdr1": 1.2335779666900635, + "cdr2": 0.4862416684627533, + "cdr3": 0.9069515466690063, + "cdr1_fw_aligned": 7.639103889465332, + "cdr2_fw_aligned": 7.068687438964844, + "cdr3_fw_aligned": 6.541266918182373, + "num_residues": 215, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1651, + "num_gt_atoms": 1672, + "num_aligned_atoms": 1641 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1622, + "num_gt_atoms": 1642, + "num_aligned_atoms": 1611 + } +} \ No newline at end of file diff --git a/8wnp_B_A_E_sample_1_rmsd_backbone.json b/8wnp_B_A_E_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..71c09ad651711f85a86b498df1ec20018be7979a --- /dev/null +++ b/8wnp_B_A_E_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8wnp_B_A_E_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 5.407660245895386, + "cdr": 0.8248904645442963, + "framework": 5.197563648223877, + "cdr_fw_aligned": 7.885501384735107 + }, + "num_pred_atoms": 1756, + "num_gt_atoms": 1756, + "num_aligned_atoms": 1756, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "B", + "total": 6.260301113128662, + "cdr": 0.9236622452735901, + "framework": 6.01932954788208, + "cdr_fw_aligned": 9.099501609802246, + "cdr1": 0.39819997549057007, + "cdr2": 0.5145161747932434, + "cdr3": 0.7656142115592957, + "cdr1_fw_aligned": 10.935295104980469, + "cdr2_fw_aligned": 8.683391571044922, + "cdr3_fw_aligned": 7.162831783294678, + "num_residues": 224, + "num_cdr_residues": 19 + }, + "light_chain": { + "chain_id": "A", + "total": 4.555019378662109, + "cdr": 0.7261186838150024, + "framework": 4.375797748565674, + "cdr_fw_aligned": 6.671501159667969, + "cdr1": 0.6616430282592773, + "cdr2": 0.44123515486717224, + "cdr3": 0.5299956202507019, + "cdr1_fw_aligned": 7.1076340675354, + "cdr2_fw_aligned": 6.917464256286621, + "cdr3_fw_aligned": 5.879093647003174, + "num_residues": 215, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 896, + "num_gt_atoms": 896, + "num_aligned_atoms": 896 + }, + "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/8wnp_B_A_E_sample_2_rmsd.json b/8wnp_B_A_E_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..9539be9aeb71adc094820eee4e91bd20137e6884 --- /dev/null +++ b/8wnp_B_A_E_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8wnp_B_A_E_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 4.424746155738831, + "cdr": 1.0995123982429504, + "framework": 4.31011700630188, + "cdr_fw_aligned": 6.057960271835327 + }, + "num_pred_atoms": 3273, + "num_gt_atoms": 3314, + "num_aligned_atoms": 3252, + "alignment_coverage": { + "pred_coverage": 0.9935838680109991, + "gt_coverage": 0.9812914906457453, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 5.087396144866943, + "cdr": 1.1665316820144653, + "framework": 4.969787120819092, + "cdr_fw_aligned": 6.816183567047119, + "cdr1": 0.5810664296150208, + "cdr2": 0.6605429649353027, + "cdr3": 0.8001143932342529, + "cdr1_fw_aligned": 8.207608222961426, + "cdr2_fw_aligned": 6.4909586906433105, + "cdr3_fw_aligned": 5.66642427444458, + "num_residues": 224, + "num_cdr_residues": 19 + }, + "light_chain": { + "chain_id": "A", + "total": 3.7620961666107178, + "cdr": 1.0324931144714355, + "framework": 3.650446891784668, + "cdr_fw_aligned": 5.299736976623535, + "cdr1": 1.0278773307800293, + "cdr2": 0.4998765289783478, + "cdr3": 0.9033165574073792, + "cdr1_fw_aligned": 5.457015037536621, + "cdr2_fw_aligned": 5.5720319747924805, + "cdr3_fw_aligned": 4.911096096038818, + "num_residues": 215, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1651, + "num_gt_atoms": 1672, + "num_aligned_atoms": 1641 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1622, + "num_gt_atoms": 1642, + "num_aligned_atoms": 1611 + } +} \ No newline at end of file diff --git a/8wnp_B_A_E_sample_3_rmsd.json b/8wnp_B_A_E_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..c7b85522a01c8043db65ef21d3b7a778389ed5f7 --- /dev/null +++ b/8wnp_B_A_E_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8wnp_B_A_E_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 5.640110731124878, + "cdr": 1.0223689377307892, + "framework": 5.42601752281189, + "cdr_fw_aligned": 8.396018028259277 + }, + "num_pred_atoms": 3273, + "num_gt_atoms": 3314, + "num_aligned_atoms": 3252, + "alignment_coverage": { + "pred_coverage": 0.9935838680109991, + "gt_coverage": 0.9812914906457453, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 6.445252895355225, + "cdr": 0.8794826865196228, + "framework": 6.242347240447998, + "cdr_fw_aligned": 9.275321960449219, + "cdr1": 0.6188499927520752, + "cdr2": 0.7054700255393982, + "cdr3": 0.6201009750366211, + "cdr1_fw_aligned": 11.02510929107666, + "cdr2_fw_aligned": 9.203875541687012, + "cdr3_fw_aligned": 7.588005065917969, + "num_residues": 224, + "num_cdr_residues": 19 + }, + "light_chain": { + "chain_id": "A", + "total": 4.834968566894531, + "cdr": 1.1652551889419556, + "framework": 4.609687805175781, + "cdr_fw_aligned": 7.516714096069336, + "cdr1": 1.1430503129959106, + "cdr2": 0.4803113043308258, + "cdr3": 0.9757325649261475, + "cdr1_fw_aligned": 8.002158164978027, + "cdr2_fw_aligned": 7.272106647491455, + "cdr3_fw_aligned": 7.013535499572754, + "num_residues": 215, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1651, + "num_gt_atoms": 1672, + "num_aligned_atoms": 1641 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1622, + "num_gt_atoms": 1642, + "num_aligned_atoms": 1611 + } +} \ No newline at end of file diff --git a/8wsn_E_F_A_sample_2_rmsd_backbone.json b/8wsn_E_F_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..d13ddb64773b4f891a80cdecff2104e94b28bd9f --- /dev/null +++ b/8wsn_E_F_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8wsn_E_F_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.2623361349105835, + "cdr": 1.56092369556427, + "framework": 1.0675667822360992, + "cdr_fw_aligned": 2.186395764350891 + }, + "num_pred_atoms": 1768, + "num_gt_atoms": 1700, + "num_aligned_atoms": 1700, + "alignment_coverage": { + "pred_coverage": 0.9615384615384616, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.2711776494979858, + "cdr": 1.3738811016082764, + "framework": 1.1441576480865479, + "cdr_fw_aligned": 2.000614881515503, + "cdr1": 0.4049186110496521, + "cdr2": 0.3321876525878906, + "cdr3": 1.2517794370651245, + "cdr1_fw_aligned": 1.9684456586837769, + "cdr2_fw_aligned": 1.8760061264038086, + "cdr3_fw_aligned": 2.072230577468872, + "num_residues": 214, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "F", + "total": 1.2534946203231812, + "cdr": 1.7479662895202637, + "framework": 0.9909759163856506, + "cdr_fw_aligned": 2.3721766471862793, + "cdr1": 0.3618864119052887, + "cdr2": 0.22015921771526337, + "cdr3": 2.288386821746826, + "cdr1_fw_aligned": 2.213876485824585, + "cdr2_fw_aligned": 1.2336523532867432, + "cdr3_fw_aligned": 3.049516439437866, + "num_residues": 211, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 908, + "num_gt_atoms": 856, + "num_aligned_atoms": 856 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 860, + "num_gt_atoms": 844, + "num_aligned_atoms": 844 + } +} \ No newline at end of file diff --git a/8wsn_E_F_A_sample_3_rmsd_backbone.json b/8wsn_E_F_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..bde9c620e28e590341a29462f0a82fdaf57a0103 --- /dev/null +++ b/8wsn_E_F_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8wsn_E_F_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.9832974672317505, + "cdr": 1.6465248465538025, + "framework": 2.595981478691101, + "cdr_fw_aligned": 5.715339422225952 + }, + "num_pred_atoms": 1768, + "num_gt_atoms": 1700, + "num_aligned_atoms": 1700, + "alignment_coverage": { + "pred_coverage": 0.9615384615384616, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 3.118878126144409, + "cdr": 1.8650250434875488, + "framework": 2.7269363403320312, + "cdr_fw_aligned": 5.999507427215576, + "cdr1": 0.44239330291748047, + "cdr2": 0.3636605143547058, + "cdr3": 1.4985181093215942, + "cdr1_fw_aligned": 5.179234504699707, + "cdr2_fw_aligned": 4.743782997131348, + "cdr3_fw_aligned": 6.867156505584717, + "num_residues": 214, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "F", + "total": 2.847716808319092, + "cdr": 1.4280246496200562, + "framework": 2.465026617050171, + "cdr_fw_aligned": 5.431171417236328, + "cdr1": 0.2780262231826782, + "cdr2": 0.19788748025894165, + "cdr3": 2.000962972640991, + "cdr1_fw_aligned": 4.9656829833984375, + "cdr2_fw_aligned": 3.888761520385742, + "cdr3_fw_aligned": 6.699528694152832, + "num_residues": 211, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 908, + "num_gt_atoms": 856, + "num_aligned_atoms": 856 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 860, + "num_gt_atoms": 844, + "num_aligned_atoms": 844 + } +} \ No newline at end of file diff --git a/8wz3_D_F_A_sample_0_rmsd_backbone.json b/8wz3_D_F_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..740e93d81288648b61ff97802d96b1afeda26b0d --- /dev/null +++ b/8wz3_D_F_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8wz3_D_F_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 0.8138222694396973, + "cdr": 0.9966516494750977, + "framework": 0.7107254266738892, + "cdr_fw_aligned": 1.1861557960510254 + }, + "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": 0.8156688809394836, + "cdr": 1.1653027534484863, + "framework": 0.6368575692176819, + "cdr_fw_aligned": 1.4513007402420044, + "cdr1": 0.3972756564617157, + "cdr2": 0.4108419120311737, + "cdr3": 1.0380902290344238, + "cdr1_fw_aligned": 0.6562929749488831, + "cdr2_fw_aligned": 0.717959463596344, + "cdr3_fw_aligned": 2.268332004547119, + "num_residues": 116, + "num_cdr_residues": 20 + }, + "light_chain": { + "chain_id": "F", + "total": 0.8119756579399109, + "cdr": 0.828000545501709, + "framework": 0.7845932841300964, + "cdr_fw_aligned": 0.9210108518600464, + "cdr1": 0.6458690166473389, + "cdr2": 1.0290178060531616, + "cdr3": 0.4712580740451813, + "cdr1_fw_aligned": 0.8059023022651672, + "cdr2_fw_aligned": 1.2395809888839722, + "cdr3_fw_aligned": 0.7455462217330933, + "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/8wz3_D_F_A_sample_1_rmsd_backbone.json b/8wz3_D_F_A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..59297abf4bc7020aa41f85b5cd62e8d101d8a39e --- /dev/null +++ b/8wz3_D_F_A_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8wz3_D_F_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 0.8650850057601929, + "cdr": 1.1382797956466675, + "framework": 0.7492427825927734, + "cdr_fw_aligned": 1.2546888589859009 + }, + "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": 0.8996413946151733, + "cdr": 1.4804987907409668, + "framework": 0.6682533025741577, + "cdr_fw_aligned": 1.6548094749450684, + "cdr1": 0.34173768758773804, + "cdr2": 0.42988917231559753, + "cdr3": 1.1964051723480225, + "cdr1_fw_aligned": 0.6866380572319031, + "cdr2_fw_aligned": 0.6423433423042297, + "cdr3_fw_aligned": 2.6455373764038086, + "num_residues": 116, + "num_cdr_residues": 20 + }, + "light_chain": { + "chain_id": "F", + "total": 0.8305286169052124, + "cdr": 0.7960608005523682, + "framework": 0.8302322626113892, + "cdr_fw_aligned": 0.8545682430267334, + "cdr1": 0.6330320239067078, + "cdr2": 1.052217721939087, + "cdr3": 0.4493718445301056, + "cdr1_fw_aligned": 0.7667633295059204, + "cdr2_fw_aligned": 1.1789523363113403, + "cdr3_fw_aligned": 0.625462532043457, + "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_4_rmsd.json b/8wz4_H_L_C_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..4d665d95ac9216672378695993fda69420988473 --- /dev/null +++ b/8wz4_H_L_C_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8wz4_H_L_C_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.360694706439972, + "cdr": 1.6151907444000244, + "framework": 1.2783758044242859, + "cdr_fw_aligned": 1.7832764983177185 + }, + "num_pred_atoms": 1671, + "num_gt_atoms": 1754, + "num_aligned_atoms": 1658, + "alignment_coverage": { + "pred_coverage": 0.9922202274087373, + "gt_coverage": 0.9452679589509693, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.377349615097046, + "cdr": 1.8591097593307495, + "framework": 1.2459245920181274, + "cdr_fw_aligned": 2.067570447921753, + "cdr1": 0.9702394008636475, + "cdr2": 0.6679876446723938, + "cdr3": 1.466887354850769, + "cdr1_fw_aligned": 1.193015694618225, + "cdr2_fw_aligned": 0.8574414849281311, + "cdr3_fw_aligned": 3.252708673477173, + "num_residues": 116, + "num_cdr_residues": 20 + }, + "light_chain": { + "chain_id": "L", + "total": 1.344039797782898, + "cdr": 1.3712717294692993, + "framework": 1.3108270168304443, + "cdr_fw_aligned": 1.498982548713684, + "cdr1": 0.9917972087860107, + "cdr2": 1.0461591482162476, + "cdr3": 1.730474591255188, + "cdr1_fw_aligned": 1.2056118249893188, + "cdr2_fw_aligned": 1.3074384927749634, + "cdr3_fw_aligned": 1.8585474491119385, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 874, + "num_gt_atoms": 924, + "num_aligned_atoms": 870 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 797, + "num_gt_atoms": 830, + "num_aligned_atoms": 788 + } +} \ No newline at end of file diff --git a/8wz5_H_L_A_sample_2_rmsd_backbone.json b/8wz5_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..aa2c6278fbf8c3807477b1ea12fc0c200d376db7 --- /dev/null +++ b/8wz5_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8wz5_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.1129865646362305, + "cdr": 1.5608047246932983, + "framework": 0.8521805107593536, + "cdr_fw_aligned": 1.8609445691108704 + }, + "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": 1.3133213520050049, + "cdr": 2.078016757965088, + "framework": 0.8608360886573792, + "cdr_fw_aligned": 2.6250858306884766, + "cdr1": 0.6363802552223206, + "cdr2": 0.5548149943351746, + "cdr3": 1.436195969581604, + "cdr1_fw_aligned": 1.2214747667312622, + "cdr2_fw_aligned": 0.7193591594696045, + "cdr3_fw_aligned": 4.213466644287109, + "num_residues": 116, + "num_cdr_residues": 20 + }, + "light_chain": { + "chain_id": "L", + "total": 0.912651777267456, + "cdr": 1.0435926914215088, + "framework": 0.8435249328613281, + "cdr_fw_aligned": 1.0968033075332642, + "cdr1": 1.0039128065109253, + "cdr2": 1.1781022548675537, + "cdr3": 0.6633954048156738, + "cdr1_fw_aligned": 1.1333539485931396, + "cdr2_fw_aligned": 1.2723972797393799, + "cdr3_fw_aligned": 0.9066981077194214, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "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/8wze_H_L_C_sample_4_rmsd.json b/8wze_H_L_C_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..c06fd6e595fd7c061b3d62c86a50b94f855c49dc --- /dev/null +++ b/8wze_H_L_C_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8wze_H_L_C_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.2834081649780273, + "cdr": 1.4736356735229492, + "framework": 1.2122731804847717, + "cdr_fw_aligned": 1.6402893662452698 + }, + "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": 1.33383047580719, + "cdr": 1.7003324031829834, + "framework": 1.2022693157196045, + "cdr_fw_aligned": 2.0082428455352783, + "cdr1": 0.9895172119140625, + "cdr2": 0.592599630355835, + "cdr3": 1.643208622932434, + "cdr1_fw_aligned": 1.1754004955291748, + "cdr2_fw_aligned": 0.8352194428443909, + "cdr3_fw_aligned": 3.1519062519073486, + "num_residues": 116, + "num_cdr_residues": 20 + }, + "light_chain": { + "chain_id": "L", + "total": 1.2329858541488647, + "cdr": 1.246938943862915, + "framework": 1.222277045249939, + "cdr_fw_aligned": 1.2723358869552612, + "cdr1": 1.0067654848098755, + "cdr2": 1.1913813352584839, + "cdr3": 1.3079664707183838, + "cdr1_fw_aligned": 1.1207889318466187, + "cdr2_fw_aligned": 1.3841722011566162, + "cdr3_fw_aligned": 1.3437342643737793, + "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/8x0x_G_K_A_sample_4_rmsd.json b/8x0x_G_K_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..8c7bdda23bc6cc33df527548e2d23b86b8f5c0fb --- /dev/null +++ b/8x0x_G_K_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8x0x_G_K_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.8975882530212402, + "cdr": 1.6665540933609009, + "framework": 1.9021950364112854, + "cdr_fw_aligned": 1.9418691396713257 + }, + "num_pred_atoms": 3225, + "num_gt_atoms": 3214, + "num_aligned_atoms": 3134, + "alignment_coverage": { + "pred_coverage": 0.9717829457364341, + "gt_coverage": 0.9751088985687617, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 1.8185089826583862, + "cdr": 2.059967279434204, + "framework": 1.7691789865493774, + "cdr_fw_aligned": 2.3928775787353516, + "cdr1": 0.4910418391227722, + "cdr2": 1.0741658210754395, + "cdr3": 2.546502113342285, + "cdr1_fw_aligned": 1.512991189956665, + "cdr2_fw_aligned": 1.90487802028656, + "cdr3_fw_aligned": 3.0261409282684326, + "num_residues": 218, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "K", + "total": 1.9766675233840942, + "cdr": 1.2731409072875977, + "framework": 2.0352110862731934, + "cdr_fw_aligned": 1.4908607006072998, + "cdr1": 1.4229557514190674, + "cdr2": 0.46068379282951355, + "cdr3": 0.9249737858772278, + "cdr1_fw_aligned": 1.971314549446106, + "cdr2_fw_aligned": 0.8731327056884766, + "cdr3_fw_aligned": 1.1420844793319702, + "num_residues": 209, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1617, + "num_gt_atoms": 1603, + "num_aligned_atoms": 1577 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1608, + "num_gt_atoms": 1611, + "num_aligned_atoms": 1557 + } +} \ No newline at end of file diff --git a/8x0x_G_K_A_sample_4_rmsd_backbone.json b/8x0x_G_K_A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e236f951457440ec09f4f4874d0373e7308a6c65 --- /dev/null +++ b/8x0x_G_K_A_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8x0x_G_K_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.4127138257026672, + "cdr": 1.3598992228507996, + "framework": 1.3805677890777588, + "cdr_fw_aligned": 1.6910314559936523 + }, + "num_pred_atoms": 1740, + "num_gt_atoms": 1708, + "num_aligned_atoms": 1708, + "alignment_coverage": { + "pred_coverage": 0.9816091954022989, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 1.3888211250305176, + "cdr": 1.8715660572052002, + "framework": 1.272661566734314, + "cdr_fw_aligned": 2.2614588737487793, + "cdr1": 0.368237167596817, + "cdr2": 0.9452006816864014, + "cdr3": 2.2028982639312744, + "cdr1_fw_aligned": 1.4940818548202515, + "cdr2_fw_aligned": 1.7821763753890991, + "cdr3_fw_aligned": 2.8461532592773438, + "num_residues": 218, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "K", + "total": 1.436606526374817, + "cdr": 0.8482323884963989, + "framework": 1.4884740114212036, + "cdr_fw_aligned": 1.1206040382385254, + "cdr1": 0.8679189682006836, + "cdr2": 0.34383586049079895, + "cdr3": 0.7316679954528809, + "cdr1_fw_aligned": 1.4098142385482788, + "cdr2_fw_aligned": 0.7737541198730469, + "cdr3_fw_aligned": 0.9542959332466125, + "num_residues": 209, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 884, + "num_gt_atoms": 872, + "num_aligned_atoms": 872 + }, + "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/8x9b_O_P_EI_sample_4_rmsd_backbone.json b/8x9b_O_P_EI_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..46b3ad97940801911c95761f72986b1fd9e4ca0d --- /dev/null +++ b/8x9b_O_P_EI_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8x9b_O_P_EI_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.0583133697509766, + "cdr": 1.1590570211410522, + "framework": 0.9387126863002777, + "cdr_fw_aligned": 1.5048543810844421 + }, + "num_pred_atoms": 904, + "num_gt_atoms": 896, + "num_aligned_atoms": 896, + "alignment_coverage": { + "pred_coverage": 0.9911504424778761, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "O", + "total": 0.9944201707839966, + "cdr": 1.261734962463379, + "framework": 0.7807973027229309, + "cdr_fw_aligned": 1.7830450534820557, + "cdr1": 0.6754599213600159, + "cdr2": 0.49685487151145935, + "cdr3": 0.7706005573272705, + "cdr1_fw_aligned": 1.0339820384979248, + "cdr2_fw_aligned": 1.3980709314346313, + "cdr3_fw_aligned": 2.7573721408843994, + "num_residues": 112, + "num_cdr_residues": 18 + }, + "light_chain": { + "chain_id": "P", + "total": 1.1222065687179565, + "cdr": 1.0563790798187256, + "framework": 1.0966280698776245, + "cdr_fw_aligned": 1.2266637086868286, + "cdr1": 0.8308279514312744, + "cdr2": 1.167716145515442, + "cdr3": 0.9156947731971741, + "cdr1_fw_aligned": 1.1463704109191895, + "cdr2_fw_aligned": 1.5029317140579224, + "cdr3_fw_aligned": 1.121137261390686, + "num_residues": 112, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 456, + "num_gt_atoms": 448, + "num_aligned_atoms": 448 + }, + "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/8xi6_D_E_A_sample_2_rmsd_backbone.json b/8xi6_D_E_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..ff91b66faaa9c9c1477fb01dd442c1cc4ef0d662 --- /dev/null +++ b/8xi6_D_E_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8xi6_D_E_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.2215894758701324, + "cdr": 1.8766877055168152, + "framework": 0.6663914322853088, + "cdr_fw_aligned": 2.32374769449234 + }, + "num_pred_atoms": 1784, + "num_gt_atoms": 904, + "num_aligned_atoms": 904, + "alignment_coverage": { + "pred_coverage": 0.5067264573991032, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.6610382795333862, + "cdr": 2.9702229499816895, + "framework": 0.6910277605056763, + "cdr_fw_aligned": 3.3378520011901855, + "cdr1": 0.4051415026187897, + "cdr2": 0.354560911655426, + "cdr3": 3.3427867889404297, + "cdr1_fw_aligned": 0.6654656529426575, + "cdr2_fw_aligned": 0.7208597660064697, + "cdr3_fw_aligned": 4.450276851654053, + "num_residues": 123, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "E", + "total": 0.7821406722068787, + "cdr": 0.7831524610519409, + "framework": 0.6417551040649414, + "cdr_fw_aligned": 1.3096433877944946, + "cdr1": 0.3962976336479187, + "cdr2": 0.4216066598892212, + "cdr3": 0.3633873760700226, + "cdr1_fw_aligned": 0.6967602372169495, + "cdr2_fw_aligned": 0.5834606885910034, + "cdr3_fw_aligned": 1.9543715715408325, + "num_residues": 103, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 928, + "num_gt_atoms": 492, + "num_aligned_atoms": 492 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 412, + "num_aligned_atoms": 412 + } +} \ No newline at end of file diff --git a/8xk2_B__A_sample_3_rmsd_backbone.json b/8xk2_B__A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..b12e6a1b338b7ffefa54a5d048191e3ff531582f --- /dev/null +++ b/8xk2_B__A_sample_3_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8xk2_B__A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.9607081413269043, + "cdr": 3.437908172607422, + "framework": 0.8381993174552917, + "cdr_fw_aligned": 4.1023850440979 + }, + "num_pred_atoms": 484, + "num_gt_atoms": 484, + "num_aligned_atoms": 484, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.9607081413269043, + "cdr": 3.437908172607422, + "framework": 0.8381993174552917, + "cdr_fw_aligned": 