Add batch 30
Browse files- 6ten/6ten_af2_apo_protein.pdb +0 -0
- 6ten/6ten_af2_holo_ligand.sdf +90 -0
- 6ten/6ten_af2_holo_protein.pdb +0 -0
- 6ueg/6ueg_af2_apo_protein.pdb +0 -0
- 6ueg/6ueg_af2_holo_ligand.sdf +51 -0
- 6ueg/6ueg_af2_holo_protein.pdb +0 -0
- 6ufn/6ufn_af2_apo_protein.pdb +0 -0
- 6ufn/6ufn_af2_holo_ligand.sdf +34 -0
- 6ufn/6ufn_af2_holo_protein.pdb +0 -0
- 6ufo/6ufo_af2_apo_protein.pdb +0 -0
- 6ufo/6ufo_af2_holo_ligand.sdf +38 -0
- 6ufo/6ufo_af2_holo_protein.pdb +0 -0
- 6uhu/6uhu_af2_apo_protein.pdb +0 -0
- 6uhu/6uhu_af2_holo_ligand.sdf +34 -0
- 6uhu/6uhu_af2_holo_protein.pdb +0 -0
- 6uhv/6uhv_af2_apo_protein.pdb +0 -0
- 6uhv/6uhv_af2_holo_ligand.sdf +34 -0
- 6uhv/6uhv_af2_holo_protein.pdb +0 -0
- 6uii/6uii_af2_apo_protein.pdb +0 -0
- 6uii/6uii_af2_holo_ligand.sdf +28 -0
- 6uii/6uii_af2_holo_protein.pdb +0 -0
- 6uil/6uil_af2_apo_protein.pdb +0 -0
- 6uil/6uil_af2_holo_ligand.sdf +40 -0
- 6uil/6uil_af2_holo_protein.pdb +0 -0
- 6uim/6uim_af2_apo_protein.pdb +0 -0
- 6uim/6uim_af2_holo_ligand.sdf +34 -0
- 6uim/6uim_af2_holo_protein.pdb +0 -0
- 6uvp/6uvp_af2_apo_protein.pdb +0 -0
- 6uvp/6uvp_af2_holo_ligand.sdf +55 -0
- 6uvp/6uvp_af2_holo_protein.pdb +0 -0
- 6uvv/6uvv_af2_apo_protein.pdb +0 -0
- 6uvv/6uvv_af2_holo_ligand.sdf +48 -0
- 6uvv/6uvv_af2_holo_protein.pdb +0 -0
6ten/6ten_af2_apo_protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6ten/6ten_af2_holo_ligand.sdf
ADDED
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@@ -0,0 +1,90 @@
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| 1 |
+
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| 2 |
+
RDKit 3D
|
| 3 |
+
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| 4 |
+
40 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.7269 -9.5101 -9.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
5.5836 -10.0531 -9.8850 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.6981 -9.2000 -10.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.8756 -9.6582 -11.5367 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.0331 -8.8176 -12.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.2384 -9.2773 -13.1857 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.9750 -7.5109 -11.8356 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.7908 -7.0454 -10.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.7302 -5.7501 -10.5089 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
4.4656 -5.1491 -9.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
5.8398 -5.4268 -9.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
6.5593 -4.6817 -8.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
8.2769 -5.0325 -8.1571 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
8.9283 -3.6974 -8.8721 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
8.5288 -5.0534 -6.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
8.6689 -6.1588 -8.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.9313 -3.6890 -7.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.5684 -3.4327 -7.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.8339 -4.1518 -8.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.5166 -3.9447 -8.9614 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.7532 -2.8591 -8.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.0763 -1.4693 -8.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.2106 -1.2315 -10.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.4944 0.0680 -10.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
2.7066 1.1641 -9.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.6926 0.8981 -8.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.3429 -0.3576 -8.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
2.3616 -0.3832 -6.7275 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
2.5726 1.0081 -6.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1.5297 1.4574 -5.7074 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.6372 1.0343 -5.5936 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
2.8628 1.8526 -7.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
0.2532 -3.0792 -8.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.1847 -3.5346 -9.7778 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.5097 -3.6874 -10.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.4903 -3.3473 -9.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.0792 -2.8786 -7.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.7080 -2.7220 -7.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-0.1972 -2.1500 -6.0489 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.6134 -7.8958 -10.2141 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
19 18 1 0
|
| 46 |
+
19 10 2 0
|
| 47 |
+
20 19 1 0
|
| 48 |
+
18 17 2 0
|
| 49 |
+
17 12 1 0
|
| 50 |
+
21 22 1 0
|
| 51 |
+
21 33 1 0
|
| 52 |
+
21 20 1 0
|
| 53 |
+
22 27 1 0
|
| 54 |
+
22 23 2 0
|
| 55 |
+
27 26 2 0
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| 56 |
+
27 28 1 0
|
| 57 |
+
26 25 1 0
|
| 58 |
+
26 32 1 0
|
| 59 |
