Add batch 78
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1bnv/1bnv_ligand.mol2 +104 -0
- 1bnv/1bnv_ligand.sdf +94 -0
- 1bnv/1bnv_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1bnv/1bnv_protein_processed_fix.pdb +0 -0
- 1dtt/1dtt_ligand.mol2 +95 -0
- 1dtt/1dtt_ligand.sdf +85 -0
- 1dtt/1dtt_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1dtt/1dtt_protein_processed_fix.pdb +0 -0
- 1erb/1erb_ligand.mol2 +130 -0
- 1erb/1erb_ligand.sdf +120 -0
- 1erb/1erb_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1erb/1erb_protein_processed_fix.pdb +0 -0
- 1fzj/1fzj_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1fzj/1fzj_protein_processed_fix.pdb +0 -0
- 1jlr/1jlr_ligand.mol2 +106 -0
- 1jlr/1jlr_ligand.sdf +104 -0
- 1jlr/1jlr_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1jlr/1jlr_protein_processed_fix.pdb +0 -0
- 1k9s/1k9s_ligand.mol2 +90 -0
- 1k9s/1k9s_ligand.sdf +78 -0
- 1k9s/1k9s_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1k9s/1k9s_protein_processed_fix.pdb +0 -0
- 1kc7/1kc7_ligand.mol2 +39 -0
- 1kc7/1kc7_ligand.sdf +35 -0
- 1kc7/1kc7_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1kc7/1kc7_protein_processed_fix.pdb +0 -0
- 1ouk/1ouk_ligand.mol2 +154 -0
- 1ouk/1ouk_ligand.sdf +144 -0
- 1ouk/1ouk_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ouk/1ouk_protein_processed_fix.pdb +0 -0
- 1qbn/1qbn_ligand.mol2 +117 -0
- 1qbn/1qbn_ligand.sdf +105 -0
- 1qbn/1qbn_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1qbn/1qbn_protein_processed_fix.pdb +0 -0
- 1tqf/1tqf_ligand.mol2 +168 -0
- 1tqf/1tqf_ligand.sdf +158 -0
- 1tqf/1tqf_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1tqf/1tqf_protein_processed_fix.pdb +0 -0
- 1yz3/1yz3_ligand.mol2 +61 -0
- 1yz3/1yz3_ligand.sdf +51 -0
- 1yz3/1yz3_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1yz3/1yz3_protein_processed_fix.pdb +0 -0
- 1zsf/1zsf_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1zsf/1zsf_protein_processed_fix.pdb +0 -0
- 2c8y/2c8y_ligand.mol2 +116 -0
- 2c8y/2c8y_ligand.sdf +106 -0
- 2c8y/2c8y_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2c8y/2c8y_protein_processed_fix.pdb +0 -0
- 2ceo/2ceo_ligand.mol2 +87 -0
- 2ceo/2ceo_ligand.sdf +79 -0
1bnv/1bnv_ligand.mol2
ADDED
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| 1 |
+
###
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### Created by X-TOOL on Mon Sep 10 21:12:46 2018
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###
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| 5 |
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@<TRIPOS>MOLECULE
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| 6 |
+
1bnv_ligand
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| 7 |
+
43 45 1 0 0
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| 8 |
+
SMALL
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| 9 |
+
GAST_HUCK
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| 10 |
+
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| 11 |
+
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| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C3 -5.4570 1.8790 15.8760 C.2 1 AL7 0.1594
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| 14 |
+
2 C9 -4.1420 4.6350 12.2540 C.3 1 AL7 0.1044
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| 15 |
+
3 C10 -3.4840 3.4720 13.0120 C.3 1 AL7 0.0239
|
| 16 |
+
4 C16 -1.5470 3.0460 12.4460 C.3 1 AL7 -0.0435
|
| 17 |
+
5 C19 -2.6170 8.7210 11.8780 C.ar 1 AL7 -0.0860
|
| 18 |
+
6 C20 -1.8960 9.1920 12.9630 C.ar 1 AL7 -0.0504
|
| 19 |
+
7 C21 -1.9140 8.4830 14.1610 C.ar 1 AL7 0.0749
|
| 20 |
+
8 C22 -2.6460 7.2920 14.2810 C.ar 1 AL7 -0.0182
|
| 21 |
+
9 C24 -0.6030 10.1410 15.2420 C.3 1 AL7 0.0589
|
| 22 |
+
10 N21 -5.6080 -0.7560 16.4350 N.am 1 AL7 -0.2605
|
| 23 |
+
11 S1 -5.9320 0.5970 16.9390 S.o2 1 AL7 0.0744
|
| 24 |
+
12 O1A -5.3140 0.8520 18.1880 O.2 1 AL7 -0.1500
|
| 25 |
+
13 O2A -7.3140 0.7730 16.9140 O.2 1 AL7 -0.1500
|
| 26 |
+
14 S2 -6.1480 3.4410 16.0360 S.3 1 AL7 -0.0008
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| 27 |
+
15 C6 -5.2150 3.9570 14.7200 C.2 1 AL7 0.1670
|
| 28 |
+
16 C5 -4.3770 2.9900 14.1530 C.2 1 AL7 0.0156
|
| 29 |
+
17 C4 -4.5440 1.8080 14.8390 C.2 1 AL7 -0.0394
|
| 30 |
+
18 N8 -4.1910 5.7360 13.2140 N.am 1 AL7 -0.1711
|
| 31 |
+
19 S7 -5.3450 5.5640 14.1550 S.o2 1 AL7 0.0937
|
| 32 |
+
20 O3B -6.6280 5.7420 13.4100 O.2 1 AL7 -0.1464
|
| 33 |
+
21 O4B -5.2660 6.4310 15.3640 O.2 1 AL7 -0.1464
|
| 34 |
+
22 N15 -2.1620 3.8540 13.4980 N.4 1 AL7 0.2373
|
| 35 |
+
23 C17 -3.3910 6.8190 13.1810 C.ar 1 AL7 0.0568
|
| 36 |
+
24 C18 -3.3590 7.5480 11.9850 C.ar 1 AL7 -0.0562
|
| 37 |
+
25 O23 -1.3110 8.8950 15.2380 O.3 1 AL7 -0.3257
|
| 38 |
+
26 H1 -5.1565 4.3599 11.9299 H 1 AL7 0.0628
|
| 39 |
+
27 H2 -3.5398 4.9141 11.3768 H 1 AL7 0.0628
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| 40 |
+
28 H3 -3.3567 2.6368 12.3076 H 1 AL7 0.0988
|
| 41 |
+
29 H4 -0.4519 3.1130 12.5252 H 1 AL7 0.0777
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| 42 |
+
30 H5 -1.8670 3.4198 11.4622 H 1 AL7 0.0777
|
| 43 |
+
31 H6 -1.8593 1.9974 12.5592 H 1 AL7 0.0777
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| 44 |
+
32 H7 -2.6034 9.2679 10.9421 H 1 AL7 0.0547
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| 45 |
+
33 H8 -1.3212 10.1072 12.8797 H 1 AL7 0.0402
|
| 46 |
+
34 H9 -2.6389 6.7390 15.2133 H 1 AL7 0.0397
|
| 47 |
+
35 H10 -0.1655 10.3109 16.2368 H 1 AL7 0.0577
|
| 48 |
+
36 H11 -1.2987 10.9588 15.0029 H 1 AL7 0.0577
|
| 49 |
+
37 H12 0.1986 10.1097 14.4894 H 1 AL7 0.0577
|
| 50 |
+
38 H13 -5.8433 -1.5617 16.9786 H 1 AL7 0.1635
|
| 51 |
+
39 H14 -5.1537 -0.8647 15.5508 H 1 AL7 0.1635
|
| 52 |
+
40 H15 -4.0043 0.8963 14.5872 H 1 AL7 0.0415
|
| 53 |
+
41 H16 -1.9591 3.5368 14.4330 H 1 AL7 0.2024
|
| 54 |
+
42 H17 -1.9661 4.8403 13.4278 H 1 AL7 0.2024
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| 55 |
+
43 H18 -3.9212 7.1928 11.1289 H 1 AL7 0.0393
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| 56 |
+
@<TRIPOS>BOND
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| 57 |
+
1 1 17 2
|
| 58 |
+
2 1 14 1
|
| 59 |
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3 1 11 1
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| 60 |
+
4 11 10 am
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| 61 |
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5 11 13 2
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| 62 |
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6 11 12 2
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| 63 |
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7 14 15 1
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| 64 |
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8 15 19 1
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| 65 |
+
9 15 16 2
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| 66 |
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10 16 17 1
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| 67 |
+
11 16 3 1
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| 68 |
+
12 3 22 1
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| 69 |
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13 3 2 1
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| 70 |
+
14 2 18 1
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| 71 |
+
15 18 19 am
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| 72 |
+
16 18 23 1
|
| 73 |
+
17 23 8 ar
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| 74 |
+
18 23 24 ar
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| 75 |
+
19 24 5 ar
|
| 76 |
+
20 5 6 ar
|
| 77 |
+
21 6 7 ar
|
| 78 |
+
22 7 25 1
|
| 79 |
+
23 7 8 ar
|
| 80 |
+
24 25 9 1
|
| 81 |
+
25 19 21 2
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| 82 |
+
26 19 20 2
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| 83 |
+
27 22 4 1
|
| 84 |
+
28 2 26 1
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| 85 |
+
29 2 27 1
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| 86 |
+
30 3 28 1
|
| 87 |
+
31 4 29 1
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| 88 |