4.1023850440979, + "cdr1": 2.487575054168701, + "cdr2": 1.29207444190979, + "cdr3": 3.1537787914276123, + "cdr1_fw_aligned": 4.800194263458252, + "cdr2_fw_aligned": 2.1323039531707764, + "cdr3_fw_aligned": 4.3985371589660645, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 484, + "num_gt_atoms": 484, + "num_aligned_atoms": 484 + } +} \ No newline at end of file diff --git a/8xk6_H_L_A_sample_4_rmsd.json b/8xk6_H_L_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..6da86f62dd9824849c1c2385e27feb2d00d7bea6 --- /dev/null +++ b/8xk6_H_L_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8xk6_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.0876492857933044, + "cdr": 1.4889960885047913, + "framework": 0.9359047710895538, + "cdr_fw_aligned": 1.6238713562488556 + }, + "num_pred_atoms": 3642, + "num_gt_atoms": 1771, + "num_aligned_atoms": 1692, + "alignment_coverage": { + "pred_coverage": 0.4645799011532125, + "gt_coverage": 0.9553924336533032, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.3999474048614502, + "cdr": 2.1196727752685547, + "framework": 1.1365971565246582, + "cdr_fw_aligned": 2.352184534072876, + "cdr1": 0.8101914525032043, + "cdr2": 0.3320954442024231, + "cdr3": 2.5444207191467285, + "cdr1_fw_aligned": 0.9036163091659546, + "cdr2_fw_aligned": 0.670887291431427, + "cdr3_fw_aligned": 3.359333038330078, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 0.7753511667251587, + "cdr": 0.8583194017410278, + "framework": 0.7352123856544495, + "cdr_fw_aligned": 0.8955581784248352, + "cdr1": 0.8511442542076111, + "cdr2": 0.39818447828292847, + "cdr3": 0.9693456888198853, + "cdr1_fw_aligned": 0.9492300152778625, + "cdr2_fw_aligned": 0.5106201171875, + "cdr3_fw_aligned": 0.9978840947151184, + "num_residues": 111, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1857, + "num_gt_atoms": 927, + "num_aligned_atoms": 884 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1785, + "num_gt_atoms": 844, + "num_aligned_atoms": 808 + } +} \ No newline at end of file diff --git a/8xs3_A_B_C_sample_4_rmsd_backbone.json b/8xs3_A_B_C_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..db00c6ce8dc897a2e0038fed6f087559829d7e1c --- /dev/null +++ b/8xs3_A_B_C_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8xs3_A_B_C_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.6880158185958862, + "cdr": 2.4416115283966064, + "framework": 1.3100020289421082, + "cdr_fw_aligned": 3.3813716769218445 + }, + "num_pred_atoms": 1792, + "num_gt_atoms": 1728, + "num_aligned_atoms": 1728, + "alignment_coverage": { + "pred_coverage": 0.9642857142857143, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 2.098287582397461, + "cdr": 3.7942116260528564, + "framework": 1.4827929735183716, + "cdr_fw_aligned": 4.802230358123779, + "cdr1": 0.9781070947647095, + "cdr2": 0.5611736178398132, + "cdr3": 3.021188497543335, + "cdr1_fw_aligned": 2.360124111175537, + "cdr2_fw_aligned": 2.6345622539520264, + "cdr3_fw_aligned": 6.556310653686523, + "num_residues": 214, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "B", + "total": 1.2777440547943115, + "cdr": 1.0890114307403564, + "framework": 1.1372110843658447, + "cdr_fw_aligned": 1.9605129957199097, + "cdr1": 0.9718294739723206, + "cdr2": 0.4024914503097534, + "cdr3": 1.0925973653793335, + "cdr1_fw_aligned": 1.8088335990905762, + "cdr2_fw_aligned": 1.9629528522491455, + "cdr3_fw_aligned": 2.1607940196990967, + "num_residues": 218, + "num_cdr_residues": 34 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 908, + "num_gt_atoms": 856, + "num_aligned_atoms": 856 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 884, + "num_gt_atoms": 872, + "num_aligned_atoms": 872 + } +} \ No newline at end of file diff --git a/8xse_H_L_A_sample_1_rmsd_backbone.json b/8xse_H_L_A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..279b0a69b8ce9ad346e71382f4ad6b162442088e --- /dev/null +++ b/8xse_H_L_A_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8xse_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.864758849143982, + "cdr": 1.094704806804657, + "framework": 1.8020063638687134, + "cdr_fw_aligned": 2.506342053413391 + }, + "num_pred_atoms": 1764, + "num_gt_atoms": 1740, + "num_aligned_atoms": 1740, + "alignment_coverage": { + "pred_coverage": 0.9863945578231292, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.331822633743286, + "cdr": 1.4447600841522217, + "framework": 2.2749240398406982, + "cdr_fw_aligned": 2.899420738220215, + "cdr1": 0.29048916697502136, + "cdr2": 0.9205090999603271, + "cdr3": 1.2923740148544312, + "cdr1_fw_aligned": 3.7475290298461914, + "cdr2_fw_aligned": 3.306378126144409, + "cdr3_fw_aligned": 2.1226375102996826, + "num_residues": 223, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 1.3976950645446777, + "cdr": 0.7446495294570923, + "framework": 1.3290886878967285, + "cdr_fw_aligned": 2.1132633686065674, + "cdr1": 0.31737038493156433, + "cdr2": 0.9105671048164368, + "cdr3": 0.3750035762786865, + "cdr1_fw_aligned": 2.127499580383301, + "cdr2_fw_aligned": 1.8631515502929688, + "cdr3_fw_aligned": 2.2727787494659424, + "num_residues": 212, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 904, + "num_gt_atoms": 892, + "num_aligned_atoms": 892 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 860, + "num_gt_atoms": 848, + "num_aligned_atoms": 848 + } +} \ No newline at end of file diff --git a/8xsf_H_L_B_sample_4_rmsd.json b/8xsf_H_L_B_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..89967705d7592fdf709e30b476be174a3b1658a6 --- /dev/null +++ b/8xsf_H_L_B_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8xsf_H_L_B_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 3.7975035905838013, + "cdr": 2.492812156677246, + "framework": 3.5765488147735596, + "cdr_fw_aligned": 5.7419939041137695 + }, + "num_pred_atoms": 5102, + "num_gt_atoms": 3268, + "num_aligned_atoms": 3190, + "alignment_coverage": { + "pred_coverage": 0.6252450019600156, + "gt_coverage": 0.9761321909424725, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 4.211474418640137, + "cdr": 3.9253451824188232, + "framework": 3.926928758621216, + "cdr_fw_aligned": 6.288358688354492, + "cdr1": 0.9446260929107666, + "cdr2": 1.3988635540008545, + "cdr3": 4.7490153312683105, + "cdr1_fw_aligned": 6.871868133544922, + "cdr2_fw_aligned": 5.975975036621094, + "cdr3_fw_aligned": 6.1576457023620605, + "num_residues": 219, + "num_cdr_residues": 30 + }, + "light_chain": { + "chain_id": "L", + "total": 3.383532762527466, + "cdr": 1.060279130935669, + "framework": 3.2261688709259033, + "cdr_fw_aligned": 5.195629119873047, + "cdr1": 1.246459722518921, + "cdr2": 0.533054769039154, + "cdr3": 0.7754472494125366, + "cdr1_fw_aligned": 5.635950088500977, + "cdr2_fw_aligned": 4.561133861541748, + "cdr3_fw_aligned": 4.973254203796387, + "num_residues": 211, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 3483, + "num_gt_atoms": 1656, + "num_aligned_atoms": 1607 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1619, + "num_gt_atoms": 1612, + "num_aligned_atoms": 1583 + } +} \ No newline at end of file diff --git a/8xsi_H_L_B_sample_0_rmsd_backbone.json b/8xsi_H_L_B_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..cb6be1bd49466f7b982dccf0be7b9bf907591850 --- /dev/null +++ b/8xsi_H_L_B_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8xsi_H_L_B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.5946471691131592, + "cdr": 2.460996627807617, + "framework": 0.6531585156917572, + "cdr_fw_aligned": 2.9440633952617645 + }, + "num_pred_atoms": 2684, + "num_gt_atoms": 936, + "num_aligned_atoms": 936, + "alignment_coverage": { + "pred_coverage": 0.34873323397913564, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.4164304733276367, + "cdr": 4.400238037109375, + "framework": 0.5013743042945862, + "cdr_fw_aligned": 5.173731327056885, + "cdr1": 0.3015405833721161, + "cdr2": 0.3261060416698456, + "cdr3": 3.7436485290527344, + "cdr1_fw_aligned": 0.6218400001525879, + "cdr2_fw_aligned": 1.0314834117889404, + "cdr3_fw_aligned": 6.833885192871094, + "num_residues": 126, + "num_cdr_residues": 30 + }, + "light_chain": { + "chain_id": "L", + "total": 0.7728638648986816, + "cdr": 0.5217552185058594, + "framework": 0.8049427270889282, + "cdr_fw_aligned": 0.7143954634666443, + "cdr1": 0.5149003863334656, + "cdr2": 0.33380067348480225, + "cdr3": 0.3715817630290985, + "cdr1_fw_aligned": 0.6658128499984741, + "cdr2_fw_aligned": 0.6574269533157349, + "cdr3_fw_aligned": 0.8081661462783813, + "num_residues": 108, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1824, + "num_gt_atoms": 504, + "num_aligned_atoms": 504 + }, + "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/8xsl_H_L_A_sample_0_rmsd.json b/8xsl_H_L_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0d73c3d9696780eb00e493fc7cb6a3f9995afa36 --- /dev/null +++ b/8xsl_H_L_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8xsl_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 3.518700361251831, + "cdr": 2.5751452445983887, + "framework": 3.3375624418258667, + "cdr_fw_aligned": 5.284092426300049 + }, + "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": 4.212528228759766, + "cdr": 3.5469658374786377, + "framework": 4.004106044769287, + "cdr_fw_aligned": 6.149410724639893, + "cdr1": 0.9593369364738464, + "cdr2": 0.9671613574028015, + "cdr3": 3.056638240814209, + "cdr1_fw_aligned": 6.838862419128418, + "cdr2_fw_aligned": 5.555954933166504, + "cdr3_fw_aligned": 5.976709842681885, + "num_residues": 223, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 2.8248724937438965, + "cdr": 1.6033246517181396, + "framework": 2.6710188388824463, + "cdr_fw_aligned": 4.418774127960205, + "cdr1": 1.9243409633636475, + "cdr2": 0.9184678196907043, + "cdr3": 0.9216623306274414, + "cdr1_fw_aligned": 4.895286560058594, + "cdr2_fw_aligned": 3.614579677581787, + "cdr3_fw_aligned": 4.186351776123047, + "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/8xsl_H_L_A_sample_1_rmsd.json b/8xsl_H_L_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..9ea65d72dd250a94ff20e85410afcbef477b76d1 --- /dev/null +++ b/8xsl_H_L_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8xsl_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 4.10261332988739, + "cdr": 2.2536191940307617, + "framework": 3.9511107206344604, + "cdr_fw_aligned": 5.749667644500732 + }, + "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": 4.982194423675537, + "cdr": 3.058704137802124, + "framework": 4.862445831298828, + "cdr_fw_aligned": 6.373100280761719, + "cdr1": 0.94247967004776, + "cdr2": 0.978272020816803, + "cdr3": 3.060197353363037, + "cdr1_fw_aligned": 8.568604469299316, + "cdr2_fw_aligned": 6.923636436462402, + "cdr3_fw_aligned": 4.7815093994140625, + "num_residues": 223, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 3.223032236099243, + "cdr": 1.4485342502593994, + "framework": 3.0397756099700928, + "cdr_fw_aligned": 5.126235008239746, + "cdr1": 1.6414140462875366, + "cdr2": 0.9981942772865295, + "cdr3": 1.0028969049453735, + "cdr1_fw_aligned": 5.92208194732666, + "cdr2_fw_aligned": 4.170971393585205, + "cdr3_fw_aligned": 4.451566696166992, + "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/8xsl_H_L_A_sample_2_rmsd.json b/8xsl_H_L_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..e182a5e05b03e5ea15e55be4121c38e9e7b6316b --- /dev/null +++ b/8xsl_H_L_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8xsl_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 4.105165123939514, + "cdr": 2.405014455318451, + "framework": 3.889304280281067, + "cdr_fw_aligned": 6.232338190078735 + }, + "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": 4.789788722991943, + "cdr": 3.16581392288208, + "framework": 4.614764213562012, + "cdr_fw_aligned": 6.632460117340088, + "cdr1": 0.9584091901779175, + "cdr2": 0.9359723925590515, + "cdr3": 3.0265352725982666, + "cdr1_fw_aligned": 8.471818923950195, + "cdr2_fw_aligned": 7.016210079193115, + "cdr3_fw_aligned": 5.408323764801025, + "num_residues": 223, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 3.420541524887085, + "cdr": 1.6442149877548218, + "framework": 3.163844347000122, + "cdr_fw_aligned": 5.832216262817383, + "cdr1": 1.8961923122406006, + "cdr2": 0.9737440347671509, + "cdr3": 0.9238685965538025, + "cdr1_fw_aligned": 6.551135063171387, + "cdr2_fw_aligned": 4.419075012207031, + "cdr3_fw_aligned": 5.565704822540283, + "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/8xsl_H_L_A_sample_3_rmsd.json b/8xsl_H_L_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..f7699a87d6fa0fc350f1d9ecd9c018a94799ab52 --- /dev/null +++ b/8xsl_H_L_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8xsl_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 3.6233245134353638, + "cdr": 2.3412689566612244, + "framework": 3.437261939048767, + "cdr_fw_aligned": 5.359685659408569 + }, + "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": 4.344754219055176, + "cdr": 3.23298716545105, + "framework": 4.212359428405762, + "cdr_fw_aligned": 5.632402420043945, + "cdr1": 0.9335103631019592, + "cdr2": 1.004862904548645, + "cdr3": 2.9400150775909424, + "cdr1_fw_aligned": 7.490997314453125, + "cdr2_fw_aligned": 5.983484268188477, + "cdr3_fw_aligned": 4.352447032928467, + "num_residues": 223, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 2.9018948078155518, + "cdr": 1.449550747871399, + "framework": 2.6621644496917725, + "cdr_fw_aligned": 5.086968898773193, + "cdr1": 1.6323541402816772, + "cdr2": 0.9656609892845154, + "cdr3": 0.9882462620735168, + "cdr1_fw_aligned": 5.521471977233887, + "cdr2_fw_aligned": 3.6915953159332275, + "cdr3_fw_aligned": 5.228216648101807, + "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_4_rmsd.json b/8y0r_H_L_2_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..573399956de60afc265d23cbaf5327545578b7ba --- /dev/null +++ b/8y0r_H_L_2_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8y0r_H_L_2_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.3140519261360168, + "cdr": 1.5387426018714905, + "framework": 1.212304174900055, + "cdr_fw_aligned": 1.6891546249389648 + }, + "num_pred_atoms": 1696, + "num_gt_atoms": 1777, + "num_aligned_atoms": 1678, + "alignment_coverage": { + "pred_coverage": 0.9893867924528302, + "gt_coverage": 0.9442881260551491, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.0888925790786743, + "cdr": 1.4627866744995117, + "framework": 0.937494158744812, + "cdr_fw_aligned": 1.657336950302124, + "cdr1": 0.7640343904495239, + "cdr2": 0.36910900473594666, + "cdr3": 1.7026571035385132, + "cdr1_fw_aligned": 0.8738676905632019, + "cdr2_fw_aligned": 0.42197996377944946, + "cdr3_fw_aligned": 2.264294147491455, + "num_residues": 123, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 1.5392112731933594, + "cdr": 1.6146985292434692, + "framework": 1.4871141910552979, + "cdr_fw_aligned": 1.7209722995758057, + "cdr1": 0.6392872333526611, + "cdr2": 0.8492624759674072, + "cdr3": 2.1566383838653564, + "cdr1_fw_aligned": 0.8932570815086365, + "cdr2_fw_aligned": 0.9752300381660461, + "cdr3_fw_aligned": 2.555169105529785, + "num_residues": 109, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 926, + "num_gt_atoms": 963, + "num_aligned_atoms": 916 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 770, + "num_gt_atoms": 814, + "num_aligned_atoms": 762 + } +} \ No newline at end of file diff --git a/8y4c_H_L_A_sample_0_rmsd_backbone.json b/8y4c_H_L_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..34b1e9cfbb4dc4ddacacab3768e507b7193b223b --- /dev/null +++ b/8y4c_H_L_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8y4c_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.1737072467803955, + "cdr": 1.8099972605705261, + "framework": 0.7497612237930298, + "cdr_fw_aligned": 1.9904494285583496 + }, + "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": "H", + "total": 1.190070629119873, + "cdr": 1.8688008785247803, + "framework": 0.7677196860313416, + "cdr_fw_aligned": 2.095238208770752, + "cdr1": 0.5243892669677734, + "cdr2": 0.5021448731422424, + "cdr3": 2.161658763885498, + "cdr1_fw_aligned": 0.9016194939613342, + "cdr2_fw_aligned": 1.1665055751800537, + "cdr3_fw_aligned": 2.710861921310425, + "num_residues": 126, + "num_cdr_residues": 30 + }, + "light_chain": { + "chain_id": "L", + "total": 1.157343864440918, + "cdr": 1.751193642616272, + "framework": 0.731802761554718, + "cdr_fw_aligned": 1.8856606483459473, + "cdr1": 2.3048348426818848, + "cdr2": 0.511874258518219, + "cdr3": 0.39965248107910156, + "cdr1_fw_aligned": 2.6659865379333496, + "cdr2_fw_aligned": 0.941961944103241, + "cdr3_fw_aligned": 0.856402575969696, + "num_residues": 111, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 504, + "num_gt_atoms": 504, + "num_aligned_atoms": 504 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 444, + "num_gt_atoms": 444, + "num_aligned_atoms": 444 + } +} \ No newline at end of file diff --git a/8yj5_C__A_sample_4_rmsd_backbone.json b/8yj5_C__A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..c5af05f3e0a9862fe9c610f8fa22dbf2614d16ff --- /dev/null +++ b/8yj5_C__A_sample_4_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8yj5_C__A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.5685404539108276, + "cdr": 2.1617186069488525, + "framework": 1.251683235168457, + "cdr_fw_aligned": 2.469172716140747 + }, + "num_pred_atoms": 536, + "num_gt_atoms": 508, + "num_aligned_atoms": 508, + "alignment_coverage": { + "pred_coverage": 0.9477611940298507, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.5685404539108276, + "cdr": 2.1617186069488525, + "framework": 1.251683235168457, + "cdr_fw_aligned": 2.469172716140747, + "cdr1": 1.1925922632217407, + "cdr2": 1.728340983390808, + "cdr3": 2.4398372173309326, + "cdr1_fw_aligned": 2.0428895950317383, + "cdr2_fw_aligned": 2.2197911739349365, + "cdr3_fw_aligned": 2.716031789779663, + "num_residues": 127, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 536, + "num_gt_atoms": 508, + "num_aligned_atoms": 508 + } +} \ No newline at end of file diff --git a/8yj8_D__B_sample_0_rmsd.json b/8yj8_D__B_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..cea286d8f248027b88613735993200f4116146f8 --- /dev/null +++ b/8yj8_D__B_sample_0_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8yj8_D__B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.2937934398651123, + "cdr": 3.6752240657806396, + "framework": 1.668049693107605, + "cdr_fw_aligned": 4.023050308227539 + }, + "num_pred_atoms": 976, + "num_gt_atoms": 946, + "num_aligned_atoms": 890, + "alignment_coverage": { + "pred_coverage": 0.9118852459016393, + "gt_coverage": 0.9408033826638478, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 2.2937934398651123, + "cdr": 3.6752240657806396, + "framework": 1.668049693107605, + "cdr_fw_aligned": 4.023050308227539, + "cdr1": 1.3308954238891602, + "cdr2": 1.8793333768844604, + "cdr3": 4.339967250823975, + "cdr1_fw_aligned": 1.6717184782028198, + "cdr2_fw_aligned": 2.4211959838867188, + "cdr3_fw_aligned": 5.015614986419678, + "num_residues": 125, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 976, + "num_gt_atoms": 946, + "num_aligned_atoms": 890 + } +} \ No newline at end of file diff --git a/8yj8_D__B_sample_1_rmsd.json b/8yj8_D__B_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..a98e9da317f7d496836a792102fdffaa5595f268 --- /dev/null +++ b/8yj8_D__B_sample_1_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8yj8_D__B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.296505928039551, + "cdr": 3.623197555541992, + "framework": 1.6881271600723267, + "cdr_fw_aligned": 4.0006794929504395 + }, + "num_pred_atoms": 976, + "num_gt_atoms": 946, + "num_aligned_atoms": 890, + "alignment_coverage": { + "pred_coverage": 0.9118852459016393, + "gt_coverage": 0.9408033826638478, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 2.296505928039551, + "cdr": 3.623197555541992, + "framework": 1.6881271600723267, + "cdr_fw_aligned": 4.0006794929504395, + "cdr1": 1.2024375200271606, + "cdr2": 1.6494632959365845, + "cdr3": 4.268763542175293, + "cdr1_fw_aligned": 1.5956294536590576, + "cdr2_fw_aligned": 2.416104555130005, + "cdr3_fw_aligned": 4.995718479156494, + "num_residues": 125, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 976, + "num_gt_atoms": 946, + "num_aligned_atoms": 890 + } +} \ No newline at end of file diff --git a/8yj8_D__B_sample_2_rmsd.json b/8yj8_D__B_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..5e9a294a9bdd7dd50f169390466ef62d70bff5ba --- /dev/null +++ b/8yj8_D__B_sample_2_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8yj8_D__B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.2468371391296387, + "cdr": 3.501958131790161, + "framework": 1.6929714679718018, + "cdr_fw_aligned": 3.8331241607666016 + }, + "num_pred_atoms": 976, + "num_gt_atoms": 946, + "num_aligned_atoms": 890, + "alignment_coverage": { + "pred_coverage": 0.9118852459016393, + "gt_coverage": 0.9408033826638478, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 2.2468371391296387, + "cdr": 3.501958131790161, + "framework": 1.6929714679718018, + "cdr_fw_aligned": 3.8331241607666016, + "cdr1": 1.1705230474472046, + "cdr2": 1.0912868976593018, + "cdr3": 4.356067657470703, + "cdr1_fw_aligned": 1.7768521308898926, + "cdr2_fw_aligned": 1.266752004623413, + "cdr3_fw_aligned": 4.87347936630249, + "num_residues": 125, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 976, + "num_gt_atoms": 946, + "num_aligned_atoms": 890 + } +} \ No newline at end of file diff --git a/8yj8_D__B_sample_3_rmsd.json b/8yj8_D__B_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..bdc28d3ba3e3775f9a26557381fdb6e7811b2e64 --- /dev/null +++ b/8yj8_D__B_sample_3_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8yj8_D__B_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.20754075050354, + "cdr": 3.4171302318573, + "framework": 1.6803215742111206, + "cdr_fw_aligned": 3.71979022026062 + }, + "num_pred_atoms": 976, + "num_gt_atoms": 946, + "num_aligned_atoms": 890, + "alignment_coverage": { + "pred_coverage": 0.9118852459016393, + "gt_coverage": 0.9408033826638478, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 2.20754075050354, + "cdr": 3.4171302318573, + "framework": 1.6803215742111206, + "cdr_fw_aligned": 3.71979022026062, + "cdr1": 1.0792616605758667, + "cdr2": 1.8278899192810059, + "cdr3": 4.090790271759033, + "cdr1_fw_aligned": 1.6622962951660156, + "cdr2_fw_aligned": 2.5206751823425293, + "cdr3_fw_aligned": 4.574080944061279, + "num_residues": 125, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 976, + "num_gt_atoms": 946, + "num_aligned_atoms": 890 + } +} \ No newline at end of file diff --git a/8ysf_C__B_sample_0_rmsd.json b/8ysf_C__B_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..ddd60adc31a44af936e8223190181abc432d0bf6 --- /dev/null +++ b/8ysf_C__B_sample_0_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8ysf_C__B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.328639030456543, + "cdr": 1.4034006595611572, + "framework": 1.30067777633667, + "cdr_fw_aligned": 1.522218108177185 + }, + "num_pred_atoms": 885, + "num_gt_atoms": 914, + "num_aligned_atoms": 877, + "alignment_coverage": { + "pred_coverage": 0.9909604519774011, + "gt_coverage": 0.9595185995623632, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.328639030456543, + "cdr": 1.4034006595611572, + "framework": 1.30067777633667, + "cdr_fw_aligned": 1.522218108177185, + "cdr1": 1.2272409200668335, + "cdr2": 0.41473475098609924, + "cdr3": 0.9322674870491028, + "cdr1_fw_aligned": 1.4555323123931885, + "cdr2_fw_aligned": 1.774704933166504, + "cdr3_fw_aligned": 1.378714919090271, + "num_residues": 118, + "num_cdr_residues": 20 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 885, + "num_gt_atoms": 914, + "num_aligned_atoms": 877 + } +} \ No newline at end of file diff --git a/8ysf_C__B_sample_0_rmsd_backbone.json b/8ysf_C__B_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..90f4ced2e389dac18d2fc40c220aeafa94bbb359 --- /dev/null +++ b/8ysf_C__B_sample_0_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8ysf_C__B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 0.8670848608016968, + "cdr": 1.1936976909637451, + "framework": 0.7645664811134338, + "cdr_fw_aligned": 1.2812857627868652 + }, + "num_pred_atoms": 472, + "num_gt_atoms": 472, + "num_aligned_atoms": 472, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "C", + "total": 0.8670848608016968, + "cdr": 1.1936976909637451, + "framework": 0.7645664811134338, + "cdr_fw_aligned": 1.2812857627868652, + "cdr1": 1.0757617950439453, + "cdr2": 0.31890618801116943, + "cdr3": 0.6739917397499084, + "cdr1_fw_aligned": 1.2637635469436646, + "cdr2_fw_aligned": 1.618058443069458, + "cdr3_fw_aligned": 0.92160564661026, + "num_residues": 118, + "num_cdr_residues": 20 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 472, + "num_gt_atoms": 472, + "num_aligned_atoms": 472 + } +} \ No newline at end of file diff --git a/8ysf_C__B_sample_1_rmsd.json b/8ysf_C__B_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..d9065713df379aeb2ef29d4ea86de8a61db73d25 --- /dev/null +++ b/8ysf_C__B_sample_1_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8ysf_C__B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.3225750923156738, + "cdr": 1.3738754987716675, + "framework": 1.302956223487854, + "cdr_fw_aligned": 1.4504684209823608 + }, + "num_pred_atoms": 885, + "num_gt_atoms": 914, + "num_aligned_atoms": 877, + "alignment_coverage": { + "pred_coverage": 0.9909604519774011, + "gt_coverage": 0.9595185995623632, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.3225750923156738, + "cdr": 1.3738754987716675, + "framework": 1.302956223487854, + "cdr_fw_aligned": 1.4504684209823608, + "cdr1": 1.0697717666625977, + "cdr2": 0.41250863671302795, + "cdr3": 1.0543367862701416, + "cdr1_fw_aligned": 1.2957980632781982, + "cdr2_fw_aligned": 1.5528873205184937, + "cdr3_fw_aligned": 1.51973557472229, + "num_residues": 118, + "num_cdr_residues": 20 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 885, + "num_gt_atoms": 914, + "num_aligned_atoms": 877 + } +} \ No newline at end of file diff --git a/8ysf_C__B_sample_2_rmsd.json b/8ysf_C__B_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..304fe06dd8704cb8ec54a710be6688fce72c43b0 --- /dev/null +++ b/8ysf_C__B_sample_2_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8ysf_C__B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.411903977394104, + "cdr": 1.3043025732040405, + "framework": 1.418830156326294, + "cdr_fw_aligned": 1.3848872184753418 + }, + "num_pred_atoms": 885, + "num_gt_atoms": 914, + "num_aligned_atoms": 877, + "alignment_coverage": { + "pred_coverage": 0.9909604519774011, + "gt_coverage": 0.9595185995623632, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.411903977394104, + "cdr": 1.3043025732040405, + "framework": 1.418830156326294, + "cdr_fw_aligned": 1.3848872184753418, + "cdr1": 1.2005548477172852, + "cdr2": 0.4187864661216736, + "cdr3": 0.910237729549408, + "cdr1_fw_aligned": 1.4408854246139526, + "cdr2_fw_aligned": 1.3154115676879883, + "cdr3_fw_aligned": 1.3768147230148315, + "num_residues": 118, + "num_cdr_residues": 20 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 885, + "num_gt_atoms": 914, + "num_aligned_atoms": 877 + } +} \ No newline at end of file diff --git a/8ysf_C__B_sample_3_rmsd.json b/8ysf_C__B_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..921c4ad8bf1cae4226f1692f4af3541015c4cb90 --- /dev/null +++ b/8ysf_C__B_sample_3_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8ysf_C__B_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.7722315788269043, + "cdr": 1.7580618858337402, + "framework": 1.7665269374847412, + "cdr_fw_aligned": 1.8332295417785645 + }, + "num_pred_atoms": 885, + "num_gt_atoms": 914, + "num_aligned_atoms": 877, + "alignment_coverage": { + "pred_coverage": 0.9909604519774011, + "gt_coverage": 0.9595185995623632, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.7722315788269043, + "cdr": 1.7580618858337402, + "framework": 1.7665269374847412, + "cdr_fw_aligned": 1.8332295417785645, + "cdr1": 1.8569142818450928, + "cdr2": 0.3961962163448334, + "cdr3": 0.9775195717811584, + "cdr1_fw_aligned": 2.2219736576080322, + "cdr2_fw_aligned": 1.1668554544448853, + "cdr3_fw_aligned": 1.7987240552902222, + "num_residues": 118, + "num_cdr_residues": 20 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 885, + "num_gt_atoms": 914, + "num_aligned_atoms": 877 + } +} \ No newline at end of file diff --git a/8ywq_H_L_A_sample_0_rmsd.json b/8ywq_H_L_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..39544f6202f603dc4237cea0c596c91d16ada768 --- /dev/null +++ b/8ywq_H_L_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ywq_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.0537583231925964, + "cdr": 1.139089286327362, + "framework": 0.9642148911952972, + "cdr_fw_aligned": 1.6729580760002136 + }, + "num_pred_atoms": 3299, + "num_gt_atoms": 3140, + "num_aligned_atoms": 3033, + "alignment_coverage": { + "pred_coverage": 0.9193695059108821, + "gt_coverage": 0.9659235668789808, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.086441159248352, + "cdr": 1.6296718120574951, + "framework": 0.9205638766288757, + "cdr_fw_aligned": 2.09836745262146, + "cdr1": 0.6343868970870972, + "cdr2": 0.3910332918167114, + "cdr3": 1.9598592519760132, + "cdr1_fw_aligned": 1.0198785066604614, + "cdr2_fw_aligned": 0.6392088532447815, + "cdr3_fw_aligned": 2.791231155395508, + "num_residues": 218, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 1.0210754871368408, + "cdr": 0.648506760597229, + "framework": 1.0078659057617188, + "cdr_fw_aligned": 1.2475486993789673, + "cdr1": 0.665980339050293, + "cdr2": 0.4254830479621887, + "cdr3": 0.7065920233726501, + "cdr1_fw_aligned": 1.3616740703582764, + "cdr2_fw_aligned": 0.8828352093696594, + "cdr3_fw_aligned": 1.3215621709823608, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1696, + "num_gt_atoms": 1608, + "num_aligned_atoms": 1546 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1603, + "num_gt_atoms": 1532, + "num_aligned_atoms": 1487 + } +} \ No newline at end of file diff --git a/8ywq_H_L_A_sample_1_rmsd.json b/8ywq_H_L_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..cce1059906b3763cdd0ac0acaf9315d08ea2a8ad --- /dev/null +++ b/8ywq_H_L_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ywq_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.154932677745819, + "cdr": 1.5658270120620728, + "framework": 1.034886509180069, + "cdr_fw_aligned": 1.8095945417881012 + }, + "num_pred_atoms": 3299, + "num_gt_atoms": 3140, + "num_aligned_atoms": 3033, + "alignment_coverage": { + "pred_coverage": 0.9193695059108821, + "gt_coverage": 0.9659235668789808, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.4003324508666992, + "cdr": 2.3871076107025146, + "framework": 1.15972900390625, + "cdr_fw_aligned": 2.679859161376953, + "cdr1": 0.5912811160087585, + "cdr2": 0.47540387511253357, + "cdr3": 3.0895092487335205, + "cdr1_fw_aligned": 1.6202234029769897, + "cdr2_fw_aligned": 1.7197283506393433, + "cdr3_fw_aligned": 3.370063066482544, + "num_residues": 218, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 0.909532904624939, + "cdr": 0.7445464134216309, + "framework": 0.9100440144538879, + "cdr_fw_aligned": 0.9393299221992493, + "cdr1": 0.7195183634757996, + "cdr2": 0.46904850006103516, + "cdr3": 0.7567307353019714, + "cdr1_fw_aligned": 0.9419931173324585, + "cdr2_fw_aligned": 0.6993754506111145, + "cdr3_fw_aligned": 1.072529911994934, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1696, + "num_gt_atoms": 1608, + "num_aligned_atoms": 1546 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1603, + "num_gt_atoms": 1532, + "num_aligned_atoms": 1487 + } +} \ No newline at end of file diff --git a/8ywq_H_L_A_sample_2_rmsd.json b/8ywq_H_L_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..e75c51fb0a7de87f0990c05e7bbe9d103df92748 --- /dev/null +++ b/8ywq_H_L_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ywq_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.1824858784675598, + "cdr": 1.4380674362182617, + "framework": 1.0655217170715332, + "cdr_fw_aligned": 1.8848483562469482 + }, + "num_pred_atoms": 3299, + "num_gt_atoms": 3140, + "num_aligned_atoms": 3033, + "alignment_coverage": { + "pred_coverage": 0.9193695059108821, + "gt_coverage": 0.9659235668789808, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.395759105682373, + "cdr": 2.152275323867798, + "framework": 1.1621358394622803, + "cdr_fw_aligned": 2.719754934310913, + "cdr1": 0.6901476383209229, + "cdr2": 0.42172935605049133, + "cdr3": 2.7727742195129395, + "cdr1_fw_aligned": 2.0335288047790527, + "cdr2_fw_aligned": 1.8112034797668457, + "cdr3_fw_aligned": 3.281381130218506, + "num_residues": 218, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 0.9692126512527466, + "cdr": 0.7238595485687256, + "framework": 0.9689075946807861, + "cdr_fw_aligned": 1.0499417781829834, + "cdr1": 0.7407751083374023, + "cdr2": 0.45573854446411133, + "cdr3": 0.7372016310691833, + "cdr1_fw_aligned": 1.0293923616409302, + "cdr2_fw_aligned": 0.7905240058898926, + "cdr3_fw_aligned": 1.2187178134918213, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1696, + "num_gt_atoms": 1608, + "num_aligned_atoms": 1546 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1603, + "num_gt_atoms": 1532, + "num_aligned_atoms": 1487 + } +} \ No newline at end of file diff --git a/8ywq_H_L_A_sample_3_rmsd.json b/8ywq_H_L_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..ec3855e85db052502a8191245ef654951975875c --- /dev/null +++ b/8ywq_H_L_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ywq_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 0.9628515243530273, + "cdr": 1.2881349921226501, + "framework": 0.8830333650112152, + "cdr_fw_aligned": 1.3986291587352753 + }, + "num_pred_atoms": 3299, + "num_gt_atoms": 3140, + "num_aligned_atoms": 3033, + "alignment_coverage": { + "pred_coverage": 0.9193695059108821, + "gt_coverage": 0.9659235668789808, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.043573260307312, + "cdr": 1.8900525569915771, + "framework": 0.878566563129425, + "cdr_fw_aligned": 1.933351993560791, + "cdr1": 0.7387019395828247, + "cdr2": 0.42478251457214355, + "cdr3": 2.4833474159240723, + "cdr1_fw_aligned": 1.0340672731399536, + "cdr2_fw_aligned": 0.9875221848487854, + "cdr3_fw_aligned": 2.506805181503296, + "num_residues": 218, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 0.8821297883987427, + "cdr": 0.6862174272537231, + "framework": 0.8875001668930054, + "cdr_fw_aligned": 0.8639063239097595, + "cdr1": 0.6637827754020691, + "cdr2": 0.45131921768188477, + "cdr3": 0.7267853617668152, + "cdr1_fw_aligned": 0.9947421550750732, + "cdr2_fw_aligned": 0.5901131629943848, + "cdr3_fw_aligned": 0.8584789037704468, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1696, + "num_gt_atoms": 1608, + "num_aligned_atoms": 1546 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1603, + "num_gt_atoms": 1532, + "num_aligned_atoms": 1487 + } +} \ No newline at end of file diff --git a/8ywq_H_L_A_sample_3_rmsd_backbone.json b/8ywq_H_L_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..6f588b3d07e12afa9019417f5c72ffb614791745 --- /dev/null +++ b/8ywq_H_L_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8ywq_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 0.713545173406601, + "cdr": 0.9551202952861786, + "framework": 0.6146032810211182, + "cdr_fw_aligned": 1.129146546125412 + }, + "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": 0.8324064612388611, + "cdr": 1.5724669694900513, + "framework": 0.6290674209594727, + "cdr_fw_aligned": 1.6654951572418213, + "cdr1": 0.4544270634651184, + "cdr2": 0.2363453358411789, + "cdr3": 2.0254032611846924, + "cdr1_fw_aligned": 0.9220269322395325, + "cdr2_fw_aligned": 0.8928515911102295, + "cdr3_fw_aligned": 2.1717562675476074, + "num_residues": 218, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "L", + "total": 0.5946838855743408, + "cdr": 0.3377736210823059, + "framework": 0.6001391410827637, + "cdr_fw_aligned": 0.5927979350090027, + "cdr1": 0.26214155554771423, + "cdr2": 0.254316508769989, + "cdr3": 0.30577337741851807, + "cdr1_fw_aligned": 0.6737410426139832, + "cdr2_fw_aligned": 0.4898156225681305, + "cdr3_fw_aligned": 0.5593127608299255, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 924, + "num_gt_atoms": 872, + "num_aligned_atoms": 872 + }, + "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/8yww_E_D_A_sample_4_rmsd_backbone.json b/8yww_E_D_A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..7f414414f336538d1fa4797db28c4901be1b1549 --- /dev/null +++ b/8yww_E_D_A_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8yww_E_D_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.0172274112701416, + "cdr": 1.7105756402015686, + "framework": 1.8880027532577515, + "cdr_fw_aligned": 2.8158697485923767 + }, + "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": 2.1023223400115967, + "cdr": 2.655738592147827, + "framework": 1.8161567449569702, + "cdr_fw_aligned": 3.9448297023773193, + "cdr1": 0.5464334487915039, + "cdr2": 0.4985043406486511, + "cdr3": 2.0480716228485107, + "cdr1_fw_aligned": 2.8475208282470703, + "cdr2_fw_aligned": 2.4577226638793945, + "cdr3_fw_aligned": 5.162220478057861, + "num_residues": 218, + "num_cdr_residues": 21 + }, + "light_chain": { + "chain_id": "D", + "total": 1.9321324825286865, + "cdr": 0.7654126882553101, + "framework": 1.9598487615585327, + "cdr_fw_aligned": 1.686909794807434, + "cdr1": 0.3944718539714813, + "cdr2": 0.3767096698284149, + "cdr3": 0.43220803141593933, + "cdr1_fw_aligned": 1.0201911926269531, + "cdr2_fw_aligned": 2.8845748901367188, + "cdr3_fw_aligned": 1.0989389419555664, + "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/8ywx_E_D_A_sample_3_rmsd_backbone.json b/8ywx_E_D_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..f3008d9f4a79fe3e36df230ba9797f022f7c1c72 --- /dev/null +++ b/8ywx_E_D_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8ywx_E_D_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.0842466354370117, + "cdr": 1.329484909772873, + "framework": 2.018808126449585, + "cdr_fw_aligned": 2.630664050579071 + }, + "num_pred_atoms": 3684, + "num_gt_atoms": 1720, + "num_aligned_atoms": 1720, + "alignment_coverage": { + "pred_coverage": 0.46688382193268185, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 2.148617744445801, + "cdr": 1.7839436531066895, + "framework": 1.9822971820831299, + "cdr_fw_aligned": 3.428896188735962, + "cdr1": 0.652180552482605, + "cdr2": 0.6950060129165649, + "cdr3": 1.6962389945983887, + "cdr1_fw_aligned": 2.664940595626831, + "cdr2_fw_aligned": 2.343838691711426, + "cdr3_fw_aligned": 4.342610836029053, + "num_residues": 218, + "num_cdr_residues": 50 + }, + "light_chain": { + "chain_id": "D", + "total": 2.0198755264282227, + "cdr": 0.8750261664390564, + "framework": 2.05531907081604, + "cdr_fw_aligned": 1.8324319124221802, + "cdr1": 0.5218669176101685, + "cdr2": 0.5663798451423645, + "cdr3": 0.8918711543083191, + "cdr1_fw_aligned": 1.3337818384170532, + "cdr2_fw_aligned": 2.6444551944732666, + "cdr3_fw_aligned": 1.568450689315796, + "num_residues": 212, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 2828, + "num_gt_atoms": 872, + "num_aligned_atoms": 872 + }, + "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/8ywx_E_D_A_sample_4_rmsd.json b/8ywx_E_D_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..fe67e5a59f74e6fe4cb808d09dbce788fef0e970 --- /dev/null +++ b/8ywx_E_D_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ywx_E_D_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.3955823183059692, + "cdr": 1.7834635376930237, + "framework": 2.3345009088516235, + "cdr_fw_aligned": 3.017370581626892 + }, + "num_pred_atoms": 6941, + "num_gt_atoms": 3263, + "num_aligned_atoms": 3211, + "alignment_coverage": { + "pred_coverage": 0.46261345627431205, + "gt_coverage": 0.9840637450199203, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 2.2419474124908447, + "cdr": 2.1064045429229736, + "framework": 2.1536431312561035, + "cdr_fw_aligned": 3.097553014755249, + "cdr1": 1.266737699508667, + "cdr2": 0.7306433916091919, + "cdr3": 2.519314765930176, + "cdr1_fw_aligned": 2.0183722972869873, + "cdr2_fw_aligned": 2.4792604446411133, + "cdr3_fw_aligned": 4.109832286834717, + "num_residues": 218, + "num_cdr_residues": 50 + }, + "light_chain": { + "chain_id": "D", + "total": 2.5492172241210938, + "cdr": 1.4605225324630737, + "framework": 2.5153586864471436, + "cdr_fw_aligned": 2.937188148498535, + "cdr1": 1.104779601097107, + "cdr2": 0.8254176378250122, + "cdr3": 1.2693408727645874, + "cdr1_fw_aligned": 2.9012296199798584, + "cdr2_fw_aligned": 2.4850966930389404, + "cdr3_fw_aligned": 3.2310657501220703, + "num_residues": 212, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 5313, + "num_gt_atoms": 1618, + "num_aligned_atoms": 1602 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1628, + "num_gt_atoms": 1645, + "num_aligned_atoms": 1609 + } +} \ No newline at end of file diff --git a/8yx9_H_L_A_sample_1_rmsd.json b/8yx9_H_L_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..6b9d4dde18cfefe2d966f1f0ce5ad80b6874d5cd --- /dev/null +++ b/8yx9_H_L_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8yx9_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.9012424945831299, + "cdr": 1.5021950602531433, + "framework": 1.8084573149681091, + "cdr_fw_aligned": 2.9510844945907593 + }, + "num_pred_atoms": 3303, + "num_gt_atoms": 3261, + "num_aligned_atoms": 3169, + "alignment_coverage": { + "pred_coverage": 0.9594308204662428, + "gt_coverage": 0.9717877951548605, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.726644515991211, + "cdr": 2.1999306678771973, + "framework": 2.5569565296173096, + "cdr_fw_aligned": 4.631593704223633, + "cdr1": 0.8530516028404236, + "cdr2": 1.8025635480880737, + "cdr3": 2.567600727081299, + "cdr1_fw_aligned": 5.2473297119140625, + "cdr2_fw_aligned": 4.727022647857666, + "cdr3_fw_aligned": 3.6790032386779785, + "num_residues": 212, + "num_cdr_residues": 18 + }, + "light_chain": { + "chain_id": "L", + "total": 1.0758404731750488, + "cdr": 0.8044594526290894, + "framework": 1.0599581003189087, + "cdr_fw_aligned": 1.2705752849578857, + "cdr1": 0.9395650625228882, + "cdr2": 0.36867383122444153, + "cdr3": 0.5499477982521057, + "cdr1_fw_aligned": 1.3589568138122559, + "cdr2_fw_aligned": 0.8379579782485962, + "cdr3_fw_aligned": 1.343803882598877, + "num_residues": 217, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1660, + "num_gt_atoms": 1587, + "num_aligned_atoms": 1555 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1643, + "num_gt_atoms": 1674, + "num_aligned_atoms": 1614 + } +} \ No newline at end of file diff --git a/8yx9_H_L_A_sample_2_rmsd.json b/8yx9_H_L_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0fa39f3346ee75cbaeb8f9c03a3fb1e46ff29ebd --- /dev/null +++ b/8yx9_H_L_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8yx9_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.613111972808838, + "cdr": 1.6406810283660889, + "framework": 1.5258874297142029, + "cdr_fw_aligned": 2.5310274362564087 + }, + "num_pred_atoms": 3303, + "num_gt_atoms": 3261, + "num_aligned_atoms": 3169, + "alignment_coverage": { + "pred_coverage": 0.9594308204662428, + "gt_coverage": 0.9717877951548605, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.1704132556915283, + "cdr": 2.5804014205932617, + "framework": 2.0241236686706543, + "cdr_fw_aligned": 3.705307960510254, + "cdr1": 0.788270115852356, + "cdr2": 1.8292542695999146, + "cdr3": 2.7296295166015625, + "cdr1_fw_aligned": 3.99406099319458, + "cdr2_fw_aligned": 3.7318482398986816, + "cdr3_fw_aligned": 3.3090949058532715, + "num_residues": 212, + "num_cdr_residues": 18 + }, + "light_chain": { + "chain_id": "L", + "total": 1.0558106899261475, + "cdr": 0.700960636138916, + "framework": 1.0276511907577515, + "cdr_fw_aligned": 1.3567469120025635, + "cdr1": 0.6873825192451477, + "cdr2": 0.3622671663761139, + "cdr3": 0.6592344641685486, + "cdr1_fw_aligned": 1.499070405960083, + "cdr2_fw_aligned": 0.8483296632766724, + "cdr3_fw_aligned": 1.3701356649398804, + "num_residues": 217, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1660, + "num_gt_atoms": 1587, + "num_aligned_atoms": 1555 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1643, + "num_gt_atoms": 1674, + "num_aligned_atoms": 1614 + } +} \ No newline at end of file diff --git a/8yx9_H_L_A_sample_2_rmsd_backbone.json b/8yx9_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..7cb0480205b642d473f829168c0562e9276bfd2c --- /dev/null +++ b/8yx9_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8yx9_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.373317688703537, + "cdr": 1.2808267325162888, + "framework": 1.2215490639209747, + "cdr_fw_aligned": 2.517555356025696 + }, + "num_pred_atoms": 1768, + "num_gt_atoms": 1716, + "num_aligned_atoms": 1716, + "alignment_coverage": { + "pred_coverage": 0.9705882352941176, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.0434792041778564, + "cdr": 2.1594433784484863, + "framework": 1.8133466243743896, + "cdr_fw_aligned": 3.8689846992492676, + "cdr1": 0.22805467247962952, + "cdr2": 1.6770997047424316, + "cdr3": 2.081996440887451, + "cdr1_fw_aligned": 4.21221923828125, + "cdr2_fw_aligned": 3.9037246704101562, + "cdr3_fw_aligned": 3.280515432357788, + "num_residues": 212, + "num_cdr_residues": 18 + }, + "light_chain": { + "chain_id": "L", + "total": 0.7031561732292175, + "cdr": 0.4022100865840912, + "framework": 