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PDBbind

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linbc20 commited on
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676547a
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1 Parent(s): 2639e06

Add batch 40

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  1. 13gs/13gs_ligand.mol2 +100 -0
  2. 13gs/13gs_ligand.sdf +92 -0
  3. 13gs/13gs_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 13gs/13gs_protein_processed_fix.pdb +0 -0
  5. 1b3f/1b3f_ligand.mol2 +144 -0
  6. 1b3f/1b3f_ligand.sdf +134 -0
  7. 1b3f/1b3f_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1b3f/1b3f_protein_processed_fix.pdb +0 -0
  9. 1bqo/1bqo_ligand.mol2 +140 -0
  10. 1bqo/1bqo_ligand.sdf +130 -0
  11. 1bqo/1bqo_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1bqo/1bqo_protein_processed_fix.pdb +0 -0
  13. 1bwb/1bwb_ligand.mol2 +236 -0
  14. 1bwb/1bwb_ligand.sdf +222 -0
  15. 1bwb/1bwb_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1bwb/1bwb_protein_processed_fix.pdb +0 -0
  17. 1i8z/1i8z_ligand.mol2 +127 -0
  18. 1i8z/1i8z_ligand.sdf +117 -0
  19. 1i8z/1i8z_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1i8z/1i8z_protein_processed_fix.pdb +0 -0
  21. 1l6y/1l6y_ligand.mol2 +75 -0
  22. 1l6y/1l6y_ligand.sdf +69 -0
  23. 1l6y/1l6y_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1l6y/1l6y_protein_processed_fix.pdb +0 -0
  25. 1q65/1q65_ligand.mol2 +97 -0
  26. 1q65/1q65_ligand.sdf +87 -0
  27. 1q65/1q65_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1q65/1q65_protein_processed_fix.pdb +0 -0
  29. 1s19/1s19_ligand.mol2 +159 -0
  30. 1s19/1s19_ligand.sdf +149 -0
  31. 1s19/1s19_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1s19/1s19_protein_processed_fix.pdb +0 -0
  33. 1uj6/1uj6_ligand.mol2 +65 -0
  34. 1uj6/1uj6_ligand.sdf +59 -0
  35. 1uj6/1uj6_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1uj6/1uj6_protein_processed_fix.pdb +0 -0
  37. 1v79/1v79_ligand.mol2 +95 -0
  38. 1v79/1v79_ligand.sdf +85 -0
  39. 1v79/1v79_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1v79/1v79_protein_processed_fix.pdb +0 -0
  41. 1zkk/1zkk_ligand.mol2 +334 -0
  42. 1zkk/1zkk_ligand.sdf +318 -0
  43. 1zkk/1zkk_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 1zkk/1zkk_protein_processed_fix.pdb +0 -0
  45. 2clo/2clo_ligand.mol2 +83 -0
  46. 2clo/2clo_ligand.sdf +77 -0
  47. 2clo/2clo_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 2clo/2clo_protein_processed_fix.pdb +0 -0
  49. 2d3z/2d3z_ligand.mol2 +96 -0
  50. 2d3z/2d3z_ligand.sdf +88 -0
13gs/13gs_ligand.mol2 ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
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+ ###
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+
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+ @<TRIPOS>MOLECULE
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+ 13gs_ligand
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+ 41 43 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
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+
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+ @<TRIPOS>ATOM
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+ 12 C7 7.5860 0.7200 30.4370 C.ar 1 SAS -0.0291
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+ 13 C8 7.9780 1.3990 29.2670 C.ar 1 SAS -0.0320
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+ 14 C9 7.0420 2.2260 28.5850 C.ar 1 SAS 0.0744
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+ 15 C10 5.6770 2.3740 29.0760 C.ar 1 SAS -0.0320
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+ 17 N3 7.5330 2.8070 27.5840 N.2 1 SAS -0.1814
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+ 18 N4 6.8870 3.6750 26.7290 N.2 1 SAS -0.1818
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+ 19 C12 7.2760 4.3130 25.7040 C.ar 1 SAS 0.0737
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+ 20 C13 8.6210 4.2950 25.2270 C.ar 1 SAS -0.0241
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+ 23 C16 6.6870 5.9210 23.9130 C.ar 1 SAS -0.0206
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+ 24 C17 6.3150 5.1350 25.0330 C.ar 1 SAS -0.0361
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+ 25 C18 10.5100 4.9270 23.6970 C.2 1 SAS 0.0601
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+ 26 O3 8.1980 6.7580 22.3650 O.3 1 SAS -0.3246
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+ 27 O4 11.3020 4.1720 24.3260 O.co2 1 SAS -0.5639
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+ 28 O5 10.9540 5.5790 22.7260 O.co2 1 SAS -0.5639
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+ 29 H1 7.6670 -2.0933 32.9918 H 1 SAS 0.0577
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+ 30 H2 8.8026 -4.1883 32.2205 H 1 SAS 0.0685
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+ 31 H3 7.6315 -5.7207 30.6572 H 1 SAS 0.0562
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+ 32 H4 5.2953 -5.2085 29.8586 H 1 SAS 0.0768
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+ 33 H5 4.2294 -1.5215 32.3541 H 1 SAS 0.2229
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+ 34 H6 8.2918 0.0877 30.9634 H 1 SAS 0.0647
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+ 35 H7 8.9879 1.2922 28.8878 H 1 SAS 0.0665
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+ 36 H8 4.9669 3.0011 28.5492 H 1 SAS 0.0665