+
32 4 30 1
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| 89 |
+
33 4 31 1
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| 90 |
+
34 5 32 1
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| 91 |
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35 6 33 1
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| 92 |
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36 8 34 1
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| 93 |
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37 9 35 1
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| 94 |
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38 9 36 1
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| 95 |
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39 9 37 1
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| 96 |
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40 10 38 1
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| 97 |
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41 10 39 1
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42 17 40 1
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| 99 |
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43 22 41 1
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| 100 |
+
44 22 42 1
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| 101 |
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45 24 43 1
|
| 102 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 103 |
+
1 AL7 1
|
| 104 |
+
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1bnv/1bnv_ligand.sdf
ADDED
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@@ -0,0 +1,94 @@
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| 1 |
+
1bnv_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
43 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-5.4570 1.8790 15.8760 C 0 0 0 0 0
|
| 6 |
+
-4.1420 4.6350 12.2540 C 0 0 0 0 0
|
| 7 |
+
-3.4840 3.4720 13.0120 C 0 0 0 0 0
|
| 8 |
+
-1.5470 3.0460 12.4460 C 0 0 0 0 0
|
| 9 |
+
-2.6170 8.7210 11.8780 C 0 0 0 0 0
|
| 10 |
+
-1.8960 9.1920 12.9630 C 0 0 0 0 0
|
| 11 |
+
-1.9140 8.4830 14.1610 C 0 0 0 0 0
|
| 12 |
+
-2.6460 7.2920 14.2810 C 0 0 0 0 0
|
| 13 |
+
-0.6030 10.1410 15.2420 C 0 0 0 0 0
|
| 14 |
+
-5.6080 -0.7560 16.4350 N 0 0 0 0 0
|
| 15 |
+
-5.9320 0.5970 16.9390 S 0 0 0 0 0
|
| 16 |
+
-5.3140 0.8520 18.1880 O 0 0 0 0 0
|
| 17 |
+
-7.3140 0.7730 16.9140 O 0 0 0 0 0
|
| 18 |
+
-6.1480 3.4410 16.0360 S 0 0 0 0 0
|
| 19 |
+
-5.2150 3.9570 14.7200 C 0 0 0 0 0
|
| 20 |
+
-4.3770 2.9900 14.1530 C 0 0 0 0 0
|
| 21 |
+
-4.5440 1.8080 14.8390 C 0 0 0 0 0
|
| 22 |
+
-4.1910 5.7360 13.2140 N 0 0 0 0 0
|
| 23 |
+
-5.3450 5.5640 14.1550 S 0 0 0 0 0
|
| 24 |
+
-6.6280 5.7420 13.4100 O 0 0 0 0 0
|
| 25 |
+
-5.2660 6.4310 15.3640 O 0 0 0 0 0
|
| 26 |
+
-2.1620 3.8540 13.4980 N 0 3 0 0 0
|
| 27 |
+
-3.3910 6.8190 13.1810 C 0 0 0 0 0
|
| 28 |
+
-3.3590 7.5480 11.9850 C 0 0 0 0 0
|
| 29 |
+
-1.3110 8.8950 15.2380 O 0 0 0 0 0
|
| 30 |
+
-5.1360 4.3701 11.8936 H 0 0 0 0 0
|
| 31 |
+
-3.5783 4.9040 11.3607 H 0 0 0 0 0
|
| 32 |
+
-3.3572 2.6408 12.3183 H 0 0 0 0 0
|
| 33 |
+
-1.8572 2.0072 12.5593 H 0 0 0 0 0
|
| 34 |
+
-1.8649 3.4173 11.4718 H 0 0 0 0 0
|
| 35 |
+
-0.4620 3.1132 12.5255 H 0 0 0 0 0
|
| 36 |
+
-2.6033 9.2709 10.9370 H 0 0 0 0 0
|
| 37 |
+
-1.3180 10.1123 12.8793 H 0 0 0 0 0
|
| 38 |
+
-2.6389 6.7359 15.2185 H 0 0 0 0 0
|
| 39 |
+
0.1910 10.1087 14.4959 H 0 0 0 0 0
|
| 40 |
+
-1.2934 10.9505 15.0049 H 0 0 0 0 0
|
| 41 |
+
-0.1700 10.3082 16.2282 H 0 0 0 0 0
|
| 42 |
+
-6.3565 -1.3833 16.1406 H 0 0 0 0 0
|
| 43 |
+
-4.6362 -1.0613 16.3820 H 0 0 0 0 0
|
| 44 |
+
-4.0038 0.8955 14.5869 H 0 0 0 0 0
|
| 45 |
+
-1.9114 3.6991 14.4745 H 0 0 0 0 0
|
| 46 |
+
-1.9176 4.8395 13.5950 H 0 0 0 0 0
|
| 47 |
+
-3.9243 7.1909 11.1242 H 0 0 0 0 0
|
| 48 |
+
1 17 4 0 0 0
|
| 49 |
+
1 14 4 0 0 0
|
| 50 |
+
1 11 1 0 0 0
|
| 51 |
+
11 10 1 0 0 0
|
| 52 |
+
11 13 2 0 0 0
|
| 53 |
+
11 12 2 0 0 0
|
| 54 |
+
14 15 4 0 0 0
|
| 55 |
+
15 19 1 0 0 0
|
| 56 |
+
15 16 4 0 0 0
|
| 57 |
+
16 17 4 0 0 0
|
| 58 |
+
16 3 1 0 0 0
|
| 59 |
+
3 22 1 0 0 0
|
| 60 |
+
3 2 1 0 0 0
|
| 61 |
+
2 18 1 0 0 0
|
| 62 |
+
18 19 1 0 0 0
|
| 63 |
+
18 23 1 0 0 0
|
| 64 |
+
23 8 4 0 0 0
|
| 65 |
+
23 24 4 0 0 0
|
| 66 |
+
24 5 4 0 0 0
|
| 67 |
+
5 6 4 0 0 0
|
| 68 |
+
6 7 4 0 0 0
|
| 69 |
+
7 25 1 0 0 0
|
| 70 |
+
7 8 4 0 0 0
|
| 71 |
+
25 9 1 0 0 0
|
| 72 |
+
19 21 2 0 0 0
|
| 73 |
+
19 20 2 0 0 0
|
| 74 |
+
22 4 1 0 0 0
|
| 75 |
+
2 26 1 0 0 0
|
| 76 |
+
2 27 1 0 0 0
|
| 77 |
+
3 28 1 0 0 0
|
| 78 |
+
4 29 1 0 0 0
|
| 79 |
+
4 30 1 0 0 0
|
| 80 |
+
4 31 1 0 0 0
|
| 81 |
+
5 32 1 0 0 0
|
| 82 |
+
6 33 1 0 0 0
|
| 83 |
+
8 34 1 0 0 0
|
| 84 |
+
9 35 1 0 0 0
|
| 85 |
+
9 36 1 0 0 0
|
| 86 |
+
9 37 1 0 0 0
|
| 87 |
+
10 38 1 0 0 0
|
| 88 |
+
10 39 1 0 0 0
|
| 89 |
+
17 40 1 0 0 0
|
| 90 |
+
22 41 1 0 0 0
|
| 91 |
+
22 42 1 0 0 0
|
| 92 |
+
24 43 1 0 0 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
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1bnv/1bnv_protein_esmfold_aligned_tr_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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1bnv/1bnv_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1dtt/1dtt_ligand.mol2
ADDED
|
@@ -0,0 +1,95 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1dtt_ligand
|
| 7 |
+
39 40 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -1.9070 -34.6890 21.8880 C.ar 1 FTC 0.1458
|
| 14 |
+
2 N2 -1.8840 -34.8920 23.2680 N.ar 1 FTC -0.2820
|
| 15 |
+
3 C3 -2.8370 -34.3510 24.1270 C.ar 1 FTC 0.0081
|
| 16 |
+
4 C4 -3.8600 -33.5890 23.5590 C.ar 1 FTC 0.0517
|
| 17 |
+
5 C5 -3.8880 -33.3710 22.1780 C.ar 1 FTC -0.0414
|
| 18 |
+
6 C6 -2.9350 -33.9140 21.3300 C.ar 1 FTC -0.0104
|
| 19 |
+
7 CL7 -5.0920 -32.9420 24.5360 Cl 1 FTC -0.0746
|
| 20 |
+
8 N8 -1.0530 -35.2640 21.0040 N.am 1 FTC -0.2159
|
| 21 |
+
9 C9 0.0140 -36.0400 21.2010 C.2 1 FTC 0.1674
|
| 22 |
+
10 S9 1.0970 -36.3310 19.8700 S.2 1 FTC -0.2929
|
| 23 |
+
11 N10 0.1530 -36.5920 22.4310 N.am 1 FTC -0.2756
|
| 24 |
+
12 C11 1.4790 -36.8940 23.0050 C.3 1 FTC 0.0479
|
| 25 |
+
13 C12 1.3560 -37.1530 24.5380 C.3 1 FTC 0.0160
|
| 26 |
+
14 C13 1.5140 -35.8510 25.3280 C.ar 1 FTC 0.0525
|
| 27 |
+
15 N14 2.6560 -35.0920 25.1450 N.ar 1 FTC -0.3160
|
| 28 |
+
16 C15 2.8500 -33.8640 25.7430 C.ar 1 FTC -0.0122
|
| 29 |
+
17 C16 1.8560 -33.3500 26.5780 C.ar 1 FTC -0.0141
|
| 30 |
+
18 C17 0.6830 -34.0880 26.7940 C.ar 1 FTC 0.1385
|
| 31 |
+
19 C18 0.4940 -35.3450 26.1650 C.ar 1 FTC 0.1871
|
| 32 |
+
20 O17 -0.2550 -33.5690 27.6670 O.3 1 FTC -0.3100
|
| 33 |
+
21 CA -1.0880 -32.5880 27.0670 C.3 1 FTC 0.0696
|
| 34 |
+
22 CB -2.1390 -32.1440 28.0580 C.3 1 FTC -0.0369
|
| 35 |
+
23 F18 -0.6420 -36.0320 26.3630 F 1 FTC -0.1870
|
| 36 |
+
24 H1 -2.7866 -34.5153 25.1973 H 1 FTC 0.0783
|
| 37 |
+
25 H2 -4.6783 -32.7593 21.7580 H 1 FTC 0.0699
|
| 38 |
+
26 H3 -2.9830 -33.7437 20.2605 H 1 FTC 0.0607
|
| 39 |
+
27 H4 -1.2579 -35.0742 20.0438 H 1 FTC 0.2410
|
| 40 |
+
28 H5 -0.6663 -36.8007 22.9650 H 1 FTC 0.1983
|
| 41 |
+
29 H6 2.1520 -36.0410 22.8335 H 1 FTC 0.0567
|
| 42 |
+
30 H7 1.8907 -37.7898 22.5171 H 1 FTC 0.0567
|
| 43 |
+
31 H8 2.1404 -37.8593 24.8477 H 1 FTC 0.0465
|
| 44 |
+
32 H9 0.3676 -37.5859 24.7517 H 1 FTC 0.0465
|
| 45 |
+
33 H10 3.7622 -33.3055 25.5669 H 1 FTC 0.0733
|
| 46 |
+
34 H11 1.9900 -32.3865 27.0564 H 1 FTC 0.0570
|
| 47 |
+
35 H12 -1.5781 -33.0161 26.1801 H 1 FTC 0.0614
|
| 48 |
+
36 H13 -0.4782 -31.7230 26.7673 H 1 FTC 0.0614
|
| 49 |
+
37 H14 -2.7840 -31.3841 27.5926 H 1 FTC 0.0256
|
| 50 |
+
38 H15 -1.6491 -31.7158 28.9449 H 1 FTC 0.0256
|
| 51 |
+
39 H16 -2.7490 -33.0089 28.3577 H 1 FTC 0.0256
|
| 52 |
+
@<TRIPOS>BOND
|
| 53 |
+
1 1 2 ar
|
| 54 |
+
2 1 6 ar
|
| 55 |
+
3 1 8 1
|
| 56 |
+
4 2 3 ar
|
| 57 |
+
5 3 4 ar
|
| 58 |
+
6 4 5 ar
|
| 59 |
+
7 4 7 1
|
| 60 |
+
8 5 6 ar
|
| 61 |
+
9 8 9 am
|
| 62 |
+
10 9 10 2
|
| 63 |
+
11 9 11 am
|
| 64 |
+
12 11 12 1
|
| 65 |
+
13 12 13 1
|
| 66 |
+
14 13 14 1
|
| 67 |
+
15 14 15 ar
|
| 68 |
+
16 14 19 ar
|
| 69 |
+
17 15 16 ar
|
| 70 |
+
18 16 17 ar
|
| 71 |
+
19 17 18 ar
|
| 72 |
+