0.6297515034675598, + "cdr_fw_aligned": 1.166126012802124, + "cdr1": 0.24860335886478424, + "cdr2": 0.20341895520687103, + "cdr3": 0.26602327823638916, + "cdr1_fw_aligned": 1.3403584957122803, + "cdr2_fw_aligned": 0.7405374646186829, + "cdr3_fw_aligned": 1.1086548566818237, + "num_residues": 217, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 892, + "num_gt_atoms": 848, + "num_aligned_atoms": 848 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 876, + "num_gt_atoms": 868, + "num_aligned_atoms": 868 + } +} \ No newline at end of file diff --git a/8yx9_H_L_A_sample_3_rmsd.json b/8yx9_H_L_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..ffdcc8464336516b2563c402d3af94ea93ece2e7 --- /dev/null +++ b/8yx9_H_L_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8yx9_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.518813669681549, + "cdr": 1.4536562860012054, + "framework": 1.4394167065620422, + "cdr_fw_aligned": 2.3487982749938965 + }, + "num_pred_atoms": 3303, + "num_gt_atoms": 3261, + "num_aligned_atoms": 3169, + "alignment_coverage": { + "pred_coverage": 0.9594308204662428, + "gt_coverage": 0.9717877951548605, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.798940658569336, + "cdr": 2.185903310775757, + "framework": 1.6714060306549072, + "cdr_fw_aligned": 3.1350932121276855, + "cdr1": 0.8225876092910767, + "cdr2": 1.725093960762024, + "cdr3": 1.6010833978652954, + "cdr1_fw_aligned": 3.492126226425171, + "cdr2_fw_aligned": 3.429323673248291, + "cdr3_fw_aligned": 2.312187910079956, + "num_residues": 212, + "num_cdr_residues": 18 + }, + "light_chain": { + "chain_id": "L", + "total": 1.2386866807937622, + "cdr": 0.721409261226654, + "framework": 1.2074273824691772, + "cdr_fw_aligned": 1.5625033378601074, + "cdr1": 0.7130250334739685, + "cdr2": 0.3876905143260956, + "cdr3": 0.6844135522842407, + "cdr1_fw_aligned": 1.748858094215393, + "cdr2_fw_aligned": 1.6842403411865234, + "cdr3_fw_aligned": 1.0851597785949707, + "num_residues": 217, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1660, + "num_gt_atoms": 1587, + "num_aligned_atoms": 1555 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1643, + "num_gt_atoms": 1674, + "num_aligned_atoms": 1614 + } +} \ No newline at end of file diff --git a/8yx9_H_L_A_sample_3_rmsd_backbone.json b/8yx9_H_L_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..0ea5b8cf20b4991d07f36e3d723e1f315b901d8d --- /dev/null +++ b/8yx9_H_L_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8yx9_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.3141457438468933, + "cdr": 1.080164059996605, + "framework": 1.1969586908817291, + "cdr_fw_aligned": 2.2648171186447144 + }, + "num_pred_atoms": 1768, + "num_gt_atoms": 1716, + "num_aligned_atoms": 1716, + "alignment_coverage": { + "pred_coverage": 0.9705882352941176, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.6710431575775146, + "cdr": 1.7730646133422852, + "framework": 1.4824172258377075, + "cdr_fw_aligned": 3.2033233642578125, + "cdr1": 0.2775082290172577, + "cdr2": 1.5763534307479858, + "cdr3": 1.2950228452682495, + "cdr1_fw_aligned": 3.5811450481414795, + "cdr2_fw_aligned": 3.543466567993164, + "cdr3_fw_aligned": 1.979599952697754, + "num_residues": 212, + "num_cdr_residues": 18 + }, + "light_chain": { + "chain_id": "L", + "total": 0.957248330116272, + "cdr": 0.3872635066509247, + "framework": 0.9115001559257507, + "cdr_fw_aligned": 1.3263108730316162, + "cdr1": 0.3118744194507599, + "cdr2": 0.22898483276367188, + "cdr3": 0.2788648307323456, + "cdr1_fw_aligned": 1.494437336921692, + "cdr2_fw_aligned": 1.5521304607391357, + "cdr3_fw_aligned": 0.7384313344955444, + "num_residues": 217, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 892, + "num_gt_atoms": 848, + "num_aligned_atoms": 848 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 876, + "num_gt_atoms": 868, + "num_aligned_atoms": 868 + } +} \ No newline at end of file diff --git a/8yz5_G_K_D_sample_3_rmsd_backbone.json b/8yz5_G_K_D_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..4efa5f32d05528ae8e33b57f11ba38a2c6532a4a --- /dev/null +++ b/8yz5_G_K_D_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8yz5_G_K_D_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.6777366399765015, + "cdr": 2.1412328481674194, + "framework": 1.3030961751937866, + "cdr_fw_aligned": 2.8639193177223206 + }, + "num_pred_atoms": 904, + "num_gt_atoms": 900, + "num_aligned_atoms": 900, + "alignment_coverage": { + "pred_coverage": 0.995575221238938, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 1.9819300174713135, + "cdr": 3.0722227096557617, + "framework": 1.3206043243408203, + "cdr_fw_aligned": 3.999647855758667, + "cdr1": 0.6219523549079895, + "cdr2": 1.091619610786438, + "cdr3": 2.4574637413024902, + "cdr1_fw_aligned": 2.2979702949523926, + "cdr2_fw_aligned": 2.2149102687835693, + "cdr3_fw_aligned": 5.389281272888184, + "num_residues": 119, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "K", + "total": 1.3735432624816895, + "cdr": 1.2102429866790771, + "framework": 1.285588026046753, + "cdr_fw_aligned": 1.7281907796859741, + "cdr1": 1.0087342262268066, + "cdr2": 0.49664685130119324, + "cdr3": 0.8787499070167542, + "cdr1_fw_aligned": 1.2421951293945312, + "cdr2_fw_aligned": 2.170625925064087, + "cdr3_fw_aligned": 1.8349730968475342, + "num_residues": 106, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 476, + "num_gt_atoms": 476, + "num_aligned_atoms": 476 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 428, + "num_gt_atoms": 424, + "num_aligned_atoms": 424 + } +} \ No newline at end of file diff --git a/8yz5_G_K_D_sample_4_rmsd.json b/8yz5_G_K_D_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..7696c13b30455fcf421672f7272fa2787a65bee9 --- /dev/null +++ b/8yz5_G_K_D_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8yz5_G_K_D_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.008772909641266, + "cdr": 2.301919460296631, + "framework": 1.8003877401351929, + "cdr_fw_aligned": 3.0575061440467834 + }, + "num_pred_atoms": 1662, + "num_gt_atoms": 1704, + "num_aligned_atoms": 1624, + "alignment_coverage": { + "pred_coverage": 0.9771359807460891, + "gt_coverage": 0.9530516431924883, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 2.3289787769317627, + "cdr": 3.2412564754486084, + "framework": 1.9315983057022095, + "cdr_fw_aligned": 4.218827724456787, + "cdr1": 0.77414470911026, + "cdr2": 1.0486797094345093, + "cdr3": 2.777641534805298, + "cdr1_fw_aligned": 2.125515937805176, + "cdr2_fw_aligned": 2.187314510345459, + "cdr3_fw_aligned": 5.811855316162109, + "num_residues": 119, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "K", + "total": 1.688567042350769, + "cdr": 1.3625824451446533, + "framework": 1.6691771745681763, + "cdr_fw_aligned": 1.8961845636367798, + "cdr1": 1.1747963428497314, + "cdr2": 0.8342034816741943, + "cdr3": 1.0864192247390747, + "cdr1_fw_aligned": 1.5539470911026, + "cdr2_fw_aligned": 2.3952014446258545, + "cdr3_fw_aligned": 1.8887553215026855, + "num_residues": 106, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 880, + "num_gt_atoms": 889, + "num_aligned_atoms": 863 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 782, + "num_gt_atoms": 815, + "num_aligned_atoms": 761 + } +} \ No newline at end of file diff --git a/8zc0_H_G_A_sample_0_rmsd_backbone.json b/8zc0_H_G_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..69c25eaf2f4d4c8d47fc865b7b17651a99346772 --- /dev/null +++ b/8zc0_H_G_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8zc0_H_G_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 4.7003014087677, + "cdr": 1.9469468593597412, + "framework": 4.597627758979797, + "cdr_fw_aligned": 6.0821967124938965 + }, + "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": 3.304978847503662, + "cdr": 2.439612627029419, + "framework": 3.2502100467681885, + "cdr_fw_aligned": 4.229417324066162, + "cdr1": 0.6344274282455444, + "cdr2": 1.214916706085205, + "cdr3": 2.3615942001342773, + "cdr1_fw_aligned": 4.267960548400879, + "cdr2_fw_aligned": 4.585442066192627, + "cdr3_fw_aligned": 4.088327407836914, + "num_residues": 221, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "G", + "total": 6.095623970031738, + "cdr": 1.4542810916900635, + "framework": 5.945045471191406, + "cdr_fw_aligned": 7.934976100921631, + "cdr1": 1.341713786125183, + "cdr2": 0.8191819787025452, + "cdr3": 0.6486152410507202, + "cdr1_fw_aligned": 8.767892837524414, + "cdr2_fw_aligned": 7.868410110473633, + "cdr3_fw_aligned": 6.869647026062012, + "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/8zc0_H_G_A_sample_1_rmsd_backbone.json b/8zc0_H_G_A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..03062753870dfe416cda1243fdb1fcb80fb7f89f --- /dev/null +++ b/8zc0_H_G_A_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8zc0_H_G_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 4.21962034702301, + "cdr": 2.4465339183807373, + "framework": 4.099000096321106, + "cdr_fw_aligned": 5.136265516281128 + }, + "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": 3.2740671634674072, + "cdr": 3.4744675159454346, + "framework": 2.9604146480560303, + "cdr_fw_aligned": 5.134669303894043, + "cdr1": 0.8443793654441833, + "cdr2": 1.170828104019165, + "cdr3": 3.8656606674194336, + "cdr1_fw_aligned": 4.852182388305664, + "cdr2_fw_aligned": 4.2931294441223145, + "cdr3_fw_aligned": 5.486917495727539, + "num_residues": 221, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "G", + "total": 5.165173530578613, + "cdr": 1.41860032081604, + "framework": 5.237585544586182, + "cdr_fw_aligned": 5.137861728668213, + "cdr1": 1.284207820892334, + "cdr2": 0.8748490214347839, + "cdr3": 0.7065161466598511, + "cdr1_fw_aligned": 5.210933685302734, + "cdr2_fw_aligned": 6.382325172424316, + "cdr3_fw_aligned": 4.047407150268555, + "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/8zc1_E_C_B_sample_0_rmsd.json b/8zc1_E_C_B_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..91611b43f34f6c971d53fcfff45e22fae164407e --- /dev/null +++ b/8zc1_E_C_B_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8zc1_E_C_B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 4.385671615600586, + "cdr": 2.0019043684005737, + "framework": 4.250953197479248, + "cdr_fw_aligned": 5.857508420944214 + }, + "num_pred_atoms": 3306, + "num_gt_atoms": 3252, + "num_aligned_atoms": 3138, + "alignment_coverage": { + "pred_coverage": 0.9491833030852994, + "gt_coverage": 0.9649446494464945, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 3.4655423164367676, + "cdr": 2.8456838130950928, + "framework": 3.4011268615722656, + "cdr_fw_aligned": 4.307455539703369, + "cdr1": 1.0125813484191895, + "cdr2": 1.187262773513794, + "cdr3": 3.014861583709717, + "cdr1_fw_aligned": 4.87018346786499, + "cdr2_fw_aligned": 3.8980257511138916, + "cdr3_fw_aligned": 4.197835445404053, + "num_residues": 221, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "C", + "total": 5.305800914764404, + "cdr": 1.1581249237060547, + "framework": 5.1007795333862305, + "cdr_fw_aligned": 7.407561302185059, + "cdr1": 1.1517460346221924, + "cdr2": 0.7006638646125793, + "cdr3": 0.8686873912811279, + "cdr1_fw_aligned": 8.243739128112793, + "cdr2_fw_aligned": 6.799667835235596, + "cdr3_fw_aligned": 6.705846786499023, + "num_residues": 213, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1686, + "num_gt_atoms": 1661, + "num_aligned_atoms": 1600 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1620, + "num_gt_atoms": 1591, + "num_aligned_atoms": 1538 + } +} \ No newline at end of file diff --git a/8zc1_E_C_B_sample_1_rmsd.json b/8zc1_E_C_B_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..15432733a5c311b955954db48fa9d54b99505b5d --- /dev/null +++ b/8zc1_E_C_B_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8zc1_E_C_B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 6.216888189315796, + "cdr": 2.746997833251953, + "framework": 5.905345439910889, + "cdr_fw_aligned": 9.021249532699585 + }, + "num_pred_atoms": 3306, + "num_gt_atoms": 3252, + "num_aligned_atoms": 3138, + "alignment_coverage": { + "pred_coverage": 0.9491833030852994, + "gt_coverage": 0.9649446494464945, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 5.041844367980957, + "cdr": 4.420658588409424, + "framework": 4.8833327293396, + "cdr_fw_aligned": 6.464501857757568, + "cdr1": 0.9641207456588745, + "cdr2": 1.2765560150146484, + "cdr3": 4.247727870941162, + "cdr1_fw_aligned": 6.616032600402832, + "cdr2_fw_aligned": 6.353311061859131, + "cdr3_fw_aligned": 6.440101146697998, + "num_residues": 221, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "C", + "total": 7.391932010650635, + "cdr": 1.0733370780944824, + "framework": 6.927358150482178, + "cdr_fw_aligned": 11.577997207641602, + "cdr1": 1.056572437286377, + "cdr2": 0.7684521079063416, + "cdr3": 0.8021968603134155, + "cdr1_fw_aligned": 12.87137508392334, + "cdr2_fw_aligned": 9.86785888671875, + "cdr3_fw_aligned": 10.951764106750488, + "num_residues": 213, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1686, + "num_gt_atoms": 1661, + "num_aligned_atoms": 1600 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1620, + "num_gt_atoms": 1591, + "num_aligned_atoms": 1538 + } +} \ No newline at end of file diff --git a/8zc1_E_C_B_sample_2_rmsd.json b/8zc1_E_C_B_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..3f7db5d9f539a95a386632a2f55681d47efd9995 --- /dev/null +++ b/8zc1_E_C_B_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8zc1_E_C_B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.8373265266418457, + "cdr": 2.1982486844062805, + "framework": 2.7045236825942993, + "cdr_fw_aligned": 3.7469793558120728 + }, + "num_pred_atoms": 3306, + "num_gt_atoms": 3252, + "num_aligned_atoms": 3138, + "alignment_coverage": { + "pred_coverage": 0.9491833030852994, + "gt_coverage": 0.9649446494464945, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 2.8557004928588867, + "cdr": 3.1506311893463135, + "framework": 2.540250062942505, + "cdr_fw_aligned": 4.8590474128723145, + "cdr1": 0.9485811591148376, + "cdr2": 1.177128791809082, + "cdr3": 3.232097625732422, + "cdr1_fw_aligned": 3.6297287940979004, + "cdr2_fw_aligned": 3.6787269115448, + "cdr3_fw_aligned": 5.551623344421387, + "num_residues": 221, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "C", + "total": 2.8189525604248047, + "cdr": 1.2458661794662476, + "framework": 2.8687973022460938, + "cdr_fw_aligned": 2.634911298751831, + "cdr1": 1.0995358228683472, + "cdr2": 0.760845422744751, + "cdr3": 0.9057015776634216, + "cdr1_fw_aligned": 2.797330379486084, + "cdr2_fw_aligned": 2.9528393745422363, + "cdr3_fw_aligned": 2.1931445598602295, + "num_residues": 213, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1686, + "num_gt_atoms": 1661, + "num_aligned_atoms": 1600 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1620, + "num_gt_atoms": 1591, + "num_aligned_atoms": 1538 + } +} \ No newline at end of file diff --git a/8zc1_E_C_B_sample_2_rmsd_backbone.json b/8zc1_E_C_B_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..7e31a7401fd61be1d1b8ce0d98683f5b6a62dbb6 --- /dev/null +++ b/8zc1_E_C_B_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8zc1_E_C_B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.5235265493392944, + "cdr": 1.7708595097064972, + "framework": 2.381807565689087, + "cdr_fw_aligned": 3.446143388748169 + }, + "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": "E", + "total": 2.5860679149627686, + "cdr": 2.6029880046844482, + "framework": 2.2555134296417236, + "cdr_fw_aligned": 4.474599838256836, + "cdr1": 0.42541345953941345, + "cdr2": 1.2011327743530273, + "cdr3": 2.421826124191284, + "cdr1_fw_aligned": 3.7730536460876465, + "cdr2_fw_aligned": 3.784937620162964, + "cdr3_fw_aligned": 4.916403770446777, + "num_residues": 221, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "C", + "total": 2.4609851837158203, + "cdr": 0.9387310147285461, + "framework": 2.50810170173645, + "cdr_fw_aligned": 2.417686939239502, + "cdr1": 0.831642210483551, + "cdr2": 0.5306187272071838, + "cdr3": 0.44127002358436584, + "cdr1_fw_aligned": 2.3685007095336914, + "cdr2_fw_aligned": 3.008084297180176, + "cdr3_fw_aligned": 2.0210976600646973, + "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/8zc1_E_C_B_sample_3_rmsd.json b/8zc1_E_C_B_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..b4b557fb2f397077bafe1790a66f26ec8e47eb5a --- /dev/null +++ b/8zc1_E_C_B_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8zc1_E_C_B_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 5.5103864669799805, + "cdr": 2.0964553356170654, + "framework": 5.185920238494873, + "cdr_fw_aligned": 8.485466241836548 + }, + "num_pred_atoms": 3306, + "num_gt_atoms": 3252, + "num_aligned_atoms": 3138, + "alignment_coverage": { + "pred_coverage": 0.9491833030852994, + "gt_coverage": 0.9649446494464945, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 4.623826503753662, + "cdr": 3.0059938430786133, + "framework": 4.340760231018066, + "cdr_fw_aligned": 7.207923412322998, + "cdr1": 1.008395791053772, + "cdr2": 1.2951592206954956, + "cdr3": 3.1922757625579834, + "cdr1_fw_aligned": 6.061042308807373, + "cdr2_fw_aligned": 5.464041233062744, + "cdr3_fw_aligned": 8.050241470336914, + "num_residues": 221, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "C", + "total": 6.396946430206299, + "cdr": 1.1869168281555176, + "framework": 6.03108024597168, + "cdr_fw_aligned": 9.763009071350098, + "cdr1": 1.0943055152893066, + "cdr2": 0.7516152858734131, + "cdr3": 0.9773192405700684, + "cdr1_fw_aligned": 10.86646556854248, + "cdr2_fw_aligned": 8.502331733703613, + "cdr3_fw_aligned": 9.113896369934082, + "num_residues": 213, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1686, + "num_gt_atoms": 1661, + "num_aligned_atoms": 1600 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1620, + "num_gt_atoms": 1591, + "num_aligned_atoms": 1538 + } +} \ No newline at end of file diff --git a/8zc1_E_C_B_sample_3_rmsd_backbone.json b/8zc1_E_C_B_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..ca2bbf0cea9acba192030b406e23e3ea53e9478a --- /dev/null +++ b/8zc1_E_C_B_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8zc1_E_C_B_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 5.3931920528411865, + "cdr": 1.5844694077968597, + "framework": 5.03227162361145, + "cdr_fw_aligned": 8.425968170166016 + }, + "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": "E", + "total": 4.50368595123291, + "cdr": 2.2636594772338867, + "framework": 4.1348137855529785, + "cdr_fw_aligned": 7.544083595275879, + "cdr1": 0.5444372892379761, + "cdr2": 1.2044137716293335, + "cdr3": 1.9873605966567993, + "cdr1_fw_aligned": 6.588535785675049, + "cdr2_fw_aligned": 5.97006893157959, + "cdr3_fw_aligned": 8.321978569030762, + "num_residues": 221, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "C", + "total": 6.282698154449463, + "cdr": 0.9052793383598328, + "framework": 5.929729461669922, + "cdr_fw_aligned": 9.307852745056152, + "cdr1": 0.8320415019989014, + "cdr2": 0.516363263130188, + "cdr3": 0.46783316135406494, + "cdr1_fw_aligned": 10.344207763671875, + "cdr2_fw_aligned": 8.156179428100586, + "cdr3_fw_aligned": 8.68130111694336, + "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_4_rmsd.json b/8zc5_E_C_B_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..89636fcf61ff5044c1c6111f1373746e8f8758fb --- /dev/null +++ b/8zc5_E_C_B_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8zc5_E_C_B_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.545896828174591, + "cdr": 1.848285436630249, + "framework": 1.3983872532844543, + "cdr_fw_aligned": 1.9594207406044006 + }, + "num_pred_atoms": 1721, + "num_gt_atoms": 1783, + "num_aligned_atoms": 1669, + "alignment_coverage": { + "pred_coverage": 0.9697850087158628, + "gt_coverage": 0.9360628154795289, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.6526674032211304, + "cdr": 2.4837682247161865, + "framework": 1.3110530376434326, + "cdr_fw_aligned": 2.586853265762329, + "cdr1": 0.9052672982215881, + "cdr2": 1.2832432985305786, + "cdr3": 3.0623085498809814, + "cdr1_fw_aligned": 1.1710844039916992, + "cdr2_fw_aligned": 1.594612956047058, + "cdr3_fw_aligned": 3.1710360050201416, + "num_residues": 124, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "C", + "total": 1.4391262531280518, + "cdr": 1.2128026485443115, + "framework": 1.485721468925476, + "cdr_fw_aligned": 1.3319882154464722, + "cdr1": 1.1670923233032227, + "cdr2": 0.6350641846656799, + "cdr3": 0.9772506952285767, + "cdr1_fw_aligned": 1.358986258506775, + "cdr2_fw_aligned": 1.2868578433990479, + "cdr3_fw_aligned": 1.327741265296936, + "num_residues": 109, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 944, + "num_gt_atoms": 973, + "num_aligned_atoms": 912 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 777, + "num_gt_atoms": 810, + "num_aligned_atoms": 757 + } +} \ No newline at end of file diff --git a/8zer_H__G_sample_0_rmsd_backbone.json b/8zer_H__G_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..a7c27d90b27e6ab8903bb04ef8c0f75688bcb89a --- /dev/null +++ b/8zer_H__G_sample_0_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8zer_H__G_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.190627336502075, + "cdr": 2.861607313156128, + "framework": 0.8527432680130005, + "cdr_fw_aligned": 5.491748809814453 + }, + "num_pred_atoms": 584, + "num_gt_atoms": 492, + "num_aligned_atoms": 492, + "alignment_coverage": { + "pred_coverage": 0.8424657534246576, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.190627336502075, + "cdr": 2.861607313156128, + "framework": 0.8527432680130005, + "cdr_fw_aligned": 5.491748809814453, + "cdr1": 2.0507805347442627, + "cdr2": 0.15466661751270294, + "cdr3": 1.864419937133789, + "cdr1_fw_aligned": 4.492374897003174, + "cdr2_fw_aligned": 0.967290461063385, + "cdr3_fw_aligned": 6.838994979858398, + "num_residues": 123, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 584, + "num_gt_atoms": 492, + "num_aligned_atoms": 492 + } +} \ No newline at end of file diff --git a/8zer_H__G_sample_1_rmsd_backbone.json b/8zer_H__G_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..3dbf8db7671b9f56fb8a59ba3161d383f2722dc5 --- /dev/null +++ b/8zer_H__G_sample_1_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8zer_H__G_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.5398184061050415, + "cdr": 2.296072006225586, + "framework": 0.855251133441925, + "cdr_fw_aligned": 3.514312744140625 + }, + "num_pred_atoms": 584, + "num_gt_atoms": 492, + "num_aligned_atoms": 492, + "alignment_coverage": { + "pred_coverage": 0.8424657534246576, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.5398184061050415, + "cdr": 2.296072006225586, + "framework": 0.855251133441925, + "cdr_fw_aligned": 3.514312744140625, + "cdr1": 1.674380898475647, + "cdr2": 0.16336053609848022, + "cdr3": 