jz666 commited on
Commit
1947aba
·
verified ·
1 Parent(s): 6050512

Add files using upload-large-folder tool

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 8e1m_H_L_C_sample_2_rmsd_backbone.json +59 -0
  2. 8euq_C_D_AB_sample_0_rmsd_backbone.json +59 -0
  3. 8qq0_E_D_A_sample_2_rmsd_backbone.json +59 -0
  4. 8qz1_C__B_sample_3_rmsd.json +39 -0
  5. 8r40_A_a_C_sample_0_rmsd.json +59 -0
  6. 8r40_A_a_C_sample_2_rmsd.json +59 -0
  7. 8r40_A_a_C_sample_3_rmsd.json +59 -0
  8. 8r4d_B__A_sample_4_rmsd.json +39 -0
  9. 8r80_H_L_R_sample_0_rmsd.json +59 -0
  10. 8r80_H_L_R_sample_1_rmsd.json +59 -0
  11. 8r80_H_L_R_sample_3_rmsd.json +59 -0
  12. 8r80_H_L_R_sample_4_rmsd_backbone.json +59 -0
  13. 8r9y_B_C_A_sample_0_rmsd_backbone.json +59 -0
  14. 8rek_H_L_A_sample_4_rmsd_backbone.json +59 -0
  15. 8rrn_H_L_A_sample_0_rmsd_backbone.json +59 -0
  16. 8rrn_H_L_A_sample_2_rmsd.json +59 -0
  17. 8rvn_H_L_F_sample_4_rmsd_backbone.json +59 -0
  18. 8s0n_B__A_sample_3_rmsd_backbone.json +39 -0
  19. 8s61_B__A_sample_3_rmsd.json +39 -0
  20. 8scx_H_L_C_sample_3_rmsd_backbone.json +59 -0
  21. 8sdg_G_I_C_sample_0_rmsd.json +59 -0
  22. 8sdg_G_I_C_sample_0_rmsd_backbone.json +59 -0
  23. 8sdg_G_I_C_sample_2_rmsd.json +59 -0
  24. 8sgi_H_L_A_sample_2_rmsd.json +59 -0
  25. 8sgi_H_L_A_sample_3_rmsd.json +59 -0
  26. 8sgj_H_L_A_sample_1_rmsd.json +59 -0
  27. 8sgj_H_L_A_sample_4_rmsd_backbone.json +59 -0
  28. 8slb_H_L_A_sample_1_rmsd_backbone.json +59 -0
  29. 8so3_Y_Z_X_sample_0_rmsd.json +59 -0
  30. 8so3_Y_Z_X_sample_2_rmsd_backbone.json +59 -0
  31. 8t03_C_D_A_sample_2_rmsd_backbone.json +59 -0
  32. 8t1g_G_I_CD_sample_4_rmsd.json +59 -0
  33. 8t9b_C_G_L_sample_4_rmsd.json +59 -0
  34. 8tbb_H_L_D_sample_3_rmsd_backbone.json +59 -0
  35. 8tco_E_D_AB_sample_4_rmsd_backbone.json +59 -0
  36. 8tco_F_G_C_sample_3_rmsd_backbone.json +59 -0
  37. 8tg9_H_L_A_sample_0_rmsd_backbone.json +59 -0
  38. 8tkc_G_H_AB_sample_3_rmsd_backbone.json +59 -0
  39. 8tl5_G_H_AB_sample_0_rmsd.json +59 -0
  40. 8tnn_H_G_C_sample_1_rmsd_backbone.json +59 -0
  41. 8tnn_H_G_C_sample_4_rmsd_backbone.json +59 -0
  42. 8too_B_A_I_sample_0_rmsd_backbone.json +59 -0
  43. 8tp7_D_F_A_sample_4_rmsd_backbone.json +59 -0
  44. 8tq7_F_G_C_sample_2_rmsd_backbone.json +59 -0
  45. 8tr3_H_L_A_sample_2_rmsd_backbone.json +59 -0
  46. 8tui_H_L_A_sample_2_rmsd_backbone.json +59 -0
  47. 8tv1_D_E_C_sample_1_rmsd_backbone.json +59 -0
  48. 8tvd_H_L_E_sample_3_rmsd_backbone.json +59 -0
  49. 8tx3_H_L_CD_sample_4_rmsd_backbone.json +59 -0
  50. 8txm_H_L_AB_sample_1_rmsd_backbone.json +59 -0
8e1m_H_L_C_sample_2_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8e1m_H_L_C_sample_2",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 0.6541470885276794,
7
+ "cdr": 0.5899837613105774,
8
+ "framework": 0.6123040169477463,
9
+ "cdr_fw_aligned": 0.8527648150920868
10
+ },
11
+ "num_pred_atoms": 1904,
12
+ "num_gt_atoms": 912,
13
+ "num_aligned_atoms": 912,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.4789915966386555,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 0.77569979429245,
22
+ "cdr": 0.6556065082550049,
23
+ "framework": 0.7592921853065491,
24
+ "cdr_fw_aligned": 0.9168739914894104,
25
+ "cdr1": 0.21341314911842346,
26
+ "cdr2": 0.1737273633480072,
27
+ "cdr3": 0.3999423682689667,
28
+ "cdr1_fw_aligned": 0.36337050795555115,
29
+ "cdr2_fw_aligned": 1.5050455331802368,
30
+ "cdr3_fw_aligned": 0.7748489379882812,
31
+ "num_residues": 117,
32
+ "num_cdr_residues": 21
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 0.5325943827629089,
37
+ "cdr": 0.5243610143661499,
38
+ "framework": 0.4653158485889435,
39
+ "cdr_fw_aligned": 0.7886556386947632,
40
+ "cdr1": 0.5235586166381836,
41
+ "cdr2": 0.36272963881492615,
42
+ "cdr3": 0.32426291704177856,
43
+ "cdr1_fw_aligned": 0.9749267101287842,
44
+ "cdr2_fw_aligned": 0.4336889386177063,
45
+ "cdr3_fw_aligned": 0.6418620944023132,
46
+ "num_residues": 111,
47
+ "num_cdr_residues": 31
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 952,
51
+ "num_gt_atoms": 468,
52
+ "num_aligned_atoms": 468
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 952,
56
+ "num_gt_atoms": 444,
57
+ "num_aligned_atoms": 444
58
+ }
59
+ }
8euq_C_D_AB_sample_0_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8euq_C_D_AB_sample_0",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.3751642107963562,
7
+ "cdr": 0.8775633275508881,
8
+ "framework": 1.3201596140861511,
9
+ "cdr_fw_aligned": 1.915565550327301
10
+ },
11
+ "num_pred_atoms": 1748,
12
+ "num_gt_atoms": 1736,
13
+ "num_aligned_atoms": 1736,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9931350114416476,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "C",
21
+ "total": 1.5260255336761475,
22
+ "cdr": 1.2231686115264893,
23
+ "framework": 1.5105633735656738,
24
+ "cdr_fw_aligned": 1.7371329069137573,
25
+ "cdr1": 0.18299344182014465,
26
+ "cdr2": 0.18470732867717743,
27
+ "cdr3": 1.3146145343780518,
28
+ "cdr1_fw_aligned": 1.748779296875,
29
+ "cdr2_fw_aligned": 1.6067239046096802,
30
+ "cdr3_fw_aligned": 1.7820446491241455,
31
+ "num_residues": 222,
32
+ "num_cdr_residues": 24
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "D",
36
+ "total": 1.224302887916565,
37
+ "cdr": 0.5319580435752869,
38
+ "framework": 1.1297558546066284,
39
+ "cdr_fw_aligned": 2.0939981937408447,
40
+ "cdr1": 0.3322242796421051,
41
+ "cdr2": 0.5321813821792603,
42
+ "cdr3": 0.26670604944229126,
43
+ "cdr1_fw_aligned": 2.15883731842041,
44
+ "cdr2_fw_aligned": 1.8351643085479736,
45
+ "cdr3_fw_aligned": 2.1997270584106445,
46
+ "num_residues": 212,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 892,
51
+ "num_gt_atoms": 888,
52
+ "num_aligned_atoms": 888
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 856,
56
+ "num_gt_atoms": 848,
57
+ "num_aligned_atoms": 848
58
+ }
59
+ }
8qq0_E_D_A_sample_2_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8qq0_E_D_A_sample_2",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.5221834778785706,
7
+ "cdr": 2.103653609752655,
8
+ "framework": 1.0961987972259521,
9
+ "cdr_fw_aligned": 2.380555033683777
10
+ },
11
+ "num_pred_atoms": 1780,
12
+ "num_gt_atoms": 924,
13
+ "num_aligned_atoms": 924,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.5191011235955056,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "E",
21
+ "total": 1.0384646654129028,
22
+ "cdr": 1.285300612449646,
23
+ "framework": 0.9033371210098267,
24
+ "cdr_fw_aligned": 1.4923927783966064,
25
+ "cdr1": 0.4589582681655884,
26
+ "cdr2": 0.43373891711235046,
27
+ "cdr3": 1.3080284595489502,
28
+ "cdr1_fw_aligned": 0.985921323299408,
29
+ "cdr2_fw_aligned": 0.8848061561584473,
30
+ "cdr3_fw_aligned": 1.889364242553711,
31
+ "num_residues": 120,
32
+ "num_cdr_residues": 26
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "D",
36
+ "total": 2.0059022903442383,
37
+ "cdr": 2.922006607055664,
38
+ "framework": 1.2890604734420776,
39
+ "cdr_fw_aligned": 3.2687172889709473,
40
+ "cdr1": 4.079273223876953,
41
+ "cdr2": 0.49118122458457947,
42
+ "cdr3": 0.7664911150932312,
43
+ "cdr1_fw_aligned": 4.615118980407715,
44
+ "cdr2_fw_aligned": 1.1919020414352417,
45
+ "cdr3_fw_aligned": 1.5193747282028198,
46
+ "num_residues": 111,
47
+ "num_cdr_residues": 31
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 916,
51
+ "num_gt_atoms": 480,
52
+ "num_aligned_atoms": 480
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 864,
56
+ "num_gt_atoms": 444,
57
+ "num_aligned_atoms": 444
58
+ }
59
+ }
8qz1_C__B_sample_3_rmsd.json ADDED
@@ -0,0 +1,39 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8qz1_C__B_sample_3",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.871768593788147,
7
+ "cdr": 2.227216958999634,
8
+ "framework": 1.6721062660217285,
9
+ "cdr_fw_aligned": 2.560678482055664
10
+ },
11
+ "num_pred_atoms": 1040,
12
+ "num_gt_atoms": 935,
13
+ "num_aligned_atoms": 935,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.8990384615384616,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "C",
21
+ "total": 1.871768593788147,
22
+ "cdr": 2.227216958999634,
23
+ "framework": 1.6721062660217285,
24
+ "cdr_fw_aligned": 2.560678482055664,
25
+ "cdr1": 2.672283411026001,
26
+ "cdr2": 2.034236431121826,
27
+ "cdr3": 1.0485903024673462,
28
+ "cdr1_fw_aligned": 4.033477783203125,
29
+ "cdr2_fw_aligned": 3.5034186840057373,
30
+ "cdr3_fw_aligned": 1.3160641193389893,
31
+ "num_residues": 129,
32
+ "num_cdr_residues": 30
33
+ },
34
+ "heavy_chain_atom_counts": {
35
+ "num_pred_atoms": 1040,
36
+ "num_gt_atoms": 935,
37
+ "num_aligned_atoms": 935
38
+ }
39
+ }
8r40_A_a_C_sample_0_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8r40_A_a_C_sample_0",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 17.211956024169922,
7
+ "cdr": 3.209607720375061,
8
+ "framework": 14.708657264709473,
9
+ "cdr_fw_aligned": 33.69213676452637
10
+ },
11
+ "num_pred_atoms": 3950,
12
+ "num_gt_atoms": 3632,
13
+ "num_aligned_atoms": 3632,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9194936708860759,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "A",
21
+ "total": 17.211956024169922,
22
+ "cdr": 4.685346603393555,
23
+ "framework": 14.68836498260498,
24
+ "cdr_fw_aligned": 34.104888916015625,
25
+ "cdr1": 4.735897064208984,
26
+ "cdr2": 0.83879554271698,
27
+ "cdr3": 4.4275431632995605,
28
+ "cdr1_fw_aligned": 30.31592559814453,
29
+ "cdr2_fw_aligned": 29.520811080932617,
30
+ "cdr3_fw_aligned": 36.57297134399414,
31
+ "num_residues": 242,
32
+ "num_cdr_residues": 31
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "A",
36
+ "total": 17.211956024169922,
37
+ "cdr": 1.7338688373565674,
38
+ "framework": 14.728949546813965,
39
+ "cdr_fw_aligned": 33.27938461303711,
40
+ "cdr1": 0.7966204285621643,
41
+ "cdr2": 0.9248286485671997,
42
+ "cdr3": 2.1462628841400146,
43
+ "cdr1_fw_aligned": 33.548831939697266,
44
+ "cdr2_fw_aligned": 33.707061767578125,
45
+ "cdr3_fw_aligned": 32.693946838378906,
46
+ "num_residues": 242,
47
+ "num_cdr_residues": 33
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1975,
51
+ "num_gt_atoms": 1816,
52
+ "num_aligned_atoms": 1816
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1975,
56
+ "num_gt_atoms": 1816,
57
+ "num_aligned_atoms": 1816
58
+ }
59
+ }
