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Add batch 39

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  1. 1axr/1axr_ligand.mol2 +67 -0
  2. 1axr/1axr_ligand.sdf +57 -0
  3. 1axr/1axr_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1axr/1axr_protein_processed_fix.pdb +0 -0
  5. 1d6s/1d6s_ligand.mol2 +96 -0
  6. 1d6s/1d6s_ligand.sdf +92 -0
  7. 1d6s/1d6s_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1d6s/1d6s_protein_processed_fix.pdb +0 -0
  9. 1d8f/1d8f_ligand.mol2 +126 -0
  10. 1d8f/1d8f_ligand.sdf +116 -0
  11. 1d8f/1d8f_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1d8f/1d8f_protein_processed_fix.pdb +0 -0
  13. 1g2a/1g2a_ligand.mol2 +140 -0
  14. 1g2a/1g2a_ligand.sdf +130 -0
  15. 1g2a/1g2a_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1g2a/1g2a_protein_processed_fix.pdb +0 -0
  17. 1hvh/1hvh_ligand.mol2 +186 -0
  18. 1hvh/1hvh_ligand.sdf +178 -0
  19. 1hvh/1hvh_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1hvh/1hvh_protein_processed_fix.pdb +0 -0
  21. 1p2a/1p2a_ligand.mol2 +97 -0
  22. 1p2a/1p2a_ligand.sdf +85 -0
  23. 1p2a/1p2a_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1p2a/1p2a_protein_processed_fix.pdb +0 -0
  25. 1pg2/1pg2_ligand.mol2 +55 -0
  26. 1pg2/1pg2_ligand.sdf +47 -0
  27. 1pg2/1pg2_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1pg2/1pg2_protein_processed_fix.pdb +0 -0
  29. 1rry/1rry_ligand.mol2 +60 -0
  30. 1rry/1rry_ligand.sdf +50 -0
  31. 1rry/1rry_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1rry/1rry_protein_processed_fix.pdb +0 -0
  33. 1vwn/1vwn_ligand.mol2 +209 -0
  34. 1vwn/1vwn_ligand.sdf +199 -0
  35. 1vwn/1vwn_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1vwn/1vwn_protein_processed_fix.pdb +0 -0
  37. 1wcq/1wcq_ligand.mol2 +94 -0
  38. 1wcq/1wcq_ligand.sdf +86 -0
  39. 1wcq/1wcq_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1wcq/1wcq_protein_processed_fix.pdb +0 -0
  41. 1yfz/1yfz_ligand.mol2 +86 -0
  42. 1yfz/1yfz_ligand.sdf +80 -0
  43. 1yfz/1yfz_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 1yfz/1yfz_protein_processed_fix.pdb +0 -0
  45. 1yy4/1yy4_ligand.mol2 +78 -0
  46. 1yy4/1yy4_ligand.sdf +68 -0
  47. 1yy4/1yy4_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 1yy4/1yy4_protein_processed_fix.pdb +0 -0
  49. 2ca8/2ca8_ligand.mol2 +87 -0
  50. 2ca8/2ca8_ligand.sdf +81 -0
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1axr/1axr_ligand.sdf ADDED
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1axr/1axr_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1axr/1axr_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1d6s/1d6s_ligand.mol2 ADDED
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1d6s/1d6s_ligand.sdf ADDED
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+ $$$$
1d6s/1d6s_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1d6s/1d6s_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1d8f/1d8f_ligand.mol2 ADDED
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+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
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+ ###
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+
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1d8f/1d8f_protein_processed_fix.pdb ADDED
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+ $$$$
1rry/1rry_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1rry/1rry_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1vwn/1vwn_ligand.mol2 ADDED
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+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
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+ ###
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1yfz/1yfz_protein_processed_fix.pdb ADDED
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37
+ 25 H6 26.0837 36.3418 38.4679 H 1 4NA 0.0596
38
+ 26 H7 24.1459 36.0380 40.0256 H 1 4NA 0.0547
39
+ 27 H8 26.8945 35.4016 43.3495 H 1 4NA 0.0547
40
+ 28 H9 28.8446 35.7051 41.7936 H 1 4NA 0.0596
41
+ 29 H10 24.3402 34.6717 43.0218 H 1 4NA 0.2488
42
+ 30 H11 34.3359 36.9591 35.0321 H 1 4NA 0.2492
43
+ @<TRIPOS>BOND
44
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45
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46
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47
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49
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+ @<TRIPOS>SUBSTRUCTURE
77
+ 1 4NA 1
78
+
1yy4/1yy4_ligand.sdf ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1yy4_ligand
2
+ -I-interpret-
3
+
4
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31
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35