1.252787470817566, + "cdr1_fw_aligned": 3.088827133178711, + "cdr2_fw_aligned": 0.40173691511154175, + "cdr3_fw_aligned": 4.307118892669678, + "num_residues": 123, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 584, + "num_gt_atoms": 492, + "num_aligned_atoms": 492 + } +} \ No newline at end of file diff --git a/8zes_E__D_sample_0_rmsd.json b/8zes_E__D_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..266aba07abe17c7271cfbec7377fb3b8797227f3 --- /dev/null +++ b/8zes_E__D_sample_0_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8zes_E__D_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.135359048843384, + "cdr": 3.6971306800842285, + "framework": 1.1126682758331299, + "cdr_fw_aligned": 4.894900321960449 + }, + "num_pred_atoms": 1091, + "num_gt_atoms": 931, + "num_aligned_atoms": 884, + "alignment_coverage": { + "pred_coverage": 0.8102658111824015, + "gt_coverage": 0.949516648764769, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 2.135359048843384, + "cdr": 3.6971306800842285, + "framework": 1.1126682758331299, + "cdr_fw_aligned": 4.894900321960449, + "cdr1": 3.856689214706421, + "cdr2": 1.301338791847229, + "cdr3": 2.1095829010009766, + "cdr1_fw_aligned": 5.629348278045654, + "cdr2_fw_aligned": 1.8394542932510376, + "cdr3_fw_aligned": 5.445398330688477, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1091, + "num_gt_atoms": 931, + "num_aligned_atoms": 884 + } +} \ No newline at end of file diff --git a/8zes_E__D_sample_0_rmsd_backbone.json b/8zes_E__D_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..960217365fd3cb9b4e649112a8a688b339cfa9f7 --- /dev/null +++ b/8zes_E__D_sample_0_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8zes_E__D_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.8692342042922974, + "cdr": 2.71775484085083, + "framework": 0.8115739822387695, + "cdr_fw_aligned": 4.473954200744629 + }, + "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": 1.8692342042922974, + "cdr": 2.71775484085083, + "framework": 0.8115739822387695, + "cdr_fw_aligned": 4.473954200744629, + "cdr1": 2.1899683475494385, + "cdr2": 0.3232230246067047, + "cdr3": 1.898072600364685, + "cdr1_fw_aligned": 3.5086581707000732, + "cdr2_fw_aligned": 1.8018749952316284, + "cdr3_fw_aligned": 5.533105850219727, + "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/8zes_E__D_sample_1_rmsd.json b/8zes_E__D_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..64f3273e20e1a42ae334953832a20667d18367dd --- /dev/null +++ b/8zes_E__D_sample_1_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8zes_E__D_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.2449283599853516, + "cdr": 3.8069844245910645, + "framework": 1.174066185951233, + "cdr_fw_aligned": 5.169342041015625 + }, + "num_pred_atoms": 1091, + "num_gt_atoms": 931, + "num_aligned_atoms": 884, + "alignment_coverage": { + "pred_coverage": 0.8102658111824015, + "gt_coverage": 0.949516648764769, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 2.2449283599853516, + "cdr": 3.8069844245910645, + "framework": 1.174066185951233, + "cdr_fw_aligned": 5.169342041015625, + "cdr1": 3.9834866523742676, + "cdr2": 1.6066973209381104, + "cdr3": 2.192537307739258, + "cdr1_fw_aligned": 6.265574932098389, + "cdr2_fw_aligned": 2.0440123081207275, + "cdr3_fw_aligned": 5.5263671875, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1091, + "num_gt_atoms": 931, + "num_aligned_atoms": 884 + } +} \ No newline at end of file diff --git a/8zhe_H_L_A_sample_4_rmsd_backbone.json b/8zhe_H_L_A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..497b4d689b280444ab8d83437c64220404d12cdc --- /dev/null +++ b/8zhe_H_L_A_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8zhe_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 4.330137252807617, + "cdr": 1.4733840823173523, + "framework": 4.2161794900894165, + "cdr_fw_aligned": 5.522717475891113 + }, + "num_pred_atoms": 1932, + "num_gt_atoms": 1740, + "num_aligned_atoms": 1740, + "alignment_coverage": { + "pred_coverage": 0.9006211180124224, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 4.058030128479004, + "cdr": 1.5598866939544678, + "framework": 3.8250062465667725, + "cdr_fw_aligned": 6.158964157104492, + "cdr1": 0.5224415063858032, + "cdr2": 0.29374366998672485, + "cdr3": 1.623835563659668, + "cdr1_fw_aligned": 6.957600116729736, + "cdr2_fw_aligned": 5.042807102203369, + "cdr3_fw_aligned": 6.171441078186035, + "num_residues": 221, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 4.6022443771362305, + "cdr": 1.3868814706802368, + "framework": 4.6073527336120605, + "cdr_fw_aligned": 4.886470794677734, + "cdr1": 1.0514507293701172, + "cdr2": 0.6264901757240295, + "cdr3": 0.9686927795410156, + "cdr1_fw_aligned": 4.981658935546875, + "cdr2_fw_aligned": 5.323975563049316, + "cdr3_fw_aligned": 4.364182949066162, + "num_residues": 214, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 972, + "num_gt_atoms": 884, + "num_aligned_atoms": 884 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 960, + "num_gt_atoms": 856, + "num_aligned_atoms": 856 + } +} \ No newline at end of file diff --git a/8zhg_H_L_C_sample_0_rmsd_backbone.json b/8zhg_H_L_C_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..c8ebaaebb4dc894c21f0e3c5723223f6b7d80ec9 --- /dev/null +++ b/8zhg_H_L_C_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8zhg_H_L_C_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.2245091795921326, + "cdr": 1.1485846638679504, + "framework": 1.2086201310157776, + "cdr_fw_aligned": 1.3484984636306763 + }, + "num_pred_atoms": 1060, + "num_gt_atoms": 916, + "num_aligned_atoms": 916, + "alignment_coverage": { + "pred_coverage": 0.8641509433962264, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.171136736869812, + "cdr": 1.2821584939956665, + "framework": 1.0921498537063599, + "cdr_fw_aligned": 1.512850046157837, + "cdr1": 0.5775715112686157, + "cdr2": 0.3838186264038086, + "cdr3": 1.408103108406067, + "cdr1_fw_aligned": 1.0141446590423584, + "cdr2_fw_aligned": 0.5012555122375488, + "cdr3_fw_aligned": 2.0498905181884766, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.2778816223144531, + "cdr": 1.0150108337402344, + "framework": 1.3250904083251953, + "cdr_fw_aligned": 1.1841468811035156, + "cdr1": 0.8688518404960632, + "cdr2": 0.7775864601135254, + "cdr3": 0.8493767976760864, + "cdr1_fw_aligned": 1.0639386177062988, + "cdr2_fw_aligned": 1.2830934524536133, + "cdr3_fw_aligned": 1.2659364938735962, + "num_residues": 109, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 556, + "num_gt_atoms": 480, + "num_aligned_atoms": 480 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 504, + "num_gt_atoms": 436, + "num_aligned_atoms": 436 + } +} \ No newline at end of file diff --git a/8zhg_H_L_C_sample_1_rmsd_backbone.json b/8zhg_H_L_C_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..4a56c15cedd73bd0e0f7edd53481a929e7f870c3 --- /dev/null +++ b/8zhg_H_L_C_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8zhg_H_L_C_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.2268496751785278, + "cdr": 1.1384785771369934, + "framework": 1.1916113495826721, + "cdr_fw_aligned": 1.4311437606811523 + }, + "num_pred_atoms": 1060, + "num_gt_atoms": 916, + "num_aligned_atoms": 916, + "alignment_coverage": { + "pred_coverage": 0.8641509433962264, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.1136255264282227, + "cdr": 1.1675608158111572, + "framework": 1.0484861135482788, + "cdr_fw_aligned": 1.4036720991134644, + "cdr1": 0.6320222020149231, + "cdr2": 0.3107340633869171, + "cdr3": 1.1147905588150024, + "cdr1_fw_aligned": 1.1072720289230347, + "cdr2_fw_aligned": 0.4424770474433899, + "cdr3_fw_aligned": 1.8471181392669678, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.340073823928833, + "cdr": 1.1093963384628296, + "framework": 1.3347365856170654, + "cdr_fw_aligned": 1.4586154222488403, + "cdr1": 0.828117847442627, + "cdr2": 0.7888943552970886, + "cdr3": 0.9371346235275269, + "cdr1_fw_aligned": 1.1220899820327759, + "cdr2_fw_aligned": 1.4441035985946655, + "cdr3_fw_aligned": 1.8478984832763672, + "num_residues": 109, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 556, + "num_gt_atoms": 480, + "num_aligned_atoms": 480 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 504, + "num_gt_atoms": 436, + "num_aligned_atoms": 436 + } +} \ No newline at end of file diff --git a/8zhg_H_L_C_sample_2_rmsd.json b/8zhg_H_L_C_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..99724c439825d2e98d493018df3cb555b4f4a1b5 --- /dev/null +++ b/8zhg_H_L_C_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8zhg_H_L_C_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.685173511505127, + "cdr": 1.1627175211906433, + "framework": 1.767317771911621, + "cdr_fw_aligned": 1.3366262912750244 + }, + "num_pred_atoms": 1936, + "num_gt_atoms": 1746, + "num_aligned_atoms": 1647, + "alignment_coverage": { + "pred_coverage": 0.8507231404958677, + "gt_coverage": 0.9432989690721649, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.5747498273849487, + "cdr": 1.2160767316818237, + "framework": 1.6157728433609009, + "cdr_fw_aligned": 1.3637034893035889, + "cdr1": 0.9026538729667664, + "cdr2": 0.6938871741294861, + "cdr3": 1.4207453727722168, + "cdr1_fw_aligned": 1.220704436302185, + "cdr2_fw_aligned": 0.7946255207061768, + "cdr3_fw_aligned": 1.7096487283706665, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.7955971956253052, + "cdr": 1.109358310699463, + "framework": 1.9188627004623413, + "cdr_fw_aligned": 1.30954909324646, + "cdr1": 0.9765053987503052, + "cdr2": 1.0221734046936035, + "cdr3": 0.858278214931488, + "cdr1_fw_aligned": 1.14485502243042, + "cdr2_fw_aligned": 1.5547815561294556, + "cdr3_fw_aligned": 1.3061226606369019, + "num_residues": 109, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1038, + "num_gt_atoms": 926, + "num_aligned_atoms": 882 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 898, + "num_gt_atoms": 820, + "num_aligned_atoms": 765 + } +} \ No newline at end of file diff --git a/8zhg_H_L_C_sample_3_rmsd.json b/8zhg_H_L_C_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..1efe069cbd87098b4f98b12660c373bc9574e9eb --- /dev/null +++ b/8zhg_H_L_C_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8zhg_H_L_C_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.6953810453414917, + "cdr": 1.2749140858650208, + "framework": 1.7582189440727234, + "cdr_fw_aligned": 1.4724867343902588 + }, + "num_pred_atoms": 1936, + "num_gt_atoms": 1746, + "num_aligned_atoms": 1647, + "alignment_coverage": { + "pred_coverage": 0.8507231404958677, + "gt_coverage": 0.9432989690721649, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.6028848886489868, + "cdr": 1.3993079662322998, + "framework": 1.6251184940338135, + "cdr_fw_aligned": 1.508815884590149, + "cdr1": 0.939180314540863, + "cdr2": 0.6861494779586792, + "cdr3": 1.6010606288909912, + "cdr1_fw_aligned": 1.3424148559570312, + "cdr2_fw_aligned": 0.84536212682724, + "cdr3_fw_aligned": 1.905717134475708, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.7878772020339966, + "cdr": 1.1505202054977417, + "framework": 1.8913193941116333, + "cdr_fw_aligned": 1.4361575841903687, + "cdr1": 1.1202824115753174, + "cdr2": 0.9390814900398254, + "cdr3": 0.9367682337760925, + "cdr1_fw_aligned": 1.268002986907959, + "cdr2_fw_aligned": 1.4051543474197388, + "cdr3_fw_aligned": 1.641785740852356, + "num_residues": 109, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1038, + "num_gt_atoms": 926, + "num_aligned_atoms": 882 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 898, + "num_gt_atoms": 820, + "num_aligned_atoms": 765 + } +} \ No newline at end of file diff --git a/8zpb_B__A_sample_0_rmsd.json b/8zpb_B__A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0ecb72cf27625d72c4b9994dc44f9c2413cf52ea --- /dev/null +++ b/8zpb_B__A_sample_0_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8zpb_B__A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.7129313945770264, + "cdr": 3.1610960960388184, + "framework": 0.8706103563308716, + "cdr_fw_aligned": 3.9081060886383057 + }, + "num_pred_atoms": 902, + "num_gt_atoms": 913, + "num_aligned_atoms": 868, + "alignment_coverage": { + "pred_coverage": 0.9623059866962306, + "gt_coverage": 0.9507119386637459, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.7129313945770264, + "cdr": 3.1610960960388184, + "framework": 0.8706103563308716, + "cdr_fw_aligned": 3.9081060886383057, + "cdr1": 0.9705566167831421, + "cdr2": 0.7913764119148254, + "cdr3": 2.6323587894439697, + "cdr1_fw_aligned": 1.1516332626342773, + "cdr2_fw_aligned": 1.2562018632888794, + "cdr3_fw_aligned": 5.413061618804932, + "num_residues": 116, + "num_cdr_residues": 24 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 902, + "num_gt_atoms": 913, + "num_aligned_atoms": 868 + } +} \ No newline at end of file diff --git a/8zpb_B__A_sample_1_rmsd.json b/8zpb_B__A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..80be08098868a1170cf8ff79cfdaaa764164539a --- /dev/null +++ b/8zpb_B__A_sample_1_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8zpb_B__A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.041348457336426, + "cdr": 4.04705810546875, + "framework": 0.8442196846008301, + "cdr_fw_aligned": 4.798822402954102 + }, + "num_pred_atoms": 902, + "num_gt_atoms": 913, + "num_aligned_atoms": 868, + "alignment_coverage": { + "pred_coverage": 0.9623059866962306, + "gt_coverage": 0.9507119386637459, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 2.041348457336426, + "cdr": 4.04705810546875, + "framework": 0.8442196846008301, + "cdr_fw_aligned": 4.798822402954102, + "cdr1": 1.0055854320526123, + "cdr2": 0.9183254837989807, + "cdr3": 4.067563533782959, + "cdr1_fw_aligned": 1.2672923803329468, + "cdr2_fw_aligned": 1.5465441942214966, + "cdr3_fw_aligned": 6.664294719696045, + "num_residues": 116, + "num_cdr_residues": 24 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 902, + "num_gt_atoms": 913, + "num_aligned_atoms": 868 + } +} \ No newline at end of file diff --git a/9axl_H_L_B_sample_2_rmsd_backbone.json b/9axl_H_L_B_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..bcbafcc8e3febb45a71a1044b77ce504188f3321 --- /dev/null +++ b/9axl_H_L_B_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "9axl_H_L_B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.4907109141349792, + "cdr": 1.7983216345310211, + "framework": 1.265334665775299, + "cdr_fw_aligned": 2.6825133562088013 + }, + "num_pred_atoms": 1760, + "num_gt_atoms": 1759, + "num_aligned_atoms": 1759, + "alignment_coverage": { + "pred_coverage": 0.9994318181818181, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.6888389587402344, + "cdr": 2.6413073539733887, + "framework": 1.3140461444854736, + "cdr_fw_aligned": 3.5098936557769775, + "cdr1": 1.1768157482147217, + "cdr2": 0.8073029518127441, + "cdr3": 3.345226287841797, + "cdr1_fw_aligned": 2.139741897583008, + "cdr2_fw_aligned": 1.4301509857177734, + "cdr3_fw_aligned": 4.422526836395264, + "num_residues": 227, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "L", + "total": 1.2925828695297241, + "cdr": 0.9553359150886536, + "framework": 1.2166231870651245, + "cdr_fw_aligned": 1.855133056640625, + "cdr1": 0.9207543730735779, + "cdr2": 0.33342453837394714, + "cdr3": 1.0342974662780762, + "cdr1_fw_aligned": 1.9827079772949219, + "cdr2_fw_aligned": 1.4807308912277222, + "cdr3_fw_aligned": 1.9669387340545654, + "num_residues": 213, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 908, + "num_gt_atoms": 907, + "num_aligned_atoms": 907 + }, + "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/9b9y_N__R_sample_0_rmsd.json b/9b9y_N__R_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..ccb3aa6fe8c1bf851df3f0d861c7b5d201fe4994 --- /dev/null +++ b/9b9y_N__R_sample_0_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9b9y_N__R_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.3833608627319336, + "cdr": 4.103999614715576, + "framework": 1.5099338293075562, + "cdr_fw_aligned": 4.853698253631592 + }, + "num_pred_atoms": 952, + "num_gt_atoms": 942, + "num_aligned_atoms": 894, + "alignment_coverage": { + "pred_coverage": 0.9390756302521008, + "gt_coverage": 0.9490445859872612, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "N", + "total": 2.3833608627319336, + "cdr": 4.103999614715576, + "framework": 1.5099338293075562, + "cdr_fw_aligned": 4.853698253631592, + "cdr1": 4.029504299163818, + "cdr2": 2.115150213241577, + "cdr3": 3.578167676925659, + "cdr1_fw_aligned": 5.371707439422607, + "cdr2_fw_aligned": 3.351261615753174, + "cdr3_fw_aligned": 5.015275955200195, + "num_residues": 123, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 952, + "num_gt_atoms": 942, + "num_aligned_atoms": 894 + } +} \ No newline at end of file diff --git a/9b9y_N__R_sample_1_rmsd.json b/9b9y_N__R_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..83ffccda7a15ae19deb262924dcbd8fe13f95b3d --- /dev/null +++ b/9b9y_N__R_sample_1_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9b9y_N__R_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.4648163318634033, + "cdr": 4.038157939910889, + "framework": 1.494271993637085, + "cdr_fw_aligned": 5.153748035430908 + }, + "num_pred_atoms": 952, + "num_gt_atoms": 942, + "num_aligned_atoms": 894, + "alignment_coverage": { + "pred_coverage": 0.9390756302521008, + "gt_coverage": 0.9490445859872612, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "N", + "total": 2.4648163318634033, + "cdr": 4.038157939910889, + "framework": 1.494271993637085, + "cdr_fw_aligned": 5.153748035430908, + "cdr1": 2.903547525405884, + "cdr2": 1.6427124738693237, + "cdr3": 3.936596155166626, + "cdr1_fw_aligned": 3.692687749862671, + "cdr2_fw_aligned": 2.7699732780456543, + "cdr3_fw_aligned": 6.229578495025635, + "num_residues": 123, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 952, + "num_gt_atoms": 942, + "num_aligned_atoms": 894 + } +} \ No newline at end of file diff --git a/9b9y_N__R_sample_2_rmsd.json b/9b9y_N__R_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..5d6aa0a8af00378961f104f401a56a7ba1b6abaa --- /dev/null +++ b/9b9y_N__R_sample_2_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9b9y_N__R_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.9766013622283936, + "cdr": 4.084646701812744, + "framework": 2.1349987983703613, + "cdr_fw_aligned": 5.875288486480713 + }, + "num_pred_atoms": 952, + "num_gt_atoms": 942, + "num_aligned_atoms": 894, + "alignment_coverage": { + "pred_coverage": 0.9390756302521008, + "gt_coverage": 0.9490445859872612, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "N", + "total": 2.9766013622283936, + "cdr": 4.084646701812744, + "framework": 2.1349987983703613, + "cdr_fw_aligned": 5.875288486480713, + "cdr1": 3.707331895828247, + "cdr2": 2.0846455097198486, + "cdr3": 3.672995090484619, + "cdr1_fw_aligned": 5.697823524475098, + "cdr2_fw_aligned": 3.028583526611328, + "cdr3_fw_aligned": 6.620324611663818, + "num_residues": 123, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 952, + "num_gt_atoms": 942, + "num_aligned_atoms": 894 + } +} \ No newline at end of file diff --git a/9b9y_N__R_sample_3_rmsd.json b/9b9y_N__R_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..e2c955c9bddf673e40d2297a2a302ef60b6f853f --- /dev/null +++ b/9b9y_N__R_sample_3_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9b9y_N__R_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.6850454807281494, + "cdr": 4.169597625732422, + "framework": 1.357713222503662, + "cdr_fw_aligned": 6.1499433517456055 + }, + "num_pred_atoms": 952, + "num_gt_atoms": 942, + "num_aligned_atoms": 894, + "alignment_coverage": { + "pred_coverage": 0.9390756302521008, + "gt_coverage": 0.9490445859872612, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "N", + "total": 2.6850454807281494, + "cdr": 4.169597625732422, + "framework": 1.357713222503662, + "cdr_fw_aligned": 6.1499433517456055, + "cdr1": 3.7751176357269287, + "cdr2": 2.007995128631592, + "cdr3": 3.6934828758239746, + "cdr1_fw_aligned": 4.793701648712158, + "cdr2_fw_aligned": 3.2875304222106934, + "cdr3_fw_aligned": 7.323879718780518, + "num_residues": 123, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 952, + "num_gt_atoms": 942, + "num_aligned_atoms": 894 + } +} \ No newline at end of file diff --git a/9b9y_N__R_sample_4_rmsd_backbone.json b/9b9y_N__R_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..ff36d0078e406f303429575bb51018fa24278647 --- /dev/null +++ b/9b9y_N__R_sample_4_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "9b9y_N__R_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.9106134176254272, + "cdr": 3.436387538909912, + "framework": 0.9875776171684265, + "cdr_fw_aligned": 3.789660692214966 + }, + "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": 1.9106134176254272, + "cdr": 3.436387538909912, + "framework": 0.9875776171684265, + "cdr_fw_aligned": 3.789660692214966, + "cdr1": 3.128871440887451, + "cdr2": 1.8409883975982666, + "cdr3": 2.663315773010254, + "cdr1_fw_aligned": 4.4037065505981445, + "cdr2_fw_aligned": 3.424633264541626, + "cdr3_fw_aligned": 3.575810432434082, + "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/9bdg_D_G_B_sample_0_rmsd.json b/9bdg_D_G_B_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..64c3ab1e26cbbbb4937f41b193d20249637eb363 --- /dev/null +++ b/9bdg_D_G_B_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9bdg_D_G_B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.1391816139221191, + "cdr": 1.2449834942817688, + "framework": 1.0525999069213867, + "cdr_fw_aligned": 1.475998878479004 + }, + "num_pred_atoms": 3367, + "num_gt_atoms": 1778, + "num_aligned_atoms": 1687, + "alignment_coverage": { + "pred_coverage": 0.501039501039501, + "gt_coverage": 0.9488188976377953, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.117125153541565, + "cdr": 1.3789218664169312, + "framework": 0.9826300144195557, + "cdr_fw_aligned": 1.5616884231567383, + "cdr1": 0.8813018202781677, + "cdr2": 0.3468336760997772, + "cdr3": 1.6335389614105225, + "cdr1_fw_aligned": 1.0726661682128906, + "cdr2_fw_aligned": 0.8074176907539368, + "cdr3_fw_aligned": 1.9631433486938477, + "num_residues": 125, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "G", + "total": 1.1612380743026733, + "cdr": 1.1110451221466064, + "framework": 1.1225697994232178, + "cdr_fw_aligned": 1.3903093338012695, + "cdr1": 1.3002203702926636, + "cdr2": 0.45007216930389404, + "cdr3": 0.9893720149993896, + "cdr1_fw_aligned": 1.5513954162597656, + "cdr2_fw_aligned": 0.8107779622077942, + "cdr3_fw_aligned": 1.4641517400741577, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1757, + "num_gt_atoms": 975, + "num_aligned_atoms": 918 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1610, + "num_gt_atoms": 803, + "num_aligned_atoms": 769 + } +} \ No newline