+
25 24 2 0
|
| 60 |
+
24 23 1 0
|
| 61 |
+
33 38 1 0
|
| 62 |
+
33 34 2 0
|
| 63 |
+
38 37 2 0
|
| 64 |
+
38 39 1 0
|
| 65 |
+
37 36 1 0
|
| 66 |
+
36 35 2 0
|
| 67 |
+
35 34 1 0
|
| 68 |
+
28 29 1 0
|
| 69 |
+
29 32 1 0
|
| 70 |
+
29 30 1 0
|
| 71 |
+
29 31 1 0
|
| 72 |
+
12 11 2 0
|
| 73 |
+
12 13 1 0
|
| 74 |
+
11 10 1 0
|
| 75 |
+
10 9 1 0
|
| 76 |
+
9 8 1 0
|
| 77 |
+
13 15 2 0
|
| 78 |
+
13 16 2 0
|
| 79 |
+
13 14 1 0
|
| 80 |
+
8 7 1 0
|
| 81 |
+
8 40 2 0
|
| 82 |
+
7 5 2 0
|
| 83 |
+
5 4 1 0
|
| 84 |
+
5 6 1 0
|
| 85 |
+
4 3 2 0
|
| 86 |
+
3 40 1 0
|
| 87 |
+
3 2 1 0
|
| 88 |
+
2 1 1 0
|
| 89 |
+
M END
|
| 90 |
+
$$$$
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6ten/6ten_af2_holo_protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6ueg/6ueg_af2_apo_protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6ueg/6ueg_af2_holo_ligand.sdf
ADDED
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@@ -0,0 +1,51 @@
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| 1 |
+
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| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
22 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
13.0209 12.6628 5.2093 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
12.0374 12.3173 4.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
12.3710 11.7413 3.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
10.5440 12.6696 4.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
10.1098 13.4986 5.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
8.9451 14.2895 5.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
8.5217 15.3334 6.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
7.5252 16.0138 6.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
9.3357 15.4956 7.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
8.5855 14.2314 8.7156 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
6.8063 14.6072 8.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
6.4524 14.7413 10.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
5.9905 13.4584 11.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.5143 13.5234 12.3200 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
6.0761 12.3278 10.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
8.1309 14.1274 4.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.7480 14.4826 4.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.9834 14.3070 2.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
6.5993 13.7791 1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
7.9595 13.4285 1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.7371 13.5993 2.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
10.1774 13.2383 3.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
12 13 1 0
|
| 28 |
+
13 15 1 0
|
| 29 |
+
13 14 2 0
|
| 30 |
+
18 19 2 0
|
| 31 |
+
17 18 1 0
|
| 32 |
+
20 19 1 0
|
| 33 |
+
21 20 2 0
|
| 34 |
+
16 21 1 0
|
| 35 |
+
21 22 1 0
|
| 36 |
+
16 17 2 0
|
| 37 |
+
6 16 1 0
|
| 38 |
+
6 5 1 0
|
| 39 |
+
7 6 1 0
|
| 40 |
+
5 4 1 0
|
| 41 |
+
4 22 1 0
|
| 42 |
+
4 2 1 0
|
| 43 |
+
2 3 2 0
|
| 44 |
+
2 1 1 0
|
| 45 |
+
7 8 2 0
|
| 46 |
+
9 7 1 0
|
| 47 |
+
10 9 1 0
|
| 48 |
+
11 10 1 0
|
| 49 |
+
11 12 1 0
|
| 50 |
+
M END
|
| 51 |
+
$$$$
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6ueg/6ueg_af2_holo_protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6ufn/6ufn_af2_apo_protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6ufn/6ufn_af2_holo_ligand.sdf
ADDED
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@@ -0,0 +1,34 @@
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| 1 |
+
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| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
14 13 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.4667 4.3270 -18.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.7588 3.4219 -19.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
2.6833 2.1097 -18.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
1.4591 3.8634 -19.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.4900 3.3776 -20.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.7151 2.7137 -21.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.6244 2.0783 -22.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.9421 1.9134 -24.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.5329 0.7769 -24.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.3675 1.0442 -26.3639 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.0333 0.6857 -26.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.8372 1.2382 -28.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.4049 1.7996 -28.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.0627 1.8299 -29.9871 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
11 12 1 0
|
| 20 |
+
10 11 1 0
|
| 21 |
+
12 13 1 0
|
| 22 |
+
13 14 1 0
|
| 23 |
+
2 1 1 0
|
| 24 |
+
5 2 1 0
|
| 25 |
+
2 3 1 0
|
| 26 |
+
2 4 1 0
|
| 27 |
+
6 5 1 0
|
| 28 |
+
7 6 1 0
|
| 29 |
+
8 7 1 0
|
| 30 |
+