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+ 37 H9 4.2864 1.7703 30.6445 H 1 SAS 0.0647
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+ 38 H10 9.3458 3.6728 25.7394 H 1 SAS 0.0690
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+ 39 H11 5.9449 6.5336 23.4140 H 1 SAS 0.0572
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+ 40 H12 5.2902 5.1568 25.3855 H 1 SAS 0.0674
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+ 41 H13 9.1031 6.7237 22.0785 H 1 SAS 0.2529
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+ @<TRIPOS>BOND
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+ 1 1 2 ar
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+ 2 1 6 ar
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+ 3 1 7 1
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+ 4 2 3 ar
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+ 5 3 4 ar
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+ 6 4 5 ar
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+ 7 5 6 ar
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+ 8 7 8 am
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+ 9 8 9 2
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+ 10 8 10 2
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+ 11 8 11 1
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+ 12 11 12 ar
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+ 13 11 16 ar
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+ 14 12 13 ar
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+ 15 13 14 ar
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+ 16 14 15 ar
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+ 17 14 17 1
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+ 18 15 16 ar
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+ 19 17 18 2
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+ 20 18 19 1
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+ 21 19 20 ar
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+ 22 19 24 ar
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+ 23 20 21 ar
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+ 24 21 22 ar
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+ 25 21 25 1
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+ 27 22 26 1
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+ 30 25 28 ar
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+ 1 SAS 1
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+
13gs/13gs_ligand.sdf ADDED
@@ -0,0 +1,92 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ 13gs_ligand
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+ -I-interpret-
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+ M END
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+ $$$$
13gs/13gs_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
13gs/13gs_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1b3f/1b3f_ligand.mol2 ADDED
@@ -0,0 +1,144 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1b3f_ligand
7
+ 64 64 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
11
+
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+ @<TRIPOS>ATOM
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+ 1 N 6.9140 16.6450 15.2960 N.4 1 LYS 0.2379
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+ 2 CA 6.4130 17.9440 14.7500 C.3 1 LYS 0.0650
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+ 3 C 5.1480 18.4300 15.4470 C.2 1 LYS 0.2268
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+ 4 O 4.3320 17.5910 15.8510 O.2 1 LYS -0.3907
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+ 5 CB 6.2200 17.9060 13.2230 C.3 1 LYS 0.0080
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+ 6 CG 5.2860 16.7890 12.7530 C.3 1 LYS -0.0410
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+ 7 CD 5.2800 16.7040 11.2170 C.3 1 LYS -0.0123
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+ 8 CE 6.5930 16.0980 10.6610 C.3 1 LYS -0.0354
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+ 9 NZ 6.6160 14.6150 10.9480 N.4 1 LYS 0.2185
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+ 14 CB 3.9920 21.7460 16.6740 C.3 1 HIS 0.0427
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+ 15 CG 4.9770 21.8690 17.8130 C.2 1 HIS 0.0561
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+ 63 H34 -2.7751 16.8114 11.6310 H 1 LYS 0.1994
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 LYS 1
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1b3f/1b3f_ligand.sdf ADDED
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1bqo/1bqo_protein_processed_fix.pdb ADDED
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1i8z/1i8z_protein_processed_fix.pdb ADDED
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The diff for this file is too large to render. See raw diff
 
1l6y/1l6y_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1q65/1q65_ligand.mol2 ADDED
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1q65/1q65_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1q65/1q65_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
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+ $$$$
1s19/1s19_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1s19/1s19_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1uj6/1uj6_ligand.mol2 ADDED
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1
+ ###
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+ ###
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1uj6/1uj6_ligand.sdf ADDED