at end of file diff --git a/9bdg_D_G_B_sample_0_rmsd_backbone.json b/9bdg_D_G_B_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..42d5ab13b4be2951fa578d66815b1f57952e4345 --- /dev/null +++ b/9bdg_D_G_B_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "9bdg_D_G_B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 0.8121401369571686, + "cdr": 0.8528089225292206, + "framework": 0.6798681616783142, + "cdr_fw_aligned": 1.217383325099945 + }, + "num_pred_atoms": 1812, + "num_gt_atoms": 928, + "num_aligned_atoms": 928, + "alignment_coverage": { + "pred_coverage": 0.5121412803532008, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 0.7699394226074219, + "cdr": 0.9679621458053589, + "framework": 0.5671957731246948, + "cdr_fw_aligned": 1.2739454507827759, + "cdr1": 0.37183794379234314, + "cdr2": 0.32109713554382324, + "cdr3": 1.0814237594604492, + "cdr1_fw_aligned": 0.6760087609291077, + "cdr2_fw_aligned": 0.7942435145378113, + "cdr3_fw_aligned": 1.5827521085739136, + "num_residues": 125, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "G", + "total": 0.8543408513069153, + "cdr": 0.7376556992530823, + "framework": 0.7925405502319336, + "cdr_fw_aligned": 1.1608211994171143, + "cdr1": 0.8207564353942871, + "cdr2": 0.34720173478126526, + "cdr3": 0.6136743426322937, + "cdr1_fw_aligned": 1.245844841003418, + "cdr2_fw_aligned": 0.8347995281219482, + "cdr3_fw_aligned": 1.2561300992965698, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 956, + "num_gt_atoms": 500, + "num_aligned_atoms": 500 + }, + "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/9bdg_D_G_B_sample_1_rmsd.json b/9bdg_D_G_B_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..4b5076accf821e5a085e6fd82cf8017e1d3b758c --- /dev/null +++ b/9bdg_D_G_B_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9bdg_D_G_B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.0759197175502777, + "cdr": 0.9843091666698456, + "framework": 1.0500545799732208, + "cdr_fw_aligned": 1.2445147633552551 + }, + "num_pred_atoms": 3367, + "num_gt_atoms": 1778, + "num_aligned_atoms": 1687, + "alignment_coverage": { + "pred_coverage": 0.501039501039501, + "gt_coverage": 0.9488188976377953, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 0.969978392124176, + "cdr": 0.9036357998847961, + "framework": 0.9394379258155823, + "cdr_fw_aligned": 1.1329691410064697, + "cdr1": 0.7968258261680603, + "cdr2": 0.33213600516319275, + "cdr3": 0.9382874369621277, + "cdr1_fw_aligned": 1.054687261581421, + "cdr2_fw_aligned": 0.9162401556968689, + "cdr3_fw_aligned": 1.2499504089355469, + "num_residues": 125, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "G", + "total": 1.1818610429763794, + "cdr": 1.064982533454895, + "framework": 1.1606712341308594, + "cdr_fw_aligned": 1.3560603857040405, + "cdr1": 1.2507529258728027, + "cdr2": 0.43147116899490356, + "cdr3": 0.9230960607528687, + "cdr1_fw_aligned": 1.5321643352508545, + "cdr2_fw_aligned": 0.7355970740318298, + "cdr3_fw_aligned": 1.4232430458068848, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1757, + "num_gt_atoms": 975, + "num_aligned_atoms": 918 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1610, + "num_gt_atoms": 803, + "num_aligned_atoms": 769 + } +} \ No newline at end of file diff --git a/9bdg_D_G_B_sample_2_rmsd.json b/9bdg_D_G_B_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..fd1d4ef8e2bc06caae3f9c82c048b08b82937f6d --- /dev/null +++ b/9bdg_D_G_B_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9bdg_D_G_B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.1080715656280518, + "cdr": 1.0393503308296204, + "framework": 1.0567261576652527, + "cdr_fw_aligned": 1.362924873828888 + }, + "num_pred_atoms": 3367, + "num_gt_atoms": 1778, + "num_aligned_atoms": 1687, + "alignment_coverage": { + "pred_coverage": 0.501039501039501, + "gt_coverage": 0.9488188976377953, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 0.9973156452178955, + "cdr": 0.9913787841796875, + "framework": 0.9221723079681396, + "cdr_fw_aligned": 1.2902199029922485, + "cdr1": 0.8172155022621155, + "cdr2": 0.4629001319408417, + "cdr3": 1.0532249212265015, + "cdr1_fw_aligned": 0.9194592833518982, + "cdr2_fw_aligned": 0.5846071839332581, + "cdr3_fw_aligned": 1.6267836093902588, + "num_residues": 125, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "G", + "total": 1.218827486038208, + "cdr": 1.0873218774795532, + "framework": 1.1912800073623657, + "cdr_fw_aligned": 1.4356298446655273, + "cdr1": 1.2318123579025269, + "cdr2": 0.4491925537586212, + "cdr3": 0.9783092141151428, + "cdr1_fw_aligned": 1.5405373573303223, + "cdr2_fw_aligned": 0.8370267748832703, + "cdr3_fw_aligned": 1.57730233669281, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1757, + "num_gt_atoms": 975, + "num_aligned_atoms": 918 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1610, + "num_gt_atoms": 803, + "num_aligned_atoms": 769 + } +} \ No newline at end of file diff --git a/9bdg_D_G_B_sample_3_rmsd.json b/9bdg_D_G_B_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..451365b280e27e74dd324ae2c88fd233427a419d --- /dev/null +++ b/9bdg_D_G_B_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9bdg_D_G_B_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.063934564590454, + "cdr": 0.9925698041915894, + "framework": 1.029947191476822, + "cdr_fw_aligned": 1.2558552622795105 + }, + "num_pred_atoms": 3367, + "num_gt_atoms": 1778, + "num_aligned_atoms": 1687, + "alignment_coverage": { + "pred_coverage": 0.501039501039501, + "gt_coverage": 0.9488188976377953, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 0.9399698972702026, + "cdr": 0.877250075340271, + "framework": 0.9030374884605408, + "cdr_fw_aligned": 1.1110063791275024, + "cdr1": 0.82266765832901, + "cdr2": 0.3657340407371521, + "cdr3": 0.9151132702827454, + "cdr1_fw_aligned": 1.0683482885360718, + "cdr2_fw_aligned": 0.6395825743675232, + "cdr3_fw_aligned": 1.2814044952392578, + "num_residues": 125, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "G", + "total": 1.1878992319107056, + "cdr": 1.1078895330429077, + "framework": 1.156856894493103, + "cdr_fw_aligned": 1.4007041454315186, + "cdr1": 1.31773042678833, + "cdr2": 0.4162527620792389, + "cdr3": 0.9624661803245544, + "cdr1_fw_aligned": 1.5871509313583374, + "cdr2_fw_aligned": 0.6478455662727356, + "cdr3_fw_aligned": 1.4944391250610352, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1757, + "num_gt_atoms": 975, + "num_aligned_atoms": 918 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1610, + "num_gt_atoms": 803, + "num_aligned_atoms": 769 + } +} \ No newline at end of file diff --git a/9bia_E__BD_sample_0_rmsd_backbone.json b/9bia_E__BD_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e940622a8b7d12eddeb6b5fa7a0872a5a2f9125b --- /dev/null +++ b/9bia_E__BD_sample_0_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "9bia_E__BD_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.5737440586090088, + "cdr": 2.306884527206421, + "framework": 0.914984941482544, + "cdr_fw_aligned": 3.071181535720825 + }, + "num_pred_atoms": 560, + "num_gt_atoms": 472, + "num_aligned_atoms": 472, + "alignment_coverage": { + "pred_coverage": 0.8428571428571429, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.5737440586090088, + "cdr": 2.306884527206421, + "framework": 0.914984941482544, + "cdr_fw_aligned": 3.071181535720825, + "cdr1": 2.539449453353882, + "cdr2": 0.761198103427887, + "cdr3": 1.3242042064666748, + "cdr1_fw_aligned": 3.6986396312713623, + "cdr2_fw_aligned": 2.3832204341888428, + "cdr3_fw_aligned": 2.6337764263153076, + "num_residues": 118, + "num_cdr_residues": 24 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 560, + "num_gt_atoms": 472, + "num_aligned_atoms": 472 + } +} \ No newline at end of file diff --git a/9bia_E__BD_sample_1_rmsd_backbone.json b/9bia_E__BD_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..c035b0aa2731b25887c006816aa11b9b4b8a6753 --- /dev/null +++ b/9bia_E__BD_sample_1_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "9bia_E__BD_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.813550353050232, + "cdr": 3.227369785308838, + "framework": 0.8364988565444946, + "cdr_fw_aligned": 3.7719740867614746 + }, + "num_pred_atoms": 560, + "num_gt_atoms": 472, + "num_aligned_atoms": 472, + "alignment_coverage": { + "pred_coverage": 0.8428571428571429, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.813550353050232, + "cdr": 3.227369785308838, + "framework": 0.8364988565444946, + "cdr_fw_aligned": 3.7719740867614746, + "cdr1": 3.2825982570648193, + "cdr2": 0.40798458456993103, + "cdr3": 1.4772875308990479, + "cdr1_fw_aligned": 4.79517936706543, + "cdr2_fw_aligned": 2.2021777629852295, + "cdr3_fw_aligned": 3.2099945545196533, + "num_residues": 118, + "num_cdr_residues": 24 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 560, + "num_gt_atoms": 472, + "num_aligned_atoms": 472 + } +} \ No newline at end of file diff --git a/9bt8_A__B_sample_4_rmsd.json b/9bt8_A__B_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..2970f8d1841bce962b5d95c7e2d78da8ad502997 --- /dev/null +++ b/9bt8_A__B_sample_4_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9bt8_A__B_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.619653582572937, + "cdr": 3.0886242389678955, + "framework": 1.152256965637207, + "cdr_fw_aligned": 3.412745714187622 + }, + "num_pred_atoms": 941, + "num_gt_atoms": 849, + "num_aligned_atoms": 819, + "alignment_coverage": { + "pred_coverage": 0.8703506907545164, + "gt_coverage": 0.9646643109540636, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 1.619653582572937, + "cdr": 3.0886242389678955, + "framework": 1.152256965637207, + "cdr_fw_aligned": 3.412745714187622, + "cdr1": 1.782369613647461, + "cdr2": 0.26881036162376404, + "cdr3": 3.148655891418457, + "cdr1_fw_aligned": 1.8614284992218018, + "cdr2_fw_aligned": 1.4332726001739502, + "cdr3_fw_aligned": 5.13079309463501, + "num_residues": 111, + "num_cdr_residues": 18 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 941, + "num_gt_atoms": 849, + "num_aligned_atoms": 819 + } +} \ No newline at end of file diff --git a/9bu8_C_D_AB_sample_0_rmsd.json b/9bu8_C_D_AB_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..3472a09f64e3a98d80eb1c949c5c14a99a762348 --- /dev/null +++ b/9bu8_C_D_AB_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9bu8_C_D_AB_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.2945588827133179, + "cdr": 1.397475004196167, + "framework": 1.234904944896698, + "cdr_fw_aligned": 1.57754784822464 + }, + "num_pred_atoms": 1679, + "num_gt_atoms": 1747, + "num_aligned_atoms": 1660, + "alignment_coverage": { + "pred_coverage": 0.98868374032162, + "gt_coverage": 0.9502003434459073, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.3604580163955688, + "cdr": 1.7256826162338257, + "framework": 1.2347110509872437, + "cdr_fw_aligned": 1.8983116149902344, + "cdr1": 0.5768195986747742, + "cdr2": 1.4087305068969727, + "cdr3": 1.8301656246185303, + "cdr1_fw_aligned": 1.069011926651001, + "cdr2_fw_aligned": 2.113471269607544, + "cdr3_fw_aligned": 2.1513214111328125, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "D", + "total": 1.228659749031067, + "cdr": 1.0692673921585083, + "framework": 1.2350988388061523, + "cdr_fw_aligned": 1.2567840814590454, + "cdr1": 1.179661750793457, + "cdr2": 0.33053678274154663, + "cdr3": 0.9514429569244385, + "cdr1_fw_aligned": 1.3937047719955444, + "cdr2_fw_aligned": 0.643263578414917, + "cdr3_fw_aligned": 1.3387058973312378, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 880, + "num_gt_atoms": 929, + "num_aligned_atoms": 874 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 799, + "num_gt_atoms": 818, + "num_aligned_atoms": 786 + } +} \ No newline at end of file diff --git a/9bu8_C_D_AB_sample_1_rmsd.json b/9bu8_C_D_AB_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..1ca64b397973df6a00e295cfd69fda3b1ec87665 --- /dev/null +++ b/9bu8_C_D_AB_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9bu8_C_D_AB_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.3041144013404846, + "cdr": 1.6635748744010925, + "framework": 1.1479027271270752, + "cdr_fw_aligned": 1.7995570003986359 + }, + "num_pred_atoms": 1679, + "num_gt_atoms": 1747, + "num_aligned_atoms": 1660, + "alignment_coverage": { + "pred_coverage": 0.98868374032162, + "gt_coverage": 0.9502003434459073, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.4835549592971802, + "cdr": 2.449739694595337, + "framework": 1.1271134614944458, + "cdr_fw_aligned": 2.6098170280456543, + "cdr1": 0.626930832862854, + "cdr2": 1.522462010383606, + "cdr3": 3.030561923980713, + "cdr1_fw_aligned": 1.0414974689483643, + "cdr2_fw_aligned": 2.1079845428466797, + "cdr3_fw_aligned": 3.298281669616699, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "D", + "total": 1.124673843383789, + "cdr": 0.8774100542068481, + "framework": 1.1686919927597046, + "cdr_fw_aligned": 0.9892969727516174, + "cdr1": 0.8180996179580688, + "cdr2": 0.37087658047676086, + "cdr3": 0.8959516882896423, + "cdr1_fw_aligned": 0.9197678565979004, + "cdr2_fw_aligned": 0.6159411072731018, + "cdr3_fw_aligned": 1.1921530961990356, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 880, + "num_gt_atoms": 929, + "num_aligned_atoms": 874 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 799, + "num_gt_atoms": 818, + "num_aligned_atoms": 786 + } +} \ No newline at end of file diff --git a/9bu8_C_D_AB_sample_2_rmsd.json b/9bu8_C_D_AB_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..c07e836c6d94374a9fd9ccb279edbd87725f8ec9 --- /dev/null +++ b/9bu8_C_D_AB_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9bu8_C_D_AB_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.3174421787261963, + "cdr": 1.5208176672458649, + "framework": 1.2269758582115173, + "cdr_fw_aligned": 1.6630613803863525 + }, + "num_pred_atoms": 1679, + "num_gt_atoms": 1747, + "num_aligned_atoms": 1660, + "alignment_coverage": { + "pred_coverage": 0.98868374032162, + "gt_coverage": 0.9502003434459073, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.4338995218276978, + "cdr": 2.1148111820220947, + "framework": 1.2111420631408691, + "cdr_fw_aligned": 2.236191749572754, + "cdr1": 0.5570462346076965, + "cdr2": 1.5841243267059326, + "cdr3": 2.325413227081299, + "cdr1_fw_aligned": 1.1447114944458008, + "cdr2_fw_aligned": 2.3917629718780518, + "cdr3_fw_aligned": 2.599605083465576, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "D", + "total": 1.2009848356246948, + "cdr": 0.926824152469635, + "framework": 1.2428096532821655, + "cdr_fw_aligned": 1.0899310111999512, + "cdr1": 0.9929096102714539, + "cdr2": 0.3766070008277893, + "cdr3": 0.8670121431350708, + "cdr1_fw_aligned": 1.1546863317489624, + "cdr2_fw_aligned": 0.6829656958580017, + "cdr3_fw_aligned": 1.184175729751587, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 880, + "num_gt_atoms": 929, + "num_aligned_atoms": 874 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 799, + "num_gt_atoms": 818, + "num_aligned_atoms": 786 + } +} \ No newline at end of file diff --git a/9bu8_C_D_AB_sample_3_rmsd.json b/9bu8_C_D_AB_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..52640e191d131c1387587267ecc7631fe15e6e66 --- /dev/null +++ b/9bu8_C_D_AB_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9bu8_C_D_AB_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.3913318514823914, + "cdr": 1.7749787867069244, + "framework": 1.2169867753982544, + "cdr_fw_aligned": 1.9771950244903564 + }, + "num_pred_atoms": 1679, + "num_gt_atoms": 1747, + "num_aligned_atoms": 1660, + "alignment_coverage": { + "pred_coverage": 0.98868374032162, + "gt_coverage": 0.9502003434459073, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.6181743144989014, + "cdr": 2.656477689743042, + "framework": 1.2369372844696045, + "cdr_fw_aligned": 2.864159107208252, + "cdr1": 0.6016325950622559, + "cdr2": 1.5483100414276123, + "cdr3": 3.145967721939087, + "cdr1_fw_aligned": 1.0787086486816406, + "cdr2_fw_aligned": 2.2138278484344482, + "cdr3_fw_aligned": 3.6543681621551514, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "D", + "total": 1.1644893884658813, + "cdr": 0.8934798836708069, + "framework": 1.1970362663269043, + "cdr_fw_aligned": 1.090230941772461, + "cdr1": 0.9679019451141357, + "cdr2": 0.3754894733428955, + "cdr3": 0.8428642153739929, + "cdr1_fw_aligned": 1.2321807146072388, + "cdr2_fw_aligned": 0.5863633751869202, + "cdr3_fw_aligned": 1.1283260583877563, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 880, + "num_gt_atoms": 929, + "num_aligned_atoms": 874 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 799, + "num_gt_atoms": 818, + "num_aligned_atoms": 786 + } +} \ No newline at end of file diff --git a/9clp_H_L_A_sample_3_rmsd_backbone.json b/9clp_H_L_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..b41077f628b16dff0c0c1906df94d7d3e84445d0 --- /dev/null +++ b/9clp_H_L_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "9clp_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.2009799480438232, + "cdr": 1.7009585499763489, + "framework": 0.8830702006816864, + "cdr_fw_aligned": 1.8971193432807922 + }, + "num_pred_atoms": 1736, + "num_gt_atoms": 920, + "num_aligned_atoms": 920, + "alignment_coverage": { + "pred_coverage": 0.5299539170506913, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.2122561931610107, + "cdr": 2.2745425701141357, + "framework": 0.5934240221977234, + "cdr_fw_aligned": 2.5385398864746094, + "cdr1": 0.22669854760169983, + "cdr2": 0.31195756793022156, + "cdr3": 2.472571611404419, + "cdr1_fw_aligned": 0.40104007720947266, + "cdr2_fw_aligned": 0.7932497262954712, + "cdr3_fw_aligned": 3.68978214263916, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.1897037029266357, + "cdr": 1.127374529838562, + "framework": 1.1727163791656494, + "cdr_fw_aligned": 1.255698800086975, + "cdr1": 0.7987890839576721, + "cdr2": 0.38765907287597656, + "cdr3": 1.469427466392517, + "cdr1_fw_aligned": 1.004442811012268, + "cdr2_fw_aligned": 0.7599643468856812, + "cdr3_fw_aligned": 1.7132987976074219, + "num_residues": 110, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 868, + "num_gt_atoms": 480, + "num_aligned_atoms": 480 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 868, + "num_gt_atoms": 440, + "num_aligned_atoms": 440 + } +} \ No newline at end of file diff --git a/9clp_H_L_A_sample_4_rmsd.json b/9clp_H_L_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..05ccfb751160d06898737f85175210b6e54b3508 --- /dev/null +++ b/9clp_H_L_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9clp_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.6623842120170593, + "cdr": 2.104148805141449, + "framework": 1.4834241271018982, + "cdr_fw_aligned": 2.26778781414032 + }, + "num_pred_atoms": 3172, + "num_gt_atoms": 1739, + "num_aligned_atoms": 1642, + "alignment_coverage": { + "pred_coverage": 0.5176544766708702, + "gt_coverage": 0.9442208165612421, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.3124281167984009, + "cdr": 2.2988479137420654, + "framework": 0.990303635597229, + "cdr_fw_aligned": 2.357215166091919, + "cdr1": 0.7952577471733093, + "cdr2": 0.44812798500061035, + "cdr3": 2.675722599029541, + "cdr1_fw_aligned": 0.9353429675102234, + "cdr2_fw_aligned": 1.2891135215759277, + "cdr3_fw_aligned": 3.202627658843994, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 2.0123403072357178, + "cdr": 1.9094496965408325, + "framework": 1.9765446186065674, + "cdr_fw_aligned": 2.1783604621887207, + "cdr1": 1.0080060958862305, + "cdr2": 0.7920507192611694, + "cdr3": 2.2542436122894287, + "cdr1_fw_aligned": 1.3582247495651245, + "cdr2_fw_aligned": 1.5137568712234497, + "cdr3_fw_aligned": 3.058046340942383, + "num_residues": 110, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1605, + "num_gt_atoms": 944, + "num_aligned_atoms": 895 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1567, + "num_gt_atoms": 795, + "num_aligned_atoms": 747 + } +} \ No newline at end of file diff --git a/9dez_H_L_B_sample_0_rmsd.json b/9dez_H_L_B_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..540af320a6624922a7c49cb2a6cdad3ccfadc06b --- /dev/null +++ b/9dez_H_L_B_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9dez_H_L_B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.3443123996257782, + "cdr": 1.8647312819957733, + "framework": 0.9150685966014862, + "cdr_fw_aligned": 2.0384567379951477 + }, + "num_pred_atoms": 1671, + "num_gt_atoms": 1385, + "num_aligned_atoms": 1319, + "alignment_coverage": { + "pred_coverage": 0.7893476959904249, + "gt_coverage": 0.9523465703971119, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 0.9763175845146179, + "cdr": 0.9884950518608093, + "framework": 0.9305294156074524, + "cdr_fw_aligned": 1.2152713537216187, + "cdr1": 1.0138410329818726, + "cdr2": 0.3563072085380554, + "cdr3": 0.733078122138977, + "cdr1_fw_aligned": 1.4071224927902222, + "cdr2_fw_aligned": 0.6807425022125244, + "cdr3_fw_aligned": 1.2300361394882202, + "num_residues": 116, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 1.7123072147369385, + "cdr": 2.7409675121307373, + "framework": 0.89960777759552, + "cdr_fw_aligned": 2.8616421222686768, + "cdr1": 0.6134278178215027, + "cdr2": 0.7265740036964417, + "cdr3": 3.7985379695892334, + "cdr1_fw_aligned": 0.9178572297096252, + "cdr2_fw_aligned": 1.0858300924301147, + "cdr3_fw_aligned": 4.323261260986328, + "num_residues": 109, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 891, + "num_gt_atoms": 747, + "num_aligned_atoms": 712 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 780, + "num_gt_atoms": 638, + "num_aligned_atoms": 607 + } +} \ No newline at end of file diff --git a/9dez_H_L_B_sample_1_rmsd.json b/9dez_H_L_B_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..3355dc46ab97c25e4a8460effe0930fb8253da82 --- /dev/null +++ b/9dez_H_L_B_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9dez_H_L_B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.2965335547924042, + "cdr": 1.7802624106407166, + "framework": 0.9472858905792236, + "cdr_fw_aligned": 2.0077351331710815 + }, + "num_pred_atoms": 1671, + "num_gt_atoms": 1385, + "num_aligned_atoms": 1319, + "alignment_coverage": { + "pred_coverage": 0.7893476959904249, + "gt_coverage": 0.9523465703971119, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 0.9974036812782288, + "cdr": 1.1786233186721802, + "framework": 0.8937809467315674, + "cdr_fw_aligned": 1.432138204574585, + "cdr1": 1.3513660430908203, + "cdr2": 0.3238404393196106, + "cdr3": 0.8482416272163391, + "cdr1_fw_aligned": 1.7042196989059448, + "cdr2_fw_aligned": 0.7192405462265015, + "cdr3_fw_aligned": 1.417680025100708, + "num_residues": 116, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 1.5956634283065796, + "cdr": 2.381901502609253, + "framework": 1.0007908344268799, + "cdr_fw_aligned": 