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1
DenisLee commited on
Commit
8de4c29
·
1 Parent(s): eb8b3fb

update dataset

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This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3.json +0 -34
  2. posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_ligand.sdf +0 -57
  3. posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_ligand_start_conf.sdf +0 -103
  4. posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_ligands.sdf +0 -114
  5. posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_protein.pdb +0 -0
  6. posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH.json +0 -22
  7. posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_ligand.sdf +0 -49
  8. posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_ligand_start_conf.sdf +0 -107
  9. posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_ligands.sdf +0 -98
  10. posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_protein.pdb +0 -0
  11. posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX.json +0 -28
  12. posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_ligand.sdf +0 -56
  13. posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_ligand_start_conf.sdf +0 -96
  14. posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_ligands.sdf +0 -56
  15. posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_protein.pdb +0 -0
  16. posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP.json +0 -25
  17. posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_ligand.sdf +0 -44
  18. posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_ligand_start_conf.sdf +0 -80
  19. posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_ligands.sdf +0 -44
  20. posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_protein.pdb +0 -0
  21. posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF.json +0 -22
  22. posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_ligand.sdf +0 -35
  23. posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_ligand_start_conf.sdf +0 -59
  24. posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_ligands.sdf +0 -70
  25. posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_protein.pdb +0 -0
  26. posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3.json +0 -25
  27. posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_ligand.sdf +0 -46
  28. posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_ligand_start_conf.sdf +0 -74
  29. posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_ligands.sdf +0 -92
  30. posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_protein.pdb +0 -0
  31. posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2.json +0 -22
  32. posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2_ligand.sdf +0 -35
  33. posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2_ligand_start_conf.sdf +0 -53
  34. posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2_ligands.sdf +0 -35
  35. posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2_protein.pdb +0 -0
  36. posex_set/astex_diverse_set/1HVY_D16/1HVY_D16.json +0 -31
  37. posex_set/astex_diverse_set/1HVY_D16/1HVY_D16_ligand.sdf +0 -72
  38. posex_set/astex_diverse_set/1HVY_D16/1HVY_D16_ligand_start_conf.sdf +0 -116
  39. posex_set/astex_diverse_set/1HVY_D16/1HVY_D16_ligands.sdf +0 -288
  40. posex_set/astex_diverse_set/1HVY_D16/1HVY_D16_protein.pdb +0 -0
  41. posex_set/astex_diverse_set/1HWI_115/1HWI_115.json +0 -27
  42. posex_set/astex_diverse_set/1HWI_115/1HWI_115_ligand.sdf +0 -68
  43. posex_set/astex_diverse_set/1HWI_115/1HWI_115_ligand_start_conf.sdf +0 -120
  44. posex_set/astex_diverse_set/1HWI_115/1HWI_115_ligands.sdf +0 -272
  45. posex_set/astex_diverse_set/1HWI_115/1HWI_115_protein.pdb +0 -0
  46. posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA.json +0 -22
  47. posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_ligand.sdf +0 -31
  48. posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_ligand_start_conf.sdf +0 -61
  49. posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_ligands.sdf +0 -31
  50. posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_protein.pdb +0 -0
posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3.json DELETED
@@ -1,34 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": [
6
- "AA",
7
- "CB"
8
- ],
9
- "sequence": "VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR"
10
- }
11
- },
12
- {
13
- "protein": {
14
- "id": [
15
- "BA",
16
- "DB"
17
- ],
18
- "sequence": "VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH"
19
- }
20
- },
21
- {
22
- "ligand": {
23
- "id": "Z",
24
- "smiles": "Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1"
25
- }
26
- }
27
- ],
28
- "name": "1G9V_RQ3",
29
- "modelSeeds": [
30
- 42
31
- ],
32
- "dialect": "alphafold3",
33
- "version": 1
34
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_ligand.sdf DELETED
@@ -1,57 +0,0 @@
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- 1G9V_RQ3_F
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- RDKit 3D
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-
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- 25 26 0 0 0 0 0 0 0 0999 V2000
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- 16.1500 22.3350 42.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 15.3160 21.8930 41.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
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- 16.9980 23.2070 42.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
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- 16.1410 21.7710 44.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 15.1160 22.5540 45.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 17.5310 21.9290 44.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 15.7170 20.3840 44.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
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- 16.5230 19.2430 43.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 16.2460 17.9700 44.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 16.9520 16.8770 43.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 17.9400 17.0290 42.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 17.5250 19.4050 42.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 18.2350 18.2860 42.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 18.6450 15.8760 42.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 17.8550 15.0410 41.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 18.2860 13.8040 41.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
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- 16.6210 10.7910 38.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 18.5490 11.9350 39.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 18.0040 10.8950 38.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 14.3030 11.6400 39.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 18.9090 9.8760 38.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 1 2 1 0
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- 1 3 2 0
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- 4 5 1 0
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- 4 6 1 0
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- 9 10 1 0
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- 19 20 1 0
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- 20 21 2 0
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- 20 24 1 0
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- 21 23 1 0
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- 22 23 2 0
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- 23 25 1 0
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- M END
57
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_ligand_start_conf.sdf DELETED
@@ -1,103 +0,0 @@
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- 1G9V_RQ3_F
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- RDKit 3D
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-
4
- 48 49 0 0 0 0 0 0 0 0999 V2000
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- 6.2860 -2.3652 2.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
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- 7.9259 -1.1015 1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
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- 5.7182 -0.4529 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 5.9238 0.9994 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 3.2751 -0.2995 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 2.5907 0.7328 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 1.4660 1.3160 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -7.5430 0.7645 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 25 48 1 0
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- M END
103
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_ligands.sdf DELETED
@@ -1,114 +0,0 @@
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- 1G9V_RQ3_F
2
- RDKit 3D
3
-
4
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- 16.1500 22.3350 42.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
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- M END
57
- $$$$
58
- 1G9V_RQ3_J
59
- RDKit 3D
60
-
61
- 25 26 0 0 0 0 0 0 0 0999 V2000
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- 7.5450 23.1120 35.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 2.1590 14.7170 40.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
84
- 2.3500 13.6800 41.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
85
- 6.0960 13.1940 41.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