20 18 19 ar
|
| 73 |
+
21 18 20 1
|
| 74 |
+
22 19 23 1
|
| 75 |
+
23 20 21 1
|
| 76 |
+
24 21 22 1
|
| 77 |
+
25 3 24 1
|
| 78 |
+
26 5 25 1
|
| 79 |
+
27 6 26 1
|
| 80 |
+
28 8 27 1
|
| 81 |
+
29 11 28 1
|
| 82 |
+
30 12 29 1
|
| 83 |
+
31 12 30 1
|
| 84 |
+
32 13 31 1
|
| 85 |
+
33 13 32 1
|
| 86 |
+
34 16 33 1
|
| 87 |
+
35 17 34 1
|
| 88 |
+
36 21 35 1
|
| 89 |
+
37 21 36 1
|
| 90 |
+
38 22 37 1
|
| 91 |
+
39 22 38 1
|
| 92 |
+
40 22 39 1
|
| 93 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 94 |
+
1 FTC 1
|
| 95 |
+
|
1dtt/1dtt_ligand.sdf
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1dtt_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.9070 -34.6890 21.8880 C 0 0 0 0 0
|
| 6 |
+
-1.8840 -34.8920 23.2680 N 0 0 0 0 0
|
| 7 |
+
-2.8370 -34.3510 24.1270 C 0 0 0 0 0
|
| 8 |
+
-3.8600 -33.5890 23.5590 C 0 0 0 0 0
|
| 9 |
+
-3.8880 -33.3710 22.1780 C 0 0 0 0 0
|
| 10 |
+
-2.9350 -33.9140 21.3300 C 0 0 0 0 0
|
| 11 |
+
-5.0920 -32.9420 24.5360 Cl 0 0 0 0 0
|
| 12 |
+
-1.0530 -35.2640 21.0040 N 0 0 0 0 0
|
| 13 |
+
0.0140 -36.0400 21.2010 C 0 0 0 0 0
|
| 14 |
+
1.0970 -36.3310 19.8700 S 0 0 0 0 0
|
| 15 |
+
0.1530 -36.5920 22.4310 N 0 0 0 0 0
|
| 16 |
+
1.4790 -36.8940 23.0050 C 0 0 0 0 0
|
| 17 |
+
1.3560 -37.1530 24.5380 C 0 0 0 0 0
|
| 18 |
+
1.5140 -35.8510 25.3280 C 0 0 0 0 0
|
| 19 |
+
2.6560 -35.0920 25.1450 N 0 0 0 0 0
|
| 20 |
+
2.8500 -33.8640 25.7430 C 0 0 0 0 0
|
| 21 |
+
1.8560 -33.3500 26.5780 C 0 0 0 0 0
|
| 22 |
+
0.6830 -34.0880 26.7940 C 0 0 0 0 0
|
| 23 |
+
0.4940 -35.3450 26.1650 C 0 0 0 0 0
|
| 24 |
+
-0.2550 -33.5690 27.6670 O 0 0 0 0 0
|
| 25 |
+
-1.0880 -32.5880 27.0670 C 0 0 0 0 0
|
| 26 |
+
-2.1390 -32.1440 28.0580 C 0 0 0 0 0
|
| 27 |
+
-0.6420 -36.0320 26.3630 F 0 0 0 0 0
|
| 28 |
+
-2.7863 -34.5162 25.2032 H 0 0 0 0 0
|
| 29 |
+
-4.6826 -32.7559 21.7557 H 0 0 0 0 0
|
| 30 |
+
-2.9832 -33.7428 20.2546 H 0 0 0 0 0
|
| 31 |
+
-1.2620 -35.0704 20.0246 H 0 0 0 0 0
|
| 32 |
+
-0.6827 -36.8049 22.9757 H 0 0 0 0 0
|
| 33 |
+
2.1416 -36.0447 22.8387 H 0 0 0 0 0
|
| 34 |
+
1.8815 -37.7853 22.5237 H 0 0 0 0 0
|
| 35 |
+
2.1431 -37.8437 24.8405 H 0 0 0 0 0
|
| 36 |
+
0.3704 -37.5703 24.7445 H 0 0 0 0 0
|
| 37 |
+
3.7672 -33.3024 25.5659 H 0 0 0 0 0
|
| 38 |
+
1.9908 -32.3812 27.0590 H 0 0 0 0 0
|
| 39 |
+
-1.5738 -33.0124 26.1884 H 0 0 0 0 0
|
| 40 |
+
-0.4836 -31.7308 26.7703 H 0 0 0 0 0
|
| 41 |
+
-2.7427 -33.0019 28.3542 H 0 0 0 0 0
|
| 42 |
+
-1.6523 -31.7199 28.9363 H 0 0 0 0 0
|
| 43 |
+
-2.7774 -31.3911 27.5957 H 0 0 0 0 0
|
| 44 |
+
1 2 4 0 0 0
|
| 45 |
+
1 6 4 0 0 0
|
| 46 |
+
1 8 1 0 0 0
|
| 47 |
+
2 3 4 0 0 0
|
| 48 |
+
3 4 4 0 0 0
|
| 49 |
+
4 5 4 0 0 0
|
| 50 |
+
4 7 1 0 0 0
|
| 51 |
+
5 6 4 0 0 0
|
| 52 |
+
8 9 1 0 0 0
|
| 53 |
+
9 10 2 0 0 0
|
| 54 |
+
9 11 1 0 0 0
|
| 55 |
+
11 12 1 0 0 0
|
| 56 |
+
12 13 1 0 0 0
|
| 57 |
+
13 14 1 0 0 0
|
| 58 |
+
14 15 4 0 0 0
|
| 59 |
+
14 19 4 0 0 0
|
| 60 |
+
15 16 4 0 0 0
|
| 61 |
+
16 17 4 0 0 0
|
| 62 |
+
17 18 4 0 0 0
|
| 63 |
+
18 19 4 0 0 0
|
| 64 |
+
18 20 1 0 0 0
|
| 65 |
+
19 23 1 0 0 0
|
| 66 |
+
20 21 1 0 0 0
|
| 67 |
+
21 22 1 0 0 0
|
| 68 |
+
3 24 1 0 0 0
|
| 69 |
+
5 25 1 0 0 0
|
| 70 |
+
6 26 1 0 0 0
|
| 71 |
+
8 27 1 0 0 0
|
| 72 |
+
11 28 1 0 0 0
|
| 73 |
+
12 29 1 0 0 0
|
| 74 |
+
12 30 1 0 0 0
|
| 75 |
+
13 31 1 0 0 0
|
| 76 |
+
13 32 1 0 0 0
|
| 77 |
+
16 33 1 0 0 0
|
| 78 |
+
17 34 1 0 0 0
|
| 79 |
+
21 35 1 0 0 0
|
| 80 |
+
21 36 1 0 0 0
|
| 81 |
+
22 37 1 0 0 0
|
| 82 |
+
22 38 1 0 0 0
|
| 83 |
+
22 39 1 0 0 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|
1dtt/1dtt_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1dtt/1dtt_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1erb/1erb_ligand.mol2
ADDED
|
@@ -0,0 +1,130 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1erb_ligand
|
| 7 |
+
57 57 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 30.0350 21.4960 45.3510 C.3 1 ETR -0.0842
|
| 14 |
+
2 C2 29.5360 21.5490 43.9000 C.3 1 ETR -0.0971
|
| 15 |
+
3 C3 30.0000 20.3840 43.0340 C.3 1 ETR -0.0375
|
| 16 |
+
4 C4 31.2680 19.7840 43.6060 C.3 1 ETR 0.0375
|
| 17 |
+
5 C5 30.9700 19.3160 45.0280 C.2 1 ETR 0.0261
|
| 18 |
+
6 C6 30.2620 20.0880 45.9100 C.2 1 ETR -0.0416
|
| 19 |
+
7 C7 30.3430 19.5080 47.2550 C.2 1 ETR -0.0568
|
| 20 |
+
8 C8 31.6130 19.5150 47.7410 C.2 1 ETR -0.0480
|
| 21 |
+
9 C9 31.6720 19.1860 49.1630 C.2 1 ETR -0.0383
|
| 22 |
+
10 C10 32.9770 19.1300 49.5110 C.2 1 ETR -0.0574
|
| 23 |
+
11 C11 33.0790 18.9470 50.9230 C.2 1 ETR -0.0684
|
| 24 |
+
12 C12 34.4980 18.8310 51.1830 C.2 1 ETR -0.0613
|
| 25 |
+
13 C13 35.0440 18.6470 52.4650 C.2 1 ETR -0.0503
|
| 26 |
+
14 C14 36.1710 18.4870 52.6170 C.2 1 ETR -0.0145
|
| 27 |
+
15 C15 36.5720 18.2850 53.9970 C.2 1 ETR 0.1647
|
| 28 |
+
16 O 35.6070 18.3500 54.9850 O.2 1 ETR -0.4092
|
| 29 |
+
17 N 37.6270 17.9910 54.1300 N.am 1 ETR -0.2947
|
| 30 |
+
18 C16 28.5990 21.6060 45.8100 C.3 1 ETR -0.1139
|
| 31 |
+
19 C17 30.7830 22.7870 45.6750 C.3 1 ETR -0.1139
|
| 32 |
+
20 C18 31.5600 17.9330 45.2190 C.3 1 ETR 0.0278
|
| 33 |
+
21 C19 30.3050 18.9370 49.7900 C.3 1 ETR -0.0252
|
| 34 |
+
22 C20 34.0830 18.7640 53.5240 C.3 1 ETR -0.0294
|
| 35 |
+
23 C21 37.9900 16.7390 55.0200 C.3 1 ETR 0.0261
|
| 36 |
+
24 C22 38.3520 17.4810 56.2650 C.3 1 ETR -0.0451
|
| 37 |
+
25 H1 29.8988 22.4824 43.4448 H 1 ETR 0.0081
|
| 38 |
+
26 H2 28.4361 21.5511 43.9138 H 1 ETR 0.0081
|
| 39 |
+
27 H3 30.1962 20.7446 42.0135 H 1 ETR 0.0310
|
| 40 |
+
28 H4 29.2138 19.6152 43.0065 H 1 ETR 0.0310
|
| 41 |
+
29 H5 32.0651 20.5418 43.6220 H 1 ETR 0.0731
|
| 42 |
+
30 H6 31.5868 18.9294 42.9911 H 1 ETR 0.0731
|
| 43 |
+
31 H7 29.4856 19.1172 47.8009 H 1 ETR 0.0719
|
| 44 |
+
32 H8 32.4900 19.7411 47.1363 H 1 ETR 0.0587
|
| 45 |
+
33 H9 33.8173 19.2116 48.8232 H 1 ETR 0.0494
|
| 46 |
+
34 H10 32.2664 18.9040 51.6467 H 1 ETR 0.0668
|
| 47 |
+
35 H11 35.1815 18.8896 50.3373 H 1 ETR 0.0492
|
| 48 |
+
36 H12 36.8817 18.4869 51.7919 H 1 ETR 0.0373
|
| 49 |
+
37 H13 38.3528 18.5173 53.6870 H 1 ETR 0.1821
|
| 50 |
+
38 H14 28.5639 21.5987 46.9094 H 1 ETR 0.0042
|
| 51 |
+
39 H15 28.0228 20.7544 45.4191 H 1 ETR 0.0042
|
| 52 |
+
40 H16 28.1652 22.5450 45.4356 H 1 ETR 0.0042
|
| 53 |
+
41 H17 31.1418 22.7519 46.7142 H 1 ETR 0.0042
|
| 54 |
+
42 H18 30.1056 23.6446 45.5498 H 1 ETR 0.0042
|
| 55 |
+
43 H19 31.6405 22.8946 44.9945 H 1 ETR 0.0042
|
| 56 |
+
44 H20 31.3520 17.5836 46.2411 H 1 ETR 0.0697
|
| 57 |
+
45 H21 32.6476 17.9731 45.0595 H 1 ETR 0.0697
|
| 58 |
+
46 H22 31.1085 17.2386 44.4952 H 1 ETR 0.0697
|
| 59 |
+
47 H23 29.5189 19.1363 49.0468 H 1 ETR 0.0429
|
| 60 |
+
48 H24 30.1706 19.6047 50.6538 H 1 ETR 0.0429
|
| 61 |
+
49 H25 30.2389 17.8903 50.1218 H 1 ETR 0.0429
|
| 62 |
+
50 H26 33.0808 18.9111 53.0951 H 1 ETR 0.0416
|
| 63 |
+
51 H27 34.3400 19.6247 54.1589 H 1 ETR 0.0416
|
| 64 |
+
52 H28 34.0914 17.8459 54.1298 H 1 ETR 0.0416
|
| 65 |
+
53 H29 38.8368 16.1672 54.6125 H 1 ETR 0.0514
|
| 66 |
+
54 H30 37.1314 16.0675 55.1678 H 1 ETR 0.0514
|
| 67 |
+
55 H31 38.6481 16.7648 57.0457 H 1 ETR 0.0249
|
| 68 |
+
56 H32 37.4846 18.0624 56.6107 H 1 ETR 0.0249
|
| 69 |
+
57 H33 39.1900 18.1621 56.0554 H 1 ETR 0.0249
|
| 70 |
+
@<TRIPOS>BOND
|
| 71 |
+
1 1 19 1
|
| 72 |
+
2 1 18 1
|
| 73 |
+
3 1 6 1
|
| 74 |
+
4 1 2 1
|
| 75 |
+
5 2 3 1
|
| 76 |
+
6 3 4 1
|
| 77 |
+
7 4 5 1
|
| 78 |
+
8 5 20 1
|
| 79 |
+
9 5 6 2
|
| 80 |
+
10 6 7 1
|
| 81 |
+
11 7 8 2
|
| 82 |
+
12 8 9 1
|
| 83 |
+
13 9 21 1
|
| 84 |
+
14 9 10 2
|
| 85 |
+
15 10 11 1
|
| 86 |
+
16 11 12 2
|
| 87 |
+
17 12 13 1
|
| 88 |
+
18 13 22 1
|
| 89 |
+
19 13 14 2
|
| 90 |
+
20 14 15 1
|
| 91 |
+
21 15 17 am
|
| 92 |
+
22 15 16 2
|
| 93 |
+
23 17 23 1
|
| 94 |
+
24 23 24 1
|
| 95 |
+
25 2 25 1
|
| 96 |
+
26 2 26 1
|
| 97 |
+
27 3 27 1
|
| 98 |
+
28 3 28 1
|
| 99 |
+
29 4 29 1
|
| 100 |
+
30 4 30 1
|
| 101 |
+
31 7 31 1
|
| 102 |
+
32 8 32 1
|
| 103 |
+
33 10 33 1
|
| 104 |
+
34 11 34 1
|
| 105 |
+
35 12 35 1
|
| 106 |
+
36 14 36 1
|
| 107 |
+
37 17 37 1
|
| 108 |
+
38 18 38 1
|
| 109 |
+
39 18 39 1
|
| 110 |
+
40 18 40 1
|
| 111 |
+
41 19 41 1
|
| 112 |
+
42 19 42 1
|
| 113 |
+
43 19 43 1
|
| 114 |
+
44 20 44 1
|
| 115 |
+
45 20 45 1
|