8r40_A_a_C_sample_2_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8r40_A_a_C_sample_2",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 17.23609733581543,
7
+ "cdr": 3.60563462972641,
8
+ "framework": 14.67969036102295,
9
+ "cdr_fw_aligned": 34.003822326660156
10
+ },
11
+ "num_pred_atoms": 3950,
12
+ "num_gt_atoms": 3632,
13
+ "num_aligned_atoms": 3632,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9194936708860759,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "A",
21
+ "total": 17.23609733581543,
22
+ "cdr": 5.448108196258545,
23
+ "framework": 14.608405113220215,
24
+ "cdr_fw_aligned": 34.501068115234375,
25
+ "cdr1": 4.811777591705322,
26
+ "cdr2": 0.9988235831260681,
27
+ "cdr3": 5.223880767822266,
28
+ "cdr1_fw_aligned": 30.455270767211914,
29
+ "cdr2_fw_aligned": 28.917003631591797,
30
+ "cdr3_fw_aligned": 37.27972412109375,
31
+ "num_residues": 242,
32
+ "num_cdr_residues": 31
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "A",
36
+ "total": 17.23609733581543,
37
+ "cdr": 1.763161063194275,
38
+ "framework": 14.750975608825684,
39
+ "cdr_fw_aligned": 33.50657653808594,
40
+ "cdr1": 0.8514434099197388,
41
+ "cdr2": 0.9426161050796509,
42
+ "cdr3": 2.271796941757202,
43
+ "cdr1_fw_aligned": 33.8246955871582,
44
+ "cdr2_fw_aligned": 33.42684555053711,
45
+ "cdr3_fw_aligned": 33.18617630004883,
46
+ "num_residues": 242,
47
+ "num_cdr_residues": 33
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1975,
51
+ "num_gt_atoms": 1816,
52
+ "num_aligned_atoms": 1816
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1975,
56
+ "num_gt_atoms": 1816,
57
+ "num_aligned_atoms": 1816
58
+ }
59
+ }
8r40_A_a_C_sample_3_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8r40_A_a_C_sample_3",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 16.937793731689453,
7
+ "cdr": 3.4711533784866333,
8
+ "framework": 14.501875877380371,
9
+ "cdr_fw_aligned": 33.02411460876465
10
+ },
11
+ "num_pred_atoms": 3950,
12
+ "num_gt_atoms": 3632,
13
+ "num_aligned_atoms": 3632,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9194936708860759,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "A",
21
+ "total": 16.937793731689453,
22
+ "cdr": 5.257978439331055,
23
+ "framework": 14.492669105529785,
24
+ "cdr_fw_aligned": 33.44641876220703,
25
+ "cdr1": 4.958250522613525,
26
+ "cdr2": 1.2751569747924805,
27
+ "cdr3": 5.123382568359375,
28
+ "cdr1_fw_aligned": 29.84757423400879,
29
+ "cdr2_fw_aligned": 29.078182220458984,
30
+ "cdr3_fw_aligned": 35.8011474609375,
31
+ "num_residues": 242,
32
+ "num_cdr_residues": 31
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "A",
36
+ "total": 16.937793731689453,
37
+ "cdr": 1.684328317642212,
38
+ "framework": 14.511082649230957,
39
+ "cdr_fw_aligned": 32.601810455322266,
40
+ "cdr1": 0.860339343547821,
41
+ "cdr2": 1.0572482347488403,
42
+ "cdr3": 2.2009804248809814,
43
+ "cdr1_fw_aligned": 33.03274154663086,
44
+ "cdr2_fw_aligned": 32.5629997253418,
45
+ "cdr3_fw_aligned": 32.12234115600586,
46
+ "num_residues": 242,
47
+ "num_cdr_residues": 33
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1975,
51
+ "num_gt_atoms": 1816,
52
+ "num_aligned_atoms": 1816
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1975,
56
+ "num_gt_atoms": 1816,
57
+ "num_aligned_atoms": 1816
58
+ }
59
+ }
8r4d_B__A_sample_4_rmsd.json ADDED
@@ -0,0 +1,39 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8r4d_B__A_sample_4",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 3.261094093322754,
7
+ "cdr": 4.412202835083008,
8
+ "framework": 2.3456833362579346,
9
+ "cdr_fw_aligned": 5.372522830963135
10
+ },
11
+ "num_pred_atoms": 1071,
12
+ "num_gt_atoms": 769,
13
+ "num_aligned_atoms": 769,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.7180205415499533,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "B",
21
+ "total": 3.261094093322754,
22
+ "cdr": 4.412202835083008,
23
+ "framework": 2.3456833362579346,
24
+ "cdr_fw_aligned": 5.372522830963135,
25
+ "cdr1": 1.8991050720214844,
26
+ "cdr2": 2.787515640258789,
27
+ "cdr3": 3.1169071197509766,
28
+ "cdr1_fw_aligned": 3.649540424346924,
29
+ "cdr2_fw_aligned": 5.891087532043457,
30
+ "cdr3_fw_aligned": 5.6801438331604,
31
+ "num_residues": 107,
32
+ "num_cdr_residues": 28
33
+ },
34
+ "heavy_chain_atom_counts": {
35
+ "num_pred_atoms": 1071,
36
+ "num_gt_atoms": 769,
37
+ "num_aligned_atoms": 769
38
+ }
39
+ }
8r80_H_L_R_sample_0_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8r80_H_L_R_sample_0",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.6187744736671448,
7
+ "cdr": 2.1710975766181946,
8
+ "framework": 1.4403548836708069,
9
+ "cdr_fw_aligned": 2.7131792306900024
10
+ },
11
+ "num_pred_atoms": 3300,
12
+ "num_gt_atoms": 3268,
13
+ "num_aligned_atoms": 3268,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9903030303030304,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 1.7839328050613403,
22
+ "cdr": 3.0954878330230713,
23
+ "framework": 1.4722778797149658,
24
+ "cdr_fw_aligned": 3.6144375801086426,
25
+ "cdr1": 0.7505026459693909,
26
+ "cdr2": 0.8592791557312012,
27
+ "cdr3": 4.169432163238525,
28
+ "cdr1_fw_aligned": 2.402766704559326,
29
+ "cdr2_fw_aligned": 2.332768201828003,
30
+ "cdr3_fw_aligned": 4.685235023498535,
31
+ "num_residues": 220,
32
+ "num_cdr_residues": 23
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 1.4536161422729492,
37
+ "cdr": 1.2467073202133179,
38
+ "framework": 1.408431887626648,
39
+ "cdr_fw_aligned": 1.8119208812713623,
40
+ "cdr1": 0.7616146206855774,
41
+ "cdr2": 0.8882213234901428,
42
+ "cdr3": 1.2811559438705444,
43
+ "cdr1_fw_aligned": 1.9011707305908203,
44
+ "cdr2_fw_aligned": 1.8299028873443604,
45
+ "cdr3_fw_aligned": 1.6892682313919067,
46
+ "num_residues": 214,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1647,
51
+ "num_gt_atoms": 1615,
52
+ "num_aligned_atoms": 1615
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1653,
56
+ "num_gt_atoms": 1653,
57
+ "num_aligned_atoms": 1653
58
+ }
59
+ }
8r80_H_L_R_sample_1_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8r80_H_L_R_sample_1",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.2389904260635376,
7
+ "cdr": 2.2436479926109314,
8
+ "framework": 0.9782492220401764,
9
+ "cdr_fw_aligned": 2.5137835144996643
10
+ },
11
+ "num_pred_atoms": 3300,
12
+ "num_gt_atoms": 3268,
13
+ "num_aligned_atoms": 3268,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9903030303030304,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 1.4127131700515747,
22
+ "cdr": 3.1764333248138428,
23
+ "framework": 0.9653194546699524,
24
+ "cdr_fw_aligned": 3.4971377849578857,
25
+ "cdr1": 0.7212603092193604,
26
+ "cdr2": 0.9052215814590454,
27
+ "cdr3": 4.21754789352417,
28
+ "cdr1_fw_aligned": 0.812378466129303,
29
+ "cdr2_fw_aligned": 1.1207298040390015,
30
+ "cdr3_fw_aligned": 5.078969478607178,
31
+ "num_residues": 220,
32
+ "num_cdr_residues": 23
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 1.0652676820755005,
37
+ "cdr": 1.31086266040802,
38
+ "framework": 0.9911789894104004,
39
+ "cdr_fw_aligned": 1.5304292440414429,
40
+ "cdr1": 1.004089117050171,
41
+ "cdr2": 0.9307326674461365,
42
+ "cdr3": 1.291197419166565,
43
+ "cdr1_fw_aligned": 1.2568696737289429,
44
+ "cdr2_fw_aligned": 1.0030139684677124,
45
+ "cdr3_fw_aligned": 2.0261900424957275,
46
+ "num_residues": 214,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1647,
51
+ "num_gt_atoms": 1615,
52
+ "num_aligned_atoms": 1615
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1653,
56
+ "num_gt_atoms": 1653,
57
+ "num_aligned_atoms": 1653
58
+ }
59
+ }
8r80_H_L_R_sample_3_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8r80_H_L_R_sample_3",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.4635391235351562,
7
+ "cdr": 2.1200846433639526,
8
+ "framework": 1.2678499221801758,
9
+ "cdr_fw_aligned": 2.627272129058838
10
+ },
11
+ "num_pred_atoms": 3300,
12
+ "num_gt_atoms": 3268,
13
+ "num_aligned_atoms": 3268,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9903030303030304,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 1.7044130563735962,
22
+ "cdr": 2.8782501220703125,
23
+ "framework": 1.383519172668457,
24
+ "cdr_fw_aligned": 3.5238089561462402,
25
+ "cdr1": 0.798706591129303,
26
+ "cdr2": 0.8445066809654236,
27
+ "cdr3": 3.795342445373535,
28
+ "cdr1_fw_aligned": 2.2752609252929688,
29
+ "cdr2_fw_aligned": 1.9780114889144897,
30
+ "cdr3_fw_aligned": 4.6573357582092285,
31
+ "num_residues": 220,
32
+ "num_cdr_residues": 23
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 1.2226651906967163,
37
+ "cdr": 1.3619191646575928,
38
+ "framework": 1.1521806716918945,
39
+ "cdr_fw_aligned": 1.7307353019714355,
40
+ "cdr1": 1.3093873262405396,
41
+ "cdr2": 0.9382117390632629,
42
+ "cdr3": 1.2002403736114502,
43
+ "cdr1_fw_aligned": 1.829040765762329,
44
+ "cdr2_fw_aligned": 1.522581934928894,
45
+ "cdr3_fw_aligned": 1.7406657934188843,
46
+ "num_residues": 214,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1647,
51
+ "num_gt_atoms": 1615,
52
+ "num_aligned_atoms": 1615
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1653,
56
+ "num_gt_atoms": 1653,
57
+ "num_aligned_atoms": 1653
58
+ }
59
+ }
8r80_H_L_R_sample_4_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8r80_H_L_R_sample_4",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.042347401380539,
7
+ "cdr": 1.7387623488903046,
8
+ "framework": 0.7096470296382904,
9
+ "cdr_fw_aligned": 2.4682568311691284
10
+ },
11
+ "num_pred_atoms": 1752,
12
+ "num_gt_atoms": 1736,
13
+ "num_aligned_atoms": 1736,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9908675799086758,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 1.308432936668396,
22
+ "cdr": 2.771115303039551,
23
+ "framework": 0.7306092381477356,
24
+ "cdr_fw_aligned": 3.5658254623413086,
25
+ "cdr1": 0.34500446915626526,
26
+ "cdr2": 0.3096234202384949,
27
+ "cdr3": 2.75264048576355,
28
+ "cdr1_fw_aligned": 0.741698145866394,
29
+ "cdr2_fw_aligned": 1.0740301609039307,
30
+ "cdr3_fw_aligned": 5.070675373077393,
31
+ "num_residues": 220,
32
+ "num_cdr_residues": 23
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 0.7762618660926819,
37
+ "cdr": 0.7064093947410583,
38
+ "framework": 0.6886848211288452,
39
+ "cdr_fw_aligned": 1.3706881999969482,
40
+ "cdr1": 0.3346484899520874,
41