9 8 1 0
|
| 31 |
+
9 10 1 0
|
| 32 |
+
M CHG 2 10 1 14 1
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| 33 |
+
M END
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| 34 |
+
$$$$
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6ufn/6ufn_af2_holo_protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6ufo/6ufo_af2_apo_protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6ufo/6ufo_af2_holo_ligand.sdf
ADDED
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@@ -0,0 +1,38 @@
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| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
16 15 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.9716 4.1801 -16.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
4.0389 4.3607 -18.2709 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
2.7806 4.5680 -18.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.3793 3.2564 -19.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.0720 3.3664 -20.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.5355 2.1197 -18.8394 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.4247 3.2359 -20.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.2893 2.0114 -21.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.1320 2.3656 -23.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.7336 1.3438 -24.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.6963 0.7199 -25.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.9500 1.0626 -26.6098 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.7467 0.8730 -27.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.7106 -0.5358 -28.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.1307 -0.5451 -29.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.2770 -1.4524 -29.9020 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
10 11 1 0
|
| 22 |
+
9 10 1 0
|
| 23 |
+
11 12 1 0
|
| 24 |
+
13 14 1 0
|
| 25 |
+
12 13 1 0
|
| 26 |
+
14 15 1 0
|
| 27 |
+
15 16 1 0
|
| 28 |
+
2 1 1 0
|
| 29 |
+
4 3 1 0
|
| 30 |
+
3 2 1 0
|
| 31 |
+
7 4 1 0
|
| 32 |
+
4 5 1 0
|
| 33 |
+
4 6 1 0
|
| 34 |
+
8 7 1 0
|
| 35 |
+
8 9 1 0
|
| 36 |
+
M CHG 2 12 1 16 1
|
| 37 |
+
M END
|
| 38 |
+
$$$$
|
6ufo/6ufo_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6uhu/6uhu_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6uhu/6uhu_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,34 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
14 13 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.1704 3.3819 -27.9659 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 6 |
+
0.1415 2.8789 -28.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.0689 2.7356 -27.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
1.8588 1.4387 -27.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.2155 1.3585 -26.5481 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 10 |
+
3.4555 0.9248 -25.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.8643 1.7669 -24.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.7429 1.9070 -22.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.9499 2.3411 -21.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.6056 3.3343 -20.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.7589 3.5893 -19.3529 B 0 0 0 0 0 4 0 0 0 0 0 0
|
| 16 |
+
3.1295 4.8596 -18.7299 O 0 0 0 0 0 3 0 0 0 0 0 0
|
| 17 |
+
1.3206 3.6519 -19.6780 O 0 0 0 0 0 3 0 0 0 0 0 0
|
| 18 |
+
2.9682 2.5087 -18.3798 O 0 0 0 0 0 3 0 0 0 0 0 0
|
| 19 |
+
10 11 1 0
|
| 20 |
+
9 10 1 0
|
| 21 |
+
11 12 1 0
|
| 22 |
+
11 14 1 0
|
| 23 |
+
3 2 1 0
|
| 24 |
+
2 1 1 0
|
| 25 |
+
4 3 1 0
|
| 26 |
+
5 4 1 0
|
| 27 |
+
7 6 1 0
|
| 28 |
+
6 5 1 0
|
| 29 |
+
8 7 1 0
|
| 30 |
+
8 9 1 0
|
| 31 |
+
11 13 1 0
|
| 32 |
+
M CHG 6 1 1 5 1 11 -1 12 1 13 1 14 1
|
| 33 |
+
M END
|
| 34 |
+
$$$$
|
6uhu/6uhu_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6uhv/6uhv_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6uhv/6uhv_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,34 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
14 13 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.6777 -0.9032 -27.9295 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.4458 -1.4682 -28.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.3108 -1.6689 -27.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.8282 -0.6051 -27.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.4168 -0.3025 -26.2403 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.3487 0.8768 -26.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.3098 0.8989 -25.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.2565 2.2248 -24.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.1904 2.0321 -22.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.6779 3.2796 -21.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.1833 3.0424 -20.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.9911 3.3944 -20.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.9843 2.4561 -19.4294 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.3932 2.2919 -18.1391 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