86
- 1.1800 13.0990 41.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- 1 2 1 0
88
- 1 3 2 0
89
- 1 4 1 0
90
- 4 5 1 0
91
- 4 6 1 0
92
- 4 7 1 0
93
- 7 8 1 0
94
- 8 9 2 0
95
- 8 12 1 0
96
- 9 10 1 0
97
- 10 11 2 0
98
- 11 13 1 0
99
- 11 14 1 0
100
- 12 13 2 0
101
- 14 15 1 0
102
- 15 16 2 0
103
- 15 17 1 0
104
- 17 18 1 0
105
- 18 19 2 0
106
- 18 22 1 0
107
- 19 20 1 0
108
- 20 21 2 0
109
- 20 24 1 0
110
- 21 23 1 0
111
- 22 23 2 0
112
- 23 25 1 0
113
- M END
114
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_protein.pdb DELETED
The diff for this file is too large to render. See raw diff
 
posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH.json DELETED
@@ -1,22 +0,0 @@
1
- {
2
- "sequences": [
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- {
4
- "protein": {
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- "id": "AA",
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- "sequence": "MFQTFEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLY"
7
- }
8
- },
9
- {
10
- "ligand": {
11
- "id": "Z",
12
- "smiles": "CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CN(O)C=O)C(C)(C)C"
13
- }
14
- }
15
- ],
16
- "name": "1GKC_NFH",
17
- "modelSeeds": [
18
- 42
19
- ],
20
- "dialect": "alphafold3",
21
- "version": 1
22
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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@@ -1,49 +0,0 @@
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- 1GKC_NFH_G
2
- RDKit 3D
3
-
4
- 22 21 0 0 1 0 0 0 0 0999 V2000
5
- 66.2740 30.1870 117.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 65.3230 29.1400 114.0740 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 66.8820 29.1800 118.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- 66.4910 31.8470 120.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 66.4500 31.4280 118.1310 N 0 0 0 0 0 0 0 0 0 0 0 0
10
- 65.4060 32.4680 120.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
11
- 67.0030 31.1960 121.6670 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- 65.2680 30.0260 116.4520 C 0 0 2 0 0 0 0 0 0 0 0 0
13
- 64.0190 29.1340 116.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 63.0380 29.6080 117.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 64.8510 27.9580 113.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 64.2130 27.7930 112.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
17
- 66.0930 29.3440 115.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 65.0830 30.1770 113.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
19
- 67.3890 31.7540 119.2710 C 0 0 1 0 0 0 0 0 0 0 0 0
20
- 68.2790 33.0670 118.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 62.2950 30.8850 117.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 61.9510 28.5640 118.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 69.2630 33.4070 120.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 69.1190 32.8830 117.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 67.4240 34.3730 118.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 66.3500 31.1370 122.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 1 8 1 0
28
- 1 3 2 0
29
- 1 5 1 0
30
- 2 14 1 0
31
- 2 11 1 0
32
- 2 13 1 0
33
- 4 15 1 0
34
- 4 6 2 0
35
- 4 7 1 0
36
- 15 5 1 6
37
- 7 22 1 0
38
- 8 13 1 6
39
- 8 9 1 0
40
- 9 10 1 0
41
- 10 17 1 0
42
- 10 18 1 0
43
- 11 12 2 0
44
- 15 16 1 0
45
- 16 20 1 0
46
- 16 19 1 0
47
- 16 21 1 0
48
- M END
49
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_ligand_start_conf.sdf DELETED
@@ -1,107 +0,0 @@
1
- 1GKC_NFH_G
2
- RDKit 3D
3
-
4
- 51 50 0 0 1 0 0 0 0 0999 V2000
5
- -0.3284 -0.7693 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -2.4871 1.2788 2.1344 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- -0.3591 -1.4917 -1.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.0638 -1.2201 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 0.9138 -0.2159 0.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
10
- 4.1699 -1.6153 -0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
11
- 2.8370 -1.4603 1.6971 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.5362 -0.5003 0.6723 C 0 0 2 0 0 0 0 0 0 0 0 0
13
- -2.8351 -0.8681 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -3.3750 -0.3091 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -3.5286 2.0619 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -4.5288 2.4347 2.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.4032 0.8367 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.5487 0.9375 3.4356 O 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.0741 -0.5448 -0.5669 C 0 0 1 0 0 0 0 0 0 0 0 0
20
- 2.6609 0.7516 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -2.6508 -0.4897 -2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -4.7240 -1.0596 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 3.9615 0.4374 -1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 1.7550 1.5353 -1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.9920 1.5800 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 3.8481 -2.1301 2.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 1.1138 0.3976 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- 1.9311 -1.1471 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -1.4464 -1.2321 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -3.5876 -0.8291 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.7816 -2.0058 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -3.7319 0.7525 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -3.5961 2.4179 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -0.5174 0.7788 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.1094 1.6219 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.0361 1.6173 3.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.8146 -1.1971 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.4707 -1.5396 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.7824 0.1355 -2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.3957 -0.1215 -3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.4532 -2.1362 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -5.3521 -0.8202 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -5.1351 -0.7329 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 3.8710 -0.5759 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 4.7882 0.4847 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 4.0916 1.2095 -2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 0.7847 1.0338 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 1.4962 2.5336 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 2.2284 1.6835 -2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 3.1912 0.8704 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 2.0852 2.1988 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 3.8373 2.2608 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 4.5083 -2.7531 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 4.3856 -1.3276 3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 3.2975 -2.7577 3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 1 8 1 0
57
- 1 3 2 0
58
- 1 5 1 0
59
- 2 14 1 0
60
- 2 11 1 0
61
- 2 13 1 0
62
- 4 15 1 0
63
- 4 6 2 0
64
- 4 7 1 0
65
- 15 5 1 0
66
- 7 22 1 0
67
- 8 13 1 0
68
- 8 9 1 0
69
- 9 10 1 0
70
- 10 17 1 0
71
- 10 18 1 0
72
- 11 12 2 0
73
- 15 16 1 0
74
- 16 20 1 0
75
- 16 19 1 0
76
- 16 21 1 0
77
- 5 23 1 0
78
- 7 24 1 0
79
- 8 25 1 1
80
- 9 26 1 0
81
- 9 27 1 0
82
- 10 28 1 0
83
- 11 29 1 0
84
- 13 30 1 0
85
- 13 31 1 0
86
- 14 32 1 0
87
- 15 33 1 6
88
- 17 34 1 0
89
- 17 35 1 0
90
- 17 36 1 0
91
- 18 37 1 0
92
- 18 38 1 0
93
- 18 39 1 0
94
- 19 40 1 0
95
- 19 41 1 0
96
- 19 42 1 0
97
- 20 43 1 0
98
- 20 44 1 0
99
- 20 45 1 0
100
- 21 46 1 0
101
- 21 47 1 0
102
- 21 48 1 0
103
- 22 49 1 0
104
- 22 50 1 0
105
- 22 51 1 0
106
- M END
107
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_ligands.sdf DELETED
@@ -1,98 +0,0 @@
1
- 1GKC_NFH_G
2
- RDKit 3D
3
-
4
- 22 21 0 0 1 0 0 0 0 0999 V2000
5
- 66.2740 30.1870 117.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 65.3230 29.1400 114.0740 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 66.8820 29.1800 118.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- 66.4910 31.8470 120.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 66.4500 31.4280 118.1310 N 0 0 0 0 0 0 0 0 0 0 0 0
10
- 65.4060 32.4680 120.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
11
- 67.0030 31.1960 121.6670 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- 65.2680 30.0260 116.4520 C 0 0 2 0 0 0 0 0 0 0 0 0
13
- 64.0190 29.1340 116.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 63.0380 29.6080 117.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 64.8510 27.9580 113.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 64.2130 27.7930 112.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
17
- 66.0930 29.3440 115.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 65.0830 30.1770 113.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
19
- 67.3890 31.7540 119.2710 C 0 0 1 0 0 0 0 0 0 0 0 0
20
- 68.2790 33.0670 118.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 62.2950 30.8850 117.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 61.9510 28.5640 118.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 69.2630 33.4070 120.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 69.1190 32.8830 117.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 67.4240 34.3730 118.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 66.3500 31.1370 122.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 1 8 1 0