+ "cdr2": 0.3398626744747162,
42
+ "cdr3": 0.49711349606513977,
43
+ "cdr1_fw_aligned": 1.29768967628479,
44
+ "cdr2_fw_aligned": 0.95606929063797,
45
+ "cdr3_fw_aligned": 1.693285346031189,
46
+ "num_residues": 214,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 896,
51
+ "num_gt_atoms": 880,
52
+ "num_aligned_atoms": 880
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 856,
56
+ "num_gt_atoms": 856,
57
+ "num_aligned_atoms": 856
58
+ }
59
+ }
8r9y_B_C_A_sample_0_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8r9y_B_C_A_sample_0",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.225188672542572,
7
+ "cdr": 1.7360066175460815,
8
+ "framework": 1.0458032190799713,
9
+ "cdr_fw_aligned": 2.1245238184928894
10
+ },
11
+ "num_pred_atoms": 1708,
12
+ "num_gt_atoms": 1708,
13
+ "num_aligned_atoms": 1708,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 1.0,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": true
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "B",
21
+ "total": 1.742350459098816,
22
+ "cdr": 2.8487491607666016,
23
+ "framework": 1.392615556716919,
24
+ "cdr_fw_aligned": 3.447598934173584,
25
+ "cdr1": 1.6996760368347168,
26
+ "cdr2": 0.382006973028183,
27
+ "cdr3": 2.4069132804870605,
28
+ "cdr1_fw_aligned": 2.001096248626709,
29
+ "cdr2_fw_aligned": 0.8530617356300354,
30
+ "cdr3_fw_aligned": 4.539689540863037,
31
+ "num_residues": 218,
32
+ "num_cdr_residues": 27
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "C",
36
+ "total": 0.7080268859863281,
37
+ "cdr": 0.6232640743255615,
38
+ "framework": 0.6989908814430237,
39
+ "cdr_fw_aligned": 0.8014487028121948,
40
+ "cdr1": 0.7753880620002747,
41
+ "cdr2": 0.2945432662963867,
42
+ "cdr3": 0.3896494507789612,
43
+ "cdr1_fw_aligned": 1.0142061710357666,
44
+ "cdr2_fw_aligned": 0.64178067445755,
45
+ "cdr3_fw_aligned": 0.5911306738853455,
46
+ "num_residues": 209,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 872,
51
+ "num_gt_atoms": 872,
52
+ "num_aligned_atoms": 872
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 836,
56
+ "num_gt_atoms": 836,
57
+ "num_aligned_atoms": 836
58
+ }
59
+ }
8rek_H_L_A_sample_4_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8rek_H_L_A_sample_4",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.1673710644245148,
7
+ "cdr": 0.89180888235569,
8
+ "framework": 1.106655240058899,
9
+ "cdr_fw_aligned": 1.6789843440055847
10
+ },
11
+ "num_pred_atoms": 1732,
12
+ "num_gt_atoms": 1676,
13
+ "num_aligned_atoms": 1676,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9676674364896074,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 1.3823933601379395,
22
+ "cdr": 1.311792254447937,
23
+ "framework": 1.326654076576233,
24
+ "cdr_fw_aligned": 1.8494313955307007,
25
+ "cdr1": 0.22375492751598358,
26
+ "cdr2": 0.3009396195411682,
27
+ "cdr3": 0.8574982285499573,
28
+ "cdr1_fw_aligned": 1.5897544622421265,
29
+ "cdr2_fw_aligned": 1.7225853204727173,
30
+ "cdr3_fw_aligned": 2.0581178665161133,
31
+ "num_residues": 209,
32
+ "num_cdr_residues": 24
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 0.9523487687110901,
37
+ "cdr": 0.471825510263443,
38
+ "framework": 0.8866564035415649,
39
+ "cdr_fw_aligned": 1.5085372924804688,
40
+ "cdr1": 0.40772274136543274,
41
+ "cdr2": 0.35513654351234436,
42
+ "cdr3": 0.28122907876968384,
43
+ "cdr1_fw_aligned": 1.6314712762832642,
44
+ "cdr2_fw_aligned": 0.8360522389411926,
45
+ "cdr3_fw_aligned": 1.7530385255813599,
46
+ "num_residues": 210,
47
+ "num_cdr_residues": 26
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 880,
51
+ "num_gt_atoms": 836,
52
+ "num_aligned_atoms": 836
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 852,
56
+ "num_gt_atoms": 840,
57
+ "num_aligned_atoms": 840
58
+ }
59
+ }
8rrn_H_L_A_sample_0_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8rrn_H_L_A_sample_0",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 5.3496809005737305,
7
+ "cdr": 1.6816039383411407,
8
+ "framework": 4.906824350357056,
9
+ "cdr_fw_aligned": 8.845270872116089
10
+ },
11
+ "num_pred_atoms": 1808,
12
+ "num_gt_atoms": 1748,
13
+ "num_aligned_atoms": 1748,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9668141592920354,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 4.704233646392822,
22
+ "cdr": 2.6851303577423096,
23
+ "framework": 4.3749213218688965,
24
+ "cdr_fw_aligned": 7.59232759475708,
25
+ "cdr1": 1.5832942724227905,
26
+ "cdr2": 0.3040562570095062,
27
+ "cdr3": 2.530578136444092,
28
+ "cdr1_fw_aligned": 8.49500846862793,
29
+ "cdr2_fw_aligned": 6.907472610473633,
30
+ "cdr3_fw_aligned": 7.40531587600708,
31
+ "num_residues": 224,
32
+ "num_cdr_residues": 28
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 5.995128154754639,
37
+ "cdr": 0.6780775189399719,
38
+ "framework": 5.438727378845215,
39
+ "cdr_fw_aligned": 10.098214149475098,
40
+ "cdr1": 0.7058330178260803,
41
+ "cdr2": 0.5717341303825378,
42
+ "cdr3": 0.27862027287483215,
43
+ "cdr1_fw_aligned": 11.201618194580078,
44
+ "cdr2_fw_aligned": 7.744725227355957,
45
+ "cdr3_fw_aligned": 9.939058303833008,
46
+ "num_residues": 213,
47
+ "num_cdr_residues": 32
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 940,
51
+ "num_gt_atoms": 896,
52
+ "num_aligned_atoms": 896
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 868,
56
+ "num_gt_atoms": 852,
57
+ "num_aligned_atoms": 852
58
+ }
59
+ }
8rrn_H_L_A_sample_2_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8rrn_H_L_A_sample_2",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 6.697646617889404,
7
+ "cdr": 2.0029817819595337,
8
+ "framework": 6.196736574172974,
9
+ "cdr_fw_aligned": 10.614304304122925
10
+ },
11
+ "num_pred_atoms": 3342,
12
+ "num_gt_atoms": 3226,
13
+ "num_aligned_atoms": 3226,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9652902453620587,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 6.107300758361816,
22
+ "cdr": 2.768948793411255,
23
+ "framework": 5.956314563751221,
24
+ "cdr_fw_aligned": 7.99973726272583,
25
+ "cdr1": 2.7359392642974854,
26
+ "cdr2": 0.5720725655555725,
27
+ "cdr3": 2.801767110824585,
28
+ "cdr1_fw_aligned": 11.030797004699707,
29
+ "cdr2_fw_aligned": 10.200987815856934,
30
+ "cdr3_fw_aligned": 5.02815580368042,
31
+ "num_residues": 224,
32
+ "num_cdr_residues": 28
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 7.287992477416992,
37
+ "cdr": 1.2370147705078125,
38
+ "framework": 6.437158584594727,
39
+ "cdr_fw_aligned": 13.22887134552002,
40
+ "cdr1": 0.7941408753395081,
41
+ "cdr2": 1.3051954507827759,
42
+ "cdr3": 1.153694987297058,
43
+ "cdr1_fw_aligned": 14.019338607788086,
44
+ "cdr2_fw_aligned": 10.064253807067871,
45
+ "cdr3_fw_aligned": 14.061397552490234,
46
+ "num_residues": 213,
47
+ "num_cdr_residues": 32
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1737,
51
+ "num_gt_atoms": 1651,
52
+ "num_aligned_atoms": 1651
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1605,
56
+ "num_gt_atoms": 1575,
57
+ "num_aligned_atoms": 1575
58
+ }
59
+ }
8rvn_H_L_F_sample_4_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8rvn_H_L_F_sample_4",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.7394042611122131,
7
+ "cdr": 2.0005600452423096,
8
+ "framework": 1.4552081823349,
9
+ "cdr_fw_aligned": 2.449645698070526
10
+ },
11
+ "num_pred_atoms": 1728,
12
+ "num_gt_atoms": 884,
13
+ "num_aligned_atoms": 884,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.5115740740740741,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 1.535478949546814,
22
+ "cdr": 2.5906503200531006,
23
+ "framework": 0.8589489459991455,
24
+ "cdr_fw_aligned": 3.1180758476257324,
25
+ "cdr1": 0.4999532699584961,
26
+ "cdr2": 0.9766970872879028,
27
+ "cdr3": 2.58117413520813,
28
+ "cdr1_fw_aligned": 1.2340160608291626,
29
+ "cdr2_fw_aligned": 1.4049731492996216,
30
+ "cdr3_fw_aligned": 4.137354373931885,
31
+ "num_residues": 117,
32
+ "num_cdr_residues": 25
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 1.9433295726776123,
37
+ "cdr": 1.4104697704315186,
38
+ "framework": 2.0514674186706543,
39
+ "cdr_fw_aligned": 1.7812155485153198,
40
+ "cdr1": 0.36817893385887146,
41
+ "cdr2": 0.3560587167739868,
42
+ "cdr3": 1.7442972660064697,
43
+ "cdr1_fw_aligned": 1.5376977920532227,
44
+ "cdr2_fw_aligned": 0.8767498731613159,
45
+ "cdr3_fw_aligned": 2.396796226501465,
46
+ "num_residues": 104,
47
+ "num_cdr_residues": 28
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 880,
51
+ "num_gt_atoms": 468,
52
+ "num_aligned_atoms": 468
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 848,
56
+ "num_gt_atoms": 416,
57
+ "num_aligned_atoms": 416
58
+ }
59
+ }
8s0n_B__A_sample_3_rmsd_backbone.json ADDED
@@ -0,0 +1,39 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8s0n_B__A_sample_3",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.7474604845046997,
7
+ "cdr": 2.4835526943206787,
8
+ "framework": 0.5454187989234924,
9
+ "cdr_fw_aligned": 3.733574390411377
10
+ },
11
+ "num_pred_atoms": 600,
12
+ "num_gt_atoms": 520,
13
+ "num_aligned_atoms": 520,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.8666666666666667,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "B",
21
+ "total": 1.7474604845046997,
22
+ "cdr": 2.4835526943206787,
23
+ "framework": 0.5454187989234924,
24
+ "cdr_fw_aligned": 3.733574390411377,
25
+ "cdr1": 0.599915623664856,
26
+ "cdr2": 0.2871496379375458,
27
+ "cdr3": 2.6212470531463623,
28
+ "cdr1_fw_aligned": 1.2186715602874756,
29
+ "cdr2_fw_aligned": 0.3983936905860901,
30
+ "cdr3_fw_aligned": 4.783290386199951,
31
+ "num_residues": 130,
32
+ "num_cdr_residues": 32
33
+ },
34
+ "heavy_chain_atom_counts": {
35
+ "num_pred_atoms": 600,
36
+ "num_gt_atoms": 520,
37
+ "num_aligned_atoms": 520
38
+ }
39
+ }
8s61_B__A_sample_3_rmsd.json ADDED
@@ -0,0 +1,39 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8s61_B__A_sample_3",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 3.493978261947632,
7
+ "cdr": 6.1100568771362305,
8
+ "framework": 1.3157528638839722,
9
+ "cdr_fw_aligned": 7.430407524108887
10
+ },
11
+ "num_pred_atoms": 935,
12
+ "num_gt_atoms": 935,
13
+ "num_aligned_atoms": 935,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 1.0,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": true
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "B",