3 2 1 0
|
| 20 |
+
2 1 1 0
|
| 21 |
+
4 3 1 0
|
| 22 |
+
5 4 1 0
|
| 23 |
+
6 7 1 0
|
| 24 |
+
6 5 1 0
|
| 25 |
+
7 8 1 0
|
| 26 |
+
8 9 1 0
|
| 27 |
+
9 10 1 0
|
| 28 |
+
10 11 1 0
|
| 29 |
+
11 13 1 0
|
| 30 |
+
11 12 2 0
|
| 31 |
+
13 14 1 0
|
| 32 |
+
M CHG 2 1 1 5 1
|
| 33 |
+
M END
|
| 34 |
+
$$$$
|
6uhv/6uhv_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6uii/6uii_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6uii/6uii_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,28 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
11 10 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.0362 1.8364 -28.9529 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.3639 1.8861 -28.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.5867 0.9398 -27.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.9790 1.1276 -26.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.9496 0.8475 -25.1704 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
3.6321 1.9038 -24.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.4249 1.6662 -22.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.6496 2.8081 -22.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.4181 2.6023 -20.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.8882 3.7842 -20.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.3900 3.4632 -18.5157 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3 2 1 0
|
| 17 |
+
2 1 1 0
|
| 18 |
+
4 3 1 0
|
| 19 |
+
5 4 1 0
|
| 20 |
+
6 7 1 0
|
| 21 |
+
6 5 1 0
|
| 22 |
+
7 8 1 0
|
| 23 |
+
8 9 1 0
|
| 24 |
+
9 10 1 0
|
| 25 |
+
10 11 1 0
|
| 26 |
+
M CHG 2 1 1 5 1
|
| 27 |
+
M END
|
| 28 |
+
$$$$
|
6uii/6uii_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6uil/6uil_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6uil/6uil_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,40 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
17 16 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.0857 1.5740 -28.9427 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.3418 1.3625 -29.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.2337 1.5507 -27.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.3189 0.4596 -27.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.3774 0.8805 -26.7748 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
3.0729 0.5699 -25.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.8978 1.8572 -24.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.3447 1.7146 -23.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.4676 2.5093 -22.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.2502 3.1708 -20.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.4578 3.3191 -19.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.1702 3.7604 -19.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.4485 2.1295 -18.8468 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.1518 4.4147 -18.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.5987 4.3686 -17.3348 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
4.4605 4.2257 -18.3620 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
3.0131 5.6802 -18.9555 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3 2 1 0
|
| 23 |
+
2 1 1 0
|
| 24 |
+
4 3 1 0
|
| 25 |
+
5 4 1 0
|
| 26 |
+
6 7 1 0
|
| 27 |
+
6 5 1 0
|
| 28 |
+
7 8 1 0
|
| 29 |
+
8 9 1 0
|
| 30 |
+
9 10 1 0
|
| 31 |
+
10 11 1 0
|
| 32 |
+
11 14 1 0
|
| 33 |
+
11 12 1 0
|
| 34 |
+
11 13 1 0
|
| 35 |
+
14 15 1 0
|
| 36 |
+
14 16 1 0
|
| 37 |
+
14 17 1 0
|
| 38 |
+
M CHG 2 1 1 5 1
|
| 39 |
+
M END
|
| 40 |
+
$$$$
|
6uil/6uil_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6uim/6uim_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6uim/6uim_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,34 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
14 13 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1670 -1.0130 -28.7646 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.0773 -1.5314 -27.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.7249 -1.3423 -28.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.4324 -1.4717 -27.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.1911 -0.1988 -27.5759 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.2435 -0.1255 -26.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.5682 1.3482 -26.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.4082 1.5014 -24.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6708 2.2567 -23.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.4636 2.3139 -22.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.6680 2.9096 -21.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.4478 2.9543 -21.4845 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.4132 3.4551 -20.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.3769 3.3177 -18.8425 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
10 11 1 0
|
| 20 |
+
9 10 1 0
|