28
- 1 3 2 0
29
- 1 5 1 0
30
- 2 14 1 0
31
- 2 11 1 0
32
- 2 13 1 0
33
- 4 15 1 0
34
- 4 6 2 0
35
- 4 7 1 0
36
- 15 5 1 6
37
- 7 22 1 0
38
- 8 13 1 6
39
- 8 9 1 0
40
- 9 10 1 0
41
- 10 17 1 0
42
- 10 18 1 0
43
- 11 12 2 0
44
- 15 16 1 0
45
- 16 20 1 0
46
- 16 19 1 0
47
- 16 21 1 0
48
- M END
49
- $$$$
50
- 1GKC_NFH_P
51
- RDKit 3D
52
-
53
- 22 21 0 0 1 0 0 0 0 0999 V2000
54
- 41.1030 13.8520 141.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
55
- 41.8940 15.3460 145.4410 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- 42.0490 13.0510 141.7320 O 0 0 0 0 0 0 0 0 0 0 0 0
57
- 39.7890 13.2410 138.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- 39.9100 13.7310 141.3120 N 0 0 0 0 0 0 0 0 0 0 0 0
59
- 39.4140 14.4010 138.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
60
- 40.4160 12.3930 137.9810 N 0 0 0 0 0 0 0 0 0 0 0 0
61
- 41.2870 15.0470 142.9440 C 0 0 2 0 0 0 0 0 0 0 0 0
62
- 42.3950 16.0880 142.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
63
- 42.2020 16.8920 141.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 43.1010 15.5780 145.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
65
- 43.3040 16.3430 146.8650 O 0 0 0 0 0 0 0 0 0 0 0 0
66
- 41.6740 14.3840 144.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
67
- 40.8780 16.0030 145.9170 O 0 0 0 0 0 0 0 0 0 0 0 0
68
- 39.5580 12.6360 140.3070 C 0 0 1 0 0 0 0 0 0 0 0 0
69
- 38.0640 12.0680 140.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
70
- 40.9880 17.8430 141.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- 43.3970 17.8130 140.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- 37.6710 10.9340 139.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- 37.9180 11.5010 141.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- 36.9360 13.1610 140.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- 40.7520 12.7020 136.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
76
- 1 8 1 0
77
- 1 3 2 0
78
- 1 5 1 0
79
- 2 14 1 0
80
- 2 11 1 0
81
- 2 13 1 0
82
- 4 15 1 0
83
- 4 6 2 0
84
- 4 7 1 0
85
- 15 5 1 1
86
- 7 22 1 0
87
- 8 13 1 1
88
- 8 9 1 0
89
- 9 10 1 0
90
- 10 17 1 0
91
- 10 18 1 0
92
- 11 12 2 0
93
- 15 16 1 0
94
- 16 20 1 0
95
- 16 19 1 0
96
- 16 21 1 0
97
- M END
98
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_protein.pdb DELETED
The diff for this file is too large to render. See raw diff
 
posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX.json DELETED
@@ -1,28 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": "AA",
6
- "sequence": "EQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTA"
7
- }
8
- },
9
- {
10
- "protein": {
11
- "id": "BA",
12
- "sequence": "SNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWANSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR"
13
- }
14
- },
15
- {
16
- "ligand": {
17
- "id": "Z",
18
- "smiles": "CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2[S@H]1O"
19
- }
20
- }
21
- ],
22
- "name": "1GM8_SOX",
23
- "modelSeeds": [
24
- 42
25
- ],
26
- "dialect": "alphafold3",
27
- "version": 1
28
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_ligand.sdf DELETED
@@ -1,56 +0,0 @@
1
- 1GM8_SOX_D
2
- RDKit 3D
3
-
4
- 24 26 0 0 1 0 0 0 0 0999 V2000
5
- 11.7930 -2.1560 2.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
6
- 12.8370 -2.6800 2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 13.1500 -3.9790 2.7790 N 0 0 0 0 0 0 0 0 0 0 0 0
8
- 12.3530 -5.0080 3.3790 C 0 0 1 0 0 0 0 0 0 0 0 0
9
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10
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11
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12
- 13.1470 -5.3640 4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 14.0770 -6.6000 4.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 12.2410 -5.6410 5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 14.1410 -3.8690 5.0030 S 0 0 1 0 0 0 0 0 0 0 0 0
16
- 14.4550 -3.5580 3.2470 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 14.2560 -2.1940 2.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
18
- 14.3180 -0.9860 3.3330 N 0 0 0 0 0 0 0 0 0 0 0 0
19
- 14.9890 0.1200 2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 15.6650 0.3130 1.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 14.9000 1.2820 3.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 16.3010 1.7990 4.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 16.8270 2.9210 3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 18.0650 3.4310 4.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 18.8150 2.7570 4.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 18.3160 1.6020 5.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 17.0490 1.1580 5.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 13.2820 -2.7090 5.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
29
- 1 2 2 0
30
- 2 3 1 0
31
- 2 13 1 0
32
- 3 4 1 0
33
- 12 3 1 6
34
- 4 5 1 6
35
- 4 8 1 0
36
- 5 6 2 0
37
- 5 7 1 0
38
- 8 9 1 0
39
- 8 10 1 0
40
- 8 11 1 0
41
- 11 12 1 0
42
- 11 24 1 6
43
- 12 13 1 0
44
- 13 14 1 1
45
- 14 15 1 0
46
- 15 16 2 0
47
- 15 17 1 0
48
- 17 18 1 0
49
- 18 19 2 0
50
- 18 23 1 0
51
- 19 20 1 0
52
- 20 21 2 0
53
- 21 22 1 0
54
- 22 23 2 0
55
- M END
56
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_ligand_start_conf.sdf DELETED
@@ -1,96 +0,0 @@
1
- 1GM8_SOX_D
2
- RDKit 3D
3
-
4
- 44 46 0 0 1 0 0 0 0 0999 V2000
5
- -0.6752 -3.2338 1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.9207 -2.0221 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -1.9253 -1.1779 0.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
8
- -3.0032 -0.7484 -0.4119 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -4.1487 -1.7166 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -4.0280 -2.7148 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.3454 -1.5304 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- -3.4655 0.6078 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.8668 1.3776 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -4.5511 0.6437 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -1.9527 1.3189 0.6557 S 0 0 1 0 0 4 0 0 0 0 0 0
16
- -1.4333 -0.2256 1.3578 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- -0.0971 -0.7737 1.0665 C 0 0 2 0 0 0 0 0 0 0 0 0
18
- 0.5292 -0.4210 -0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.9463 -0.3020 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 2.6111 -0.5111 0.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.6952 0.0561 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 4.1511 0.1066 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 4.9669 -1.0045 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 6.3257 -0.9540 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 6.9002 0.2241 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 6.1114 1.3442 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 4.7573 1.2771 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -0.9549 1.8932 -0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0
29
- -2.8004 -0.7707 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.0039 -2.2911 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -3.7396 2.4545 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -3.2484 1.1290 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -4.9247 1.1420 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -5.5640 0.7176 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.3753 1.4696 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -4.5610 -0.2970 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -2.2749 2.2748 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -1.7605 -0.3689 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 0.5984 -0.9221 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.0240 -0.2455 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 2.5031 -0.6618 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 2.3348 1.0510 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 4.5014 -1.9233 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 6.9237 -1.8414 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 7.9802 0.2673 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 6.5635 2.2611 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.1559 2.1657 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -0.9589 2.8757 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 1 2 2 0
50
- 2 3 1 0
51
- 2 13 1 0
52
- 3 4 1 0
53
- 12 3 1 0
54
- 4 5 1 0
55
- 4 8 1 0
56
- 5 6 2 0
57
- 5 7 1 0
58
- 8 9 1 0
59
- 8 10 1 0
60
- 8 11 1 0
61
- 11 12 1 0
62
- 11 24 1 0
63
- 12 13 1 0
64
- 13 14 1 0
65
- 14 15 1 0
66
- 15 16 2 0
67
- 15 17 1 0
68
- 17 18 1 0
69
- 18 19 2 0
70
- 18 23 1 0
71
- 19 20 1 0
72
- 20 21 2 0
73
- 21 22 1 0
74
- 22 23 2 0
75
- 4 25 1 6
76
- 7 26 1 0
77
- 9 27 1 0
78
- 9 28 1 0
79
- 9 29 1 0
80
- 10 30 1 0
81
- 10 31 1 0
82
- 10 32 1 0
83
- 11 33 1 1
84
- 12 34 1 1
85
- 13 35 1 1
86
- 14 36 1 0
87
- 17 37 1 0
88
- 17 38 1 0
89
- 19 39 1 0
90
- 20 40 1 0
91
- 21 41 1 0
92
- 22 42 1 0
93
- 23 43 1 0
94
- 24 44 1 0
95
- M END
96
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_ligands.sdf DELETED
@@ -1,56 +0,0 @@
1
- 1GM8_SOX_D
2
- RDKit 3D
3
-
4
- 24 26 0 0 1 0 0 0 0 0999 V2000
5
- 11.7930 -2.1560 2.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
6
- 12.8370 -2.6800 2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 13.1500 -3.9790 2.7790 N 0 0 0 0 0 0 0 0 0 0 0 0
8
- 12.3530 -5.0080 3.3790 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- 12.1060 -6.2040 2.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 12.4880 -6.2830 1.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