| 116 |
+
46 20 46 1
|
| 117 |
+
47 21 47 1
|
| 118 |
+
48 21 48 1
|
| 119 |
+
49 21 49 1
|
| 120 |
+
50 22 50 1
|
| 121 |
+
51 22 51 1
|
| 122 |
+
52 22 52 1
|
| 123 |
+
53 23 53 1
|
| 124 |
+
54 23 54 1
|
| 125 |
+
55 24 55 1
|
| 126 |
+
56 24 56 1
|
| 127 |
+
57 24 57 1
|
| 128 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 129 |
+
1 ETR 1
|
| 130 |
+
|
1erb/1erb_ligand.sdf
ADDED
|
@@ -0,0 +1,120 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1erb_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
57 57 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
30.0350 21.4960 45.3510 C 0 0 0 0 0
|
| 6 |
+
29.5360 21.5490 43.9000 C 0 0 0 0 0
|
| 7 |
+
30.0000 20.3840 43.0340 C 0 0 0 0 0
|
| 8 |
+
31.2680 19.7840 43.6060 C 0 0 0 0 0
|
| 9 |
+
30.9700 19.3160 45.0280 C 0 0 0 0 0
|
| 10 |
+
30.2620 20.0880 45.9100 C 0 0 0 0 0
|
| 11 |
+
30.3430 19.5080 47.2550 C 0 0 0 0 0
|
| 12 |
+
31.6130 19.5150 47.7410 C 0 0 0 0 0
|
| 13 |
+
31.6720 19.1860 49.1630 C 0 0 0 0 0
|
| 14 |
+
32.9770 19.1300 49.5110 C 0 0 0 0 0
|
| 15 |
+
33.0790 18.9470 50.9230 C 0 0 0 0 0
|
| 16 |
+
34.4980 18.8310 51.1830 C 0 0 0 0 0
|
| 17 |
+
35.0440 18.6470 52.4650 C 0 0 0 0 0
|
| 18 |
+
36.1710 18.4870 52.6170 C 0 0 0 0 0
|
| 19 |
+
36.5720 18.2850 53.9970 C 0 0 0 0 0
|
| 20 |
+
35.6070 18.3500 54.9850 O 0 0 0 0 0
|
| 21 |
+
37.6270 17.9910 54.1300 N 0 0 0 0 0
|
| 22 |
+
28.5990 21.6060 45.8100 C 0 0 0 0 0
|
| 23 |
+
30.7830 22.7870 45.6750 C 0 0 0 0 0
|
| 24 |
+
31.5600 17.9330 45.2190 C 0 0 0 0 0
|
| 25 |
+
30.3050 18.9370 49.7900 C 0 0 0 0 0
|
| 26 |
+
34.0830 18.7640 53.5240 C 0 0 0 0 0
|
| 27 |
+
37.9900 16.7390 55.0200 C 0 0 0 0 0
|
| 28 |
+
38.3520 17.4810 56.2650 C 0 0 0 0 0
|
| 29 |
+
29.9386 22.4592 43.4555 H 0 0 0 0 0
|
| 30 |
+
28.4472 21.5097 43.9337 H 0 0 0 0 0
|
| 31 |
+
30.1983 20.7448 42.0247 H 0 0 0 0 0
|
| 32 |
+
29.2213 19.6216 43.0123 H 0 0 0 0 0
|
| 33 |
+
32.0655 20.5270 43.6139 H 0 0 0 0 0
|
| 34 |
+
31.5957 18.9435 42.9942 H 0 0 0 0 0
|
| 35 |
+
29.4848 19.1168 47.8014 H 0 0 0 0 0
|
| 36 |
+
32.4908 19.7413 47.1358 H 0 0 0 0 0
|
| 37 |
+
33.8181 19.2116 48.8225 H 0 0 0 0 0
|
| 38 |
+
32.2656 18.9040 51.6474 H 0 0 0 0 0
|
| 39 |
+
35.1822 18.8897 50.3365 H 0 0 0 0 0
|
| 40 |
+
36.8823 18.4869 51.7911 H 0 0 0 0 0
|
| 41 |
+
38.3673 18.5279 53.6782 H 0 0 0 0 0
|
| 42 |
+
28.5750 21.7763 46.8863 H 0 0 0 0 0
|
| 43 |
+
28.1181 22.4396 45.2981 H 0 0 0 0 0
|
| 44 |
+
28.0720 20.6812 45.5753 H 0 0 0 0 0
|
| 45 |
+
30.3037 23.6214 45.1630 H 0 0 0 0 0
|
| 46 |
+
30.7605 22.9581 46.7512 H 0 0 0 0 0
|
| 47 |
+
31.8170 22.6999 45.3412 H 0 0 0 0 0
|
| 48 |
+
32.2802 17.9564 46.0368 H 0 0 0 0 0
|
| 49 |
+
30.7625 17.2286 45.4555 H 0 0 0 0 0
|
| 50 |
+
32.0601 17.6229 44.3015 H 0 0 0 0 0
|
| 51 |
+
30.2408 17.8996 50.1184 H 0 0 0 0 0
|
| 52 |
+
30.1731 19.5991 50.6457 H 0 0 0 0 0
|
| 53 |
+
29.5270 19.1348 49.0526 H 0 0 0 0 0
|
| 54 |
+
34.0923 17.8538 54.1236 H 0 0 0 0 0
|
| 55 |
+
34.3388 19.6171 54.1524 H 0 0 0 0 0
|
| 56 |
+
33.0904 18.9097 53.0977 H 0 0 0 0 0
|
| 57 |
+
38.7617 16.0815 54.6196 H 0 0 0 0 0
|
| 58 |
+
37.2048 15.9905 55.1266 H 0 0 0 0 0
|
| 59 |
+
39.1823 18.1555 56.0560 H 0 0 0 0 0
|
| 60 |
+
37.4917 18.0567 56.6065 H 0 0 0 0 0
|
| 61 |
+
38.6452 16.7703 57.0377 H 0 0 0 0 0
|
| 62 |
+
1 19 1 0 0 0
|
| 63 |
+
1 18 1 0 0 0
|
| 64 |
+
1 6 1 0 0 0
|
| 65 |
+
1 2 1 0 0 0
|
| 66 |
+
2 3 1 0 0 0
|
| 67 |
+
3 4 1 0 0 0
|
| 68 |
+
4 5 1 0 0 0
|
| 69 |
+
5 20 1 0 0 0
|
| 70 |
+
5 6 2 0 0 0
|
| 71 |
+
6 7 1 0 0 0
|
| 72 |
+
7 8 2 0 0 0
|
| 73 |
+
8 9 1 0 0 0
|
| 74 |
+
9 21 1 0 0 0
|
| 75 |
+
9 10 2 0 0 0
|
| 76 |
+
10 11 1 0 0 0
|
| 77 |
+
11 12 2 0 0 0
|
| 78 |
+
12 13 1 0 0 0
|
| 79 |
+
13 22 1 0 0 0
|
| 80 |
+
13 14 2 0 0 0
|
| 81 |
+
14 15 1 0 0 0
|
| 82 |
+
15 17 1 0 0 0
|
| 83 |
+
15 16 2 0 0 0
|
| 84 |
+
17 23 1 0 0 0
|
| 85 |
+
23 24 1 0 0 0
|
| 86 |
+
2 25 1 0 0 0
|
| 87 |
+
2 26 1 0 0 0
|
| 88 |
+
3 27 1 0 0 0
|
| 89 |
+
3 28 1 0 0 0
|
| 90 |
+
4 29 1 0 0 0
|
| 91 |
+
4 30 1 0 0 0
|
| 92 |
+
7 31 1 0 0 0
|
| 93 |
+
8 32 1 0 0 0
|
| 94 |
+
10 33 1 0 0 0
|
| 95 |
+
11 34 1 0 0 0
|
| 96 |
+
12 35 1 0 0 0
|
| 97 |
+
14 36 1 0 0 0
|
| 98 |
+
17 37 1 0 0 0
|
| 99 |
+
18 38 1 0 0 0
|
| 100 |
+
18 39 1 0 0 0
|
| 101 |
+
18 40 1 0 0 0
|
| 102 |
+
19 41 1 0 0 0
|
| 103 |
+
19 42 1 0 0 0
|
| 104 |
+
19 43 1 0 0 0
|
| 105 |
+
20 44 1 0 0 0
|
| 106 |
+
20 45 1 0 0 0
|
| 107 |
+
20 46 1 0 0 0
|
| 108 |
+
21 47 1 0 0 0
|
| 109 |
+
21 48 1 0 0 0
|
| 110 |
+
21 49 1 0 0 0
|
| 111 |
+
22 50 1 0 0 0
|
| 112 |
+
22 51 1 0 0 0
|
| 113 |
+
22 52 1 0 0 0
|
| 114 |
+
23 53 1 0 0 0
|
| 115 |
+
23 54 1 0 0 0
|
| 116 |
+
24 55 1 0 0 0
|
| 117 |
+
24 56 1 0 0 0
|
| 118 |
+
24 57 1 0 0 0
|
| 119 |
+
M END
|
| 120 |
+
$$$$
|
1erb/1erb_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1erb/1erb_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fzj/1fzj_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fzj/1fzj_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jlr/1jlr_ligand.mol2
ADDED
|
@@ -0,0 +1,106 @@
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
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|
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|
|
|
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|
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|
|
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|
|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
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|
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|
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|
|
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|
|
|
|
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|
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|
|
|
|
|
|
|
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|
|
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|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:03 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1jlr_ligand
|
| 7 |
+
44 46 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 PG -20.5370 82.4850 57.7210 P.3 1 NON 0.1879
|
| 14 |
+
2 O1G -19.8500 81.3500 58.3870 O.co2 1 NON -0.6091
|
| 15 |
+
3 O2G -22.0070 82.1080 57.9290 O.co2 1 NON -0.6091
|
| 16 |
+
4 O3G -20.1240 82.2630 56.3110 O.co2 1 NON -0.6091
|
| 17 |
+
5 O3B -19.9240 83.8310 58.2140 O.3 1 NON -0.1546
|
| 18 |
+
6 PB -19.5900 85.0140 57.2890 P.3 1 NON 0.3553
|
| 19 |
+
7 O1B -18.5150 84.7870 56.3040 O.co2 1 NON -0.5652
|
| 20 |
+
8 O2B -20.9390 85.3030 56.8080 O.co2 1 NON -0.5652
|
| 21 |
+
9 O3A -19.1400 86.1690 58.2870 O.3 1 NON -0.1171
|
| 22 |
+
10 PA -17.5900 86.7080 58.3630 P.3 1 NON 0.3266
|
| 23 |
+
11 O1A -16.7680 85.5620 58.8560 O.co2 1 NON -0.5692
|
| 24 |
+
12 O2A -17.2270 87.3220 57.0840 O.co2 1 NON -0.5692
|
| 25 |
+
13 O5 -17.7520 87.7330 59.4090 O.3 1 NON -0.2441
|
| 26 |
+
14 C5 -16.7300 88.1070 60.3420 C.3 1 NON 0.1131
|
| 27 |
+
15 C4 -17.0620 87.5370 61.7080 C.3 1 NON 0.1189
|
| 28 |
+
16 O4 -15.8720 87.3050 62.5180 O.3 1 NON -0.3363
|
| 29 |
+
17 C3 -18.0350 88.3680 62.5480 C.3 1 NON 0.1150
|
| 30 |
+
18 O3 -19.2880 87.6910 62.6580 O.3 1 NON -0.3864
|
| 31 |
+
19 C2 -17.3250 88.5990 63.9040 C.3 1 NON 0.1387
|
| 32 |
+
20 O2 -18.0750 88.1240 65.0070 O.3 1 NON -0.3836
|
| 33 |
+
21 C1 -15.9890 87.8790 63.8140 C.3 1 NON 0.1992
|
| 34 |
+
22 N9 -14.8110 88.7540 64.0320 N.pl3 1 NON -0.2101
|
| 35 |
+
23 C8 -13.7060 88.5690 64.8210 C.2 1 NON 0.0957
|
| 36 |
+
24 N7 -12.8470 89.5320 64.7970 N.2 1 NON -0.3235
|
| 37 |
+
25 C5 -13.3650 90.4420 63.9540 C.2 1 NON 0.0926
|
| 38 |
+
26 C6 -12.8700 91.7260 63.5270 C.2 1 NON 0.2135
|
| 39 |
+
27 O6 -11.7900 92.2640 63.8890 O.2 1 NON -0.4091
|
| 40 |
+
28 N1 -13.7570 92.4090 62.5880 N.am 1 NON -0.1839
|
| 41 |
+
29 C2 -14.9590 91.8870 62.1400 C.2 1 NON 0.2340
|
| 42 |
+
30 N2 -15.6520 92.6330 61.2830 N.pl3 1 NON -0.2807
|
| 43 |
+
31 N3 -15.4330 90.6980 62.5270 N.2 1 NON -0.2765
|
| 44 |
+
32 C4 -14.5980 90.0070 63.4440 C.2 1 NON 0.1159
|
| 45 |
+
33 H1 -16.6746 89.2037 60.4056 H 1 NON 0.0648
|
| 46 |
+
34 H2 -15.7614 87.7099 60.0042 H 1 NON 0.0648
|
| 47 |
+
35 H3 -17.5399 86.5630 61.5266 H 1 NON 0.0651