| 21 |
+
11 13 1 0
|
| 22 |
+
11 12 2 0
|
| 23 |
+
13 14 1 0
|
| 24 |
+
3 2 1 0
|
| 25 |
+
2 1 1 0
|
| 26 |
+
4 3 1 0
|
| 27 |
+
5 4 1 0
|
| 28 |
+
7 6 1 0
|
| 29 |
+
6 5 1 0
|
| 30 |
+
8 7 1 0
|
| 31 |
+
8 9 1 0
|
| 32 |
+
M CHG 2 1 1 5 1
|
| 33 |
+
M END
|
| 34 |
+
$$$$
|
6uim/6uim_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6uvp/6uvp_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6uvp/6uvp_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 26 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.2026 -1.1571 -2.8606 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.2841 -2.3312 -3.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.9134 -2.4610 -4.3659 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
1.3382 -3.6597 -5.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.2693 -3.7751 -6.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.0914 -4.8845 -7.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-0.9316 -4.6366 -6.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.2878 -4.1627 -6.2640 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.3405 -4.7604 -6.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.2438 -5.7464 -7.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.6805 -4.1313 -6.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-5.8301 -4.9232 -6.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-7.0467 -4.2825 -6.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-7.0680 -2.9123 -6.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-8.1562 -2.2049 -6.0589 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-5.8814 -2.2251 -6.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.7061 -2.8220 -6.5242 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.7097 -3.3322 -5.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.6668 -3.5783 -4.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.2411 -4.8558 -4.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.7220 -4.8333 -4.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.2830 -4.8774 -2.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.0462 -3.6810 -2.1520 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
9 11 1 0
|
| 29 |
+
9 10 2 0
|
| 30 |
+
8 9 1 0
|
| 31 |
+
3 2 1 0
|
| 32 |
+
2 23 1 0
|
| 33 |
+
2 1 2 0
|
| 34 |
+
13 14 1 0
|
| 35 |
+
12 13 2 0
|
| 36 |
+
11 12 1 0
|
| 37 |
+
11 17 2 0
|
| 38 |
+
16 14 2 0
|
| 39 |
+
14 15 1 0
|
| 40 |
+
17 16 1 0
|
| 41 |
+
7 8 1 0
|
| 42 |
+
6 7 1 0
|
| 43 |
+
5 7 1 0
|
| 44 |
+
5 6 1 0
|
| 45 |
+
4 5 1 0
|
| 46 |
+
4 3 1 0
|
| 47 |
+
4 18 1 0
|
| 48 |
+
4 21 1 0
|
| 49 |
+
18 19 1 0
|
| 50 |
+
19 20 1 0
|
| 51 |
+
20 21 1 0
|
| 52 |
+
21 22 1 0
|
| 53 |
+
22 23 1 0
|
| 54 |
+
M END
|
| 55 |
+
$$$$
|
6uvp/6uvp_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6uvv/6uvv_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6uvv/6uvv_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,48 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
20 22 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-6.7868 -2.4590 -5.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-5.6670 -3.1637 -6.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.5543 -4.5889 -6.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.2985 -5.2578 -6.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.1181 -4.5704 -6.2160 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.8646 -4.7461 -6.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.5900 -5.6033 -7.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.8445 -3.7884 -6.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.2715 -3.3401 -7.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.5948 -4.2203 -6.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.3984 -3.6373 -4.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.8253 -3.2586 -5.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.5608 -3.3203 -4.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.8997 -4.1944 -3.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.6494 -4.6806 -3.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.4768 -4.9562 -2.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.1877 -3.4860 -2.0537 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.1285 -2.2122 -3.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.3244 -1.0060 -2.8421 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
0.8024 -2.3930 -4.3233 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
6 7 2 0
|
| 26 |
+
10 8 1 0
|
| 27 |
+
11 10 1 0
|
| 28 |
+
10 9 1 0
|
| 29 |
+
13 14 1 0
|
| 30 |
+
12 13 1 0
|
| 31 |
+
8 6 1 0
|
| 32 |
+
9 8 1 0
|
| 33 |
+
2 1 1 0
|
| 34 |
+
6 5 1 0
|
| 35 |
+
5 4 1 0
|
| 36 |
+
4 3 1 0
|
| 37 |
+
3 2 1 0
|
| 38 |
+
11 20 1 0
|
| 39 |
+
11 15 1 0
|
| 40 |
+
11 12 1 0
|
| 41 |
+
20 18 1 0
|
| 42 |
+
18 19 2 0
|
| 43 |
+
18 17 1 0
|
| 44 |
+
17 16 1 0
|
| 45 |
+
16 15 1 0
|
| 46 |
+
15 14 1 0
|
| 47 |
+
M END
|
| 48 |
+
$$$$
|
6uvv/6uvv_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|