21
+ "total": 3.493978261947632,
22
+ "cdr": 6.1100568771362305,
23
+ "framework": 1.3157528638839722,
24
+ "cdr_fw_aligned": 7.430407524108887,
25
+ "cdr1": 3.481923818588257,
26
+ "cdr2": 3.0586133003234863,
27
+ "cdr3": 4.950342178344727,
28
+ "cdr1_fw_aligned": 7.2724738121032715,
29
+ "cdr2_fw_aligned": 4.508426189422607,
30
+ "cdr3_fw_aligned": 8.375232696533203,
31
+ "num_residues": 122,
32
+ "num_cdr_residues": 27
33
+ },
34
+ "heavy_chain_atom_counts": {
35
+ "num_pred_atoms": 935,
36
+ "num_gt_atoms": 935,
37
+ "num_aligned_atoms": 935
38
+ }
39
+ }
8scx_H_L_C_sample_3_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8scx_H_L_C_sample_3",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 0.6359871029853821,
7
+ "cdr": 0.5853284448385239,
8
+ "framework": 0.6183636486530304,
9
+ "cdr_fw_aligned": 0.7676933109760284
10
+ },
11
+ "num_pred_atoms": 1904,
12
+ "num_gt_atoms": 912,
13
+ "num_aligned_atoms": 912,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.4789915966386555,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 0.7970724701881409,
22
+ "cdr": 0.7177238464355469,
23
+ "framework": 0.761688768863678,
24
+ "cdr_fw_aligned": 1.0424060821533203,
25
+ "cdr1": 0.2376830279827118,
26
+ "cdr2": 0.22886772453784943,
27
+ "cdr3": 0.5111888647079468,
28
+ "cdr1_fw_aligned": 0.5827766060829163,
29
+ "cdr2_fw_aligned": 1.6360180377960205,
30
+ "cdr3_fw_aligned": 0.8856131434440613,
31
+ "num_residues": 117,
32
+ "num_cdr_residues": 21
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 0.4749017357826233,
37
+ "cdr": 0.45293304324150085,
38
+ "framework": 0.4750385284423828,
39
+ "cdr_fw_aligned": 0.4929805397987366,
40
+ "cdr1": 0.5196260213851929,
41
+ "cdr2": 0.32706037163734436,
42
+ "cdr3": 0.24193701148033142,
43
+ "cdr1_fw_aligned": 0.5946000218391418,
44
+ "cdr2_fw_aligned": 0.38371559977531433,
45
+ "cdr3_fw_aligned": 0.3651590645313263,
46
+ "num_residues": 111,
47
+ "num_cdr_residues": 31
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 952,
51
+ "num_gt_atoms": 468,
52
+ "num_aligned_atoms": 468
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 952,
56
+ "num_gt_atoms": 444,
57
+ "num_aligned_atoms": 444
58
+ }
59
+ }
8sdg_G_I_C_sample_0_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8sdg_G_I_C_sample_0",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 3.391049861907959,
7
+ "cdr": 3.2015328407287598,
8
+ "framework": 2.9619115591049194,
9
+ "cdr_fw_aligned": 5.950875759124756
10
+ },
11
+ "num_pred_atoms": 3342,
12
+ "num_gt_atoms": 3268,
13
+ "num_aligned_atoms": 3268,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9778575703171754,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "G",
21
+ "total": 3.589370012283325,
22
+ "cdr": 5.155754566192627,
23
+ "framework": 3.074390172958374,
24
+ "cdr_fw_aligned": 6.241008758544922,
25
+ "cdr1": 0.8368507027626038,
26
+ "cdr2": 2.691628932952881,
27
+ "cdr3": 5.415684700012207,
28
+ "cdr1_fw_aligned": 3.886596202850342,
29
+ "cdr2_fw_aligned": 5.756469249725342,
30
+ "cdr3_fw_aligned": 7.262787342071533,
31
+ "num_residues": 219,
32
+ "num_cdr_residues": 28
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "I",
36
+ "total": 3.1927297115325928,
37
+ "cdr": 1.2473111152648926,
38
+ "framework": 2.849432945251465,
39
+ "cdr_fw_aligned": 5.66074275970459,
40
+ "cdr1": 1.072827696800232,
41
+ "cdr2": 0.9125896096229553,
42
+ "cdr3": 1.2523119449615479,
43
+ "cdr1_fw_aligned": 5.66288423538208,
44
+ "cdr2_fw_aligned": 4.569628715515137,
45
+ "cdr3_fw_aligned": 6.198172092437744,
46
+ "num_residues": 213,
47
+ "num_cdr_residues": 29
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1688,
51
+ "num_gt_atoms": 1635,
52
+ "num_aligned_atoms": 1635
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1654,
56
+ "num_gt_atoms": 1633,
57
+ "num_aligned_atoms": 1633
58
+ }
59
+ }
8sdg_G_I_C_sample_0_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8sdg_G_I_C_sample_0",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 3.1154218912124634,
7
+ "cdr": 2.203614503145218,
8
+ "framework": 2.823727011680603,
9
+ "cdr_fw_aligned": 5.144075155258179
10
+ },
11
+ "num_pred_atoms": 1764,
12
+ "num_gt_atoms": 1728,
13
+ "num_aligned_atoms": 1728,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9795918367346939,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "G",
21
+ "total": 3.1983325481414795,
22
+ "cdr": 3.6338984966278076,
23
+ "framework": 2.9528157711029053,
24
+ "cdr_fw_aligned": 4.847662925720215,
25
+ "cdr1": 0.3971380889415741,
26
+ "cdr2": 1.8211489915847778,
27
+ "cdr3": 2.951028823852539,
28
+ "cdr1_fw_aligned": 3.9579055309295654,
29
+ "cdr2_fw_aligned": 4.677196502685547,
30
+ "cdr3_fw_aligned": 5.3588948249816895,
31
+ "num_residues": 219,
32
+ "num_cdr_residues": 28
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "I",
36
+ "total": 3.0325112342834473,
37
+ "cdr": 0.7733305096626282,
38
+ "framework": 2.694638252258301,
39
+ "cdr_fw_aligned": 5.440487384796143,
40
+ "cdr1": 0.3479561507701874,
41
+ "cdr2": 0.3051106333732605,
42
+ "cdr3": 0.949453592300415,
43
+ "cdr1_fw_aligned": 5.378861904144287,
44
+ "cdr2_fw_aligned": 4.089667320251465,
45
+ "cdr3_fw_aligned": 6.201436519622803,
46
+ "num_residues": 213,
47
+ "num_cdr_residues": 29
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 904,
51
+ "num_gt_atoms": 876,
52
+ "num_aligned_atoms": 876
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 860,
56
+ "num_gt_atoms": 852,
57
+ "num_aligned_atoms": 852
58
+ }
59
+ }
8sdg_G_I_C_sample_2_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8sdg_G_I_C_sample_2",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 2.5782272815704346,
7
+ "cdr": 3.3618098497390747,
8
+ "framework": 2.0612732768058777,
9
+ "cdr_fw_aligned": 5.048677921295166
10
+ },
11
+ "num_pred_atoms": 3342,
12
+ "num_gt_atoms": 3268,
13
+ "num_aligned_atoms": 3268,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9778575703171754,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "G",
21
+ "total": 2.5589523315429688,
22
+ "cdr": 4.666240692138672,
23
+ "framework": 1.917249321937561,
24
+ "cdr_fw_aligned": 5.2220587730407715,
25
+ "cdr1": 0.9421606659889221,
26
+ "cdr2": 0.9938601851463318,
27
+ "cdr3": 5.9356584548950195,
28
+ "cdr1_fw_aligned": 2.388230323791504,
29
+ "cdr2_fw_aligned": 2.332977533340454,
30
+ "cdr3_fw_aligned": 6.941522121429443,
31
+ "num_residues": 219,
32
+ "num_cdr_residues": 28
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "I",
36
+ "total": 2.5975022315979004,
37
+ "cdr": 2.0573790073394775,
38
+ "framework": 2.2052972316741943,
39
+ "cdr_fw_aligned": 4.8752970695495605,
40
+ "cdr1": 1.1020036935806274,
41
+ "cdr2": 0.9268302321434021,
42
+ "cdr3": 2.8089301586151123,
43
+ "cdr1_fw_aligned": 4.407391548156738,
44
+ "cdr2_fw_aligned": 3.6766140460968018,
45
+ "cdr3_fw_aligned": 5.81299352645874,
46
+ "num_residues": 213,
47
+ "num_cdr_residues": 29
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1688,
51
+ "num_gt_atoms": 1635,
52
+ "num_aligned_atoms": 1635
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1654,
56
+ "num_gt_atoms": 1633,
57
+ "num_aligned_atoms": 1633
58
+ }
59
+ }
8sgi_H_L_A_sample_2_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8sgi_H_L_A_sample_2",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.3937117159366608,
7
+ "cdr": 2.0871678590774536,
8
+ "framework": 0.9770266115665436,
9
+ "cdr_fw_aligned": 2.29611337184906
10
+ },
11
+ "num_pred_atoms": 3381,
12
+ "num_gt_atoms": 1757,
13
+ "num_aligned_atoms": 1757,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.5196687370600414,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 1.8682937622070312,
22
+ "cdr": 3.2230019569396973,
23
+ "framework": 1.0849159955978394,
24
+ "cdr_fw_aligned": 3.516212224960327,
25
+ "cdr1": 0.7828419208526611,
26
+ "cdr2": 0.9278799891471863,
27
+ "cdr3": 4.03574275970459,
28
+ "cdr1_fw_aligned": 0.8693944215774536,
29
+ "cdr2_fw_aligned": 1.1390312910079956,
30
+ "cdr3_fw_aligned": 4.894917964935303,
31
+ "num_residues": 121,
32
+ "num_cdr_residues": 25
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 0.9191296696662903,
37
+ "cdr": 0.95133376121521,
38
+ "framework": 0.8691372275352478,
39
+ "cdr_fw_aligned": 1.076014518737793,
40
+ "cdr1": 0.6391841769218445,
41
+ "cdr2": 1.0736093521118164,
42
+ "cdr3": 0.8017449975013733,
43
+ "cdr1_fw_aligned": 0.8695243000984192,
44
+ "cdr2_fw_aligned": 1.1749502420425415,
45
+ "cdr3_fw_aligned": 1.2220574617385864,
46
+ "num_residues": 110,
47
+ "num_cdr_residues": 30
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1853,
51
+ "num_gt_atoms": 941,
52
+ "num_aligned_atoms": 941
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1528,
56
+ "num_gt_atoms": 816,
57
+ "num_aligned_atoms": 816
58
+ }
59
+ }
8sgi_H_L_A_sample_3_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8sgi_H_L_A_sample_3",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.2155174612998962,
7
+ "cdr": 1.4225433468818665,
8
+ "framework": 1.0803619027137756,
9
+ "cdr_fw_aligned": 1.6613713204860687
10
+ },
11
+ "num_pred_atoms": 3381,
12
+ "num_gt_atoms": 1757,
13
+ "num_aligned_atoms": 1757,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.5196687370600414,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 1.5242469310760498,
22
+ "cdr": 1.9681874513626099,
23
+ "framework": 1.260816216468811,
24
+ "cdr_fw_aligned": 2.3596959114074707,
25
+ "cdr1": 0.7797045111656189,
26
+ "cdr2": 0.9430989027023315,
27
+ "cdr3": 2.444286584854126,
28
+ "cdr1_fw_aligned": 0.8603423237800598,
29
+ "cdr2_fw_aligned": 1.282595157623291,
30
+ "cdr3_fw_aligned": 3.176252841949463,
31
+ "num_residues": 121,
32
+ "num_cdr_residues": 25
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 0.9067879915237427,
37
+ "cdr": 0.876899242401123,
38
+ "framework": 0.8999075889587402,
39
+ "cdr_fw_aligned": 0.9630467295646667,
40
+ "cdr1": 0.623694121837616,
41
+ "cdr2": 1.2274352312088013,
42
+ "cdr3": 0.6622582077980042,
43
+ "cdr1_fw_aligned": 0.735897421836853,
44
+ "cdr2_fw_aligned": 1.314619779586792,
45
+ "cdr3_fw_aligned": 0.9415721893310547,
46
+ "num_residues": 110,
47
+ "num_cdr_residues": 30
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1853,
51
+ "num_gt_atoms": 941,
52
+ "num_aligned_atoms": 941