2.583332061767578, + "cdr1": 0.6609601974487305, + "cdr2": 0.720219612121582, + "cdr3": 3.4300694465637207, + "cdr1_fw_aligned": 0.8658803701400757, + "cdr2_fw_aligned": 1.00824773311615, + "cdr3_fw_aligned": 3.8915133476257324, + "num_residues": 109, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 891, + "num_gt_atoms": 747, + "num_aligned_atoms": 712 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 780, + "num_gt_atoms": 638, + "num_aligned_atoms": 607 + } +} \ No newline at end of file diff --git a/9dez_H_L_B_sample_2_rmsd.json b/9dez_H_L_B_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..46d27b32903c1a3985c012f0e44231dbc785212e --- /dev/null +++ b/9dez_H_L_B_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9dez_H_L_B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.3440550565719604, + "cdr": 1.7807623147964478, + "framework": 0.9452309310436249, + "cdr_fw_aligned": 2.1481253504753113 + }, + "num_pred_atoms": 1671, + "num_gt_atoms": 1385, + "num_aligned_atoms": 1319, + "alignment_coverage": { + "pred_coverage": 0.7893476959904249, + "gt_coverage": 0.9523465703971119, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.0531290769577026, + "cdr": 1.0089137554168701, + "framework": 0.931443989276886, + "cdr_fw_aligned": 1.6488803625106812, + "cdr1": 0.9589622020721436, + "cdr2": 0.32657936215400696, + "cdr3": 0.7892032861709595, + "cdr1_fw_aligned": 1.7625845670700073, + "cdr2_fw_aligned": 0.7516574859619141, + "cdr3_fw_aligned": 1.8724209070205688, + "num_residues": 116, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 1.6349810361862183, + "cdr": 2.5526108741760254, + "framework": 0.9590178728103638, + "cdr_fw_aligned": 2.6473703384399414, + "cdr1": 0.8255785703659058, + "cdr2": 0.681815505027771, + "cdr3": 3.5676536560058594, + "cdr1_fw_aligned": 1.097676157951355, + "cdr2_fw_aligned": 0.950124204158783, + "cdr3_fw_aligned": 3.9477627277374268, + "num_residues": 109, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 891, + "num_gt_atoms": 747, + "num_aligned_atoms": 712 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 780, + "num_gt_atoms": 638, + "num_aligned_atoms": 607 + } +} \ No newline at end of file diff --git a/9dez_H_L_B_sample_3_rmsd.json b/9dez_H_L_B_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..758007c064d0e254d4a66ad2894d9cd723cc3278 --- /dev/null +++ b/9dez_H_L_B_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9dez_H_L_B_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.2968486845493317, + "cdr": 1.6988604366779327, + "framework": 0.8972676992416382, + "cdr_fw_aligned": 2.11203271150589 + }, + "num_pred_atoms": 1671, + "num_gt_atoms": 1385, + "num_aligned_atoms": 1319, + "alignment_coverage": { + "pred_coverage": 0.7893476959904249, + "gt_coverage": 0.9523465703971119, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 0.9938841462135315, + "cdr": 0.9734767079353333, + "framework": 0.8764013051986694, + "cdr_fw_aligned": 1.530605673789978, + "cdr1": 1.0710607767105103, + "cdr2": 0.31859880685806274, + "cdr3": 0.812663733959198, + "cdr1_fw_aligned": 1.7235078811645508, + "cdr2_fw_aligned": 0.9803164601325989, + "cdr3_fw_aligned": 1.5661057233810425, + "num_residues": 116, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 1.5998132228851318, + "cdr": 2.4242441654205322, + "framework": 0.9181340932846069, + "cdr_fw_aligned": 2.6934597492218018, + "cdr1": 0.648931086063385, + "cdr2": 0.7022802829742432, + "cdr3": 3.3085713386535645, + "cdr1_fw_aligned": 1.0019559860229492, + "cdr2_fw_aligned": 0.9901676177978516, + "cdr3_fw_aligned": 4.042639255523682, + "num_residues": 109, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 891, + "num_gt_atoms": 747, + "num_aligned_atoms": 712 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 780, + "num_gt_atoms": 638, + "num_aligned_atoms": 607 + } +} \ No newline at end of file diff --git a/9df0_H_L_A_sample_2_rmsd.json b/9df0_H_L_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..641f3f552310b0eaeb77555884784f3132e6f331 --- /dev/null +++ b/9df0_H_L_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9df0_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.3160146474838257, + "cdr": 1.7955470085144043, + "framework": 0.9535628855228424, + "cdr_fw_aligned": 2.135176122188568 + }, + "num_pred_atoms": 1671, + "num_gt_atoms": 1598, + "num_aligned_atoms": 1520, + "alignment_coverage": { + "pred_coverage": 0.9096349491322562, + "gt_coverage": 0.951188986232791, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.0142632722854614, + "cdr": 0.9750897884368896, + "framework": 0.9174196124076843, + "cdr_fw_aligned": 1.5338913202285767, + "cdr1": 1.0566554069519043, + "cdr2": 0.3022899925708771, + "cdr3": 0.7333388328552246, + "cdr1_fw_aligned": 1.6100929975509644, + "cdr2_fw_aligned": 0.6034839153289795, + "cdr3_fw_aligned": 1.7713550329208374, + "num_residues": 116, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 1.61776602268219, + "cdr": 2.616004228591919, + "framework": 0.9897061586380005, + "cdr_fw_aligned": 2.7364609241485596, + "cdr1": 0.8342083096504211, + "cdr2": 0.9099368453025818, + "cdr3": 3.58727765083313, + "cdr1_fw_aligned": 0.8906854391098022, + "cdr2_fw_aligned": 1.0261260271072388, + "cdr3_fw_aligned": 4.175846099853516, + "num_residues": 109, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 891, + "num_gt_atoms": 859, + "num_aligned_atoms": 825 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 780, + "num_gt_atoms": 739, + "num_aligned_atoms": 695 + } +} \ No newline at end of file diff --git a/9df0_H_L_A_sample_2_rmsd_backbone.json b/9df0_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e8330183bac6e71c6ac500523e99ecaa988cd9a6 --- /dev/null +++ b/9df0_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "9df0_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 0.9273450076580048, + "cdr": 1.338604360818863, + "framework": 0.524641364812851, + "cdr_fw_aligned": 1.7102866768836975 + }, + "num_pred_atoms": 916, + "num_gt_atoms": 900, + "num_aligned_atoms": 900, + "alignment_coverage": { + "pred_coverage": 0.982532751091703, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 0.6931552290916443, + "cdr": 0.8940392136573792, + "framework": 0.4617003798484802, + "cdr_fw_aligned": 1.3743501901626587, + "cdr1": 0.942798912525177, + "cdr2": 0.23634827136993408, + "cdr3": 0.6088064908981323, + "cdr1_fw_aligned": 1.5810902118682861, + "cdr2_fw_aligned": 0.5515710711479187, + "cdr3_fw_aligned": 1.4804658889770508, + "num_residues": 116, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 1.1615347862243652, + "cdr": 1.7831695079803467, + "framework": 0.5875823497772217, + "cdr_fw_aligned": 2.0462231636047363, + "cdr1": 0.8247449994087219, + "cdr2": 0.8776174187660217, + "cdr3": 1.6768532991409302, + "cdr1_fw_aligned": 0.8794691562652588, + "cdr2_fw_aligned": 1.135241985321045, + "cdr3_fw_aligned": 3.2211620807647705, + "num_residues": 109, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 472, + "num_gt_atoms": 464, + "num_aligned_atoms": 464 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 444, + "num_gt_atoms": 436, + "num_aligned_atoms": 436 + } +} \ No newline at end of file diff --git a/9df0_H_L_A_sample_3_rmsd.json b/9df0_H_L_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..386f7455ad9fa35dfd6cb8a53ac68fb72f919cda --- /dev/null +++ b/9df0_H_L_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9df0_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.250372588634491, + "cdr": 1.705432951450348, + "framework": 0.9554869532585144, + "cdr_fw_aligned": 1.8495304584503174 + }, + "num_pred_atoms": 1671, + "num_gt_atoms": 1598, + "num_aligned_atoms": 1520, + "alignment_coverage": { + "pred_coverage": 0.9096349491322562, + "gt_coverage": 0.951188986232791, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.0294506549835205, + "cdr": 1.0203403234481812, + "framework": 0.992180347442627, + "cdr_fw_aligned": 1.2576279640197754, + "cdr1": 1.112981915473938, + "cdr2": 0.4228529632091522, + "cdr3": 0.8017668724060059, + "cdr1_fw_aligned": 1.495078444480896, + "cdr2_fw_aligned": 0.6375405788421631, + "cdr3_fw_aligned": 1.2299968004226685, + "num_residues": 116, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 1.4712945222854614, + "cdr": 2.3905255794525146, + "framework": 0.9187935590744019, + "cdr_fw_aligned": 2.4414329528808594, + "cdr1": 0.6356956958770752, + "cdr2": 0.8923335671424866, + "cdr3": 3.614431381225586, + "cdr1_fw_aligned": 0.7206257581710815, + "cdr2_fw_aligned": 1.0651068687438965, + "cdr3_fw_aligned": 3.7190279960632324, + "num_residues": 109, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 891, + "num_gt_atoms": 859, + "num_aligned_atoms": 825 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 780, + "num_gt_atoms": 739, + "num_aligned_atoms": 695 + } +} \ No newline at end of file diff --git a/9df0_H_L_A_sample_3_rmsd_backbone.json b/9df0_H_L_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..766efe5ad2de579e03529b51c81763f7ae248f3e --- /dev/null +++ b/9df0_H_L_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "9df0_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 0.8377639949321747, + "cdr": 1.2197876572608948, + "framework": 0.5778597593307495, + "cdr_fw_aligned": 1.36422598361969 + }, + "num_pred_atoms": 916, + "num_gt_atoms": 900, + "num_aligned_atoms": 900, + "alignment_coverage": { + "pred_coverage": 0.982532751091703, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 0.7491337060928345, + "cdr": 0.995751142501831, + "framework": 0.597367525100708, + "cdr_fw_aligned": 1.2472509145736694, + "cdr1": 1.0470808744430542, + "cdr2": 0.33417439460754395, + "cdr3": 0.7027555704116821, + "cdr1_fw_aligned": 1.5576050281524658, + "cdr2_fw_aligned": 0.5763309001922607, + "cdr3_fw_aligned": 1.15801203250885, + "num_residues": 116, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 0.9263942837715149, + "cdr": 1.4438241720199585, + "framework": 0.558351993560791, + "cdr_fw_aligned": 1.4812010526657104, + "cdr1": 0.6503322720527649, + "cdr2": 0.8747079968452454, + "cdr3": 1.8930708169937134, + "cdr1_fw_aligned": 0.7241933345794678, + "cdr2_fw_aligned": 1.1940852403640747, + "cdr3_fw_aligned": 2.1926231384277344, + "num_residues": 109, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 472, + "num_gt_atoms": 464, + "num_aligned_atoms": 464 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 444, + "num_gt_atoms": 436, + "num_aligned_atoms": 436 + } +} \ No newline at end of file diff --git a/9e6k_H_L_C_sample_2_rmsd.json b/9e6k_H_L_C_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..94e9c521e314b0e3e57e39de36ce99c84c00ca58 --- /dev/null +++ b/9e6k_H_L_C_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9e6k_H_L_C_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.9363276958465576, + "cdr": 0.8077379167079926, + "framework": 1.9011501669883728, + "cdr_fw_aligned": 2.5272070169448853 + }, + "num_pred_atoms": 3211, + "num_gt_atoms": 3267, + "num_aligned_atoms": 3189, + "alignment_coverage": { + "pred_coverage": 0.9931485518530053, + "gt_coverage": 0.9761248852157943, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.373987913131714, + "cdr": 0.9520430564880371, + "framework": 2.323932647705078, + "cdr_fw_aligned": 3.189814329147339, + "cdr1": 0.8636526465415955, + "cdr2": 0.5225110650062561, + "cdr3": 0.9655337333679199, + "cdr1_fw_aligned": 3.667680263519287, + "cdr2_fw_aligned": 2.947650909423828, + "cdr3_fw_aligned": 2.619992256164551, + "num_residues": 216, + "num_cdr_residues": 17 + }, + "light_chain": { + "chain_id": "L", + "total": 1.4986674785614014, + "cdr": 0.663432776927948, + "framework": 1.4783676862716675, + "cdr_fw_aligned": 1.8645997047424316, + "cdr1": 0.6070809960365295, + "cdr2": 0.3699954152107239, + "cdr3": 0.7858035564422607, + "cdr1_fw_aligned": 2.1093709468841553, + "cdr2_fw_aligned": 1.9948217868804932, + "cdr3_fw_aligned": 1.4751147031784058, + "num_residues": 215, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1592, + "num_gt_atoms": 1619, + "num_aligned_atoms": 1584 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1619, + "num_gt_atoms": 1648, + "num_aligned_atoms": 1605 + } +} \ No newline at end of file diff --git a/9e6k_H_L_C_sample_2_rmsd_backbone.json b/9e6k_H_L_C_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..c47b70f194e260e2834fc69197b3a5f0fa74a9d1 --- /dev/null +++ b/9e6k_H_L_C_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "9e6k_H_L_C_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.7220739722251892, + "cdr": 0.533010944724083, + "framework": 1.6602768898010254, + "cdr_fw_aligned": 2.4791260957717896 + }, + "num_pred_atoms": 1724, + "num_gt_atoms": 1724, + "num_aligned_atoms": 1724, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.2415568828582764, + "cdr": 0.716435432434082, + "framework": 2.154599905014038, + "cdr_fw_aligned": 3.317133903503418, + "cdr1": 0.3699460029602051, + "cdr2": 0.2228069305419922, + "cdr3": 0.7797313928604126, + "cdr1_fw_aligned": 3.9069371223449707, + "cdr2_fw_aligned": 3.0324854850769043, + "cdr3_fw_aligned": 2.6164090633392334, + "num_residues": 216, + "num_cdr_residues": 17 + }, + "light_chain": { + "chain_id": "L", + "total": 1.202591061592102, + "cdr": 0.34958645701408386, + "framework": 1.1659538745880127, + "cdr_fw_aligned": 1.6411182880401611, + "cdr1": 0.34283459186553955, + "cdr2": 0.3432733714580536, + "cdr3": 0.26398563385009766, + "cdr1_fw_aligned": 1.894480586051941, + "cdr2_fw_aligned": 1.879922866821289, + "cdr3_fw_aligned": 1.0146828889846802, + "num_residues": 215, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 864, + "num_gt_atoms": 864, + "num_aligned_atoms": 864 + }, + "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/9e6k_H_L_C_sample_3_rmsd.json b/9e6k_H_L_C_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..004d5dfc838760079f4488c4c32604b0e222619c --- /dev/null +++ b/9e6k_H_L_C_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9e6k_H_L_C_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.5832354426383972, + "cdr": 0.8252643048763275, + "framework": 1.5748627185821533, + "cdr_fw_aligned": 1.8328103423118591 + }, + "num_pred_atoms": 3211, + "num_gt_atoms": 3267, + "num_aligned_atoms": 3189, + "alignment_coverage": { + "pred_coverage": 0.9931485518530053, + "gt_coverage": 0.9761248852157943, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.9456186294555664, + "cdr": 0.963814377784729, + "framework": 1.9191399812698364, + "cdr_fw_aligned": 2.411022901535034, + "cdr1": 0.8508967757225037, + "cdr2": 0.45304426550865173, + "cdr3": 0.9596918821334839, + "cdr1_fw_aligned": 2.7415390014648438, + "cdr2_fw_aligned": 2.3348703384399414, + "cdr3_fw_aligned": 1.9224358797073364, + "num_residues": 216, + "num_cdr_residues": 17 + }, + "light_chain": { + "chain_id": "L", + "total": 1.220852255821228, + "cdr": 0.686714231967926, + "framework": 1.2305854558944702, + "cdr_fw_aligned": 1.254597783088684, + "cdr1": 0.6345966458320618, + "cdr2": 0.3550422191619873, + "cdr3": 0.7850281596183777, + "cdr1_fw_aligned": 1.3453174829483032, + "cdr2_fw_aligned": 1.211524248123169, + "cdr3_fw_aligned": 1.1752452850341797, + "num_residues": 215, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1592, + "num_gt_atoms": 1619, + "num_aligned_atoms": 1584 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1619, + "num_gt_atoms": 1648, + "num_aligned_atoms": 1605 + } +} \ No newline at end of file diff --git a/9eot_B__A_sample_2_rmsd.json b/9eot_B__A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..dcee640f3439c281b89f357bc618aa5ef299804f --- /dev/null +++ b/9eot_B__A_sample_2_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9eot_B__A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.0655173063278198, + "cdr": 1.3160239458084106, + "framework": 0.9705861806869507, + "cdr_fw_aligned": 1.4174883365631104 + }, + "num_pred_atoms": 1008, + "num_gt_atoms": 918, + "num_aligned_atoms": 872, + "alignment_coverage": { + "pred_coverage": 0.8650793650793651, + "gt_coverage": 0.9498910675381264, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.0655173063278198, + "cdr": 1.3160239458084106, + "framework": 0.9705861806869507, + "cdr_fw_aligned": 1.4174883365631104, + "cdr1": 1.0643093585968018, + "cdr2": 0.5284761190414429, + "cdr3": 1.3643838167190552, + "cdr1_fw_aligned": 1.230421543121338, + "cdr2_fw_aligned": 0.9189569354057312, + "cdr3_fw_aligned": 1.6715141534805298, + "num_residues": 123, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1008, + "num_gt_atoms": 918, + "num_aligned_atoms": 872 + } +} \ No newline at end of file diff --git a/9eot_B__A_sample_2_rmsd_backbone.json b/9eot_B__A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e930ec17f8fa26426dcbd7bd124ecf8c8d4a0193 --- /dev/null +++ b/9eot_B__A_sample_2_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "9eot_B__A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 0.820597767829895, + "cdr": 1.1370441913604736, + "framework": 0.6214330196380615, + "cdr_fw_aligned": 1.335060715675354 + }, + "num_pred_atoms": 536, + "num_gt_atoms": 492, + "num_aligned_atoms": 492, + "alignment_coverage": { + "pred_coverage": 0.917910447761194, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 0.820597767829895, + "cdr": 1.1370441913604736, + "framework": 0.6214330196380615, + "cdr_fw_aligned": 1.335060715675354, + "cdr1": 0.730286180973053, + "cdr2": 0.23848100006580353, + "cdr3": 1.0582808256149292, + "cdr1_fw_aligned": 0.9832644462585449, + "cdr2_fw_aligned": 0.5739971399307251, + "cdr3_fw_aligned": 1.656545877456665, + "num_residues": 123, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 536, + "num_gt_atoms": 492, + "num_aligned_atoms": 492 + } +} \ No newline at end of file diff --git a/9eot_B__A_sample_3_rmsd.json b/9eot_B__A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0a20e09f65686d145bd3c67f19f1d2d3644f55b4 --- /dev/null +++ b/9eot_B__A_sample_3_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9eot_B__A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.087349772453308, + "cdr": 1.1579909324645996, + "framework": 0.9981400370597839, + "cdr_fw_aligned": 1.483693242073059 + }, + "num_pred_atoms": 1008, + "num_gt_atoms": 918, + "num_aligned_atoms": 872, + "alignment_coverage": { + "pred_coverage": 0.8650793650793651, + "gt_coverage": 0.9498910675381264, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.087349772453308, + "cdr": 1.1579909324645996, + "framework": 0.9981400370597839, + "cdr_fw_aligned": 1.483693242073059, + "cdr1": 0.9210493564605713, + "cdr2": 0.384207159280777, + "cdr3": 1.1744284629821777, + "cdr1_fw_aligned": 0.9810000658035278, + "cdr2_fw_aligned": 0.6153363585472107, + "cdr3_fw_aligned": 1.9120491743087769, + "num_residues": 123, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1008, + "num_gt_atoms": 918, + "num_aligned_atoms": 872 + } +} \ No newline at end of file diff --git a/9fkd_H_L_B_sample_4_rmsd.json b/9fkd_H_L_B_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..462e16c7ced7e7497e7a568577f616f4e93993e3 --- /dev/null +++ b/9fkd_H_L_B_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9fkd_H_L_B_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 4.957048177719116, + "cdr": 0.7851551175117493, + "framework": 4.6719419956207275, + "cdr_fw_aligned": 7.878986835479736 + }, + "num_pred_atoms": 3457, + "num_gt_atoms": 3354, + "num_aligned_atoms": 3252, + "alignment_coverage": { + "pred_coverage": 0.9407000289268151, + "gt_coverage": 0.9695885509838998, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 5.568625450134277, + "cdr": 0.8109973073005676, + "framework": 5.356840133666992, + "cdr_fw_aligned": 8.016674995422363, + "cdr1": 0.9056075215339661, + "cdr2": 0.5350726842880249, + "cdr3": 0.7281901836395264, + "cdr1_fw_aligned": 9.56445598602295, + "cdr2_fw_aligned": 8.459268569946289, + "cdr3_fw_aligned": 6.587771892547607, + "num_residues": 218, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 4.345470905303955, + "cdr": 0.7593129277229309, + "framework": 3.987043857574463, + "cdr_fw_aligned": 7.741298675537109, + "cdr1": 0.9068800210952759, + "cdr2": 0.40666085481643677, + "cdr3": 0.42239123582839966, + "cdr1_fw_aligned": 8.967438697814941, + "cdr2_fw_aligned": 6.434504985809326, + "cdr3_fw_aligned": 6.15173864364624, + "num_residues": 220, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1788, + "num_gt_atoms": 1661, + "num_aligned_atoms": 1612 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1669, + "num_gt_atoms": 1693, + "num_aligned_atoms": 1640 + } +} \ No newline at end of file diff --git a/9fkd_H_L_B_sample_4_rmsd_backbone.json b/9fkd_H_L_B_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..db6919232fce1711180a71842ba421c4aaad1bca --- /dev/null +++ b/9fkd_H_L_B_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "9fkd_H_L_B_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 4.956793546676636, + "cdr": 0.5466767847537994, + "framework": 4.63560950756073, + "cdr_fw_aligned": 7.957540988922119 + }, + "num_pred_atoms": 1844, + "num_gt_atoms": 1752, + "num_aligned_atoms": 1752, + "alignment_coverage": { + "pred_coverage": 0.9501084598698482, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 5.6589155197143555, + "cdr": 0.648144006729126, + "framework": 5.391056060791016, + "cdr_fw_aligned": 8.382843971252441, + "cdr1": 0.5115667581558228, + "cdr2": 0.2856311500072479, + "cdr3": 0.6874896883964539, + "cdr1_fw_aligned": 9.918853759765625, + "cdr2_fw_aligned": 8.73205280303955, + "cdr3_fw_aligned": 6.856252193450928, + "num_residues": 218, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 4.254671573638916, + "cdr": 0.4452095627784729, + "framework": 3.8801629543304443, + "cdr_fw_aligned": 7.532238006591797, + "cdr1": 0.39750048518180847, + "cdr2": 0.3172226846218109, + "cdr3": 0.33442041277885437, + "cdr1_fw_aligned": 8.874507904052734, + "cdr2_fw_aligned": 6.258835792541504, + "cdr3_fw_aligned": 5.813137054443359, + "num_residues": 220, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 956, + "num_gt_atoms": 872, + "num_aligned_atoms": 872 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 888, + "num_gt_atoms": 880, + "num_aligned_atoms": 880 + } +} \ No newline at end of file diff --git a/9fvb_C__A_sample_4_rmsd_backbone.json b/9fvb_C__A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..435f0e8ad1c3c52660234c6ec56826745683c2c6 --- /dev/null +++ b/9fvb_C__A_sample_4_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "9fvb_C__A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.0932137966156006, + "cdr": 1.960526704788208, + "framework": 0.4864596128463745, + "cdr_fw_aligned": 2.2316975593566895 + }, + "num_pred_atoms": 556, + "num_gt_atoms": 484, + "num_aligned_atoms": 484, + "alignment_coverage": { + "pred_coverage": 0.8705035971223022, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.0932137966156006, + "cdr": 