|
| 48 |
+
36 H4 -18.2106 89.3401 62.0642 H 1 NON 0.0648
|
| 49 |
+
37 H5 -19.1556 86.8479 63.0754 H 1 NON 0.2100
|
| 50 |
+
38 H6 -17.1541 89.6768 64.0420 H 1 NON 0.0676
|
| 51 |
+
39 H7 -18.2201 87.1900 64.9112 H 1 NON 0.2101
|
| 52 |
+
40 H8 -15.9747 87.0822 64.5722 H 1 NON 0.0998
|
| 53 |
+
41 H9 -13.5630 87.6740 65.4247 H 1 NON 0.1179
|
| 54 |
+
42 H10 -13.4794 93.3076 62.2483 H 1 NON 0.2515
|
| 55 |
+
43 H11 -16.5532 92.2942 60.9171 H 1 NON 0.1897
|
| 56 |
+
44 H12 -15.2871 93.5492 60.9857 H 1 NON 0.1897
|
| 57 |
+
@<TRIPOS>BOND
|
| 58 |
+
1 1 2 ar
|
| 59 |
+
2 1 3 ar
|
| 60 |
+
3 1 4 ar
|
| 61 |
+
4 1 5 1
|
| 62 |
+
5 5 6 1
|
| 63 |
+
6 6 7 ar
|
| 64 |
+
7 6 8 ar
|
| 65 |
+
8 6 9 1
|
| 66 |
+
9 9 10 1
|
| 67 |
+
10 10 11 ar
|
| 68 |
+
11 10 12 ar
|
| 69 |
+
12 10 13 1
|
| 70 |
+
13 13 14 1
|
| 71 |
+
14 14 15 1
|
| 72 |
+
15 15 16 1
|
| 73 |
+
16 15 17 1
|
| 74 |
+
17 16 21 1
|
| 75 |
+
18 17 18 1
|
| 76 |
+
19 17 19 1
|
| 77 |
+
20 19 20 1
|
| 78 |
+
21 19 21 1
|
| 79 |
+
22 21 22 1
|
| 80 |
+
23 22 23 1
|
| 81 |
+
24 22 32 1
|
| 82 |
+
25 23 24 2
|
| 83 |
+
26 24 25 1
|
| 84 |
+
27 25 26 1
|
| 85 |
+
28 25 32 2
|
| 86 |
+
29 26 27 2
|
| 87 |
+
30 26 28 am
|
| 88 |
+
31 28 29 am
|
| 89 |
+
32 29 30 1
|
| 90 |
+
33 29 31 2
|
| 91 |
+
34 31 32 1
|
| 92 |
+
35 14 33 1
|
| 93 |
+
36 14 34 1
|
| 94 |
+
37 15 35 1
|
| 95 |
+
38 17 36 1
|
| 96 |
+
39 18 37 1
|
| 97 |
+
40 19 38 1
|
| 98 |
+
41 20 39 1
|
| 99 |
+
42 21 40 1
|
| 100 |
+
43 23 41 1
|
| 101 |
+
44 28 42 1
|
| 102 |
+
45 30 43 1
|
| 103 |
+
46 30 44 1
|
| 104 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 105 |
+
1 NON 1
|
| 106 |
+
|
1jlr/1jlr_ligand.sdf
ADDED
|
@@ -0,0 +1,104 @@
|
|
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|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1jlr_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
48 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-20.5370 82.4850 57.7210 P 0 0 0 0 0
|
| 6 |
+
-19.8500 81.3500 58.3870 O 0 0 0 0 0
|
| 7 |
+
-22.0070 82.1080 57.9290 O 0 0 0 0 0
|
| 8 |
+
-20.1240 82.2630 56.3110 O 0 0 0 0 0
|
| 9 |
+
-19.9240 83.8310 58.2140 O 0 0 0 0 0
|
| 10 |
+
-19.5900 85.0140 57.2890 P 0 0 0 0 0
|
| 11 |
+
-18.5150 84.7870 56.3040 O 0 0 0 0 0
|
| 12 |
+
-20.9390 85.3030 56.8080 O 0 0 0 0 0
|
| 13 |
+
-19.1400 86.1690 58.2870 O 0 0 0 0 0
|
| 14 |
+
-17.5900 86.7080 58.3630 P 0 0 0 0 0
|
| 15 |
+
-16.7680 85.5620 58.8560 O 0 0 0 0 0
|
| 16 |
+
-17.2270 87.3220 57.0840 O 0 0 0 0 0
|
| 17 |
+
-17.7520 87.7330 59.4090 O 0 0 0 0 0
|
| 18 |
+
-16.7300 88.1070 60.3420 C 0 0 0 0 0
|
| 19 |
+
-17.0620 87.5370 61.7080 C 0 0 0 0 0
|
| 20 |
+
-15.8720 87.3050 62.5180 O 0 0 0 0 0
|
| 21 |
+
-18.0350 88.3680 62.5480 C 0 0 0 0 0
|
| 22 |
+
-19.2880 87.6910 62.6580 O 0 0 0 0 0
|
| 23 |
+
-17.3250 88.5990 63.9040 C 0 0 0 0 0
|
| 24 |
+
-18.0750 88.1240 65.0070 O 0 0 0 0 0
|
| 25 |
+
-15.9890 87.8790 63.8140 C 0 0 0 0 0
|
| 26 |
+
-14.8110 88.7540 64.0320 N 0 0 0 0 0
|
| 27 |
+
-13.7060 88.5690 64.8210 C 0 0 0 0 0
|
| 28 |
+
-12.8470 89.5320 64.7970 N 0 0 0 0 0
|
| 29 |
+
-13.3650 90.4420 63.9540 C 0 0 0 0 0
|
| 30 |
+
-12.8700 91.7260 63.5270 C 0 0 0 0 0
|
| 31 |
+
-11.7900 92.2640 63.8890 O 0 0 0 0 0
|
| 32 |
+
-13.7570 92.4090 62.5880 N 0 0 0 0 0
|
| 33 |
+
-14.9590 91.8870 62.1400 C 0 0 0 0 0
|
| 34 |
+
-15.6520 92.6330 61.2830 N 0 0 0 0 0
|
| 35 |
+
-15.4330 90.6980 62.5270 N 0 0 0 0 0
|
| 36 |
+
-14.5980 90.0070 63.4440 C 0 0 0 0 0
|
| 37 |
+
-22.5675 82.7797 57.5337 H 0 0 0 0 0
|
| 38 |
+
-20.5084 82.9447 55.7550 H 0 0 0 0 0
|
| 39 |
+
-17.6919 84.6103 56.7654 H 0 0 0 0 0
|
| 40 |
+
-17.1151 85.2597 59.6984 H 0 0 0 0 0
|
| 41 |
+
-16.6744 89.1938 60.4047 H 0 0 0 0 0
|
| 42 |
+
-15.7700 87.7142 60.0072 H 0 0 0 0 0
|
| 43 |
+
-17.5555 86.5983 61.4561 H 0 0 0 0 0
|
| 44 |
+
-18.2762 89.3315 62.0991 H 0 0 0 0 0
|
| 45 |
+
-19.8908 88.2196 63.1861 H 0 0 0 0 0
|
| 46 |
+
-17.2027 89.6680 64.0782 H 0 0 0 0 0
|
| 47 |
+
-17.5902 88.2922 65.8184 H 0 0 0 0 0
|
| 48 |
+
-15.9862 87.1342 64.6099 H 0 0 0 0 0
|
| 49 |
+
-13.5628 87.6732 65.4253 H 0 0 0 0 0
|
| 50 |
+
-13.4738 93.3256 62.2415 H 0 0 0 0 0
|
| 51 |
+
-16.5449 92.2978 60.9212 H 0 0 0 0 0
|
| 52 |
+
-15.2903 93.5399 60.9879 H 0 0 0 0 0
|
| 53 |
+
1 2 2 0 0 0
|
| 54 |
+
1 3 1 0 0 0
|
| 55 |
+
1 4 1 0 0 0
|
| 56 |
+
1 5 1 0 0 0
|
| 57 |
+
5 6 1 0 0 0
|
| 58 |
+
6 7 1 0 0 0
|
| 59 |
+
6 8 2 0 0 0
|
| 60 |
+
6 9 1 0 0 0
|
| 61 |
+
9 10 1 0 0 0
|
| 62 |
+
10 11 1 0 0 0
|
| 63 |
+
10 12 2 0 0 0
|
| 64 |
+
10 13 1 0 0 0
|
| 65 |
+
13 14 1 0 0 0
|
| 66 |
+
14 15 1 0 0 0
|
| 67 |
+
15 16 1 0 0 0
|
| 68 |
+
15 17 1 0 0 0
|
| 69 |
+
16 21 1 0 0 0
|
| 70 |
+
17 18 1 0 0 0
|
| 71 |
+
17 19 1 0 0 0
|
| 72 |
+
19 20 1 0 0 0
|
| 73 |
+
19 21 1 0 0 0
|
| 74 |
+
21 22 1 0 0 0
|
| 75 |
+
22 23 4 0 0 0
|
| 76 |
+
22 32 4 0 0 0
|
| 77 |
+
23 24 4 0 0 0
|
| 78 |
+
24 25 4 0 0 0
|
| 79 |
+
25 26 1 0 0 0
|
| 80 |
+
25 32 4 0 0 0
|
| 81 |
+
26 27 2 0 0 0
|
| 82 |
+
26 28 1 0 0 0
|
| 83 |
+
28 29 1 0 0 0
|
| 84 |
+
29 30 1 0 0 0
|
| 85 |
+
29 31 2 0 0 0
|
| 86 |
+
31 32 1 0 0 0
|
| 87 |
+
3 33 1 0 0 0
|
| 88 |
+
4 34 1 0 0 0
|
| 89 |
+
7 35 1 0 0 0
|
| 90 |
+
11 36 1 0 0 0
|
| 91 |
+
14 37 1 0 0 0
|
| 92 |
+
14 38 1 0 0 0
|
| 93 |
+
15 39 1 0 0 0
|
| 94 |
+
17 40 1 0 0 0
|
| 95 |
+
18 41 1 0 0 0
|
| 96 |
+
19 42 1 0 0 0
|
| 97 |
+
20 43 1 0 0 0
|
| 98 |
+
21 44 1 0 0 0
|
| 99 |
+
23 45 1 0 0 0
|
| 100 |
+
28 46 1 0 0 0
|
| 101 |
+
30 47 1 0 0 0
|
| 102 |
+
30 48 1 0 0 0
|
| 103 |
+
M END
|
| 104 |
+
$$$$
|
1jlr/1jlr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jlr/1jlr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1k9s/1k9s_ligand.mol2
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
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|
|
|
|
|
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|
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|
|
|
|
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|
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|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
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|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1k9s_ligand
|
| 7 |
+
36 38 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 144.5390 70.2480 64.7450 N.ar 1 FM2 -0.2786
|
| 14 |
+
2 C2 143.7350 69.6980 63.7190 C.ar 1 FM2 0.1209
|
| 15 |
+
3 N3 143.6510 68.3540 63.5120 N.ar 1 FM2 -0.2019
|
| 16 |
+
4 C4 144.4160 67.6010 64.4170 C.ar 1 FM2 0.1785
|
| 17 |
+
5 C5 145.2260 68.0640 65.4770 C.ar 1 FM2 0.2350
|
| 18 |
+
6 C6 145.3290 69.4840 65.6940 C.ar 1 FM2 0.2215
|
| 19 |
+
7 N6 146.0140 70.0600 66.5760 N.pl3 1 FM2 -0.2766
|
| 20 |
+
8 N7 145.8110 67.0050 66.1390 N.pl3 1 FM2 -0.1581
|
| 21 |
+
9 N8 145.3830 65.9490 65.5000 N.2 1 FM2 -0.1214
|
| 22 |
+
10 C9 144.5380 66.2150 64.4360 C.2 1 FM2 0.1580
|
| 23 |
+
11 C1' 144.0250 65.0110 63.6230 C.3 1 FM2 0.1597
|
| 24 |
+
12 C2' 143.1050 65.3250 62.4020 C.3 1 FM2 0.1282
|
| 25 |
+
13 O2' 141.8420 64.7020 62.5740 O.3 1 FM2 -0.3827
|
| 26 |
+
14 C3' 143.9290 64.7870 61.1740 C.3 1 FM2 0.1154
|
| 27 |
+
15 O3' 143.4490 63.5310 60.6600 O.3 1 FM2 -0.3862
|
| 28 |
+
16 C4' 145.3520 64.6560 61.6690 C.3 1 FM2 0.1154
|
| 29 |
+
17 O4' 145.1990 64.3580 63.0970 O.3 1 FM2 -0.3420
|
| 30 |
+
18 C5' 146.1880 65.9620 61.4280 C.3 1 FM2 0.0733
|
| 31 |
+
19 O5' 147.3460 66.0020 62.2670 O.3 1 FM2 -0.3924
|
| 32 |
+
20 C11 144.6170 71.6780 64.7690 C.3 1 FM2 0.0145
|
| 33 |
+
21 H1 143.1693 70.3654 63.0789 H 1 FM2 0.1295
|
| 34 |
+
22 H2 146.5691 69.5038 67.2419 H 1 FM2 0.2157
|
| 35 |
+
23 H3 146.0204 71.0884 66.6331 H 1 FM2 0.2157
|
| 36 |
+
24 H4 146.4420 67.0390 66.9524 H 1 FM2 0.2942
|
| 37 |
+
25 H5 143.4808 64.3386 64.3024 H 1 FM2 0.0933
|
| 38 |
+
26 H6 142.9497 66.4092 62.3006 H 1 FM2 0.0689
|
| 39 |
+
27 H7 141.9606 63.7620 62.6433 H 1 FM2 0.2104
|
| 40 |
+
28 H8 143.8864 65.5265 60.3608 H 1 FM2 0.0650
|
| 41 |
+
29 H9 142.5482 63.6302 60.3750 H 1 FM2 0.2100
|
| 42 |
+
30 H10 145.8545 63.8209 61.1590 H 1 FM2 0.0650
|
| 43 |
+
31 H11 145.5573 66.8363 61.6465 H 1 FM2 0.0584
|
| 44 |
+
32 H12 146.5070 65.9938 60.3758 H 1 FM2 0.0584
|
| 45 |
+