11
- 11.4180 -7.1670 3.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 13.1470 -5.3640 4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 14.0770 -6.6000 4.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 12.2410 -5.6410 5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 14.1410 -3.8690 5.0030 S 0 0 1 0 0 0 0 0 0 0 0 0
16
- 14.4550 -3.5580 3.2470 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 14.2560 -2.1940 2.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
18
- 14.3180 -0.9860 3.3330 N 0 0 0 0 0 0 0 0 0 0 0 0
19
- 14.9890 0.1200 2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 15.6650 0.3130 1.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 14.9000 1.2820 3.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 16.3010 1.7990 4.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 16.8270 2.9210 3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 18.0650 3.4310 4.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 18.8150 2.7570 4.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 18.3160 1.6020 5.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 17.0490 1.1580 5.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 13.2820 -2.7090 5.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
29
- 1 2 2 0
30
- 2 3 1 0
31
- 2 13 1 0
32
- 3 4 1 0
33
- 12 3 1 6
34
- 4 5 1 6
35
- 4 8 1 0
36
- 5 6 2 0
37
- 5 7 1 0
38
- 8 9 1 0
39
- 8 10 1 0
40
- 8 11 1 0
41
- 11 12 1 0
42
- 11 24 1 6
43
- 12 13 1 0
44
- 13 14 1 1
45
- 14 15 1 0
46
- 15 16 2 0
47
- 15 17 1 0
48
- 17 18 1 0
49
- 18 19 2 0
50
- 18 23 1 0
51
- 19 20 1 0
52
- 20 21 2 0
53
- 21 22 1 0
54
- 22 23 2 0
55
- M END
56
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_protein.pdb DELETED
The diff for this file is too large to render. See raw diff
 
posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP.json DELETED
@@ -1,25 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": [
6
- "AA",
7
- "AB"
8
- ],
9
- "sequence": "DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATAC"
10
- }
11
- },
12
- {
13
- "ligand": {
14
- "id": "Z",
15
- "smiles": "C/C=C1\\[C@@H]2C=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C2"
16
- }
17
- }
18
- ],
19
- "name": "1GPK_HUP",
20
- "modelSeeds": [
21
- 42
22
- ],
23
- "dialect": "alphafold3",
24
- "version": 1
25
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_ligand.sdf DELETED
@@ -1,44 +0,0 @@
1
- 1GPK_HUP_E
2
- RDKit 3D
3
-
4
- 18 20 0 0 1 0 0 0 0 0999 V2000
5
- 0.7260 68.8480 60.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.2650 69.3310 59.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.0070 68.2910 60.6140 N 0 0 0 0 0 0 0 0 0 0 0 0
8
- 0.0030 68.8250 61.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 0.5760 68.2720 62.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 1.9080 67.6940 62.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 2.6240 67.7230 61.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 4.0170 67.1690 61.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.6570 66.5980 62.9020 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 5.3760 67.6940 63.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.3520 63.5530 63.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.4630 64.6910 64.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.5630 65.9670 63.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.5690 67.0470 64.2830 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 1.5080 66.4560 65.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.3210 68.1300 65.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 4.7650 68.3870 64.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.4530 69.4590 65.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 1 2 2 0
24
- 1 3 1 0
25
- 1 4 1 0
26
- 3 7 1 0
27
- 4 5 2 0
28
- 5 6 1 0
29
- 6 7 2 0
30
- 6 14 1 0
31
- 7 8 1 0
32
- 9 8 1 6
33
- 9 10 1 0
34
- 9 13 1 0
35
- 10 17 2 0
36
- 11 12 1 0
37
- 12 13 2 0
38
- 13 14 1 0
39
- 14 15 1 1
40
- 14 16 1 0
41
- 16 17 1 0
42
- 17 18 1 0
43
- M END
44
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_ligand_start_conf.sdf DELETED
@@ -1,80 +0,0 @@
1
- 1GPK_HUP_E
2
- RDKit 3D
3
-
4
- 36 38 0 0 1 0 0 0 0 0999 V2000
5
- 3.2083 -1.8065 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 4.1822 -2.4129 -1.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.3513 -1.0682 -1.4325 N 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.0313 -1.9152 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.9775 -1.2656 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 1.1238 -0.5169 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 1.3017 -0.4098 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 0.4500 0.3614 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -0.7851 0.9129 -1.1465 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- -1.8448 -0.1508 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -0.9227 3.5732 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -0.4901 2.5577 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -0.4289 1.2895 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -0.0132 0.1779 1.1460 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 0.4136 0.6083 2.4381 N 0 0 0 0 0 0 0 0 0 0 0 0
20
- -1.1613 -0.8053 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.8625 -1.0127 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.6486 -2.2811 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 2.5342 -1.0186 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
24
- 3.7401 -2.5234 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.8379 -1.3526 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
26
- 0.1242 -0.2742 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
27
- 1.0491 1.2093 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- -1.1752 1.7672 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -2.6351 -0.2397 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -1.9564 3.3807 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -0.2286 3.5569 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -0.8836 4.5542 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -0.2250 2.8287 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 1.3318 1.0893 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -0.2705 1.1981 2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -0.7119 -1.7557 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -1.8573 -0.4350 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.2011 -2.5429 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.4015 -2.1843 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -1.9538 -3.0939 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 1 2 2 0
42
- 1 3 1 0
43
- 1 4 1 0
44
- 3 7 1 0
45
- 4 5 2 0
46
- 5 6 1 0
47
- 6 7 2 0
48
- 6 14 1 0
49
- 7 8 1 0
50
- 9 8 1 0
51
- 9 10 1 0
52
- 9 13 1 0
53
- 10 17 2 0
54
- 11 12 1 0
55
- 12 13 2 0
56
- 13 14 1 0
57
- 14 15 1 1
58
- 14 16 1 0
59
- 16 17 1 0
60
- 17 18 1 0
61
- 3 19 1 0
62
- 4 20 1 0
63
- 5 21 1 0
64
- 8 22 1 0
65
- 8 23 1 0
66
- 9 24 1 6
67
- 10 25 1 0
68
- 11 26 1 0
69
- 11 27 1 0
70
- 11 28 1 0
71
- 12 29 1 0
72
- 15 30 1 0
73
- 15 31 1 0
74
- 16 32 1 0
75
- 16 33 1 0
76
- 18 34 1 0
77
- 18 35 1 0
78
- 18 36 1 0
79
- M END
80
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_ligands.sdf DELETED
@@ -1,44 +0,0 @@
1
- 1GPK_HUP_E
2
- RDKit 3D
3
-
4
- 18 20 0 0 1 0 0 0 0 0999 V2000
5
- 0.7260 68.8480 60.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.2650 69.3310 59.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.0070 68.2910 60.6140 N 0 0 0 0 0 0 0 0 0 0 0 0
8
- 0.0030 68.8250 61.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 0.5760 68.2720 62.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 1.9080 67.6940 62.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 2.6240 67.7230 61.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 4.0170 67.1690 61.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.6570 66.5980 62.9020 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 5.3760 67.6940 63.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.3520 63.5530 63.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.4630 64.6910 64.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.5630 65.9670 63.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.5690 67.0470 64.2830 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 1.5080 66.4560 65.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.3210 68.1300 65.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 4.7650 68.3870 64.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.4530 69.4590 65.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 1 2 2 0
24
- 1 3 1 0
25
- 1 4 1 0
26
- 3 7 1 0
27
- 4 5 2 0
28
- 5 6 1 0
29
- 6 7 2 0
30
- 6 14 1 0
31
- 7 8 1 0
32
- 9 8 1 6
33
- 9 10 1 0
34
- 9 13 1 0
35
- 10 17 2 0
36
- 11 12 1 0
37
- 12 13 2 0
38
- 13 14 1 0
39
- 14 15 1 1
40
- 14 16 1 0
41
- 16 17 1 0
42
- 17 18 1 0
43
- M END
44
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_protein.pdb DELETED
The diff for this file is too large to render. See raw diff
 
posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF.json DELETED
@@ -1,22 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": "AA",
6
- "sequence": "MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL"
7
- }
8
- },
9
- {
10
- "ligand": {
11
- "id": "Z",
12
- "smiles": "NS(=O)(=O)c1ccc2c(c1)CNCC2"
13
- }
14
- }
15
- ],
16
- "name": "1HNN_SKF",
17
- "modelSeeds": [
18
- 42
19
- ],
20
- "dialect": "alphafold3",
21
- "version": 1
22
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_ligand.sdf DELETED