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1528,
56
+ "num_gt_atoms": 816,
57
+ "num_aligned_atoms": 816
58
+ }
59
+ }
8sgj_H_L_A_sample_1_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8sgj_H_L_A_sample_1",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.3908748924732208,
7
+ "cdr": 2.0198186933994293,
8
+ "framework": 0.9510722458362579,
9
+ "cdr_fw_aligned": 2.31178280711174
10
+ },
11
+ "num_pred_atoms": 3381,
12
+ "num_gt_atoms": 1757,
13
+ "num_aligned_atoms": 1757,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.5196687370600414,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 1.8908311128616333,
22
+ "cdr": 3.1450581550598145,
23
+ "framework": 1.0349078178405762,
24
+ "cdr_fw_aligned": 3.6484220027923584,
25
+ "cdr1": 0.9520904421806335,
26
+ "cdr2": 1.1242475509643555,
27
+ "cdr3": 3.880460262298584,
28
+ "cdr1_fw_aligned": 1.1035504341125488,
29
+ "cdr2_fw_aligned": 1.2788487672805786,
30
+ "cdr3_fw_aligned": 5.045543193817139,
31
+ "num_residues": 121,
32
+ "num_cdr_residues": 25
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 0.8909186720848083,
37
+ "cdr": 0.8945792317390442,
38
+ "framework": 0.8672366738319397,
39
+ "cdr_fw_aligned": 0.9751436114311218,
40
+ "cdr1": 0.7575076818466187,
41
+ "cdr2": 1.0449033975601196,
42
+ "cdr3": 0.6649149656295776,
43
+ "cdr1_fw_aligned": 0.9751570224761963,
44
+ "cdr2_fw_aligned": 1.1767082214355469,
45
+ "cdr3_fw_aligned": 0.8260945677757263,
46
+ "num_residues": 110,
47
+ "num_cdr_residues": 30
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1853,
51
+ "num_gt_atoms": 941,
52
+ "num_aligned_atoms": 941
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1528,
56
+ "num_gt_atoms": 816,
57
+ "num_aligned_atoms": 816
58
+ }
59
+ }
8sgj_H_L_A_sample_4_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8sgj_H_L_A_sample_4",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 0.9155635237693787,
7
+ "cdr": 1.2804122567176819,
8
+ "framework": 0.6595687568187714,
9
+ "cdr_fw_aligned": 1.5169425904750824
10
+ },
11
+ "num_pred_atoms": 1804,
12
+ "num_gt_atoms": 924,
13
+ "num_aligned_atoms": 924,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.5121951219512195,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 1.133723258972168,
22
+ "cdr": 1.9260046482086182,
23
+ "framework": 0.6754956841468811,
24
+ "cdr_fw_aligned": 2.1339707374572754,
25
+ "cdr1": 0.27872389554977417,
26
+ "cdr2": 0.2706938087940216,
27
+ "cdr3": 2.535088539123535,
28
+ "cdr1_fw_aligned": 0.6477376222610474,
29
+ "cdr2_fw_aligned": 0.5901164412498474,
30
+ "cdr3_fw_aligned": 3.0113589763641357,
31
+ "num_residues": 121,
32
+ "num_cdr_residues": 25
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 0.6974037885665894,
37
+ "cdr": 0.6348198652267456,
38
+ "framework": 0.6436418294906616,
39
+ "cdr_fw_aligned": 0.8999144434928894,
40
+ "cdr1": 0.5131610035896301,
41
+ "cdr2": 0.40393054485321045,
42
+ "cdr3": 0.5970391035079956,
43
+ "cdr1_fw_aligned": 0.9008060097694397,
44
+ "cdr2_fw_aligned": 0.7140827178955078,
45
+ "cdr3_fw_aligned": 1.0200986862182617,
46
+ "num_residues": 110,
47
+ "num_cdr_residues": 30
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 996,
51
+ "num_gt_atoms": 484,
52
+ "num_aligned_atoms": 484
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 808,
56
+ "num_gt_atoms": 440,
57
+ "num_aligned_atoms": 440
58
+ }
59
+ }
8slb_H_L_A_sample_1_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8slb_H_L_A_sample_1",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 2.1384326219558716,
7
+ "cdr": 1.8101591765880585,
8
+ "framework": 1.7954962253570557,
9
+ "cdr_fw_aligned": 3.7751264572143555
10
+ },
11
+ "num_pred_atoms": 1820,
12
+ "num_gt_atoms": 1744,
13
+ "num_aligned_atoms": 1744,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9582417582417583,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 2.4376683235168457,
22
+ "cdr": 3.313765048980713,
23
+ "framework": 1.8674499988555908,
24
+ "cdr_fw_aligned": 4.726424694061279,
25
+ "cdr1": 0.2265944927930832,
26
+ "cdr2": 0.1982685625553131,
27
+ "cdr3": 3.330418109893799,
28
+ "cdr1_fw_aligned": 1.8938785791397095,
29
+ "cdr2_fw_aligned": 2.0935921669006348,
30
+ "cdr3_fw_aligned": 5.806901931762695,
31
+ "num_residues": 222,
32
+ "num_cdr_residues": 34
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 1.8391969203948975,
37
+ "cdr": 0.30655330419540405,
38
+ "framework": 1.7235424518585205,
39
+ "cdr_fw_aligned": 2.8238282203674316,
40
+ "cdr1": 0.21880421042442322,
41
+ "cdr2": 0.17695775628089905,
42
+ "cdr3": 0.17032866179943085,
43
+ "cdr1_fw_aligned": 3.1432440280914307,
44
+ "cdr2_fw_aligned": 2.1557066440582275,
45
+ "cdr3_fw_aligned": 2.869166135787964,
46
+ "num_residues": 214,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 960,
51
+ "num_gt_atoms": 888,
52
+ "num_aligned_atoms": 888
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 860,
56
+ "num_gt_atoms": 856,
57
+ "num_aligned_atoms": 856
58
+ }
59
+ }
8so3_Y_Z_X_sample_0_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8so3_Y_Z_X_sample_0",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 9.411250114440918,
7
+ "cdr": 1.8176003694534302,
8
+ "framework": 8.993618965148926,
9
+ "cdr_fw_aligned": 13.12628984451294
10
+ },
11
+ "num_pred_atoms": 3739,
12
+ "num_gt_atoms": 3143,
13
+ "num_aligned_atoms": 3143,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.8405990906659535,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "Y",
21
+ "total": 8.73994255065918,
22
+ "cdr": 2.1790549755096436,
23
+ "framework": 8.432414054870605,
24
+ "cdr_fw_aligned": 12.577653884887695,
25
+ "cdr1": 1.0902806520462036,
26
+ "cdr2": 0.934352457523346,
27
+ "cdr3": 2.4785938262939453,
28
+ "cdr1_fw_aligned": 12.527595520019531,
29
+ "cdr2_fw_aligned": 9.834970474243164,
30
+ "cdr3_fw_aligned": 13.615581512451172,
31
+ "num_residues": 213,
32
+ "num_cdr_residues": 23
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "Z",
36
+ "total": 10.082557678222656,
37
+ "cdr": 1.4561457633972168,
38
+ "framework": 9.554823875427246,
39
+ "cdr_fw_aligned": 13.674925804138184,
40
+ "cdr1": 1.5910981893539429,
41
+ "cdr2": 0.9964533448219299,
42
+ "cdr3": 1.0053209066390991,
43
+ "cdr1_fw_aligned": 14.053091049194336,
44
+ "cdr2_fw_aligned": 10.247925758361816,
45
+ "cdr3_fw_aligned": 14.923831939697266,
46
+ "num_residues": 216,
47
+ "num_cdr_residues": 31
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1919,
51
+ "num_gt_atoms": 1565,
52
+ "num_aligned_atoms": 1565
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1820,
56
+ "num_gt_atoms": 1578,
57
+ "num_aligned_atoms": 1578
58
+ }
59
+ }
8so3_Y_Z_X_sample_2_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8so3_Y_Z_X_sample_2",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 9.312473058700562,
7
+ "cdr": 1.0584943890571594,
8
+ "framework": 8.782029628753662,
9
+ "cdr_fw_aligned": 13.128479242324829
10
+ },
11
+ "num_pred_atoms": 1960,
12
+ "num_gt_atoms": 1715,
13
+ "num_aligned_atoms": 1715,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.875,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "Y",
21
+ "total": 6.1609368324279785,
22
+ "cdr": 1.1963200569152832,
23
+ "framework": 6.1471967697143555,
24
+ "cdr_fw_aligned": 7.0232625007629395,
25
+ "cdr1": 0.38580405712127686,
26
+ "cdr2": 0.4051699638366699,
27
+ "cdr3": 0.9550945162773132,
28
+ "cdr1_fw_aligned": 5.65608024597168,
29
+ "cdr2_fw_aligned": 5.117334842681885,
30
+ "cdr3_fw_aligned": 8.680105209350586,
31
+ "num_residues": 213,
32
+ "num_cdr_residues": 23
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "Z",
36
+ "total": 12.464009284973145,
37
+ "cdr": 0.9206687211990356,
38
+ "framework": 11.416862487792969,
39
+ "cdr_fw_aligned": 19.23369598388672,
40
+ "cdr1": 0.9096711874008179,
41
+ "cdr2": 0.4060367941856384,
42
+ "cdr3": 0.47735872864723206,
43
+ "cdr1_fw_aligned": 21.57547950744629,
44
+ "cdr2_fw_aligned": 10.742301940917969,
45
+ "cdr3_fw_aligned": 20.21468734741211,
46
+ "num_residues": 216,
47
+ "num_cdr_residues": 31
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1008,
51
+ "num_gt_atoms": 852,
52
+ "num_aligned_atoms": 852
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 952,
56
+ "num_gt_atoms": 863,
57
+ "num_aligned_atoms": 863
58
+ }
59
+ }
8t03_C_D_A_sample_2_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8t03_C_D_A_sample_2",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 0.6086583435535431,
7
+ "cdr": 0.7208061814308167,
8
+ "framework": 0.5591529905796051,
9
+ "cdr_fw_aligned": 0.7679523229598999
10
+ },
11
+ "num_pred_atoms": 908,
12
+ "num_gt_atoms": 908,
13
+ "num_aligned_atoms": 908,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 1.0,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": true
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "C",
21
+ "total": 0.6198799014091492,
22
+ "cdr": 0.8225914835929871,
23
+ "framework": 0.5377649068832397,
24
+ "cdr_fw_aligned": 0.8841736316680908,
25
+ "cdr1": 0.47761040925979614,
26
+ "cdr2": 0.18623247742652893,
27
+ "cdr3": 0.6716983914375305,
28
+ "cdr1_fw_aligned": 0.7793951630592346,
29
+ "cdr2_fw_aligned": 1.0520423650741577,
30
+ "cdr3_fw_aligned": 0.8809821605682373,
31
+ "num_residues": 120,
32
+ "num_cdr_residues": 24
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "D",
36
+ "total": 0.597436785697937,
37
+ "cdr": 0.6190208792686462,
38
+ "framework": 0.5805410742759705,
39
+ "cdr_fw_aligned": 0.651731014251709,
40
+ "cdr1": 0.30795401334762573,
41
+ "cdr2": 0.18249943852424622,
42
+ "cdr3": 0.9019930958747864,
43
+ "cdr1_fw_aligned": 0.38994836807250977,
44
+ "cdr2_fw_aligned": 0.32729294896125793,
45
+ "cdr3_fw_aligned": 1.002536654472351,
46
+ "num_residues": 107,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 480,
51
+ "num_gt_atoms": 480,
52
+ "num_aligned_atoms": 480
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 428,
56
+ "num_gt_atoms": 428,
57
+ "num_aligned_atoms": 428
58
+ }
59
+ }
8t1g_G_I_CD_sample_4_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8t1g_G_I_CD_sample_4",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 2.1538040041923523,
7
+ "cdr": 2.491687536239624,
8
+ "framework": 1.811652421951294,
9
+ "cdr_fw_aligned": 3.9244152307510376
10
+ },
11
+ "num_pred_atoms": 3422,
