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Add batch 47

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  2. 1aq1/1aq1_ligand.sdf +133 -0
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  6. 1hkk/1hkk_ligand.sdf +183 -0
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  8. 1hkk/1hkk_protein_processed_fix.pdb +0 -0
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  14. 1kv5/1kv5_ligand.sdf +33 -0
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  16. 1kv5/1kv5_protein_processed_fix.pdb +0 -0
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  18. 1nu1/1nu1_ligand.sdf +99 -0
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  20. 1nu1/1nu1_protein_processed_fix.pdb +0 -0
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  23. 1r5w/1r5w_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1r5w/1r5w_protein_processed_fix.pdb +0 -0
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  26. 1rhk/1rhk_ligand.sdf +178 -0
  27. 1rhk/1rhk_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1rhk/1rhk_protein_processed_fix.pdb +0 -0
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  30. 1tsy/1tsy_ligand.sdf +73 -0
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  32. 1tsy/1tsy_protein_processed_fix.pdb +0 -0
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  34. 1w6h/1w6h_ligand.sdf +189 -0
  35. 1w6h/1w6h_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1w6h/1w6h_protein_processed_fix.pdb +0 -0
  37. 1xnz/1xnz_ligand.mol2 +59 -0
  38. 1xnz/1xnz_ligand.sdf +51 -0
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  40. 1xnz/1xnz_protein_processed_fix.pdb +0 -0
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  44. 1xos/1xos_protein_processed_fix.pdb +0 -0
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  47. 1zp8/1zp8_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 1zp8/1zp8_protein_processed_fix.pdb +0 -0
  49. 2bpx/2bpx_ligand.mol2 +208 -0
  50. 2bpx/2bpx_ligand.sdf +198 -0
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The diff for this file is too large to render. See raw diff
 
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The diff for this file is too large to render. See raw diff
 