33 H13 147.8302 66.8019 62.0986 H 1 FM2 0.2095
|
| 46 |
+
34 H14 143.9606 72.0941 63.9906 H 1 FM2 0.0418
|
| 47 |
+
35 H15 145.6542 71.9919 64.5802 H 1 FM2 0.0418
|
| 48 |
+
36 H16 144.2961 72.0463 65.7546 H 1 FM2 0.0418
|
| 49 |
+
@<TRIPOS>BOND
|
| 50 |
+
1 1 2 ar
|
| 51 |
+
2 1 6 ar
|
| 52 |
+
3 1 20 1
|
| 53 |
+
4 2 3 ar
|
| 54 |
+
5 3 4 ar
|
| 55 |
+
6 4 5 ar
|
| 56 |
+
7 4 10 1
|
| 57 |
+
8 5 6 ar
|
| 58 |
+
9 5 8 1
|
| 59 |
+
10 6 7 1
|
| 60 |
+
11 8 9 1
|
| 61 |
+
12 9 10 2
|
| 62 |
+
13 10 11 1
|
| 63 |
+
14 11 12 1
|
| 64 |
+
15 11 17 1
|
| 65 |
+
16 12 13 1
|
| 66 |
+
17 12 14 1
|
| 67 |
+
18 14 15 1
|
| 68 |
+
19 14 16 1
|
| 69 |
+
20 16 17 1
|
| 70 |
+
21 16 18 1
|
| 71 |
+
22 18 19 1
|
| 72 |
+
23 2 21 1
|
| 73 |
+
24 7 22 1
|
| 74 |
+
25 7 23 1
|
| 75 |
+
26 8 24 1
|
| 76 |
+
27 11 25 1
|
| 77 |
+
28 12 26 1
|
| 78 |
+
29 13 27 1
|
| 79 |
+
30 14 28 1
|
| 80 |
+
31 15 29 1
|
| 81 |
+
32 16 30 1
|
| 82 |
+
33 18 31 1
|
| 83 |
+
34 18 32 1
|
| 84 |
+
35 19 33 1
|
| 85 |
+
36 20 34 1
|
| 86 |
+
37 20 35 1
|
| 87 |
+
38 20 36 1
|
| 88 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 89 |
+
1 FM2 1
|
| 90 |
+
|
1k9s/1k9s_ligand.sdf
ADDED
|
@@ -0,0 +1,78 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1k9s_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
35 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
144.5390 70.2480 64.7450 N 0 0 0 0 0
|
| 6 |
+
143.7350 69.6980 63.7190 C 0 0 0 0 0
|
| 7 |
+
143.6510 68.3540 63.5120 N 0 0 0 0 0
|
| 8 |
+
144.4160 67.6010 64.4170 C 0 0 0 0 0
|
| 9 |
+
145.2260 68.0640 65.4770 C 0 0 0 0 0
|
| 10 |
+
145.3290 69.4840 65.6940 C 0 0 0 0 0
|
| 11 |
+
146.0140 70.0600 66.5760 N 0 0 0 0 0
|
| 12 |
+
145.8110 67.0050 66.1390 N 0 0 0 0 0
|
| 13 |
+
145.3830 65.9490 65.5000 N 0 0 0 0 0
|
| 14 |
+
144.5380 66.2150 64.4360 C 0 0 0 0 0
|
| 15 |
+
144.0250 65.0110 63.6230 C 0 0 0 0 0
|
| 16 |
+
143.1050 65.3250 62.4020 C 0 0 0 0 0
|
| 17 |
+
141.8420 64.7020 62.5740 O 0 0 0 0 0
|
| 18 |
+
143.9290 64.7870 61.1740 C 0 0 0 0 0
|
| 19 |
+
143.4490 63.5310 60.6600 O 0 0 0 0 0
|
| 20 |
+
145.3520 64.6560 61.6690 C 0 0 0 0 0
|
| 21 |
+
145.1990 64.3580 63.0970 O 0 0 0 0 0
|
| 22 |
+
146.1880 65.9620 61.4280 C 0 0 0 0 0
|
| 23 |
+
147.3460 66.0020 62.2670 O 0 0 0 0 0
|
| 24 |
+
144.6170 71.6780 64.7690 C 0 0 0 0 0
|
| 25 |
+
143.1662 70.3691 63.0754 H 0 0 0 0 0
|
| 26 |
+
146.0204 71.0784 66.6326 H 0 0 0 0 0
|
| 27 |
+
146.5637 69.5092 67.2354 H 0 0 0 0 0
|
| 28 |
+
143.4098 64.4259 64.3066 H 0 0 0 0 0
|
| 29 |
+
142.8656 66.3801 62.2696 H 0 0 0 0 0
|
| 30 |
+
141.2832 64.9003 61.8190 H 0 0 0 0 0
|
| 31 |
+
143.8353 65.4768 60.3352 H 0 0 0 0 0
|
| 32 |
+
143.9933 63.2618 59.9164 H 0 0 0 0 0
|
| 33 |
+
145.9058 63.8827 61.1366 H 0 0 0 0 0
|
| 34 |
+
145.5611 66.8226 61.6616 H 0 0 0 0 0
|
| 35 |
+
146.5132 65.9781 60.3878 H 0 0 0 0 0
|
| 36 |
+
147.8353 66.8102 62.0969 H 0 0 0 0 0
|
| 37 |
+
145.0344 72.0337 63.8270 H 0 0 0 0 0
|
| 38 |
+
143.6182 72.0928 64.9050 H 0 0 0 0 0
|
| 39 |
+
145.2575 71.9919 65.5932 H 0 0 0 0 0
|
| 40 |
+
1 2 4 0 0 0
|
| 41 |
+
1 6 4 0 0 0
|
| 42 |
+
1 20 1 0 0 0
|
| 43 |
+
2 3 4 0 0 0
|
| 44 |
+
3 4 4 0 0 0
|
| 45 |
+
4 5 4 0 0 0
|
| 46 |
+
4 10 4 0 0 0
|
| 47 |
+
5 6 4 0 0 0
|
| 48 |
+
5 8 4 0 0 0
|
| 49 |
+
6 7 1 0 0 0
|
| 50 |
+
8 9 4 0 0 0
|
| 51 |
+
9 10 4 0 0 0
|
| 52 |
+
10 11 1 0 0 0
|
| 53 |
+
11 12 1 0 0 0
|
| 54 |
+
11 17 1 0 0 0
|
| 55 |
+
12 13 1 0 0 0
|
| 56 |
+
12 14 1 0 0 0
|
| 57 |
+
14 15 1 0 0 0
|
| 58 |
+
14 16 1 0 0 0
|
| 59 |
+
16 17 1 0 0 0
|
| 60 |
+
16 18 1 0 0 0
|
| 61 |
+
18 19 1 0 0 0
|
| 62 |
+
2 21 1 0 0 0
|
| 63 |
+
7 22 1 0 0 0
|
| 64 |
+
7 23 1 0 0 0
|
| 65 |
+
11 24 1 0 0 0
|
| 66 |
+
12 25 1 0 0 0
|
| 67 |
+
13 26 1 0 0 0
|
| 68 |
+
14 27 1 0 0 0
|
| 69 |
+
15 28 1 0 0 0
|
| 70 |
+
16 29 1 0 0 0
|
| 71 |
+
18 30 1 0 0 0
|
| 72 |
+
18 31 1 0 0 0
|
| 73 |
+
19 32 1 0 0 0
|
| 74 |
+
20 33 1 0 0 0
|
| 75 |
+
20 34 1 0 0 0
|
| 76 |
+
20 35 1 0 0 0
|
| 77 |
+
M END
|
| 78 |
+
$$$$
|
1k9s/1k9s_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1k9s/1k9s_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1kc7/1kc7_ligand.mol2
ADDED
|
@@ -0,0 +1,39 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1kc7_ligand
|
| 7 |
+
12 11 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 12.2140 8.4000 4.2270 C.2 1 PPR 0.1263
|
| 14 |
+
2 O1 12.8380 8.8970 3.2100 O.co2 1 PPR -0.5464
|
| 15 |
+
3 O2' 10.9970 8.4700 4.3360 O.co2 1 PPR -0.5464
|
| 16 |
+
4 C2 13.0990 7.7160 5.2690 C.2 1 PPR 0.1877
|
| 17 |
+
5 C3 14.4390 7.5000 5.2770 C.3 1 PPR 0.1020
|
| 18 |
+
6 O2 12.4330 7.2480 6.3020 O.2 1 PPR -0.3562
|
| 19 |
+
7 P 14.5980 5.6080 4.7980 P.3 1 PPR 0.0770
|
| 20 |
+
8 O1P 15.9860 5.4370 4.1140 O.co2 1 PPR -0.5605
|
| 21 |
+
9 O2P 13.4770 5.3690 3.9050 O.co2 1 PPR -0.5605
|
| 22 |
+
10 O3P 14.5940 4.8220 6.0460 O.co2 1 PPR -0.5605
|
| 23 |
+
11 H1 14.8622 7.6902 6.2743 H 1 PPR 0.0688
|
| 24 |
+
12 H2 14.9446 8.1371 4.5365 H 1 PPR 0.0688
|
| 25 |
+
@<TRIPOS>BOND
|
| 26 |
+
1 4 1 1
|
| 27 |
+
2 1 3 ar
|
| 28 |
+
3 1 2 ar
|
| 29 |
+
4 4 6 2
|
| 30 |
+
5 4 5 1
|
| 31 |
+
6 5 7 1
|
| 32 |
+
7 7 10 ar
|
| 33 |
+
8 7 9 ar
|
| 34 |
+
9 7 8 ar
|
| 35 |
+
10 5 11 1
|
| 36 |
+
11 5 12 1
|
| 37 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 38 |
+
1 PPR 1
|
| 39 |
+
|
1kc7/1kc7_ligand.sdf
ADDED
|
@@ -0,0 +1,35 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1kc7_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
15 14 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
12.2140 8.4000 4.2270 C 0 0 0 0 0
|
| 6 |
+
12.8380 8.8970 3.2100 O 0 0 0 0 0
|
| 7 |
+
10.9970 8.4700 4.3360 O 0 0 0 0 0
|
| 8 |
+
13.0990 7.7160 5.2690 C 0 0 0 0 0
|
| 9 |
+
14.4390 7.5000 5.2770 C 0 0 0 0 0
|
| 10 |
+
12.4330 7.2480 6.3020 O 0 0 0 0 0
|
| 11 |
+
14.5980 5.6080 4.7980 P 0 0 0 0 0
|
| 12 |
+
15.9860 5.4370 4.1140 O 0 0 0 0 0
|
| 13 |
+
13.4770 5.3690 3.9050 O 0 0 0 0 0
|
| 14 |
+
14.5940 4.8220 6.0460 O 0 0 0 0 0
|
| 15 |
+
13.7804 8.7421 3.3073 H 0 0 0 0 0
|
| 16 |
+
14.8935 7.7270 6.2414 H 0 0 0 0 0
|
| 17 |
+
14.9720 8.1527 4.5857 H 0 0 0 0 0
|
| 18 |
+
16.6804 5.6078 4.7545 H 0 0 0 0 0
|
| 19 |
+
15.3682 5.0471 6.5671 H 0 0 0 0 0
|
| 20 |
+
4 1 1 0 0 0
|
| 21 |
+
1 3 2 0 0 0
|
| 22 |
+
1 2 1 0 0 0
|
| 23 |
+
4 6 2 0 0 0
|
| 24 |
+
4 5 1 0 0 0
|
| 25 |
+
5 7 1 0 0 0
|
| 26 |
+
7 10 1 0 0 0
|
| 27 |
+
7 9 2 0 0 0
|
| 28 |
+
7 8 1 0 0 0
|
| 29 |
+
2 11 1 0 0 0
|
| 30 |
+
5 12 1 0 0 0
|
| 31 |
+
5 13 1 0 0 0
|
| 32 |
+
8 14 1 0 0 0
|
| 33 |
+
10 15 1 0 0 0
|
| 34 |
+
M END
|
| 35 |
+
$$$$
|
1kc7/1kc7_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1kc7/1kc7_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ouk/1ouk_ligand.mol2
ADDED
|
@@ -0,0 +1,154 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ouk_ligand
|
| 7 |
+
67 71 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C50 48.8660 37.8810 28.9940 C.3 1 084 -0.0316
|
| 14 |
+
2 C49 48.2050 36.9510 29.6760 C.3 1 084 0.0726
|
| 15 |
+
3 N48 47.0720 37.5940 30.4500 N.pl3 1 084 -0.2770
|
| 16 |
+
4 C40 46.0840 37.0210 31.2700 C.ar 1 084 0.1825
|
| 17 |
+
5 N39 45.3000 37.7980 32.0790 N.ar 1 084 -0.2639
|
| 18 |
+
6 C38 44.3600 37.1260 32.8390 C.ar 1 084 0.0060
|
| 19 |
+
7 C37 44.1730 35.7180 32.8290 C.ar 1 084 -0.0229
|
| 20 |
+
8 C12 45.0270 34.9760 31.9610 C.ar 1 084 0.0673
|
| 21 |
+
9 N41 45.9620 35.6630 31.2030 N.ar 1 084 -0.2601
|
| 22 |
+
10 C1 44.9460 33.4660 31.8690 C.2 1 084 0.1096
|
| 23 |
+
11 C5 43.7640 32.6320 31.6230 C.2 1 084 0.0442
|
| 24 |
+
12 N4 44.1470 31.3300 31.6380 N.2 1 084 -0.3092
|
| 25 |
+
13 C3 45.4830 31.3670 31.8750 C.2 1 084 0.1300
|
| 26 |
+
14 C10 46.3470 30.0170 31.9900 C.3 1 084 0.0500
|
| 27 |
+
15 C13 46.7950 29.5360 33.4310 C.3 1 084 0.0076
|
| 28 |
+
16 C14 47.5950 28.1990 33.4220 C.3 1 084 -0.0309
|
| 29 |
+
17 N15 46.8650 27.1120 32.6760 N.4 1 084 0.2273
|
| 30 |
+
18 C16 46.4210 27.5160 31.2870 C.3 1 084 -0.0309
|
| 31 |
+
19 C17 45.5850 28.8310 31.2940 C.3 1 084 0.0076
|
| 32 |
+
20 N2 46.0340 32.6160 32.0190 N.pl3 1 084 -0.2342
|
| 33 |
+
21 C6 47.4420 33.0020 32.2860 C.3 1 084 0.0482
|
| 34 |
+
22 C11 42.3560 33.0670 31.3880 C.ar 1 084 0.0096
|
| 35 |
+