12
+ "num_gt_atoms": 3384,
13
+ "num_aligned_atoms": 3384,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.988895382817066,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "G",
21
+ "total": 2.527129888534546,
22
+ "cdr": 3.964242935180664,
23
+ "framework": 1.9796127080917358,
24
+ "cdr_fw_aligned": 4.80750036239624,
25
+ "cdr1": 0.6497262716293335,
26
+ "cdr2": 2.2428410053253174,
27
+ "cdr3": 4.50039005279541,
28
+ "cdr1_fw_aligned": 2.75429105758667,
29
+ "cdr2_fw_aligned": 3.095452308654785,
30
+ "cdr3_fw_aligned": 5.554251194000244,
31
+ "num_residues": 229,
32
+ "num_cdr_residues": 31
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "I",
36
+ "total": 1.7804781198501587,
37
+ "cdr": 1.019132137298584,
38
+ "framework": 1.643692135810852,
39
+ "cdr_fw_aligned": 3.041330099105835,
40
+ "cdr1": 1.0877357721328735,
41
+ "cdr2": 0.8962236046791077,
42
+ "cdr3": 0.7854589223861694,
43
+ "cdr1_fw_aligned": 3.524060010910034,
44
+ "cdr2_fw_aligned": 2.18772029876709,
45
+ "cdr3_fw_aligned": 2.8034911155700684,
46
+ "num_residues": 217,
47
+ "num_cdr_residues": 33
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1725,
51
+ "num_gt_atoms": 1702,
52
+ "num_aligned_atoms": 1702
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1697,
56
+ "num_gt_atoms": 1682,
57
+ "num_aligned_atoms": 1682
58
+ }
59
+ }
8t9b_C_G_L_sample_4_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8t9b_C_G_L_sample_4",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 3.705940365791321,
7
+ "cdr": 4.970059394836426,
8
+ "framework": 2.8754488229751587,
9
+ "cdr_fw_aligned": 7.403692245483398
10
+ },
11
+ "num_pred_atoms": 3419,
12
+ "num_gt_atoms": 3253,
13
+ "num_aligned_atoms": 3253,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9514477917519742,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "C",
21
+ "total": 4.085190296173096,
22
+ "cdr": 5.647956371307373,
23
+ "framework": 2.873121976852417,
24
+ "cdr_fw_aligned": 8.878442764282227,
25
+ "cdr1": 1.0695710182189941,
26
+ "cdr2": 1.8623590469360352,
27
+ "cdr3": 6.190860748291016,
28
+ "cdr1_fw_aligned": 4.102222442626953,
29
+ "cdr2_fw_aligned": 3.8817028999328613,
30
+ "cdr3_fw_aligned": 10.734360694885254,
31
+ "num_residues": 230,
32
+ "num_cdr_residues": 33
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "G",
36
+ "total": 3.326690435409546,
37
+ "cdr": 4.2921624183654785,
38
+ "framework": 2.8777756690979004,
39
+ "cdr_fw_aligned": 5.92894172668457,
40
+ "cdr1": 2.8786206245422363,
41
+ "cdr2": 2.8598506450653076,
42
+ "cdr3": 3.6492514610290527,
43
+ "cdr1_fw_aligned": 6.0524468421936035,
44
+ "cdr2_fw_aligned": 4.423046112060547,
45
+ "cdr3_fw_aligned": 6.476054668426514,
46
+ "num_residues": 210,
47
+ "num_cdr_residues": 30
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1785,
51
+ "num_gt_atoms": 1707,
52
+ "num_aligned_atoms": 1707
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1634,
56
+ "num_gt_atoms": 1546,
57
+ "num_aligned_atoms": 1546
58
+ }
59
+ }
8tbb_H_L_D_sample_3_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tbb_H_L_D_sample_3",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.0349916517734528,
7
+ "cdr": 1.157386228442192,
8
+ "framework": 0.8647035658359528,
9
+ "cdr_fw_aligned": 1.8840341567993164
10
+ },
11
+ "num_pred_atoms": 1760,
12
+ "num_gt_atoms": 1732,
13
+ "num_aligned_atoms": 1732,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9840909090909091,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 1.1463936567306519,
22
+ "cdr": 2.014733076095581,
23
+ "framework": 0.8463013768196106,
24
+ "cdr_fw_aligned": 2.476001501083374,
25
+ "cdr1": 0.2822789251804352,
26
+ "cdr2": 0.23812821507453918,
27
+ "cdr3": 2.498598337173462,
28
+ "cdr1_fw_aligned": 1.6001559495925903,
29
+ "cdr2_fw_aligned": 1.2248951196670532,
30
+ "cdr3_fw_aligned": 3.146425247192383,
31
+ "num_residues": 219,
32
+ "num_cdr_residues": 27
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 0.9235896468162537,
37
+ "cdr": 0.3000393807888031,
38
+ "framework": 0.8831057548522949,
39
+ "cdr_fw_aligned": 1.2920668125152588,
40
+ "cdr1": 0.2334648221731186,
41
+ "cdr2": 0.23023729026317596,
42
+ "cdr3": 0.2329847514629364,
43
+ "cdr1_fw_aligned": 1.5408804416656494,
44
+ "cdr2_fw_aligned": 0.7124176025390625,
45
+ "cdr3_fw_aligned": 1.3082904815673828,
46
+ "num_residues": 214,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 904,
51
+ "num_gt_atoms": 876,
52
+ "num_aligned_atoms": 876
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 856,
56
+ "num_gt_atoms": 856,
57
+ "num_aligned_atoms": 856
58
+ }
59
+ }
8tco_E_D_AB_sample_4_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tco_E_D_AB_sample_4",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.4185582995414734,
7
+ "cdr": 2.0946364998817444,
8
+ "framework": 0.7867283225059509,
9
+ "cdr_fw_aligned": 2.7133042216300964
10
+ },
11
+ "num_pred_atoms": 1764,
12
+ "num_gt_atoms": 928,
13
+ "num_aligned_atoms": 928,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.5260770975056689,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "E",
21
+ "total": 2.0570578575134277,
22
+ "cdr": 3.1454477310180664,
23
+ "framework": 0.965692937374115,
24
+ "cdr_fw_aligned": 4.256637096405029,
25
+ "cdr1": 0.4533373713493347,
26
+ "cdr2": 0.37769943475723267,
27
+ "cdr3": 2.7637460231781006,
28
+ "cdr1_fw_aligned": 0.5168195366859436,
29
+ "cdr2_fw_aligned": 0.7808172702789307,
30
+ "cdr3_fw_aligned": 5.7004547119140625,
31
+ "num_residues": 124,
32
+ "num_cdr_residues": 29
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "D",
36
+ "total": 0.780058741569519,
37
+ "cdr": 1.0438252687454224,
38
+ "framework": 0.6077637076377869,
39
+ "cdr_fw_aligned": 1.1699713468551636,
40
+ "cdr1": 0.25794461369514465,
41
+ "cdr2": 1.2874454259872437,
42
+ "cdr3": 0.9860117435455322,
43
+ "cdr1_fw_aligned": 0.5211367011070251,
44
+ "cdr2_fw_aligned": 1.501032829284668,
45
+ "cdr3_fw_aligned": 1.3796284198760986,
46
+ "num_residues": 108,
47
+ "num_cdr_residues": 29
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 904,
51
+ "num_gt_atoms": 496,
52
+ "num_aligned_atoms": 496
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 860,
56
+ "num_gt_atoms": 432,
57
+ "num_aligned_atoms": 432
58
+ }
59
+ }
8tco_F_G_C_sample_3_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tco_F_G_C_sample_3",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.9639196395874023,
7
+ "cdr": 3.0301012992858887,
8
+ "framework": 0.7103419005870819,
9
+ "cdr_fw_aligned": 3.816399782896042
10
+ },
11
+ "num_pred_atoms": 1852,
12
+ "num_gt_atoms": 936,
13
+ "num_aligned_atoms": 936,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.5053995680345572,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "F",
21
+ "total": 3.30682373046875,
22
+ "cdr": 5.395289897918701,
23
+ "framework": 0.8427489995956421,
24
+ "cdr_fw_aligned": 6.864896297454834,
25
+ "cdr1": 0.5879516005516052,
26
+ "cdr2": 0.47185736894607544,
27
+ "cdr3": 4.554474353790283,
28
+ "cdr1_fw_aligned": 0.7908387780189514,
29
+ "cdr2_fw_aligned": 8.177292823791504,
30
+ "cdr3_fw_aligned": 7.617393493652344,
31
+ "num_residues": 128,
32
+ "num_cdr_residues": 32
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "G",
36
+ "total": 0.6210155487060547,
37
+ "cdr": 0.6649127006530762,
38
+ "framework": 0.5779348015785217,
39
+ "cdr_fw_aligned": 0.7679032683372498,
40
+ "cdr1": 0.6464051008224487,
41
+ "cdr2": 0.8156848549842834,
42
+ "cdr3": 0.3283660411834717,
43
+ "cdr1_fw_aligned": 0.7759985327720642,
44
+ "cdr2_fw_aligned": 0.8937731981277466,
45
+ "cdr3_fw_aligned": 0.6553880572319031,
46
+ "num_residues": 106,
47
+ "num_cdr_residues": 28
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 916,
51
+ "num_gt_atoms": 512,
52
+ "num_aligned_atoms": 512
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 936,
56
+ "num_gt_atoms": 424,
57
+ "num_aligned_atoms": 424
58
+ }
59
+ }
8tg9_H_L_A_sample_0_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tg9_H_L_A_sample_0",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 3.6898523569107056,
7
+ "cdr": 1.4267390966415405,
8
+ "framework": 3.3849905729293823,
9
+ "cdr_fw_aligned": 6.144888162612915
10
+ },
11
+ "num_pred_atoms": 1768,
12
+ "num_gt_atoms": 1708,
13
+ "num_aligned_atoms": 1708,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9660633484162896,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 4.113626003265381,
22
+ "cdr": 2.0684142112731934,
23
+ "framework": 3.6624746322631836,
24
+ "cdr_fw_aligned": 7.307314872741699,
25
+ "cdr1": 0.35409024357795715,
26
+ "cdr2": 0.5702460408210754,
27
+ "cdr3": 1.7193586826324463,
28
+ "cdr1_fw_aligned": 7.219398498535156,
29
+ "cdr2_fw_aligned": 6.851060390472412,
30
+ "cdr3_fw_aligned": 7.521763801574707,
31
+ "num_residues": 214,
32
+ "num_cdr_residues": 28
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 3.2660787105560303,
37
+ "cdr": 0.7850639820098877,
38
+ "framework": 3.107506513595581,
39
+ "cdr_fw_aligned": 4.982461452484131,
40
+ "cdr1": 0.706457793712616,
41
+ "cdr2": 0.8819715976715088,
42
+ "cdr3": 0.23426489531993866,
43
+ "cdr1_fw_aligned": 5.36403226852417,
44
+ "cdr2_fw_aligned": 5.212846755981445,
45
+ "cdr3_fw_aligned": 4.164258003234863,
46
+ "num_residues": 213,
47
+ "num_cdr_residues": 26
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 916,
51
+ "num_gt_atoms": 856,
52
+ "num_aligned_atoms": 856
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 852,
56
+ "num_gt_atoms": 852,
57
+ "num_aligned_atoms": 852
58
+ }
59
+ }
8tkc_G_H_AB_sample_3_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tkc_G_H_AB_sample_3",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.791192203760147,
7
+ "cdr": 2.150058925151825,
8
+ "framework": 0.4603867381811142,
9
+ "cdr_fw_aligned": 3.922040641307831
10
+ },
11
+ "num_pred_atoms": 1816,
12
+ "num_gt_atoms": 944,
13
+ "num_aligned_atoms": 944,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.5198237885462555,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "G",
21
+ "total": 3.047332525253296,
22
+ "cdr": 3.653514862060547,
23
+ "framework": 0.4819166362285614,
24
+ "cdr_fw_aligned": 7.060271739959717,
25
+ "cdr1": 0.4837188422679901,
26
+ "cdr2": 0.22048884630203247,
27
+ "cdr3": 3.585101842880249,
28