@@ -1,35 +0,0 @@
1
- 1HNN_SKF_D
2
- RDKit 3D
3
-
4
- 14 15 0 0 0 0 0 0 0 0999 V2000
5
- 28.3480 46.0370 16.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 27.8990 45.5320 15.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 27.8220 44.1470 15.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 28.1930 43.2860 16.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 27.2610 43.4900 13.8470 S 0 0 0 0 0 0 0 0 0 0 0 0
10
- 28.6420 43.7900 17.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 28.7200 45.1740 17.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 27.4850 44.4300 12.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 25.8660 43.1330 13.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- 28.1050 42.1870 13.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
15
- 28.9650 42.8430 18.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 29.2110 44.8480 20.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 29.4880 45.7050 18.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 29.7000 43.4830 19.8600 N 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1 2 2 0
20
- 1 7 1 0
21
- 2 3 1 0
22
- 3 4 2 0
23
- 3 5 1 0
24
- 4 6 1 0
25
- 5 8 2 0
26
- 5 9 2 0
27
- 5 10 1 0
28
- 6 7 2 0
29
- 6 11 1 0
30
- 7 13 1 0
31
- 11 14 1 0
32
- 12 13 1 0
33
- 12 14 1 0
34
- M END
35
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_ligand_start_conf.sdf DELETED
@@ -1,59 +0,0 @@
1
- 1HNN_SKF_D
2
- RDKit 3D
3
-
4
- 26 27 0 0 0 0 0 0 0 0999 V2000
5
- -0.0901 1.7328 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 1.2232 1.4410 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 1.6302 0.1382 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 0.6849 -0.8740 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 3.3099 -0.1619 0.7681 S 0 0 0 0 0 6 0 0 0 0 0 0
10
- -0.6198 -0.5745 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -1.0042 0.7207 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 3.9216 0.9760 1.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 3.4524 -1.3920 1.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- 4.2573 -0.3978 -0.6379 N 0 0 0 0 0 0 0 0 0 0 0 0
15
- -1.5844 -1.7041 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -3.2535 -0.0160 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -2.4336 1.0322 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.9290 -1.2910 -0.3096 N 0 0 0 0 0 0 0 0 0 0 0 0
19
- -0.3616 2.7821 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
20
- 1.9803 2.2420 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
21
- 1.0400 -1.8894 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
22
- 3.8991 0.1346 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
23
- 5.2541 -0.1016 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.2669 -2.3197 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.5064 -2.3571 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
26
- -4.3140 0.1997 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
27
- -2.8913 0.0255 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.7134 2.0519 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -2.5687 0.8005 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -3.1163 -1.1983 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1 2 2 0
32
- 1 7 1 0
33
- 2 3 1 0
34
- 3 4 2 0
35
- 3 5 1 0
36
- 4 6 1 0
37
- 5 8 2 0
38
- 5 9 2 0
39
- 5 10 1 0
40
- 6 7 2 0
41
- 6 11 1 0
42
- 7 13 1 0
43
- 11 14 1 0
44
- 12 13 1 0
45
- 12 14 1 0
46
- 1 15 1 0
47
- 2 16 1 0
48
- 4 17 1 0
49
- 10 18 1 0
50
- 10 19 1 0
51
- 11 20 1 0
52
- 11 21 1 0
53
- 12 22 1 0
54
- 12 23 1 0
55
- 13 24 1 0
56
- 13 25 1 0
57
- 14 26 1 0
58
- M END
59
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_ligands.sdf DELETED
@@ -1,70 +0,0 @@
1
- 1HNN_SKF_D
2
- RDKit 3D
3
-
4
- 14 15 0 0 0 0 0 0 0 0999 V2000
5
- 28.3480 46.0370 16.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 27.8990 45.5320 15.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 27.8220 44.1470 15.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 28.1930 43.2860 16.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 27.2610 43.4900 13.8470 S 0 0 0 0 0 0 0 0 0 0 0 0
10
- 28.6420 43.7900 17.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 28.7200 45.1740 17.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 27.4850 44.4300 12.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 25.8660 43.1330 13.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- 28.1050 42.1870 13.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
15
- 28.9650 42.8430 18.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 29.2110 44.8480 20.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 29.4880 45.7050 18.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 29.7000 43.4830 19.8600 N 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1 2 2 0
20
- 1 7 1 0
21
- 2 3 1 0
22
- 3 4 2 0
23
- 3 5 1 0
24
- 4 6 1 0
25
- 5 8 2 0
26
- 5 9 2 0
27
- 5 10 1 0
28
- 6 7 2 0
29
- 6 11 1 0
30
- 7 13 1 0
31
- 11 14 1 0
32
- 12 13 1 0
33
- 12 14 1 0
34
- M END
35
- $$$$
36
- 1HNN_SKF_F
37
- RDKit 3D
38
-
39
- 14 15 0 0 0 0 0 0 0 0999 V2000
40
- 11.0740 20.2090 20.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
41
- 11.2030 20.8950 22.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 12.3470 21.6360 22.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 13.3560 21.6940 21.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 12.5130 22.5000 23.9050 S 0 0 0 0 0 0 0 0 0 0 0 0
45
- 13.2330 21.0100 20.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 12.0840 20.2630 19.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 11.6950 21.9000 24.9320 O 0 0 0 0 0 0 0 0 0 0 0 0
48
- 12.1680 23.8930 23.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 14.0260 22.3940 24.3250 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 14.2960 21.1600 19.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
51
- 12.7580 19.9720 17.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- 12.0540 19.3320 18.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
53
- 14.1610 20.2040 18.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
54
- 1 2 2 0
55
- 1 7 1 0
56
- 2 3 1 0
57
- 3 4 2 0
58
- 3 5 1 0
59
- 4 6 1 0
60
- 5 8 2 0
61
- 5 9 2 0
62
- 5 10 1 0
63
- 6 7 2 0
64
- 6 11 1 0
65
- 7 13 1 0
66
- 11 14 1 0
67
- 12 13 1 0
68
- 12 14 1 0
69
- M END
70
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_protein.pdb DELETED
The diff for this file is too large to render. See raw diff
 
posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3.json DELETED
@@ -1,25 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": [
6
- "AA",
7
- "BB"
8
- ],
9
- "sequence": "MRGSPHHHHHHGSAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHCELLRDGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAENYPLTFVARNPEAEFFLDMLLRSARAC"
10
- }
11
- },
12
- {
13
- "ligand": {
14
- "id": "Z",
15
- "smiles": "Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"
16
- }
17
- }
18
- ],
19
- "name": "1HP0_AD3",
20
- "modelSeeds": [
21
- 42
22
- ],
23
- "dialect": "alphafold3",
24
- "version": 1
25
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_ligand.sdf DELETED
@@ -1,46 +0,0 @@
1
- 1HP0_AD3_D
2
- RDKit 3D
3
-
4
- 19 21 0 0 1 0 0 0 0 0999 V2000
5
- 15.6700 23.5980 10.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
6
- 16.2980 24.8650 9.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 15.4040 26.0780 10.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
8
- 15.2460 25.8080 11.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- 16.5030 27.1360 10.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 15.9340 28.1520 9.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
11
- 16.9130 27.5680 11.4550 C 0 0 1 0 0 0 0 0 0 0 0 0
12
- 16.8170 28.9510 11.8080 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 16.0220 26.7420 12.3880 C 0 0 2 0 0 0 0 0 0 0 0 0
14
- 16.6310 26.2200 13.6550 N 0 0 0 0 0 0 0 0 0 0 0 0
15
- 17.2020 26.9880 14.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 17.6920 26.2980 15.7120 N 0 0 0 0 0 0 0 0 0 0 0 0
17
- 17.4420 24.9680 15.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 17.7230 23.6890 15.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 18.3310 23.5710 17.1430 N 0 0 0 0 0 0 0 0 0 0 0 0
20
- 17.3320 22.5450 15.2950 N 0 0 0 0 0 0 0 0 0 0 0 0
21
- 16.7060 22.6260 14.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 16.3840 23.7440 13.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 16.7870 24.9050 14.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 1 2 1 0
25
- 3 2 1 6
26
- 3 4 1 0
27
- 3 5 1 0
28
- 4 9 1 0
29
- 5 6 1 6
30
- 5 7 1 0
31
- 7 8 1 6
32
- 7 9 1 0
33
- 9 10 1 1
34
- 10 11 1 0
35
- 10 19 1 0
36
- 11 12 2 0
37
- 12 13 1 0
38
- 13 14 1 0
39
- 13 19 2 0
40
- 14 15 1 0
41
- 14 16 2 0
42
- 16 17 1 0
43
- 17 18 2 0
44
- 18 19 1 0
45
- M END
46
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_ligand_start_conf.sdf DELETED
@@ -1,74 +0,0 @@
1
- 1HP0_AD3_D
2
- RDKit 3D
3
-
4
- 33 35 0 0 1 0 0 0 0 0999 V2000
5
- -4.9986 1.1420 -0.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
6
- -3.8741 1.1995 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -2.6128 1.2255 -0.1841 C 0 0 1 0 0 0 0 0 0 0 0 0
8
- -1.4739 1.2830 0.5835 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.5861 -0.0714 -0.9566 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- -2.2250 0.1750 -2.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
11
- -1.3950 -0.7668 -0.3232 C 0 0 1 0 0 0 0 0 0 0 0 0
12
- -0.7513 -1.6263 -1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- -0.5611 0.4878 -0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