23 C28 41.3310 32.6070 32.2540 C.ar 1 084 -0.0272
|
| 36 |
+
24 C29 39.9600 33.0110 32.0590 C.ar 1 084 0.0461
|
| 37 |
+
25 C30 39.6450 33.9100 30.9370 C.ar 1 084 -0.0335
|
| 38 |
+
26 C31 40.6700 34.3740 30.0620 C.ar 1 084 -0.0337
|
| 39 |
+
27 C32 42.0040 33.9570 30.2870 C.ar 1 084 -0.0292
|
| 40 |
+
28 C44 38.8660 32.5000 33.0080 C.3 1 084 0.3764
|
| 41 |
+
29 F45 38.5890 31.2760 32.6640 F 1 084 -0.2201
|
| 42 |
+
30 F46 37.8140 33.2570 32.8650 F 1 084 -0.2201
|
| 43 |
+
31 F47 39.2280 32.5310 34.2780 F 1 084 -0.2201
|
| 44 |
+
32 C54 49.1270 36.0780 30.6230 C.ar 1 084 -0.0179
|
| 45 |
+
33 C60 49.3520 36.4390 32.0270 C.ar 1 084 -0.0581
|
| 46 |
+
34 C59 50.1880 35.6490 32.8850 C.ar 1 084 -0.0685
|
| 47 |
+
35 C58 50.8300 34.4780 32.3660 C.ar 1 084 -0.0687
|
| 48 |
+
36 C57 50.6370 34.0920 30.9960 C.ar 1 084 -0.0685
|
| 49 |
+
37 C56 49.7940 34.8830 30.1340 C.ar 1 084 -0.0581
|
| 50 |
+
38 H1 49.6873 37.4104 28.4337 H 1 084 0.0274
|
| 51 |
+
39 H2 49.2775 38.6247 29.6922 H 1 084 0.0274
|
| 52 |
+
40 H3 48.1803 38.3774 28.2916 H 1 084 0.0274
|
| 53 |
+
41 H4 47.7600 36.2637 28.9414 H 1 084 0.0721
|
| 54 |
+
42 H5 47.0166 38.6186 30.3608 H 1 084 0.1889
|
| 55 |
+
43 H6 43.7215 37.7149 33.4875 H 1 084 0.0864
|
| 56 |
+
44 H7 43.4239 35.2351 33.4460 H 1 084 0.0630
|
| 57 |
+
45 H8 47.2727 30.2022 31.4254 H 1 084 0.0561
|
| 58 |
+
46 H9 45.8943 29.3980 34.0471 H 1 084 0.0349
|
| 59 |
+
47 H10 47.4283 30.3170 33.8770 H 1 084 0.0349
|
| 60 |
+
48 H11 47.7538 27.8726 34.4604 H 1 084 0.0816
|
| 61 |
+
49 H12 48.5681 28.3701 32.9386 H 1 084 0.0816
|
| 62 |
+
50 H13 46.0486 26.8546 33.2082 H 1 084 0.2013
|
| 63 |
+
51 H14 47.4778 26.3158 32.5946 H 1 084 0.2013
|
| 64 |
+
52 H15 45.8066 26.7082 30.8628 H 1 084 0.0816
|
| 65 |
+
53 H16 47.3123 27.6666 30.6602 H 1 084 0.0816
|
| 66 |
+
54 H17 45.3625 29.1145 30.2547 H 1 084 0.0349
|
| 67 |
+
55 H18 44.6441 28.6494 31.8340 H 1 084 0.0349
|
| 68 |
+
56 H19 47.5179 34.0981 32.3391 H 1 084 0.0579
|
| 69 |
+
57 H20 48.0846 32.6288 31.4750 H 1 084 0.0579
|
| 70 |
+
58 H21 47.7670 32.5653 33.2418 H 1 084 0.0579
|
| 71 |
+
59 H22 41.5813 31.9429 33.0734 H 1 084 0.0834
|
| 72 |
+
60 H23 38.6201 34.2233 30.7740 H 1 084 0.0836
|
| 73 |
+
61 H24 40.4318 35.0358 29.2372 H 1 084 0.0693
|
| 74 |
+
62 H25 42.7853 34.3087 29.6230 H 1 084 0.0843
|
| 75 |
+
63 H26 48.8741 37.3260 32.4269 H 1 084 0.0557
|
| 76 |
+
64 H27 50.3330 35.9366 33.9201 H 1 084 0.0599
|
| 77 |
+
65 H28 51.4645 33.8804 33.0104 H 1 084 0.0559
|
| 78 |
+
66 H29 51.1257 33.2049 30.6096 H 1 084 0.0599
|
| 79 |
+
67 H30 49.6553 34.5807 29.1023 H 1 084 0.0557
|
| 80 |
+
@<TRIPOS>BOND
|
| 81 |
+
1 1 2 1
|
| 82 |
+
2 2 3 1
|
| 83 |
+
3 2 32 1
|
| 84 |
+
4 3 4 1
|
| 85 |
+
5 4 5 ar
|
| 86 |
+
6 4 9 ar
|
| 87 |
+
7 5 6 ar
|
| 88 |
+
8 6 7 ar
|
| 89 |
+
9 7 8 ar
|
| 90 |
+
10 8 9 ar
|
| 91 |
+
11 8 10 1
|
| 92 |
+
12 10 11 2
|
| 93 |
+
13 10 20 1
|
| 94 |
+
14 11 12 1
|
| 95 |
+
15 11 22 1
|
| 96 |
+
16 12 13 2
|
| 97 |
+
17 13 14 1
|
| 98 |
+
18 13 20 1
|
| 99 |
+
19 14 15 1
|
| 100 |
+
20 14 19 1
|
| 101 |
+
21 15 16 1
|
| 102 |
+
22 16 17 1
|
| 103 |
+
23 17 18 1
|
| 104 |
+
24 18 19 1
|
| 105 |
+
25 20 21 1
|
| 106 |
+
26 22 23 ar
|
| 107 |
+
27 22 27 ar
|
| 108 |
+
28 23 24 ar
|
| 109 |
+
29 24 25 ar
|
| 110 |
+
30 24 28 1
|
| 111 |
+
31 25 26 ar
|
| 112 |
+
32 26 27 ar
|
| 113 |
+
33 28 29 1
|
| 114 |
+
34 28 30 1
|
| 115 |
+
35 28 31 1
|
| 116 |
+
36 32 33 ar
|
| 117 |
+
37 32 37 ar
|
| 118 |
+
38 33 34 ar
|
| 119 |
+
39 34 35 ar
|
| 120 |
+
40 35 36 ar
|
| 121 |
+
41 36 37 ar
|
| 122 |
+
42 1 38 1
|
| 123 |
+
43 1 39 1
|
| 124 |
+
44 1 40 1
|
| 125 |
+
45 2 41 1
|
| 126 |
+
46 3 42 1
|
| 127 |
+
47 6 43 1
|
| 128 |
+
48 7 44 1
|
| 129 |
+
49 14 45 1
|
| 130 |
+
50 15 46 1
|
| 131 |
+
51 15 47 1
|
| 132 |
+
52 16 48 1
|
| 133 |
+
53 16 49 1
|
| 134 |
+
54 17 50 1
|
| 135 |
+
55 17 51 1
|
| 136 |
+
56 18 52 1
|
| 137 |
+
57 18 53 1
|
| 138 |
+
58 19 54 1
|
| 139 |
+
59 19 55 1
|
| 140 |
+
60 21 56 1
|
| 141 |
+
61 21 57 1
|
| 142 |
+
62 21 58 1
|
| 143 |
+
63 23 59 1
|
| 144 |
+
64 25 60 1
|
| 145 |
+
65 26 61 1
|
| 146 |
+
66 27 62 1
|
| 147 |
+
67 33 63 1
|
| 148 |
+
68 34 64 1
|
| 149 |
+
69 35 65 1
|
| 150 |
+
70 36 66 1
|
| 151 |
+
71 37 67 1
|
| 152 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 153 |
+
1 084 1
|
| 154 |
+
|
1ouk/1ouk_ligand.sdf
ADDED
|
@@ -0,0 +1,144 @@
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|
| 1 |
+
1ouk_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
67 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
48.8660 37.8810 28.9940 C 0 0 0 0 0
|
| 6 |
+
48.2050 36.9510 29.6760 C 0 0 0 0 0
|
| 7 |
+
47.0720 37.5940 30.4500 N 0 0 0 0 0
|
| 8 |
+
46.0840 37.0210 31.2700 C 0 0 0 0 0
|
| 9 |
+
45.3000 37.7980 32.0790 N 0 0 0 0 0
|
| 10 |
+
44.3600 37.1260 32.8390 C 0 0 0 0 0
|
| 11 |
+
44.1730 35.7180 32.8290 C 0 0 0 0 0
|
| 12 |
+
45.0270 34.9760 31.9610 C 0 0 0 0 0
|
| 13 |
+
45.9620 35.6630 31.2030 N 0 0 0 0 0
|
| 14 |
+
44.9460 33.4660 31.8690 C 0 0 0 0 0
|
| 15 |
+
43.7640 32.6320 31.6230 C 0 0 0 0 0
|
| 16 |
+
44.1470 31.3300 31.6380 N 0 0 0 0 0
|
| 17 |
+
45.4830 31.3670 31.8750 C 0 0 0 0 0
|
| 18 |
+
46.3470 30.0170 31.9900 C 0 0 0 0 0
|
| 19 |
+
46.7950 29.5360 33.4310 C 0 0 0 0 0
|
| 20 |
+
47.5950 28.1990 33.4220 C 0 0 0 0 0
|
| 21 |
+
46.8650 27.1120 32.6760 N 0 3 0 0 0
|
| 22 |
+
46.4210 27.5160 31.2870 C 0 0 0 0 0
|
| 23 |
+
45.5850 28.8310 31.2940 C 0 0 0 0 0
|
| 24 |
+
46.0340 32.6160 32.0190 N 0 0 0 0 0
|
| 25 |
+
47.4420 33.0020 32.2860 C 0 0 0 0 0
|
| 26 |
+
42.3560 33.0670 31.3880 C 0 0 0 0 0
|
| 27 |
+
41.3310 32.6070 32.2540 C 0 0 0 0 0
|
| 28 |
+
39.9600 33.0110 32.0590 C 0 0 0 0 0
|
| 29 |
+
39.6450 33.9100 30.9370 C 0 0 0 0 0
|
| 30 |
+
40.6700 34.3740 30.0620 C 0 0 0 0 0
|
| 31 |
+
42.0040 33.9570 30.2870 C 0 0 0 0 0
|
| 32 |
+
38.8660 32.5000 33.0080 C 0 0 0 0 0
|
| 33 |
+
38.5890 31.2760 32.6640 F 0 0 0 0 0
|
| 34 |
+
37.8140 33.2570 32.8650 F 0 0 0 0 0
|
| 35 |
+
39.2280 32.5310 34.2780 F 0 0 0 0 0
|
| 36 |
+
49.1270 36.0780 30.6230 C 0 0 0 0 0
|
| 37 |
+
49.3520 36.4390 32.0270 C 0 0 0 0 0
|
| 38 |
+
50.1880 35.6490 32.8850 C 0 0 0 0 0
|
| 39 |
+
50.8300 34.4780 32.3660 C 0 0 0 0 0
|
| 40 |
+
50.6370 34.0920 30.9960 C 0 0 0 0 0
|
| 41 |
+
49.7940 34.8830 30.1340 C 0 0 0 0 0
|
| 42 |
+
49.3537 38.5628 29.6907 H 0 0 0 0 0
|
| 43 |
+
49.6173 37.4033 28.3651 H 0 0 0 0 0
|
| 44 |
+
48.1671 38.4368 28.3689 H 0 0 0 0 0
|
| 45 |
+
47.7990 36.2498 28.9469 H 0 0 0 0 0
|
| 46 |
+
47.0171 38.6087 30.3617 H 0 0 0 0 0
|
| 47 |
+
43.7179 37.7181 33.4911 H 0 0 0 0 0
|
| 48 |
+
43.4197 35.2324 33.4494 H 0 0 0 0 0
|
| 49 |
+
47.2772 30.2912 31.4924 H 0 0 0 0 0
|
| 50 |
+
45.8904 29.3715 34.0164 H 0 0 0 0 0
|
| 51 |
+
47.4483 30.3048 33.8436 H 0 0 0 0 0
|
| 52 |
+
47.7294 27.8743 34.4538 H 0 0 0 0 0
|
| 53 |
+
48.5483 28.3746 32.9235 H 0 0 0 0 0
|
| 54 |
+
46.0256 26.8877 33.2102 H 0 0 0 0 0
|
| 55 |
+
47.5096 26.3283 32.5731 H 0 0 0 0 0
|
| 56 |
+
45.7949 26.7188 30.8863 H 0 0 0 0 0
|
| 57 |
+
47.3121 27.6844 30.6822 H 0 0 0 0 0
|
| 58 |
+
45.3904 29.1141 30.2596 H 0 0 0 0 0
|
| 59 |
+
44.6665 28.6454 31.8508 H 0 0 0 0 0
|
| 60 |
+
47.8038 33.6349 31.4756 H 0 0 0 0 0
|
| 61 |
+
47.4952 33.5490 33.2273 H 0 0 0 0 0
|
| 62 |
+
48.0574 32.1047 32.3504 H 0 0 0 0 0
|
| 63 |
+
41.5827 31.9392 33.0779 H 0 0 0 0 0
|
| 64 |
+
38.6145 34.2250 30.7731 H 0 0 0 0 0
|
| 65 |
+
40.4305 35.0395 29.2326 H 0 0 0 0 0
|
| 66 |
+
42.7897 34.3106 29.6193 H 0 0 0 0 0
|
| 67 |
+
48.8714 37.3309 32.4291 H 0 0 0 0 0
|
| 68 |
+
50.3338 35.9382 33.9258 H 0 0 0 0 0
|
| 69 |
+
51.4680 33.8771 33.0140 H 0 0 0 0 0
|
| 70 |
+
51.1284 33.2000 30.6074 H 0 0 0 0 0
|
| 71 |
+
49.6545 34.5790 29.0966 H 0 0 0 0 0
|
| 72 |
+
1 2 1 0 0 0
|
| 73 |
+
2 3 1 0 0 0
|
| 74 |
+
2 32 1 0 0 0
|
| 75 |
+
3 4 1 0 0 0
|
| 76 |
+
4 5 4 0 0 0
|
| 77 |
+
4 9 4 0 0 0
|
| 78 |
+
5 6 4 0 0 0
|
| 79 |
+
6 7 4 0 0 0
|
| 80 |
+
7 8 4 0 0 0
|
| 81 |
+
8 9 4 0 0 0
|
| 82 |
+
8 10 1 0 0 0
|
| 83 |
+
10 11 4 0 0 0
|
| 84 |
+
10 20 4 0 0 0
|
| 85 |
+
11 12 4 0 0 0
|
| 86 |
+
11 22 1 0 0 0
|
| 87 |
+
12 13 4 0 0 0
|
| 88 |
+
13 14 1 0 0 0
|
| 89 |
+
13 20 4 0 0 0
|
| 90 |
+
14 15 1 0 0 0
|