+ "cdr1_fw_aligned": 0.7013129591941833,
29
+ "cdr2_fw_aligned": 0.7039057612419128,
30
+ "cdr3_fw_aligned": 9.285116195678711,
31
+ "num_residues": 129,
32
+ "num_cdr_residues": 33
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "H",
36
+ "total": 0.5350518822669983,
37
+ "cdr": 0.646602988243103,
38
+ "framework": 0.438856840133667,
39
+ "cdr_fw_aligned": 0.7838095426559448,
40
+ "cdr1": 0.6495914459228516,
41
+ "cdr2": 0.37601909041404724,
42
+ "cdr3": 0.36809974908828735,
43
+ "cdr1_fw_aligned": 0.77887362241745,
44
+ "cdr2_fw_aligned": 0.6238592863082886,
45
+ "cdr3_fw_aligned": 0.8938336372375488,
46
+ "num_residues": 107,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 960,
51
+ "num_gt_atoms": 516,
52
+ "num_aligned_atoms": 516
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 856,
56
+ "num_gt_atoms": 428,
57
+ "num_aligned_atoms": 428
58
+ }
59
+ }
8tl5_G_H_AB_sample_0_rmsd.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tl5_G_H_AB_sample_0",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.4748658537864685,
7
+ "cdr": 2.1040388345718384,
8
+ "framework": 1.0821973085403442,
9
+ "cdr_fw_aligned": 2.3647170662879944
10
+ },
11
+ "num_pred_atoms": 3392,
12
+ "num_gt_atoms": 1757,
13
+ "num_aligned_atoms": 1757,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.5179834905660378,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "G",
21
+ "total": 1.9040225744247437,
22
+ "cdr": 3.1964948177337646,
23
+ "framework": 1.1534258127212524,
24
+ "cdr_fw_aligned": 3.5034947395324707,
25
+ "cdr1": 1.1348391771316528,
26
+ "cdr2": 0.3756358325481415,
27
+ "cdr3": 3.6268417835235596,
28
+ "cdr1_fw_aligned": 1.2260949611663818,
29
+ "cdr2_fw_aligned": 0.5796263217926025,
30
+ "cdr3_fw_aligned": 4.392370223999023,
31
+ "num_residues": 126,
32
+ "num_cdr_residues": 30
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "H",
36
+ "total": 1.0457091331481934,
37
+ "cdr": 1.011582851409912,
38
+ "framework": 1.010968804359436,
39
+ "cdr_fw_aligned": 1.225939393043518,
40
+ "cdr1": 1.2383055686950684,
41
+ "cdr2": 0.6128404140472412,
42
+ "cdr3": 0.8189463019371033,
43
+ "cdr1_fw_aligned": 1.4408679008483887,
44
+ "cdr2_fw_aligned": 0.6729954481124878,
45
+ "cdr3_fw_aligned": 1.235134482383728,
46
+ "num_residues": 107,
47
+ "num_cdr_residues": 28
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1749,
51
+ "num_gt_atoms": 934,
52
+ "num_aligned_atoms": 934
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 1643,
56
+ "num_gt_atoms": 823,
57
+ "num_aligned_atoms": 823
58
+ }
59
+ }
8tnn_H_G_C_sample_1_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tnn_H_G_C_sample_1",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 6.23717737197876,
7
+ "cdr": 0.7457317411899567,
8
+ "framework": 5.952179193496704,
9
+ "cdr_fw_aligned": 9.06247329711914
10
+ },
11
+ "num_pred_atoms": 1788,
12
+ "num_gt_atoms": 1656,
13
+ "num_aligned_atoms": 1656,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9261744966442953,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 6.464347839355469,
22
+ "cdr": 0.8450355529785156,
23
+ "framework": 6.224243640899658,
24
+ "cdr_fw_aligned": 8.981242179870605,
25
+ "cdr1": 0.2512657344341278,
26
+ "cdr2": 0.7709038853645325,
27
+ "cdr3": 0.9729074835777283,
28
+ "cdr1_fw_aligned": 11.144429206848145,
29
+ "cdr2_fw_aligned": 9.936381340026855,
30
+ "cdr3_fw_aligned": 5.760752201080322,
31
+ "num_residues": 210,
32
+ "num_cdr_residues": 25
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "G",
36
+ "total": 6.010006904602051,
37
+ "cdr": 0.6464279294013977,
38
+ "framework": 5.68011474609375,
39
+ "cdr_fw_aligned": 9.143704414367676,
40
+ "cdr1": 0.3158610761165619,
41
+ "cdr2": 0.2735147774219513,
42
+ "cdr3": 0.789032518863678,
43
+ "cdr1_fw_aligned": 11.029535293579102,
44
+ "cdr2_fw_aligned": 8.213098526000977,
45
+ "cdr3_fw_aligned": 7.047883033752441,
46
+ "num_residues": 204,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 936,
51
+ "num_gt_atoms": 840,
52
+ "num_aligned_atoms": 840
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 852,
56
+ "num_gt_atoms": 816,
57
+ "num_aligned_atoms": 816
58
+ }
59
+ }
8tnn_H_G_C_sample_4_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tnn_H_G_C_sample_4",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 6.400634527206421,
7
+ "cdr": 0.8268263339996338,
8
+ "framework": 6.111261606216431,
9
+ "cdr_fw_aligned": 9.270519733428955
10
+ },
11
+ "num_pred_atoms": 1788,
12
+ "num_gt_atoms": 1656,
13
+ "num_aligned_atoms": 1656,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9261744966442953,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 6.674983024597168,
22
+ "cdr": 1.130308985710144,
23
+ "framework": 6.452142238616943,
24
+ "cdr_fw_aligned": 9.05946159362793,
25
+ "cdr1": 0.3342108130455017,
26
+ "cdr2": 0.7482224702835083,
27
+ "cdr3": 1.3574944734573364,
28
+ "cdr1_fw_aligned": 11.335378646850586,
29
+ "cdr2_fw_aligned": 10.173296928405762,
30
+ "cdr3_fw_aligned": 5.472204208374023,
31
+ "num_residues": 210,
32
+ "num_cdr_residues": 25
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "G",
36
+ "total": 6.126286029815674,
37
+ "cdr": 0.5233436822891235,
38
+ "framework": 5.770380973815918,
39
+ "cdr_fw_aligned": 9.48157787322998,
40
+ "cdr1": 0.27006790041923523,
41
+ "cdr2": 0.2891813814640045,
42
+ "cdr3": 0.5868664979934692,
43
+ "cdr1_fw_aligned": 11.266730308532715,
44
+ "cdr2_fw_aligned": 8.055429458618164,
45
+ "cdr3_fw_aligned": 8.005171775817871,
46
+ "num_residues": 204,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 936,
51
+ "num_gt_atoms": 840,
52
+ "num_aligned_atoms": 840
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 852,
56
+ "num_gt_atoms": 816,
57
+ "num_aligned_atoms": 816
58
+ }
59
+ }
8too_B_A_I_sample_0_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8too_B_A_I_sample_0",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 0.8310584723949432,
7
+ "cdr": 0.8724919408559799,
8
+ "framework": 0.7619079351425171,
9
+ "cdr_fw_aligned": 1.2713529765605927
10
+ },
11
+ "num_pred_atoms": 1792,
12
+ "num_gt_atoms": 1724,
13
+ "num_aligned_atoms": 1724,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9620535714285714,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "B",
21
+ "total": 1.0689047574996948,
22
+ "cdr": 1.5085071325302124,
23
+ "framework": 0.9376081228256226,
24
+ "cdr_fw_aligned": 1.845321774482727,
25
+ "cdr1": 0.41915956139564514,
26
+ "cdr2": 0.3091268837451935,
27
+ "cdr3": 1.4341020584106445,
28
+ "cdr1_fw_aligned": 1.6394684314727783,
29
+ "cdr2_fw_aligned": 0.6703926920890808,
30
+ "cdr3_fw_aligned": 2.3396594524383545,
31
+ "num_residues": 220,
32
+ "num_cdr_residues": 24
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "A",
36
+ "total": 0.5932121872901917,
37
+ "cdr": 0.23647674918174744,
38
+ "framework": 0.5862077474594116,
39
+ "cdr_fw_aligned": 0.6973841786384583,
40
+ "cdr1": 0.161332368850708,
41
+ "cdr2": 0.13292771577835083,
42
+ "cdr3": 0.21073587238788605,
43
+ "cdr1_fw_aligned": 0.5385316014289856,
44
+ "cdr2_fw_aligned": 0.9826579093933105,
45
+ "cdr3_fw_aligned": 0.594573438167572,
46
+ "num_residues": 211,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 936,
51
+ "num_gt_atoms": 880,
52
+ "num_aligned_atoms": 880
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 856,
56
+ "num_gt_atoms": 844,
57
+ "num_aligned_atoms": 844
58
+ }
59
+ }
8tp7_D_F_A_sample_4_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tp7_D_F_A_sample_4",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.0657877326011658,
7
+ "cdr": 1.5798722803592682,
8
+ "framework": 0.4345691353082657,
9
+ "cdr_fw_aligned": 2.1747304797172546
10
+ },
11
+ "num_pred_atoms": 936,
12
+ "num_gt_atoms": 936,
13
+ "num_aligned_atoms": 936,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 1.0,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": true
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "D",
21
+ "total": 1.4896903038024902,
22
+ "cdr": 2.1625192165374756,
23
+ "framework": 0.5145954489707947,
24
+ "cdr_fw_aligned": 3.2431299686431885,
25
+ "cdr1": 0.8832001686096191,
26
+ "cdr2": 0.8863276243209839,
27
+ "cdr3": 2.324566602706909,
28
+ "cdr1_fw_aligned": 1.3314136266708374,
29
+ "cdr2_fw_aligned": 3.1834113597869873,
30
+ "cdr3_fw_aligned": 3.94423770904541,
31
+ "num_residues": 126,
32
+ "num_cdr_residues": 30
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "F",
36
+ "total": 0.6418851613998413,
37
+ "cdr": 0.9972253441810608,
38
+ "framework": 0.3545428216457367,
39
+ "cdr_fw_aligned": 1.1063309907913208,
40
+ "cdr1": 0.5056930184364319,
41
+ "cdr2": 0.2266857922077179,
42
+ "cdr3": 0.9725066423416138,
43
+ "cdr1_fw_aligned": 0.5616304278373718,
44
+ "cdr2_fw_aligned": 0.2982935905456543,
45
+ "cdr3_fw_aligned": 1.8139495849609375,
46
+ "num_residues": 108,
47
+ "num_cdr_residues": 31
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 504,
51
+ "num_gt_atoms": 504,
52
+ "num_aligned_atoms": 504
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 432,
56
+ "num_gt_atoms": 432,
57
+ "num_aligned_atoms": 432
58
+ }
59
+ }
8tq7_F_G_C_sample_2_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tq7_F_G_C_sample_2",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 0.8764466047286987,
7
+ "cdr": 0.5946570038795471,
8
+ "framework": 0.8340315222740173,
9
+ "cdr_fw_aligned": 1.2785585522651672
10
+ },
11
+ "num_pred_atoms": 1712,
12
+ "num_gt_atoms": 1696,
13
+ "num_aligned_atoms": 1696,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9906542056074766,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "F",
21
+ "total": 0.609074592590332,
22
+ "cdr": 0.9101579785346985,
23
+ "framework": 0.5423071384429932,
24
+ "cdr_fw_aligned": 1.0548763275146484,
25
+ "cdr1": 1.08661687374115,
26
+ "cdr2": 0.3244420886039734,
27
+ "cdr3": 0.6870158910751343,
28
+ "cdr1_fw_aligned": 1.4741146564483643,
29
+ "cdr2_fw_aligned": 0.7455103397369385,
30
+ "cdr3_fw_aligned": 0.7763949036598206,
31
+ "num_residues": 211,
32
+ "num_cdr_residues": 21
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "G",
36
+ "total": 1.1438186168670654,
37
+ "cdr": 0.27915602922439575,
38
+ "framework": 1.1257559061050415,
39
+ "cdr_fw_aligned": 1.502240777015686,
40
+ "cdr1": 0.1896633505821228,
41
+ "cdr2": 0.22515615820884705,