14
- 0.6311 0.2146 0.6708 N 0 0 0 0 0 0 0 0 0 0 0 0
15
- 0.8841 0.2036 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.1708 -0.1131 2.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.7705 -0.3119 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.0686 -0.6530 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.0829 -0.8713 1.6914 N 0 0 0 0 0 0 0 0 0 0 0 0
20
- 4.3792 -0.7835 -0.5666 N 0 0 0 0 0 0 0 0 0 0 0 0
21
- 3.4897 -0.5978 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 2.1949 -0.2576 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 1.8058 -0.1065 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -5.0958 1.9814 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
25
- -3.9014 2.0784 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
26
- -3.9001 0.3068 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
27
- -2.6736 2.0645 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- -3.5090 -0.6517 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -1.5103 -0.4321 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -1.6950 -1.2416 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -0.6332 -2.4935 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -0.3511 0.9352 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.1675 0.4158 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 5.5309 -0.0963 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 5.3989 -1.8392 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 3.7265 -0.6999 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.4462 -0.0997 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- 1 2 1 0
39
- 3 2 1 0
40
- 3 4 1 0
41
- 3 5 1 0
42
- 4 9 1 0
43
- 5 6 1 0
44
- 5 7 1 0
45
- 7 8 1 0
46
- 7 9 1 0
47
- 9 10 1 0
48
- 10 11 1 0
49
- 10 19 1 0
50
- 11 12 2 0
51
- 12 13 1 0
52
- 13 14 1 0
53
- 13 19 2 0
54
- 14 15 1 0
55
- 14 16 2 0
56
- 16 17 1 0
57
- 17 18 2 0
58
- 18 19 1 0
59
- 1 20 1 0
60
- 2 21 1 0
61
- 2 22 1 0
62
- 3 23 1 6
63
- 5 24 1 6
64
- 6 25 1 0
65
- 7 26 1 1
66
- 8 27 1 0
67
- 9 28 1 6
68
- 11 29 1 0
69
- 15 30 1 0
70
- 15 31 1 0
71
- 17 32 1 0
72
- 18 33 1 0
73
- M END
74
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_ligands.sdf DELETED
@@ -1,92 +0,0 @@
1
- 1HP0_AD3_D
2
- RDKit 3D
3
-
4
- 19 21 0 0 1 0 0 0 0 0999 V2000
5
- 15.6700 23.5980 10.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
6
- 16.2980 24.8650 9.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 15.4040 26.0780 10.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
8
- 15.2460 25.8080 11.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- 16.5030 27.1360 10.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 15.9340 28.1520 9.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
11
- 16.9130 27.5680 11.4550 C 0 0 1 0 0 0 0 0 0 0 0 0
12
- 16.8170 28.9510 11.8080 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 16.0220 26.7420 12.3880 C 0 0 2 0 0 0 0 0 0 0 0 0
14
- 16.6310 26.2200 13.6550 N 0 0 0 0 0 0 0 0 0 0 0 0
15
- 17.2020 26.9880 14.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 17.6920 26.2980 15.7120 N 0 0 0 0 0 0 0 0 0 0 0 0
17
- 17.4420 24.9680 15.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 17.7230 23.6890 15.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 18.3310 23.5710 17.1430 N 0 0 0 0 0 0 0 0 0 0 0 0
20
- 17.3320 22.5450 15.2950 N 0 0 0 0 0 0 0 0 0 0 0 0
21
- 16.7060 22.6260 14.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 16.3840 23.7440 13.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 16.7870 24.9050 14.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 1 2 1 0
25
- 3 2 1 6
26
- 3 4 1 0
27
- 3 5 1 0
28
- 4 9 1 0
29
- 5 6 1 6
30
- 5 7 1 0
31
- 7 8 1 6
32
- 7 9 1 0
33
- 9 10 1 1
34
- 10 11 1 0
35
- 10 19 1 0
36
- 11 12 2 0
37
- 12 13 1 0
38
- 13 14 1 0
39
- 13 19 2 0
40
- 14 15 1 0
41
- 14 16 2 0
42
- 16 17 1 0
43
- 17 18 2 0
44
- 18 19 1 0
45
- M END
46
- $$$$
47
- 1HP0_AD3_F
48
- RDKit 3D
49
-
50
- 19 21 0 0 1 0 0 0 0 0999 V2000
51
- 22.6420 27.9800 42.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
52
- 23.7540 28.7700 42.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
53
- 24.9990 27.9860 41.7010 C 0 0 1 0 0 0 0 0 0 0 0 0
54
- 24.3020 27.4900 40.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- 25.8870 29.0990 41.1310 C 0 0 1 0 0 0 0 0 0 0 0 0
56
- 27.2410 28.9430 41.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
57
- 25.7740 29.0450 39.5910 C 0 0 1 0 0 0 0 0 0 0 0 0
58
- 26.9730 29.0460 38.8260 O 0 0 0 0 0 0 0 0 0 0 0 0
59
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60
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61
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63
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64
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65
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66
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67
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68
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70
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71
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72
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73
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74
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75
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76
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77
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79
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81
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88
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89
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90
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91
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92
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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98
- 10 38 1 0
99
- 11 39 1 0
100
- 13 40 1 0
101
- 13 41 1 0
102
- 18 42 1 0
103
- 19 43 1 0
104
- 22 44 1 0
105
- 23 45 1 1
106
- 24 46 1 0
107
- 24 47 1 0
108
- 25 48 1 0
109
- 25 49 1 0
110
- 28 50 1 0
111
- 31 51 1 0
112
- 32 52 1 0
113
- 32 53 1 0
114
- 32 54 1 0
115
- M END
116
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HVY_D16/1HVY_D16_ligands.sdf DELETED
@@ -1,288 +0,0 @@
1
- 1HVY_D16_E
2
- RDKit 3D
3
-
4
- 32 34 0 0 1 0 0 0 0 0999 V2000
5
- -0.3080 6.6200 19.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- -1.6030 6.6600 18.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -2.6410 5.8470 19.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -1.9470 7.4590 17.8800 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- -1.0230 8.2410 17.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -1.4230 9.0040 16.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
11
- 0.3250 8.2490 17.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 1.3180 9.0650 17.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 2.6760 9.0370 17.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 3.0090 8.1690 18.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.0100 7.3490 19.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 0.6580 7.3820 18.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.7660 9.9050 17.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 3.3900 10.8370 15.9090 N 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.0690 13.7040 17.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 1.8900 12.3420 17.6620 S 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.5740 11.9240 16.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 2.1710 12.8340 15.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 1.2730 13.8930 15.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 0.2530 14.5550 17.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 0.1360 14.2850 19.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- -0.3490 15.6000 17.3470 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- -1.2180 16.5590 18.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
28
- -0.5640 17.8810 18.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -0.6590 18.4840 19.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 0.4540 19.5100 19.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.4720 19.2220 20.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
32
- 0.3280 20.6200 19.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- -2.3990 16.8470 17.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.2490 16.7750 15.8980 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- -3.4760 17.1360 17.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
36
- 3.9310 10.5450 14.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1 2 1 0
38
- 1 12 1 0
39
- 2 3 1 0
40
- 2 4 2 0
41
- 4 5 1 0
42
- 5 6 2 0
43
- 5 7 1 0
44
- 7 8 1 0
45
- 7 12 2 0
46
- 8 9 2 0
47
- 9 10 1 0
48
- 9 13 1 0
49
- 10 11 2 0
50
- 11 12 1 0
51
- 13 14 1 0
52
- 14 17 1 0
53
- 14 32 1 0
54
- 15 16 1 0
55
- 15 19 2 0
56
- 15 20 1 0
57
- 16 17 1 0
58
- 17 18 2 0
59
- 18 19 1 0
60
- 20 21 2 0
61
- 20 22 1 0
62
- 22 23 1 0
63
- 23 24 1 6
64
- 23 29 1 0
65
- 24 25 1 0
66
- 25 26 1 0
67
- 26 27 2 0
68
- 26 28 1 0
69
- 29 30 2 0
70
- 29 31 1 0
71
- M END
72
- $$$$
73
- 1HVY_D16_H
74
- RDKit 3D
75
-
76
- 32 34 0 0 1 0 0 0 0 0999 V2000
77
- 7.9140 -9.5210 -16.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
78
- 6.9710 -8.6500 -16.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
79
- 7.3450 -7.5230 -17.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- 5.6550 -8.8230 -16.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