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1hkk/1hkk_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1hkk/1hkk_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
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+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
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+ ###
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1k6p/1k6p_ligand.sdf ADDED
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207
+ $$$$
1k6p/1k6p_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1k6p/1k6p_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1kv5/1kv5_ligand.mol2 ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
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1kv5/1kv5_ligand.sdf ADDED
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+ M END
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+ $$$$
1kv5/1kv5_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1kv5/1kv5_protein_processed_fix.pdb ADDED
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+ M END
436
+ $$$$
1r5w/1r5w_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1r5w/1r5w_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1rhk/1rhk_ligand.mol2 ADDED
@@ -0,0 +1,182 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1rhk_ligand
7
+ 83 83 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C 41.7610 98.6430 26.9710 C.2 1 ACE 0.1752
14
+ 2 O 40.5730 98.5920 26.6670 O.2 1 ACE -0.3972
15
+ 3 CH3 42.1700 98.8670 28.4120 C.3 1 ACE 0.0258
16
+ 4 N 42.7230 98.4790 26.0680 N.am 1 ASP -0.2643
17
+ 5 CA 42.3460 98.2710 24.6680 C.3 1 ASP 0.1422
18
+ 6 C 41.9070 96.8480 24.3650 C.2 1 ASP 0.2056
19
+ 7 O 42.5150 95.8870 24.8410 O.2 1 ASP -0.3943
20
+ 8 CB 43.4760 98.6390 23.7120 C.3 1 ASP 0.0406
21
+ 9 CG 43.9090 100.0980 23.8290 C.2 1 ASP 0.0393
22
+ 10 OD1 43.0610 101.0080 23.9970 O.co2 1 ASP -0.5688
23
+ 11 OD2 45.1310 100.3190 23.7340 O.co2 1 ASP -0.5688
24
+ 12 N 40.8330 96.7340 23.5880 N.am 1 GLU -0.2635
25
+ 13 CA 40.2810 95.4460 23.1870 C.3 1 GLU 0.1325
26
+ 14 C 39.9170 95.4700 21.7160 C.2 1 GLU 0.2040
27
+ 15 O 39.8920 96.5530 21.1290 O.2 1 GLU -0.3944
28
+ 16 CB 39.0520 95.1300 23.9970 C.3 1 GLU -0.0008
29
+ 17 CG 39.3980 94.9070 25.4380 C.3 1 GLU 0.0044
30
+ 18 CD 38.2010 94.4600 26.2270 C.2 1 GLU 0.0350
31
+ 19 OE1 37.5870 93.4300 25.8560 O.co2 1 GLU -0.5690
32
+ 20 OE2 37.8910 95.1250 27.2310 O.co2 1 GLU -0.5690
33
+ 21 N 39.6690 94.2950 21.1170 N.am 1 VAL -0.2635
34
+ 22 CA 39.3050 94.2260 19.6920 C.3 1 VAL 0.1331
35
+ 23 C 37.8340 93.8610 19.3640 C.2 1 VAL 0.2023
36
+ 24 O 37.1660 93.2180 20.1680 O.2 1 VAL -0.3945
37
+ 25 CB 40.2490 93.2540 18.9100 C.3 1 VAL -0.0063
38
+ 26 CG1 41.5930 93.9220 18.6850 C.3 1 VAL -0.0584
39
+ 27 CG2 40.4390 91.9400 19.6700 C.3 1 VAL -0.0584
40
+ 28 N 37.3240 94.2850 18.2040 N.am 1 FPR -0.2779
41
+ 29 CA 35.9680 93.9230 17.8330 C.3 1 FPR 0.0792
42
+ 30 C 35.9790 92.9190 16.7400 C.3 1 FPR 0.0797
43
+ 31 O 34.6600 92.8420 16.2670 O.3 1 FPR -0.3894
44
+ 32 CB 35.1310 95.1220 17.3830 C.3 1 FPR 0.0257
45
+ 33 CG 34.5150 95.8790 18.5370 C.2 1 FPR 0.0371
46
+ 34 OD1 34.1710 95.2610 19.5560 O.co2 1 FPR -0.5689
47
+ 35 OD2 34.3680 97.1070 18.4140 O.co2 1 FPR -0.5689
48
+ 36 C1 36.3740 91.5900 17.3790 C.3 1 FPR -0.0228
49
+ 37 C2 36.1520 90.4640 16.4100 C.3 1 FPR -0.0409
50
+ 38 C3 36.6000 89.1340 16.9940 C.3 1 FPR -0.0191
51
+ 39 C4 36.6030 87.9890 16.0120 C.ar 1 FPR -0.0430
52
+ 40 C5 37.4550 86.9090 16.1960 C.ar 1 FPR -0.0603
53
+ 41 C6 37.4850 85.8630 15.2850 C.ar 1 FPR -0.0686
54
+ 42 C7 36.6530 85.8900 14.1740 C.ar 1 FPR -0.0687
55
+ 43 C8 35.7930 86.9640 13.9830 C.ar 1 FPR -0.0686
56
+ 44 C9 35.7720 88.0020 14.8980 C.ar 1 FPR -0.0603
57
+ 45 H1 43.2676 98.8818 28.4835 H 1 ACE 0.0467
58
+ 46 H2 41.7728 98.0533 29.0366 H 1 ACE 0.0467
59
+ 47 H3 41.7668 99.8286 28.7624 H 1 ACE 0.0467
60
+ 48 H4 43.6853 98.4973 26.3394 H 1 ASP 0.1884
61
+ 49 H5 41.4945 98.9359 24.4611 H 1 ASP 0.0819
62
+ 50 H6 43.1363 98.4564 22.6818 H 1 ASP 0.0478
63
+ 51 H7 44.3427 97.9981 23.9314 H 1 ASP 0.0478
64
+ 52 H8 40.3852 97.5679 23.2652 H 1 GLU 0.1883
65
+ 53 H9 41.0362 94.6649 23.3590 H 1 GLU 0.0801
66
+ 54 H10 38.5813 94.2204 23.5957 H 1 GLU 0.0330
67
+ 55 H11 38.3469 95.9710 23.9229 H 1 GLU 0.0330
68
+ 56 H12 39.7767 95.8475 25.8647 H 1 GLU 0.0433
69
+ 57 H13 40.1782 94.1343 25.5031 H 1 GLU 0.0433
70
+ 58 H14 39.7326 93.4503 21.6485 H 1 VAL 0.1883
71
+ 59 H15 39.4692 95.2372 19.2914 H 1 VAL 0.0802
72
+ 60 H16 39.7941 93.0314 17.9335 H 1 VAL 0.0343
73
+ 61 H17 42.2553 93.2372 18.1351 H 1 VAL 0.0234
74
+ 62 H18 42.0465 94.1698 19.6560 H 1 VAL 0.0234
75
+ 63 H19 41.4514 94.8431 18.1007 H 1 VAL 0.0234
76
+ 64 H20 39.4604 91.4633 19.8284 H 1 VAL 0.0234
77
+ 65 H21 40.9093 92.1440 20.6432 H 1 VAL 0.0234
78
+ 66 H22 41.0838 91.2679 19.0848 H 1 VAL 0.0234
79
+ 67 H23 37.8760 94.8513 17.5919 H 1 FPR 0.1857
80
+ 68 H24 35.4848 93.4785 18.7156 H 1 FPR 0.0600
81
+ 69 H25 36.6757 93.1959 15.9351 H 1 FPR 0.0617
82
+ 70 H26 34.0863 92.5719 16.9745 H 1 FPR 0.2099
83
+ 71 H27 34.3230 94.7602 16.7301 H 1 FPR 0.0454
84
+ 72 H28 35.7784 95.8094 16.8187 H 1 FPR 0.0454
85
+ 73 H29 35.7620 91.4224 18.2775 H 1 FPR 0.0292
86
+ 74 H30 37.4369 91.6234 17.6602 H 1 FPR 0.0292
87
+ 75 H31 36.7249 90.6632 15.4924 H 1 FPR 0.0288
88
+ 76 H32 35.0805 90.4059 16.1680 H 1 FPR 0.0288
89
+ 77 H33 35.9218 88.8758 17.8207 H 1 FPR 0.0426
90
+ 78 H34 37.6218 89.2561 17.3825 H 1 FPR 0.0426
91
+ 79 H35 38.1055 86.8824 17.0627 H 1 FPR 0.0557
92
+ 80 H36 38.1567 85.0265 15.4404 H 1 FPR 0.0599
93
+ 81 H37 36.6744 85.0761 13.4583 H 1 FPR 0.0559
94
+ 82 H38 35.1394 86.9890 13.1186 H 1 FPR 0.0599
95
+ 83 H39 35.0980 88.8369 14.7437 H 1 FPR 0.0557
96
+ @<TRIPOS>BOND
97
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98
+ 2 1 3 1
99
+ 3 1 4 am
100
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1rhk/1rhk_protein_processed_fix.pdb ADDED
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The diff for this file is too large to render. See raw diff
 
1tsy/1tsy_protein_processed_fix.pdb ADDED
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+ $$$$
1w6h/1w6h_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1w6h/1w6h_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1xnz/1xnz_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
3
+ ###
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+
5
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1xnz/1xnz_ligand.sdf ADDED
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1zp8/1zp8_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1zp8/1zp8_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
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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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