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+ $$$$
1uj6/1uj6_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1uj6/1uj6_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1v79/1v79_ligand.mol2 ADDED
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1
+ ###
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5
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1v79/1v79_ligand.sdf ADDED
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1
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+ $$$$
1v79/1v79_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1v79/1v79_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1zkk/1zkk_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
3
+ ###
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+
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+ @<TRIPOS>MOLECULE
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+ 1zkk_ligand
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+ 159 159 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
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+
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+ @<TRIPOS>ATOM
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+ 2 H1 -9.8164 12.1761 -6.4045 H 1 LYS 0.2015
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+ 3 H2 -8.2042 12.2572 -6.7261 H 1 LYS 0.2015
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+ 4 H3 -8.8931 10.8154 -6.3307 H 1 LYS 0.2015
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+ 5 H4 -10.1999 10.7876 -8.3236 H 1 LYS 0.1095
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+ 6 H5 -9.7882 12.5170 -10.0438 H 1 LYS 0.0310
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+ 7 H6 -8.7144 13.3913 -8.8996 H 1 LYS 0.0310
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+ 8 H7 -10.4648 13.2183 -8.5349 H 1 LYS 0.0310
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+ 9 H8 -6.9680 11.1541 -7.3313 H 1 ARG 0.1884
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+ 10 H9 -5.8747 9.8973 -9.8020 H 1 ARG 0.0800
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+ 11 H10 -3.6661 10.4845 -8.7815 H 1 ARG 0.0313
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+ 12 H11 -4.5428 11.2490 -7.4127 H 1 ARG 0.0313
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+ 13 H12 -5.6117 12.8066 -9.0902 H 1 ARG 0.0301
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+ 14 H13 -4.4991 12.1283 -10.3266 H 1 ARG 0.0301
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+ 15 H14 -3.7785 13.6277 -7.7733 H 1 ARG 0.0689
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+ 16 H15 -3.4947 14.1371 -9.4723 H 1 ARG 0.0689
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+ 17 H16 -1.9114 12.2379 -7.8665 H 1 ARG 0.2642
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+ 18 H17 -1.1264 12.8303 -11.8146 H 1 ARG 0.2615
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+ 19 H18 -2.6602 13.4446 -11.1417 H 1 ARG 0.2615
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+ 20 H19 -0.0138 11.4696 -8.7334 H 1 ARG 0.2615
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+ 21 H20 0.3577 11.7170 -10.4606 H 1 ARG 0.2615
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+ 22 H21 -4.8723 7.9333 -9.7436 H 1 HIS 0.1885
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+ 23 H22 -4.7899 6.5022 -7.1200 H 1 HIS 0.0817
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+ 24 H23 -5.9874 5.3824 -9.0448 H 1 HIS 0.0420
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+ 25 H24 -4.6328 4.4338 -8.3436 H 1 HIS 0.0420
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+ 26 H25 -5.6492 6.1308 -11.7107 H 1 HIS 0.0729
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+ 27 H26 -1.8177 4.3437 -12.2382 H 1 HIS 0.1199
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+ 28 H27 -3.7811 5.4793 -13.4218 H 1 HIS 0.2361
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+ 30 H29 -0.3926 6.3451 -8.0201 H 1 ARG 0.0800
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+ 32 H31 -0.9346 4.7940 -5.4490 H 1 ARG 0.0313
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+ 33 H32 -1.3382 7.3100 -5.5528 H 1 ARG 0.0301
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+ 34 H33 0.4331 7.4829 -5.7962 H 1 ARG 0.0301
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+ 35 H34 0.8997 6.4123 -3.6729 H 1 ARG 0.0689
48
+ 36 H35 -0.8275 5.9680 -3.4584 H 1 ARG 0.0689
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+ 37 H36 -0.0519 8.8604 -3.6780 H 1 ARG 0.2642
50
+ 38 H37 -1.9596 7.2305 -0.4757 H 1 ARG 0.2615
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+ 39 H38 -1.3498 6.1556 -1.7623 H 1 ARG 0.2615
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+ 40 H39 -0.8268 10.1948 -2.0443 H 1 ARG 0.2615
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+ 41 H40 -1.6668 9.4951 -0.6345 H 1 ARG 0.2615
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+ 42 H41 1.4809 4.8743 -8.3005 H 1 LYS 0.1883
55
+ 43 H42 0.7798 1.9864 -8.7025 H 1 LYS 0.0800
56
+ 44 H43 2.9141 1.8631 -9.9490 H 1 LYS 0.0312
57
+ 45 H44 3.1613 3.6242 -9.6957 H 1 LYS 0.0312
58
+ 46 H45 0.9211 3.9573 -10.9087 H 1 LYS 0.0269
59
+ 47 H46 1.0451 2.2297 -11.3848 H 1 LYS 0.0269
60
+ 48 H47 3.1800 2.6691 -12.5378 H 1 LYS 0.0317
61
+ 49 H48 3.1458 4.3816 -11.9969 H 1 LYS 0.0317
62
+ 50 H49 1.0350 4.7344 -13.2099 H 1 LYS 0.0813