81
- 5.2390 -9.8540 -15.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 3.9000 -9.9560 -15.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- 6.1670 -10.7940 -15.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
84
- 5.7820 -11.9100 -14.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
85
- 6.7750 -12.8340 -13.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
86
- 8.1500 -12.6070 -14.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- 8.5380 -11.4970 -14.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
88
- 7.5570 -10.5800 -15.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- 6.4440 -14.0500 -13.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- 5.0080 -14.3100 -12.6730 N 0 0 0 0 0 0 0 0 0 0 0 0
91
- 2.8570 -15.4280 -15.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- 4.4410 -14.9970 -15.2820 S 0 0 0 0 0 0 0 0 0 0 0 0
93
- 4.0860 -14.7200 -13.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
94
- 2.7450 -14.9590 -13.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- 2.0160 -15.3820 -14.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
96
- 2.4390 -15.7830 -17.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- 3.2760 -15.7900 -17.9570 O 0 0 0 0 0 0 0 0 0 0 0 0
98
- 1.1570 -16.0880 -17.2350 N 0 0 0 0 0 0 0 0 0 0 0 0
99
- 0.5580 -16.4650 -18.5290 C 0 0 1 0 0 0 0 0 0 0 0 0
100
- 0.3820 -17.9600 -18.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- 0.9110 -18.6510 -19.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- 1.2750 -20.0800 -19.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
103
- 2.2770 -20.2940 -18.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
104
- 0.5680 -21.0080 -19.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
105
- -0.8170 -15.8220 -18.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- -1.4170 -15.6040 -17.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
107
- -1.2970 -15.5300 -19.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
108
- 4.6120 -14.1030 -11.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- 1 2 1 0
110
- 1 12 1 0
111
- 2 3 1 0
112
- 2 4 2 0
113
- 4 5 1 0
114
- 5 6 2 0
115
- 5 7 1 0
116
- 7 8 1 0
117
- 7 12 2 0
118
- 8 9 2 0
119
- 9 10 1 0
120
- 9 13 1 0
121
- 10 11 2 0
122
- 11 12 1 0
123
- 13 14 1 0
124
- 14 17 1 0
125
- 14 32 1 0
126
- 15 16 1 0
127
- 15 19 2 0
128
- 15 20 1 0
129
- 16 17 1 0
130
- 17 18 2 0
131
- 18 19 1 0
132
- 20 21 2 0
133
- 20 22 1 0
134
- 22 23 1 0
135
- 23 24 1 1
136
- 23 29 1 0
137
- 24 25 1 0
138
- 25 26 1 0
139
- 26 27 2 0
140
- 26 28 1 0
141
- 29 30 2 0
142
- 29 31 1 0
143
- M END
144
- $$$$
145
- 1HVY_D16_K
146
- RDKit 3D
147
-
148
- 32 34 0 0 1 0 0 0 0 0999 V2000
149
- 31.1500 40.8690 40.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
150
- 31.7850 41.0490 41.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
151
- 31.6700 42.3090 42.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
152
- 32.5510 40.0570 42.4820 N 0 0 0 0 0 0 0 0 0 0 0 0
153
- 32.6960 38.8650 41.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
154
- 33.5020 37.9320 42.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
155
- 32.0440 38.6160 40.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
156
- 32.1300 37.3810 39.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
157
- 31.4200 37.2110 38.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
158
- 30.6500 38.2930 38.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
159
- 30.5640 39.5210 38.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
160
- 31.2490 39.6970 40.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
161
- 31.4270 35.9340 37.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
162
- 32.1860 34.7790 38.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
163
- 30.5990 33.3220 41.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
164
- 30.3630 34.5390 40.4640 S 0 0 0 0 0 0 0 0 0 0 0 0
165
- 31.7790 34.1230 39.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
166
- 32.4290 33.0550 40.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
167
- 31.7250 32.5820 41.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
168
- 29.7320 33.0890 42.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
169
- 28.7340 33.8070 42.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
170
- 30.0570 32.0990 43.6060 N 0 0 0 0 0 0 0 0 0 0 0 0
171
- 29.3110 31.7050 44.8170 C 0 0 1 0 0 0 0 0 0 0 0 0
172
- 28.5810 30.3710 44.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
173
- 27.1750 30.1770 45.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
174
- 26.2880 29.9230 43.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
175
- 25.9080 30.8710 43.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
176
- 25.9550 28.7710 43.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
177
- 30.3330 31.5860 45.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
178
- 31.5160 31.2900 45.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
179
- 29.9620 31.7920 47.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
180
- 33.3910 34.3650 37.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
181
- 1 2 1 0
182
- 1 12 1 0
183
- 2 3 1 0
184
- 2 4 2 0
185
- 4 5 1 0
186
- 5 6 2 0
187
- 5 7 1 0
188
- 7 8 1 0
189
- 7 12 2 0
190
- 8 9 2 0
191
- 9 10 1 0
192
- 9 13 1 0
193
- 10 11 2 0
194
- 11 12 1 0
195
- 13 14 1 0
196
- 14 17 1 0
197
- 14 32 1 0
198
- 15 16 1 0
199
- 15 19 2 0
200
- 15 20 1 0
201
- 16 17 1 0
202
- 17 18 2 0
203
- 18 19 1 0
204
- 20 21 2 0
205
- 20 22 1 0
206
- 22 23 1 0
207
- 23 24 1 6
208
- 23 29 1 0
209
- 24 25 1 0
210
- 25 26 1 0
211
- 26 27 2 0
212
- 26 28 1 0
213
- 29 30 2 0
214
- 29 31 1 0
215
- M END
216
- $$$$
217
- 1HVY_D16_N
218
- RDKit 3D
219
-
220
- 32 34 0 0 1 0 0 0 0 0999 V2000
221
- 66.9780 39.8920 23.3300 N 0 0 0 0 0 0 0 0 0 0 0 0
222
- 67.3880 39.2730 24.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
223
- 67.7840 37.8630 24.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
224
- 67.4330 39.9620 25.6440 N 0 0 0 0 0 0 0 0 0 0 0 0
225
- 67.0840 41.2730 25.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
226
- 67.1330 41.8990 26.9260 O 0 0 0 0 0 0 0 0 0 0 0 0
227
- 66.6680 41.9700 24.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
228
- 66.3300 43.3470 24.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
229
- 65.9320 44.0100 23.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
230
- 65.8690 43.2550 22.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
231
- 66.2110 41.8680 22.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
232
- 66.6210 41.2130 23.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
233
- 65.5960 45.4730 23.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
234
- 65.7090 46.2410 24.5570 N 0 0 0 0 0 0 0 0 0 0 0 0
235
- 69.3670 46.7260 25.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
236
- 68.4770 46.0440 24.5450 S 0 0 0 0 0 0 0 0 0 0 0 0
237
- 66.9250 46.5230 25.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
238
- 67.0930 47.2120 26.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
239
- 68.5440 47.3340 26.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
240
- 70.8160 46.6910 25.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
241
- 71.4640 46.1100 25.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
242
- 71.4040 47.2920 26.9430 N 0 0 0 0 0 0 0 0 0 0 0 0
243
- 72.8700 47.3480 27.1840 C 0 0 1 0 0 0 0 0 0 0 0 0
244
- 73.5690 48.6320 26.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
245
- 73.1130 49.4580 25.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
246
- 74.2150 50.4540 25.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
247
- 74.8320 51.0630 26.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
248
- 74.4740 50.6460 23.9890 O 0 0 0 0 0 0 0 0 0 0 0 0
249
- 73.0750 47.2200 28.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
250
- 72.1410 47.5200 29.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
251
- 74.1640 46.8260 29.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
252
- 64.4420 46.6850 25.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
253
- 1 2 1 0
254
- 1 12 1 0
255
- 2 3 1 0
256
- 2 4 2 0
257
- 4 5 1 0
258
- 5 6 2 0
259
- 5 7 1 0
260
- 7 8 1 0
261
- 7 12 2 0
262
- 8 9 2 0
263
- 9 10 1 0
264
- 9 13 1 0
265
- 10 11 2 0
266
- 11 12 1 0
267
- 13 14 1 0
268
- 14 17 1 0
269
- 14 32 1 0
270
- 15 16 1 0
271
- 15 19 2 0
272
- 15 20 1 0
273
- 16 17 1 0
274
- 17 18 2 0
275
- 18 19 1 0
276
- 20 21 2 0
277
- 20 22 1 0
278
- 22 23 1 0
279
- 23 24 1 1
280
- 23 29 1 0
281
- 24 25 1 0
282
- 25 26 1 0
283
- 26 27 2 0
284
- 26 28 1 0
285
- 29 30 2 0
286
- 29 31 1 0
287
- M END
288
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HVY_D16/1HVY_D16_protein.pdb DELETED
The diff for this file is too large to render. See raw diff
 
posex_set/astex_diverse_set/1HWI_115/1HWI_115.json DELETED
@@ -1,27 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": [
6
- "AA",
7
- "BB",
8
- "CC",
9
- "DD"
10
- ],
11
- "sequence": "GAMASSVLVTQEPEIELPREPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGHLVKSHMIHNRSKINLQDLQGACTKKTA"
12
- }
13
- },
14
- {
15
- "ligand": {
16
- "id": "Z",
17
- "smiles": "CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21"
18
- }
19
- }
20
- ],
21
- "name": "1HWI_115",
22
- "modelSeeds": [
23
- 42
24
- ],
25
- "dialect": "alphafold3",
26
- "version": 1
27
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HWI_115/1HWI_115_ligand.sdf DELETED
@@ -1,68 +0,0 @@
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- 1HWI_115_E
2
- RDKit 3D
3
-
4
- 30 32 0 0 1 0 0 0 0 0999 V2000
5