1.960526704788208, + "framework": 0.4864596128463745, + "cdr_fw_aligned": 2.2316975593566895, + "cdr1": 1.6221635341644287, + "cdr2": 0.23386873304843903, + "cdr3": 1.5794967412948608, + "cdr1_fw_aligned": 1.7944642305374146, + "cdr2_fw_aligned": 0.5090216994285583, + "cdr3_fw_aligned": 2.892756700515747, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 556, + "num_gt_atoms": 484, + "num_aligned_atoms": 484 + } +} \ No newline at end of file diff --git a/9fve_B__A_sample_4_rmsd_backbone.json b/9fve_B__A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e83411b9a5b9a0c2a016753b83bbb60e15cae7a4 --- /dev/null +++ b/9fve_B__A_sample_4_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "9fve_B__A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 0.9600321650505066, + "cdr": 1.7600340843200684, + "framework": 0.43689894676208496, + "cdr_fw_aligned": 2.0072672367095947 + }, + "num_pred_atoms": 492, + "num_gt_atoms": 488, + "num_aligned_atoms": 488, + "alignment_coverage": { + "pred_coverage": 0.991869918699187, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 0.9600321650505066, + "cdr": 1.7600340843200684, + "framework": 0.43689894676208496, + "cdr_fw_aligned": 2.0072672367095947, + "cdr1": 0.4610140919685364, + "cdr2": 0.25807633996009827, + "cdr3": 2.318586826324463, + "cdr1_fw_aligned": 0.7200371026992798, + "cdr2_fw_aligned": 0.7011516690254211, + "cdr3_fw_aligned": 2.801030397415161, + "num_residues": 122, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 492, + "num_gt_atoms": 488, + "num_aligned_atoms": 488 + } +} \ No newline at end of file diff --git a/9g1y_D__B_sample_0_rmsd.json b/9g1y_D__B_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..43252e7051de90743b3527d2336c9f60222e0fa1 --- /dev/null +++ b/9g1y_D__B_sample_0_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9g1y_D__B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.737410068511963, + "cdr": 2.182624101638794, + "framework": 1.1091928482055664, + "cdr_fw_aligned": 3.3152525424957275 + }, + "num_pred_atoms": 1014, + "num_gt_atoms": 972, + "num_aligned_atoms": 919, + "alignment_coverage": { + "pred_coverage": 0.9063116370808678, + "gt_coverage": 0.9454732510288066, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.737410068511963, + "cdr": 2.182624101638794, + "framework": 1.1091928482055664, + "cdr_fw_aligned": 3.3152525424957275, + "cdr1": 1.0296865701675415, + "cdr2": 0.8820528388023376, + "cdr3": 2.358098268508911, + "cdr1_fw_aligned": 1.0490446090698242, + "cdr2_fw_aligned": 1.3609048128128052, + "cdr3_fw_aligned": 4.057714462280273, + "num_residues": 134, + "num_cdr_residues": 35 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1014, + "num_gt_atoms": 972, + "num_aligned_atoms": 919 + } +} \ No newline at end of file diff --git a/9g1y_D__B_sample_0_rmsd_backbone.json b/9g1y_D__B_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e2f2a39a0779fe17ae1b7ce9441588f8479aa656 --- /dev/null +++ b/9g1y_D__B_sample_0_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "9g1y_D__B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.6864254474639893, + "cdr": 2.008648633956909, + "framework": 0.8145395517349243, + "cdr_fw_aligned": 3.4699718952178955 + }, + "num_pred_atoms": 552, + "num_gt_atoms": 534, + "num_aligned_atoms": 534, + "alignment_coverage": { + "pred_coverage": 0.967391304347826, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.6864254474639893, + "cdr": 2.008648633956909, + "framework": 0.8145395517349243, + "cdr_fw_aligned": 3.4699718952178955, + "cdr1": 0.36793363094329834, + "cdr2": 0.7821815013885498, + "cdr3": 2.1490721702575684, + "cdr1_fw_aligned": 0.4855571687221527, + "cdr2_fw_aligned": 1.3131827116012573, + "cdr3_fw_aligned": 4.313965320587158, + "num_residues": 134, + "num_cdr_residues": 35 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 552, + "num_gt_atoms": 534, + "num_aligned_atoms": 534 + } +} \ No newline at end of file diff --git a/9g1y_D__B_sample_1_rmsd.json b/9g1y_D__B_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..85eae739bc2986651aeb1dc5f2a3d5ba7e730fa8 --- /dev/null +++ b/9g1y_D__B_sample_1_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9g1y_D__B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.7273215055465698, + "cdr": 2.4186887741088867, + "framework": 1.0306531190872192, + "cdr_fw_aligned": 3.355661630630493 + }, + "num_pred_atoms": 1014, + "num_gt_atoms": 972, + "num_aligned_atoms": 919, + "alignment_coverage": { + "pred_coverage": 0.9063116370808678, + "gt_coverage": 0.9454732510288066, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.7273215055465698, + "cdr": 2.4186887741088867, + "framework": 1.0306531190872192, + "cdr_fw_aligned": 3.355661630630493, + "cdr1": 1.076384425163269, + "cdr2": 0.8829512000083923, + "cdr3": 2.632789134979248, + "cdr1_fw_aligned": 1.1171388626098633, + "cdr2_fw_aligned": 1.522807240486145, + "cdr3_fw_aligned": 4.090631008148193, + "num_residues": 134, + "num_cdr_residues": 35 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1014, + "num_gt_atoms": 972, + "num_aligned_atoms": 919 + } +} \ No newline at end of file diff --git a/9g2g_D__B_sample_2_rmsd_backbone.json b/9g2g_D__B_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..b7285389a2c63c07db2fae1c2873bdf1a0eace4f --- /dev/null +++ b/9g2g_D__B_sample_2_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "9g2g_D__B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.6820578575134277, + "cdr": 2.0930795669555664, + "framework": 1.0484260320663452, + "cdr_fw_aligned": 3.068324327468872 + }, + "num_pred_atoms": 524, + "num_gt_atoms": 496, + "num_aligned_atoms": 496, + "alignment_coverage": { + "pred_coverage": 0.9465648854961832, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.6820578575134277, + "cdr": 2.0930795669555664, + "framework": 1.0484260320663452, + "cdr_fw_aligned": 3.068324327468872, + "cdr1": 1.5033682584762573, + "cdr2": 1.8753395080566406, + "cdr3": 1.4900051355361938, + "cdr1_fw_aligned": 3.1504251956939697, + "cdr2_fw_aligned": 4.384620666503906, + "cdr3_fw_aligned": 2.2917749881744385, + "num_residues": 124, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 524, + "num_gt_atoms": 496, + "num_aligned_atoms": 496 + } +} \ No newline at end of file diff --git a/9g4g_B__A_sample_0_rmsd.json b/9g4g_B__A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..906b6bcf5754b2b68d3fc6287c0783f19ef27f94 --- /dev/null +++ b/9g4g_B__A_sample_0_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9g4g_B__A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.1779534816741943, + "cdr": 3.0573580265045166, + "framework": 1.168298363685608, + "cdr_fw_aligned": 4.382442951202393 + }, + "num_pred_atoms": 993, + "num_gt_atoms": 953, + "num_aligned_atoms": 907, + "alignment_coverage": { + "pred_coverage": 0.9133937562940584, + "gt_coverage": 0.9517313746065058, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 2.1779534816741943, + "cdr": 3.0573580265045166, + "framework": 1.168298363685608, + "cdr_fw_aligned": 4.382442951202393, + "cdr1": 0.8287332057952881, + "cdr2": 0.6144106984138489, + "cdr3": 3.2175636291503906, + "cdr1_fw_aligned": 0.9878227114677429, + "cdr2_fw_aligned": 1.4831793308258057, + "cdr3_fw_aligned": 5.444578170776367, + "num_residues": 129, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 993, + "num_gt_atoms": 953, + "num_aligned_atoms": 907 + } +} \ No newline at end of file diff --git a/9g4g_B__A_sample_1_rmsd.json b/9g4g_B__A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..23366926ece50e18fee993701e72531df9c672bd --- /dev/null +++ b/9g4g_B__A_sample_1_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9g4g_B__A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 3.4506545066833496, + "cdr": 5.1461005210876465, + "framework": 1.2228002548217773, + "cdr_fw_aligned": 7.55525016784668 + }, + "num_pred_atoms": 993, + "num_gt_atoms": 953, + "num_aligned_atoms": 907, + "alignment_coverage": { + "pred_coverage": 0.9133937562940584, + "gt_coverage": 0.9517313746065058, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 3.4506545066833496, + "cdr": 5.1461005210876465, + "framework": 1.2228002548217773, + "cdr_fw_aligned": 7.55525016784668, + "cdr1": 0.6181176900863647, + "cdr2": 0.6046971082687378, + "cdr3": 4.498147487640381, + "cdr1_fw_aligned": 0.6501599550247192, + "cdr2_fw_aligned": 1.5397937297821045, + "cdr3_fw_aligned": 9.487302780151367, + "num_residues": 129, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 993, + "num_gt_atoms": 953, + "num_aligned_atoms": 907 + } +} \ No newline at end of file diff --git a/9g4g_B__A_sample_2_rmsd_backbone.json b/9g4g_B__A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..b06863bf19809ded5e81fe3f341ad30098d9ef0a --- /dev/null +++ b/9g4g_B__A_sample_2_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "9g4g_B__A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.1934432983398438, + "cdr": 2.990885019302368, + "framework": 0.9507747888565063, + "cdr_fw_aligned": 4.313670635223389 + }, + "num_pred_atoms": 536, + "num_gt_atoms": 516, + "num_aligned_atoms": 516, + "alignment_coverage": { + "pred_coverage": 0.9626865671641791, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 2.1934432983398438, + "cdr": 2.990885019302368, + "framework": 0.9507747888565063, + "cdr_fw_aligned": 4.313670635223389, + "cdr1": 0.29945090413093567, + "cdr2": 0.40953025221824646, + "cdr3": 2.937941074371338, + "cdr1_fw_aligned": 0.640862762928009, + "cdr2_fw_aligned": 1.474224328994751, + "cdr3_fw_aligned": 5.522843837738037, + "num_residues": 129, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 536, + "num_gt_atoms": 516, + "num_aligned_atoms": 516 + } +} \ No newline at end of file diff --git a/9g5l_B__A_sample_0_rmsd_backbone.json b/9g5l_B__A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..02ad5b6a3afd0f2803d6e39dfd8decedec9c8aa4 --- /dev/null +++ b/9g5l_B__A_sample_0_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "9g5l_B__A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.497422695159912, + "cdr": 3.0128467082977295, + "framework": 2.1274220943450928, + "cdr_fw_aligned": 3.5259690284729004 + }, + "num_pred_atoms": 564, + "num_gt_atoms": 543, + "num_aligned_atoms": 543, + "alignment_coverage": { + "pred_coverage": 0.9627659574468085, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 2.497422695159912, + "cdr": 3.0128467082977295, + "framework": 2.1274220943450928, + "cdr_fw_aligned": 3.5259690284729004, + "cdr1": 1.2751902341842651, + "cdr2": 0.7548595070838928, + "cdr3": 3.2972657680511475, + "cdr1_fw_aligned": 1.6036756038665771, + "cdr2_fw_aligned": 1.472639799118042, + "cdr3_fw_aligned": 4.1917219161987305, + "num_residues": 137, + "num_cdr_residues": 38 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 564, + "num_gt_atoms": 543, + "num_aligned_atoms": 543 + } +} \ No newline at end of file diff --git a/9g5l_B__A_sample_1_rmsd_backbone.json b/9g5l_B__A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..761b488609dd865d304c8d60b4bf5e328716d46d --- /dev/null +++ b/9g5l_B__A_sample_1_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "9g5l_B__A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.389984130859375, + "cdr": 2.261228084564209, + "framework": 2.3534014225006104, + "cdr_fw_aligned": 2.602541446685791 + }, + "num_pred_atoms": 564, + "num_gt_atoms": 543, + "num_aligned_atoms": 543, + "alignment_coverage": { + "pred_coverage": 0.9627659574468085, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 2.389984130859375, + "cdr": 2.261228084564209, + "framework": 2.3534014225006104, + "cdr_fw_aligned": 2.602541446685791, + "cdr1": 1.1937280893325806, + "cdr2": 0.751738429069519, + "cdr3": 2.266223669052124, + "cdr1_fw_aligned": 1.7137622833251953, + "cdr2_fw_aligned": 1.6705825328826904, + "cdr3_fw_aligned": 2.961329221725464, + "num_residues": 137, + "num_cdr_residues": 38 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 564, + "num_gt_atoms": 543, + "num_aligned_atoms": 543 + } +} \ No newline at end of file diff --git a/9g7k_C__B_sample_2_rmsd_backbone.json b/9g7k_C__B_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..0c2c32c2f8e5be4bc922e506c059c8aabe3135ec --- /dev/null +++ b/9g7k_C__B_sample_2_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "9g7k_C__B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.5374655723571777, + "cdr": 2.165961265563965, + "framework": 1.1429179906845093, + "cdr_fw_aligned": 2.3560714721679688 + }, + "num_pred_atoms": 544, + "num_gt_atoms": 520, + "num_aligned_atoms": 520, + "alignment_coverage": { + "pred_coverage": 0.9558823529411765, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.5374655723571777, + "cdr": 2.165961265563965, + "framework": 1.1429179906845093, + "cdr_fw_aligned": 2.3560714721679688, + "cdr1": 0.13405822217464447, + "cdr2": 0.13963672518730164, + "cdr3": 2.6257050037384033, + "cdr1_fw_aligned": 0.6265178918838501, + "cdr2_fw_aligned": 0.3824816048145294, + "cdr3_fw_aligned": 2.9689764976501465, + "num_residues": 130, + "num_cdr_residues": 34 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 544, + "num_gt_atoms": 520, + "num_aligned_atoms": 520 + } +} \ No newline at end of file diff --git a/9g7k_C__B_sample_4_rmsd.json b/9g7k_C__B_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0d11e752b0e82f8e85b021af2711b550d3f08361 --- /dev/null +++ b/9g7k_C__B_sample_4_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9g7k_C__B_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.1032609939575195, + "cdr": 3.0573573112487793, + "framework": 1.5678128004074097, + "cdr_fw_aligned": 3.2949342727661133 + }, + "num_pred_atoms": 1034, + "num_gt_atoms": 985, + "num_aligned_atoms": 946, + "alignment_coverage": { + "pred_coverage": 0.9148936170212766, + "gt_coverage": 0.9604060913705583, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 2.1032609939575195, + "cdr": 3.0573573112487793, + "framework": 1.5678128004074097, + "cdr_fw_aligned": 3.2949342727661133, + "cdr1": 0.7252556085586548, + "cdr2": 0.1633254885673523, + "cdr3": 3.6655311584472656, + "cdr1_fw_aligned": 1.0574209690093994, + "cdr2_fw_aligned": 0.6119874119758606, + "cdr3_fw_aligned": 4.0043463706970215, + "num_residues": 130, + "num_cdr_residues": 34 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1034, + "num_gt_atoms": 985, + "num_aligned_atoms": 946 + } +} \ No newline at end of file diff --git a/9ima_C_D_AB_sample_2_rmsd_backbone.json b/9ima_C_D_AB_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..524ed03b31eb1ee2c81400b936699144e06edfa1 --- /dev/null +++ b/9ima_C_D_AB_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "9ima_C_D_AB_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 3.6654627323150635, + "cdr": 0.8538972437381744, + "framework": 3.4769831895828247, + "cdr_fw_aligned": 5.571655750274658 + }, + "num_pred_atoms": 1788, + "num_gt_atoms": 1740, + "num_aligned_atoms": 1740, + "alignment_coverage": { + "pred_coverage": 0.9731543624161074, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 3.931570529937744, + "cdr": 1.1438325643539429, + "framework": 3.759291410446167, + "cdr_fw_aligned": 5.741188049316406, + "cdr1": 0.4152112305164337, + "cdr2": 0.16203832626342773, + "cdr3": 0.9503786563873291, + "cdr1_fw_aligned": 7.014651775360107, + "cdr2_fw_aligned": 6.095180034637451, + "cdr3_fw_aligned": 4.187344551086426, + "num_residues": 221, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "D", + "total": 3.399354934692383, + "cdr": 0.563961923122406, + "framework": 3.1946749687194824, + "cdr_fw_aligned": 5.40212345123291, + "cdr1": 0.30806007981300354, + "cdr2": 0.43847519159317017, + "cdr3": 0.5469146966934204, + "cdr1_fw_aligned": 6.313391208648682, + "cdr2_fw_aligned": 4.949511528015137, + "cdr3_fw_aligned": 4.44735860824585, + "num_residues": 214, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 932, + "num_gt_atoms": 884, + "num_aligned_atoms": 884 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 856, + "num_aligned_atoms": 856 + } +} \ No newline at end of file diff --git a/9jbq_A_B_C_sample_0_rmsd.json b/9jbq_A_B_C_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0e951b4364c67b77199ba2e3385a6f8939e4d20b --- /dev/null +++ b/9jbq_A_B_C_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9jbq_A_B_C_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.7815464735031128, + "cdr": 2.6684821248054504, + "framework": 1.4003106355667114, + "cdr_fw_aligned": 3.697259545326233 + }, + "num_pred_atoms": 3298, + "num_gt_atoms": 3241, + "num_aligned_atoms": 3142, + "alignment_coverage": { + "pred_coverage": 0.9526986052152819, + "gt_coverage": 0.9694538722616476, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 1.9909422397613525, + "cdr": 4.199544429779053, + "framework": 1.3316985368728638, + "cdr_fw_aligned": 4.84672212600708, + "cdr1": 0.7832072377204895, + "cdr2": 0.2440200299024582, + "cdr3": 4.779598236083984, + "cdr1_fw_aligned": 2.5560171604156494, + "cdr2_fw_aligned": 2.1247031688690186, + "cdr3_fw_aligned": 6.448473930358887, + "num_residues": 209, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "B", + "total": 1.572150707244873, + "cdr": 1.1374198198318481, + "framework": 1.468922734260559, + "cdr_fw_aligned": 2.5477969646453857, + "cdr1": 0.6185005903244019, + "cdr2": 0.20850351452827454, + "cdr3": 1.5070058107376099, + "cdr1_fw_aligned": 2.584125280380249, + "cdr2_fw_aligned": 1.787951946258545, + "cdr3_fw_aligned": 2.884589672088623, + "num_residues": 212, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1686, + "num_gt_atoms": 1598, + "num_aligned_atoms": 1546 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1612, + "num_gt_atoms": 1643, + "num_aligned_atoms": 1596 + } +} \ No newline at end of file diff --git a/9jbq_A_B_C_sample_1_rmsd.json b/9jbq_A_B_C_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..e8d9e02da8495ba7bf986fc38f59448749d466ec --- /dev/null +++ b/9jbq_A_B_C_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9jbq_A_B_C_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.780117154121399, + "cdr": 3.123771011829376, + "framework": 2.41618275642395, + "cdr_fw_aligned": 5.208955764770508 + }, + "num_pred_atoms": 3298, + "num_gt_atoms": 3241, + "num_aligned_atoms": 3142, + "alignment_coverage": { + "pred_coverage": 0.9526986052152819, + "gt_coverage": 0.9694538722616476, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 3.321061372756958, + "cdr": 4.579998970031738, + "framework": 2.793788433074951, + "cdr_fw_aligned": 6.449639797210693, + "cdr1": 0.8339654803276062, + "cdr2": 0.25019538402557373, + "cdr3": 5.00584602355957, + "cdr1_fw_aligned": 5.601166248321533, + "cdr2_fw_aligned": 4.684350967407227, + "cdr3_fw_aligned": 7.499950885772705, + "num_residues": 209, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "B", + "total": 2.23917293548584, + "cdr": 1.6675430536270142, + "framework": 2.038577079772949, + "cdr_fw_aligned": 3.9682717323303223, + "cdr1": 0.5575149059295654, + "cdr2": 0.2336340695619583, + "cdr3": 2.020073652267456, + "cdr1_fw_aligned": 4.0611572265625, + "cdr2_fw_aligned": 2.8743584156036377, + "cdr3_fw_aligned": 4.422114372253418, + "num_residues": 212, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1686, + "num_gt_atoms": 1598, + "num_aligned_atoms": 1546 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1612, + "num_gt_atoms": 1643, + "num_aligned_atoms": 1596 + } +} \ No newline at end of file diff --git a/9jbq_A_B_C_sample_2_rmsd.json b/9jbq_A_B_C_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..034db02e2ae118b31b13086c9e6652083ea42df0 --- /dev/null +++ b/9jbq_A_B_C_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9jbq_A_B_C_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.8895068168640137, + "cdr": 3.170952796936035, + "framework": 2.5485130548477173, + "cdr_fw_aligned": 5.212712287902832 + }, + "num_pred_atoms": 3298, + "num_gt_atoms": 3241, + "num_aligned_atoms": 3142, + "alignment_coverage": { + "pred_coverage": 0.9526986052152819, + "gt_coverage": 0.9694538722616476, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 2.9995198249816895, + "cdr": 4.467186450958252, + "framework": 2.5136120319366455, + "cdr_fw_aligned": 5.829590797424316, + "cdr1": 0.7834422588348389, + "cdr2": 0.27237972617149353, + "cdr3": 5.14705753326416, + "cdr1_fw_aligned": 4.922397136688232, + "cdr2_fw_aligned": 4.114316940307617, + "cdr3_fw_aligned": 6.86945915222168, + "num_residues": 209, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "B", + "total": 2.779493808746338, + "cdr": 1.8747191429138184, + "framework": 2.583414077758789, + "cdr_fw_aligned": 4.595833778381348, + "cdr1": 0.5217971205711365, + "cdr2": 0.2880829870700836, + "cdr3": 2.2063331604003906, + "cdr1_fw_aligned": 5.210096836090088, + "cdr2_fw_aligned": 3.730743408203125, + "cdr3_fw_aligned": 4.363297939300537, + "num_residues": 212, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1686, + "num_gt_atoms": 1598, + "num_aligned_atoms": 1546 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1612, + "num_gt_atoms": 1643, + "num_aligned_atoms": 1596 + } +} \ No newline at end of file diff --git a/9jbq_A_B_C_sample_3_rmsd.json b/9jbq_A_B_C_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..6e40fd6432b255852374a21e5e39e8311c7476cb --- /dev/null +++ b/9jbq_A_B_C_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9jbq_A_B_C_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.2365619540214539, + "cdr": 2.3599106669425964, + "framework": 0.9423946738243103, + "cdr_fw_aligned": 2.6983108520507812 + }, + "num_pred_atoms": 3298, + "num_gt_atoms": 3241, + "num_aligned_atoms": 3142, + "alignment_coverage": { + "pred_coverage": 0.9526986052152819, + "gt_coverage": 0.9694538722616476, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 1.4244627952575684, + "cdr": 2.940924644470215, + "framework": 0.9734222888946533, + "cdr_fw_aligned": 3.521334171295166, + "cdr1": 0.7681947350502014, + "cdr2": 0.30141663551330566, + "cdr3": 3.589984655380249, + "cdr1_fw_aligned": 0.9017149806022644, + "cdr2_fw_aligned": 0.5166041254997253, + "cdr3_fw_aligned": 4.937819480895996, + "num_residues": 209, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "B", + "total": 1.0486611127853394, + "cdr": 1.778896689414978, + "framework": 0.9113670587539673, + "cdr_fw_aligned": 1.8752875328063965, + "cdr1": 1.1755732297897339, + "cdr2": 0.22433562576770782, + "cdr3": 1.9199296236038208, + "cdr1_fw_aligned": 1.653860092163086, + "cdr2_fw_aligned": 0.670181393623352, + "cdr3_fw_aligned": 2.5009894371032715, + "num_residues": 212, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1686, + "num_gt_atoms": 1598, + "num_aligned_atoms": 1546 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1612, + "num_gt_atoms": 1643, + "num_aligned_atoms": 1596 + } +} \ No newline at end of file