63
+ 51 H50 1.0369 3.0150 -13.7297 H 1 LYS 0.0813
64
+ 52 H51 1.8866 4.4702 -15.4362 H 1 LYS 0.1994
65
+ 53 H52 3.0766 3.4561 -14.9214 H 1 LYS 0.1994
66
+ 54 H53 3.0748 5.0317 -14.4451 H 1 LYS 0.1994
67
+ 55 H54 1.8669 0.5729 -7.2897 H 1 VAL 0.1883
68
+ 56 H55 3.5134 1.7831 -5.0940 H 1 VAL 0.0802
69
+ 57 H56 0.8437 0.2723 -4.7738 H 1 VAL 0.0343
70
+ 58 H57 1.1958 0.3385 -2.3191 H 1 VAL 0.0234
71
+ 59 H58 2.8484 0.9918 -2.5814 H 1 VAL 0.0234
72
+ 60 H59 2.4331 -0.6584 -3.1568 H 1 VAL 0.0234
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+ 61 H60 0.6588 2.7017 -5.1485 H 1 VAL 0.0234
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+ 62 H61 1.6946 2.9900 -3.7096 H 1 VAL 0.0234
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+ 63 H62 0.0889 2.2079 -3.5182 H 1 VAL 0.0234
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+ 64 H63 5.2282 0.3838 -4.7485 H 1 LEU 0.1883
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+ 65 H64 5.1483 -2.2973 -5.8730 H 1 LEU 0.0800
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+ 67 H66 7.2239 -0.8998 -5.6423 H 1 LEU 0.0315
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+ 68 H67 7.4563 -3.5739 -4.2041 H 1 LEU 0.0298
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+ 69 H68 8.0928 -4.4430 -6.4383 H 1 LEU 0.0232
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+ 70 H69 7.7518 -2.8328 -7.1577 H 1 LEU 0.0232
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+ 71 H70 6.4185 -3.7924 -6.4310 H 1 LEU 0.0232
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+ 73 H72 9.5269 -1.8783 -5.6620 H 1 LEU 0.0232
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+ 76 H75 3.9898 -4.1767 -2.0085 H 1 ARG 0.0726
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+ 77 H76 2.1364 -5.7613 -2.4992 H 1 ARG 0.0307
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+ 78 H77 2.4395 -5.5459 -4.2566 H 1 ARG 0.0307
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+ 79 H78 1.8030 -3.1727 -4.0916 H 1 ARG 0.0301
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+ 80 H79 1.5420 -3.3534 -2.3235 H 1 ARG 0.0301
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+ 81 H80 0.1125 -5.1326 -4.3336 H 1 ARG 0.0689
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+ 82 H81 -0.5260 -3.5125 -3.8931 H 1 ARG 0.0689
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+ 84 H83 -2.6108 -2.6604 -1.3515 H 1 ARG 0.2615
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+ 85 H84 -1.5753 -2.6616 -2.8042 H 1 ARG 0.2615
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+ 86 H85 -1.4947 -5.8231 -0.2157 H 1 ARG 0.2615
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+ 98 CG -4.6330 12.3320 -9.2540 C.3 1 ARG -0.0156
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+ 103 NH2 -0.2760 11.8400 -9.6580 N.pl3 1 ARG -0.2849
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+ 104 N -4.9330 7.8110 -8.7530 N.am 1 HIS -0.2625
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+ 105 CA -4.4240 6.5720 -8.1550 C.3 1 HIS 0.1369
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143
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145
+ 133 NZ 2.4940 4.2380 -14.6660 N.4 1 LYS 0.2185
146
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147
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148
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151
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152
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153
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154
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157
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158
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160
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162
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+ 151 C 4.7810 -5.9760 -2.8810 C.2 1 ARG 0.0601
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+ M END
318
+ $$$$
1zkk/1zkk_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1zkk/1zkk_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2clo/2clo_ligand.mol2 ADDED
@@ -0,0 +1,83 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:56 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2clo_ligand
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+
11
+
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+ @<TRIPOS>ATOM
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 F19 1
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+
2clo/2clo_ligand.sdf ADDED
@@ -0,0 +1,77 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ M END
77
+ $$$$
2clo/2clo_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2clo/2clo_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2d3z/2d3z_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
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+
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+ @<TRIPOS>MOLECULE
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+ 2d3z_ligand
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+ 39 41 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
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+
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+ @<TRIPOS>ATOM
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+
2d3z/2d3z_ligand.sdf ADDED
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+ M END
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+ $$$$