- 18.4010 -24.9180 16.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 17.9490 -25.1160 15.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 16.7230 -25.7930 15.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 15.9800 -26.2550 16.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 16.4590 -26.0420 17.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 17.6720 -25.3710 17.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 19.7110 -24.1830 16.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 19.8850 -24.0340 15.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 18.7880 -24.6130 14.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
14
- 21.8730 -24.2130 19.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 21.0480 -24.6580 18.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 20.5850 -23.7380 17.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 20.9500 -22.3800 17.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 21.7680 -21.9450 18.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 22.2310 -22.8600 19.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 23.0340 -22.4250 20.7080 F 0 0 0 0 0 0 0 0 0 0 0 0
21
- 23.3240 -17.1500 16.8110 O 0 0 0 0 0 0 0 0 0 0 0 0
22
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23
- 23.6280 -20.2010 15.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
24
- 22.3490 -17.7280 16.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 22.2800 -18.2610 14.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 22.3680 -19.7910 14.8180 C 0 0 1 0 0 0 0 0 0 0 0 0
27
- 22.2860 -20.2600 13.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 22.3530 -21.7860 13.2180 C 0 0 1 0 0 0 0 0 0 0 0 0
29
- 21.0790 -22.4250 13.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 20.9810 -23.3940 14.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 18.6060 -24.3980 12.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 18.5490 -25.7280 12.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 17.3550 -23.5350 12.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 22.5660 -22.0540 11.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- 1 2 1 0
36
- 1 7 1 0
37
- 1 6 2 0
38
- 2 9 1 0
39
- 2 3 2 0
40
- 3 4 1 0
41
- 4 5 2 0
42
- 5 6 1 0
43
- 7 8 2 0
44
- 7 12 1 0
45
- 8 9 1 0
46
- 8 26 1 0
47
- 9 27 1 0
48
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50
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52
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53
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58
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61
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62
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63
- 24 25 1 0
64
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65
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66
- 27 29 1 0
67
- M END
68
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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67
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68
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70
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72
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120
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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68
- $$$$
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70
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71
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72
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132
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133
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134
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135
- M END
136
- $$$$
137
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138
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139
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140
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204
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206
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207
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208
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262
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263
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264
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265
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266
- 24 30 1 6
267
- 24 25 1 0
268
- 25 26 2 0
269
- 27 28 1 0
270
- 27 29 1 0
271
- M END
272
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HWI_115/1HWI_115_protein.pdb DELETED
The diff for this file is too large to render. See raw diff
 
posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA.json DELETED
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- {
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- "sequences": [
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- {
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- "protein": {
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- "id": "AA",
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- "sequence": "CQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLATYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKPVLHIYRLVLEKVNNCVRPSKLHPAGYLTSAAHKASQSLLDPLDKFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQCGTPEEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPEVCPMETAAYVSSHSS"
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- }
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- },
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- {
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- "ligand": {
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- "id": "Z",
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- "smiles": "O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O"
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- }
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- }
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- ],
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- "name": "1HWW_SWA",
17
- "modelSeeds": [
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- 42
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- ],
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- "dialect": "alphafold3",
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- "version": 1
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- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_ligand.sdf DELETED
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- 1HWW_SWA_D
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- RDKit 3D
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-
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- 31.0850 66.8500 6.1040 C 0 0 1 0 0 0 0 0 0 0 0 0
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- 31.6160 67.9930 5.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
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- 5 6 1 0
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- 8 9 1 0
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- 9 10 1 6
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- 9 11 1 0
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- 11 12 1 6
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- M END
31
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_ligand_start_conf.sdf DELETED
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- 1HWW_SWA_D
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- RDKit 3D
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-
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- -2.2099 -0.0013 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 1.5853 0.8795 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 2.3131 -0.1850 -0.2272 C 0 0 1 0 0 0 0 0 0 0 0 0
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- 2.9537 0.3454 0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0
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- 1.2349 -1.1077 0.2321 C 0 0 1 0 0 0 0 0 0 0 0 0
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- 8 22 1 0
55
- 8 23 1 0
56
- 9 24 1 6
57
- 10 25 1 0
58
- 11 26 1 1
59
- 12 27 1 0
60
- M END
61
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_ligands.sdf DELETED
@@ -1,31 +0,0 @@
1
- 1HWW_SWA_D
2
- RDKit 3D
3
-
4
- 12 13 0 0 1 0 0 0 0 0999 V2000
5
- 31.0850 66.8500 6.1040 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- 31.6160 67.9930 5.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
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- 31.2910 67.0030 7.6490 C 0 0 1 0 0 0 0 0 0 0 0 0
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- 30.7310 65.8070 8.3070 N 0 0 0 0 0 0 0 0 0 0 0 0
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- 29.2560 65.6700 8.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 28.9520 65.4970 6.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 29.5540 66.6860 5.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 31.2840 65.7130 9.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 32.6480 66.4480 9.5970 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 33.7150 65.5340 9.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
15
- 32.7550 67.0820 8.1610 C 0 0 1 0 0 0 0 0 0 0 0 0
16
- 33.6410 66.3140 7.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
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- 1 2 1 6
18
- 1 3 1 0
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- 5 6 1 0
25
- 6 7 1 0
26
- 8 9 1 0
27
- 9 10 1 6
28
- 9 11 1 0
29
- 11 12 1 6
30
- M END
31
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_protein.pdb DELETED
The diff for this file is too large to render. See raw diff