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+ 16 28 1 0 0 0
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+ 17 29 1 0 0 0
66
+ 19 30 1 0 0 0
67
+ M END
68
+ $$$$
1yy4/1yy4_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1yy4/1yy4_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ca8/2ca8_ligand.mol2 ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2ca8_ligand
7
+ 36 35 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O12 3.0620 13.7770 43.1150 O.co2 1 GSH -0.5643
14
+ 2 C1 2.4810 12.6830 43.3080 C.2 1 GSH 0.0846
15
+ 3 O11 1.3950 12.4470 42.7320 O.co2 1 GSH -0.5643
16
+ 4 CA1 2.9750 11.5810 44.2050 C.3 1 GSH 0.0304
17
+ 5 N1 2.3080 11.7480 45.4910 N.4 1 GSH 0.2328
18
+ 6 CB1 4.4960 11.3880 44.3380 C.3 1 GSH 0.0193
19
+ 7 CG1 5.2740 11.5260 43.0410 C.3 1 GSH 0.0441
20
+ 8 CD1 6.2530 10.3940 42.8220 C.2 1 GSH 0.1785
21
+ 9 OE1 6.0640 9.1260 43.3980 O.2 1 GSH -0.3969
22
+ 10 N2 7.2810 10.6760 42.0320 N.am 1 GSH -0.2648
23
+ 11 CA2 8.1550 9.6890 41.4380 C.3 1 GSH 0.1395
24
+ 12 CB2 7.9220 9.5420 39.9430 C.3 1 GSH 0.0311
25
+ 13 SG2 6.2420 8.9890 39.5710 S.3 1 GSH -0.1735
26
+ 14 C2 9.5330 10.2040 41.5850 C.2 1 GSH 0.2039
27
+ 15 O2 9.6970 11.5960 41.4990 O.2 1 GSH -0.3944
28
+ 16 N3 10.5000 9.3110 41.7800 N.am 1 GSH -0.2722
29
+ 17 CA3 11.8710 9.5590 41.3660 C.3 1 GSH 0.0833
30
+ 18 C3 12.6540 10.1250 42.5210 C.2 1 GSH 0.0570
31
+ 19 O31 13.7860 10.6260 42.3610 O.co2 1 GSH -0.5669
32
+ 20 O32 12.1630 10.1010 43.6650 O.co2 1 GSH -0.5669
33
+ 21 H1 2.6058 10.6417 43.7676 H 1 GSH 0.1026
34
+ 22 H2 2.6132 11.0254 46.1241 H 1 GSH 0.2010
35
+ 23 H3 1.3103 11.6831 45.3630 H 1 GSH 0.2010
36
+ 24 H4 2.5395 12.6508 45.8749 H 1 GSH 0.2010
37
+ 25 H5 4.6787 10.3807 44.7405 H 1 GSH 0.0363
38
+ 26 H6 4.8753 12.1400 45.0456 H 1 GSH 0.0363
39
+ 27 H7 5.8320 12.4736 43.0649 H 1 GSH 0.0505
40
+ 28 H8 4.5612 11.5412 42.2034 H 1 GSH 0.0505
41
+ 29 H9 7.4642 11.6388 41.8334 H 1 GSH 0.1883
42
+ 30 H10 8.0312 8.7190 41.9417 H 1 GSH 0.0808
43
+ 31 H11 8.6349 8.8059 39.5431 H 1 GSH 0.0422
44
+ 32 H12 8.0905 10.5157 39.4598 H 1 GSH 0.0422
45
+ 33 H13 6.1305 8.9049 38.5727 H 1 GSH 0.1019
46
+ 34 H14 10.2768 8.4435 42.2246 H 1 GSH 0.1873
47
+ 35 H15 11.8774 10.2771 40.5328 H 1 GSH 0.0689
48
+ 36 H16 12.3312 8.6147 41.0398 H 1 GSH 0.0689
49
+ @<TRIPOS>BOND
50
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51
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52
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53
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54
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55
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56
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57
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58
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63
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65
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70
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81
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82
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83
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84
+ 35 17 36 1
85
+ @<TRIPOS>SUBSTRUCTURE
86
+ 1 GSH 1
87
+
2ca8/2ca8_ligand.sdf ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2ca8_ligand
2
+ -I-interpret-
3
+
4
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5
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6
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7
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8
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9
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10
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11
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12
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13
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14
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15
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16
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22
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28
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32
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33
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34
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37
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38
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39
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40
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41
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42
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+ 17 37 1 0 0 0
79
+ 19 38 1 0 0 0
80
+ M END
81
+ $$$$