42
+ "cdr3": 0.20651701092720032,
43
+ "cdr1_fw_aligned": 1.6890991926193237,
44
+ "cdr2_fw_aligned": 1.2955223321914673,
45
+ "cdr3_fw_aligned": 1.4063079357147217,
46
+ "num_residues": 213,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 860,
51
+ "num_gt_atoms": 844,
52
+ "num_aligned_atoms": 844
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 852,
56
+ "num_gt_atoms": 852,
57
+ "num_aligned_atoms": 852
58
+ }
59
+ }
8tr3_H_L_A_sample_2_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tr3_H_L_A_sample_2",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.4100711941719055,
7
+ "cdr": 2.1808764338493347,
8
+ "framework": 0.8572140038013458,
9
+ "cdr_fw_aligned": 2.437627673149109
10
+ },
11
+ "num_pred_atoms": 932,
12
+ "num_gt_atoms": 928,
13
+ "num_aligned_atoms": 928,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9957081545064378,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 1.5251821279525757,
22
+ "cdr": 2.9184446334838867,
23
+ "framework": 0.5899724364280701,
24
+ "cdr_fw_aligned": 3.0985918045043945,
25
+ "cdr1": 0.32078254222869873,
26
+ "cdr2": 0.3906448483467102,
27
+ "cdr3": 2.5341086387634277,
28
+ "cdr1_fw_aligned": 0.6001993417739868,
29
+ "cdr2_fw_aligned": 0.9215742945671082,
30
+ "cdr3_fw_aligned": 4.173074245452881,
31
+ "num_residues": 124,
32
+ "num_cdr_residues": 28
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 1.2949602603912354,
37
+ "cdr": 1.4433082342147827,
38
+ "framework": 1.1244555711746216,
39
+ "cdr_fw_aligned": 1.7766635417938232,
40
+ "cdr1": 0.3668699562549591,
41
+ "cdr2": 1.2164968252182007,
42
+ "cdr3": 0.8039323687553406,
43
+ "cdr1_fw_aligned": 0.693189799785614,
44
+ "cdr2_fw_aligned": 3.160149097442627,
45
+ "cdr3_fw_aligned": 1.1485248804092407,
46
+ "num_residues": 108,
47
+ "num_cdr_residues": 28
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 496,
51
+ "num_gt_atoms": 496,
52
+ "num_aligned_atoms": 496
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 436,
56
+ "num_gt_atoms": 432,
57
+ "num_aligned_atoms": 432
58
+ }
59
+ }
8tui_H_L_A_sample_2_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tui_H_L_A_sample_2",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.8798056840896606,
7
+ "cdr": 2.527182877063751,
8
+ "framework": 1.5697599053382874,
9
+ "cdr_fw_aligned": 3.4110888242721558
10
+ },
11
+ "num_pred_atoms": 1916,
12
+ "num_gt_atoms": 1748,
13
+ "num_aligned_atoms": 1748,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9123173277661796,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 2.588838577270508,
22
+ "cdr": 4.1528706550598145,
23
+ "framework": 2.035332679748535,
24
+ "cdr_fw_aligned": 5.1499786376953125,
25
+ "cdr1": 1.8862205743789673,
26
+ "cdr2": 0.27181264758110046,
27
+ "cdr3": 3.4996795654296875,
28
+ "cdr1_fw_aligned": 2.8949666023254395,
29
+ "cdr2_fw_aligned": 4.3250956535339355,
30
+ "cdr3_fw_aligned": 6.24040412902832,
31
+ "num_residues": 225,
32
+ "num_cdr_residues": 27
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 1.1707727909088135,
37
+ "cdr": 0.901495099067688,
38
+ "framework": 1.1041871309280396,
39
+ "cdr_fw_aligned": 1.672199010848999,
40
+ "cdr1": 0.5807177424430847,
41
+ "cdr2": 0.16518139839172363,
42
+ "cdr3": 1.302256464958191,
43
+ "cdr1_fw_aligned": 1.9843311309814453,
44
+ "cdr2_fw_aligned": 1.2856826782226562,
45
+ "cdr3_fw_aligned": 1.5134564638137817,
46
+ "num_residues": 212,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 1060,
51
+ "num_gt_atoms": 900,
52
+ "num_aligned_atoms": 900
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 856,
56
+ "num_gt_atoms": 848,
57
+ "num_aligned_atoms": 848
58
+ }
59
+ }
8tv1_D_E_C_sample_1_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tv1_D_E_C_sample_1",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 2.7147231101989746,
7
+ "cdr": 2.7680256962776184,
8
+ "framework": 2.2538137435913086,
9
+ "cdr_fw_aligned": 5.066032648086548
10
+ },
11
+ "num_pred_atoms": 1792,
12
+ "num_gt_atoms": 1760,
13
+ "num_aligned_atoms": 1760,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9821428571428571,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "D",
21
+ "total": 3.0098304748535156,
22
+ "cdr": 4.319164752960205,
23
+ "framework": 2.301905393600464,
24
+ "cdr_fw_aligned": 5.91953182220459,
25
+ "cdr1": 0.28508639335632324,
26
+ "cdr2": 0.3068721294403076,
27
+ "cdr3": 4.82452392578125,
28
+ "cdr1_fw_aligned": 4.075162887573242,
29
+ "cdr2_fw_aligned": 4.625393867492676,
30
+ "cdr3_fw_aligned": 6.751802444458008,
31
+ "num_residues": 230,
32
+ "num_cdr_residues": 33
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "E",
36
+ "total": 2.4196157455444336,
37
+ "cdr": 1.2168866395950317,
38
+ "framework": 2.2057220935821533,
39
+ "cdr_fw_aligned": 4.212533473968506,
40
+ "cdr1": 1.233436942100525,
41
+ "cdr2": 0.1660514920949936,
42
+ "cdr3": 0.9610527157783508,
43
+ "cdr1_fw_aligned": 4.374735355377197,
44
+ "cdr2_fw_aligned": 3.5885374546051025,
45
+ "cdr3_fw_aligned": 4.452988147735596,
46
+ "num_residues": 210,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 948,
51
+ "num_gt_atoms": 920,
52
+ "num_aligned_atoms": 920
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 844,
56
+ "num_gt_atoms": 840,
57
+ "num_aligned_atoms": 840
58
+ }
59
+ }
8tvd_H_L_E_sample_3_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tvd_H_L_E_sample_3",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 2.280051589012146,
7
+ "cdr": 1.431370884180069,
8
+ "framework": 2.1155572533607483,
9
+ "cdr_fw_aligned": 3.574552297592163
10
+ },
11
+ "num_pred_atoms": 1728,
12
+ "num_gt_atoms": 1696,
13
+ "num_aligned_atoms": 1696,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.9814814814814815,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 2.532214879989624,
22
+ "cdr": 2.097989797592163,
23
+ "framework": 2.378403425216675,
24
+ "cdr_fw_aligned": 3.654205799102783,
25
+ "cdr1": 0.33914169669151306,
26
+ "cdr2": 0.97572261095047,
27
+ "cdr3": 1.9974918365478516,
28
+ "cdr1_fw_aligned": 4.3996148109436035,
29
+ "cdr2_fw_aligned": 4.200044631958008,
30
+ "cdr3_fw_aligned": 2.7762608528137207,
31
+ "num_residues": 213,
32
+ "num_cdr_residues": 25
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 2.027888298034668,
37
+ "cdr": 0.7647519707679749,
38
+ "framework": 1.8527110815048218,
39
+ "cdr_fw_aligned": 3.494898796081543,
40
+ "cdr1": 0.8459925055503845,
41
+ "cdr2": 0.3768153488636017,
42
+ "cdr3": 0.3221285939216614,
43
+ "cdr1_fw_aligned": 4.087619304656982,
44
+ "cdr2_fw_aligned": 2.883171796798706,
45
+ "cdr3_fw_aligned": 3.1234347820281982,
46
+ "num_residues": 211,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 880,
51
+ "num_gt_atoms": 852,
52
+ "num_aligned_atoms": 852
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 848,
56
+ "num_gt_atoms": 844,
57
+ "num_aligned_atoms": 844
58
+ }
59
+ }
8tx3_H_L_CD_sample_4_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8tx3_H_L_CD_sample_4",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 0.7780815958976746,
7
+ "cdr": 0.8883133232593536,
8
+ "framework": 0.7062086760997772,
9
+ "cdr_fw_aligned": 1.0319574177265167
10
+ },
11
+ "num_pred_atoms": 1776,
12
+ "num_gt_atoms": 904,
13
+ "num_aligned_atoms": 904,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 0.509009009009009,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": false
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 0.823740541934967,
22
+ "cdr": 1.1556248664855957,
23
+ "framework": 0.6905492544174194,
24
+ "cdr_fw_aligned": 1.249130129814148,
25
+ "cdr1": 0.24228081107139587,
26
+ "cdr2": 0.23455682396888733,
27
+ "cdr3": 1.4138084650039673,
28
+ "cdr1_fw_aligned": 0.4155667722225189,
29
+ "cdr2_fw_aligned": 0.4385843873023987,
30
+ "cdr3_fw_aligned": 1.8309661149978638,
31
+ "num_residues": 119,
32
+ "num_cdr_residues": 23
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 0.7324226498603821,
37
+ "cdr": 0.6210017800331116,
38
+ "framework": 0.721868097782135,
39
+ "cdr_fw_aligned": 0.8147847056388855,
40
+ "cdr1": 0.6221685409545898,
41
+ "cdr2": 0.4170129895210266,
42
+ "cdr3": 0.4680687487125397,
43
+ "cdr1_fw_aligned": 0.8635448813438416,
44
+ "cdr2_fw_aligned": 0.7617760896682739,
45
+ "cdr3_fw_aligned": 0.7930013537406921,
46
+ "num_residues": 107,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 920,
51
+ "num_gt_atoms": 476,
52
+ "num_aligned_atoms": 476
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 856,
56
+ "num_gt_atoms": 428,
57
+ "num_aligned_atoms": 428
58
+ }
59
+ }
8txm_H_L_AB_sample_1_rmsd_backbone.json ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "entry": "8txm_H_L_AB_sample_1",
3
+ "success": true,
4
+ "error": null,
5
+ "rmsd": {
6
+ "total": 1.777732491493225,
7
+ "cdr": 1.6663689613342285,
8
+ "framework": 1.635881245136261,
9
+ "cdr_fw_aligned": 2.74108624458313
10
+ },
11
+ "num_pred_atoms": 1760,
12
+ "num_gt_atoms": 1760,
13
+ "num_aligned_atoms": 1760,
14
+ "alignment_coverage": {
15
+ "pred_coverage": 1.0,
16
+ "gt_coverage": 1.0,
17
+ "full_coverage": true
18
+ },
19
+ "heavy_chain": {
20
+ "chain_id": "H",
21
+ "total": 1.8995203971862793,
22
+ "cdr": 2.656813621520996,
23
+ "framework": 1.718703031539917,
24
+ "cdr_fw_aligned": 2.9895989894866943,
25
+ "cdr1": 2.3930788040161133,
26
+ "cdr2": 0.2912195920944214,
27
+ "cdr3": 2.039445161819458,
28
+ "cdr1_fw_aligned": 3.2476255893707275,
29
+ "cdr2_fw_aligned": 3.105985403060913,
30
+ "cdr3_fw_aligned": 2.7980356216430664,
31
+ "num_residues": 226,
32
+ "num_cdr_residues": 27
33
+ },
34
+ "light_chain": {
35
+ "chain_id": "L",
36
+ "total": 1.655944585800171,
37
+ "cdr": 0.6759243011474609,
38
+ "framework": 1.553059458732605,
39
+ "cdr_fw_aligned": 2.4925734996795654,
40
+ "cdr1": 0.46340933442115784,
41
+ "cdr2": 0.25792503356933594,
42
+ "cdr3": 0.8521556854248047,
43
+ "cdr1_fw_aligned": 2.82263445854187,
44
+ "cdr2_fw_aligned": 1.8983449935913086,
45
+ "cdr3_fw_aligned": 2.469428777694702,
46
+ "num_residues": 214,
47
+ "num_cdr_residues": 27
48
+ },
49
+ "heavy_chain_atom_counts": {
50
+ "num_pred_atoms": 904,
51
+ "num_gt_atoms": 904,
52
+ "num_aligned_atoms": 904
53
+ },
54
+ "light_chain_atom_counts": {
55
+ "num_pred_atoms": 856,
56
+ "num_gt_atoms": 856,
57
+ "num_aligned_atoms": 856
58
+ }
59
+ }