| 91 |
+
14 19 1 0 0 0
|
| 92 |
+
15 16 1 0 0 0
|
| 93 |
+
16 17 1 0 0 0
|
| 94 |
+
17 18 1 0 0 0
|
| 95 |
+
18 19 1 0 0 0
|
| 96 |
+
20 21 1 0 0 0
|
| 97 |
+
22 23 4 0 0 0
|
| 98 |
+
22 27 4 0 0 0
|
| 99 |
+
23 24 4 0 0 0
|
| 100 |
+
24 25 4 0 0 0
|
| 101 |
+
24 28 1 0 0 0
|
| 102 |
+
25 26 4 0 0 0
|
| 103 |
+
26 27 4 0 0 0
|
| 104 |
+
28 29 1 0 0 0
|
| 105 |
+
28 30 1 0 0 0
|
| 106 |
+
28 31 1 0 0 0
|
| 107 |
+
32 33 4 0 0 0
|
| 108 |
+
32 37 4 0 0 0
|
| 109 |
+
33 34 4 0 0 0
|
| 110 |
+
34 35 4 0 0 0
|
| 111 |
+
35 36 4 0 0 0
|
| 112 |
+
36 37 4 0 0 0
|
| 113 |
+
1 38 1 0 0 0
|
| 114 |
+
1 39 1 0 0 0
|
| 115 |
+
1 40 1 0 0 0
|
| 116 |
+
2 41 1 0 0 0
|
| 117 |
+
3 42 1 0 0 0
|
| 118 |
+
6 43 1 0 0 0
|
| 119 |
+
7 44 1 0 0 0
|
| 120 |
+
14 45 1 0 0 0
|
| 121 |
+
15 46 1 0 0 0
|
| 122 |
+
15 47 1 0 0 0
|
| 123 |
+
16 48 1 0 0 0
|
| 124 |
+
16 49 1 0 0 0
|
| 125 |
+
17 50 1 0 0 0
|
| 126 |
+
17 51 1 0 0 0
|
| 127 |
+
18 52 1 0 0 0
|
| 128 |
+
18 53 1 0 0 0
|
| 129 |
+
19 54 1 0 0 0
|
| 130 |
+
19 55 1 0 0 0
|
| 131 |
+
21 56 1 0 0 0
|
| 132 |
+
21 57 1 0 0 0
|
| 133 |
+
21 58 1 0 0 0
|
| 134 |
+
23 59 1 0 0 0
|
| 135 |
+
25 60 1 0 0 0
|
| 136 |
+
26 61 1 0 0 0
|
| 137 |
+
27 62 1 0 0 0
|
| 138 |
+
33 63 1 0 0 0
|
| 139 |
+
34 64 1 0 0 0
|
| 140 |
+
35 65 1 0 0 0
|
| 141 |
+
36 66 1 0 0 0
|
| 142 |
+
37 67 1 0 0 0
|
| 143 |
+
M END
|
| 144 |
+
$$$$
|
1ouk/1ouk_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ouk/1ouk_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qbn/1qbn_ligand.mol2
ADDED
|
@@ -0,0 +1,117 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
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|
|
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|
|
|
|
|
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|
|
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|
|
|
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|
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|
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|
|
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|
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|
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|
|
|
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|
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|
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|
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|
|
|
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|
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|
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|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1qbn_ligand
|
| 7 |
+
49 52 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 8.4360 25.0980 19.7900 C.ar 1 688 0.0015
|
| 14 |
+
2 C2 9.2620 26.1940 19.3850 C.ar 1 688 0.0131
|
| 15 |
+
3 C3 10.6500 25.9330 19.2850 C.ar 1 688 0.0018
|
| 16 |
+
4 C4 11.0780 24.5730 19.2860 C.ar 1 688 0.1814
|
| 17 |
+
5 N5 10.2640 23.5490 19.5690 N.ar 1 688 -0.2398
|
| 18 |
+
6 C6 8.9360 23.7950 19.7040 C.ar 1 688 0.1789
|
| 19 |
+
7 O1 12.3380 24.2640 18.8910 O.3 1 688 -0.2415
|
| 20 |
+
8 O2 8.1790 22.7170 20.0600 O.3 1 688 -0.2450
|
| 21 |
+
9 C7 8.7860 27.4790 19.4860 C.2 1 688 0.0668
|
| 22 |
+
10 O3 9.5170 28.4530 19.4130 O.co2 1 688 -0.5578
|
| 23 |
+
11 O4 7.4780 27.6860 19.6860 O.co2 1 688 -0.5578
|
| 24 |
+
12 C11 8.7770 21.5570 20.5010 C.ar 1 688 0.1486
|
| 25 |
+
13 C12 8.5490 20.4910 19.6100 C.ar 1 688 -0.0307
|
| 26 |
+
14 C13 9.0190 19.2080 19.8720 C.ar 1 688 0.0070
|
| 27 |
+
15 C14 9.7720 18.9710 21.0620 C.ar 1 688 -0.0757
|
| 28 |
+
16 C15 10.0260 20.0430 21.9510 C.ar 1 688 -0.0403
|
| 29 |
+
17 C16 9.5140 21.3370 21.6660 C.ar 1 688 0.1219
|
| 30 |
+
18 C17 8.7720 18.1590 18.9400 C.cat 1 688 0.2271
|
| 31 |
+
19 N11 8.0230 18.2430 17.8670 N.pl3 1 688 -0.2735
|
| 32 |
+
20 N12 9.3080 16.9500 19.0890 N.pl3 1 688 -0.2735
|
| 33 |
+
21 O11 9.8170 22.3350 22.5530 O.3 1 688 -0.3357
|
| 34 |
+
22 C21 13.4420 25.0430 18.8220 C.ar 1 688 0.1213
|
| 35 |
+
23 C22 13.5780 26.0610 19.7880 C.ar 1 688 -0.0267
|
| 36 |
+
24 C23 14.7230 26.8870 19.7690 C.ar 1 688 -0.0673
|
| 37 |
+
25 C24 15.6630 26.6870 18.7470 C.ar 1 688 -0.0588
|
| 38 |
+
26 C25 15.5200 25.6990 17.7620 C.ar 1 688 0.0178
|
| 39 |
+
27 C26 14.3780 24.8600 17.7760 C.ar 1 688 -0.0153
|
| 40 |
+
28 C27 16.4350 25.4490 16.7160 C.2 1 688 0.1333
|
| 41 |
+
29 N21 17.5250 26.1450 16.3940 N.pl3 1 688 -0.2618
|
| 42 |
+
30 N22 16.5180 24.2260 16.1370 N.2 1 688 -0.3247
|
| 43 |
+
31 C28 17.6700 24.1240 15.3190 C.2 1 688 -0.0199
|
| 44 |
+
32 C29 18.2440 25.5550 15.3330 C.2 1 688 0.0363
|
| 45 |
+
33 H1 7.4327 25.2761 20.1598 H 1 688 0.0583
|
| 46 |
+
34 H2 11.3661 26.7433 19.2099 H 1 688 0.0583
|
| 47 |
+
35 H3 7.9936 20.6744 18.6974 H 1 688 0.0522
|
| 48 |
+
36 H4 10.1462 17.9779 21.2829 H 1 688 0.0503
|
| 49 |
+
37 H5 10.6107 19.8765 22.8485 H 1 688 0.0511
|
| 50 |
+
38 H6 7.9074 17.4232 17.2542 H 1 688 0.3180
|
| 51 |
+
39 H7 7.5503 19.1287 17.6370 H 1 688 0.3180
|
| 52 |
+
40 H8 9.9187 16.7531 19.8947 H 1 688 0.3180
|
| 53 |
+
41 H9 9.1121 16.2112 18.3986 H 1 688 0.3180
|
| 54 |
+
42 H10 10.7602 22.4381 22.6019 H 1 688 0.2448
|
| 55 |
+
43 H11 12.8101 26.2083 20.5388 H 1 688 0.0564
|
| 56 |
+
44 H12 14.8713 27.6529 20.5217 H 1 688 0.0595
|
| 57 |
+
45 H13 16.5391 27.3247 18.7173 H 1 688 0.0550
|
| 58 |
+
46 H14 14.2267 24.1051 17.0130 H 1 688 0.0567
|
| 59 |
+
47 H15 17.8102 27.0149 16.8661 H 1 688 0.2382
|
| 60 |
+
48 H16 18.0571 23.2460 14.8041 H 1 688 0.0471
|
| 61 |
+
49 H17 19.0057 25.9954 14.6913 H 1 688 0.0891
|
| 62 |
+
@<TRIPOS>BOND
|
| 63 |
+
1 1 6 ar
|
| 64 |
+
2 1 2 ar
|
| 65 |
+
3 2 9 1
|
| 66 |
+
4 2 3 ar
|
| 67 |
+
5 3 4 ar
|
| 68 |
+
6 4 7 1
|
| 69 |
+
7 4 5 ar
|
| 70 |
+
8 5 6 ar
|
| 71 |
+
9 6 8 1
|
| 72 |
+
10 8 12 1
|
| 73 |
+
11 12 17 ar
|
| 74 |
+
12 12 13 ar
|
| 75 |
+
13 13 14 ar
|
| 76 |
+
14 14 18 1
|
| 77 |
+
15 14 15 ar
|
| 78 |
+
16 15 16 ar
|
| 79 |
+
17 16 17 ar
|
| 80 |
+
18 17 21 1
|
| 81 |
+
19 18 20 ar
|
| 82 |
+
20 18 19 ar
|
| 83 |
+
21 7 22 1
|
| 84 |
+
22 22 27 ar
|
| 85 |
+
23 22 23 ar
|
| 86 |
+
24 23 24 ar
|
| 87 |
+
25 24 25 ar
|
| 88 |
+
26 25 26 ar
|
| 89 |
+
27 26 28 1
|
| 90 |
+
28 26 27 ar
|
| 91 |
+
29 28 30 2
|
| 92 |
+
30 28 29 1
|
| 93 |
+
31 29 32 1
|
| 94 |
+
32 32 31 2
|
| 95 |
+
33 31 30 1
|
| 96 |
+
34 9 11 ar
|
| 97 |
+
35 9 10 ar
|
| 98 |
+
36 1 33 1
|
| 99 |
+
37 3 34 1
|
| 100 |
+
38 13 35 1
|
| 101 |
+
39 15 36 1
|
| 102 |
+
40 16 37 1
|
| 103 |
+
41 19 38 1
|
| 104 |
+
42 19 39 1
|
| 105 |
+
43 20 40 1
|
| 106 |
+
44 20 41 1
|
| 107 |
+
45 21 42 1
|
| 108 |
+
46 23 43 1
|
| 109 |
+
47 24 44 1
|
| 110 |
+
48 25 45 1
|
| 111 |
+
49 27 46 1
|
| 112 |
+
50 29 47 1
|
| 113 |
+
51 31 48 1
|
| 114 |
+
52 32 49 1
|
| 115 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 116 |
+
1 688 1
|
| 117 |
+
|
1qbn/1qbn_ligand.sdf
ADDED
|
@@ -0,0 +1,105 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1qbn_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
48 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
8.4360 25.0980 19.7900 C 0 0 0 0 0
|
| 6 |
+
9.2620 26.1940 19.3850 C 0 0 0 0 0
|
| 7 |
+
10.6500 25.9330 19.2850 C 0 0 0 0 0
|
| 8 |
+
11.0780 24.5730 19.2860 C 0 0 0 0 0
|
| 9 |
+
10.2640 23.5490 19.5690 N 0 0 0 0 0
|
| 10 |
+
8.9360 23.7950 19.7040 C 0 0 0 0 0
|
| 11 |
+
12.3380 24.2640 18.8910 O 0 0 0 0 0
|
| 12 |
+
8.1790 22.7170 20.0600 O 0 0 0 0 0
|
| 13 |
+
8.7860 27.4790 19.4860 C 0 0 0 0 0
|
| 14 |
+
9.5170 28.4530 19.4130 O 0 0 0 0 0
|
| 15 |
+
7.4780 27.6860 19.6860 O 0 0 0 0 0
|
| 16 |
+
8.7770 21.5570 20.5010 C 0 0 0 0 0
|
| 17 |
+
8.5490 20.4910 19.6100 C 0 0 0 0 0
|
| 18 |
+
9.0190 19.2080 19.8720 C 0 0 0 0 0
|
| 19 |
+
9.7720 18.9710 21.0620 C 0 0 0 0 0
|
| 20 |
+
10.0260 20.0430 21.9510 C 0 0 0 0 0
|
| 21 |
+
9.5140 21.3370 21.6660 C 0 0 0 0 0
|
| 22 |
+
8.7720 18.1590 18.9400 C 0 0 0 0 0
|
| 23 |
+
8.0230 18.2430 17.8670 N 0 0 0 0 0
|
| 24 |
+
9.3080 16.9500 19.0890 N 0 0 0 0 0
|
| 25 |
+
9.8170 22.3350 22.5530 O 0 0 0 0 0
|
| 26 |
+
13.4420 25.0430 18.8220 C 0 0 0 0 0
|
| 27 |
+
13.5780 26.0610 19.7880 C 0 0 0 0 0
|
| 28 |
+
14.7230 26.8870 19.7690 C 0 0 0 0 0
|
| 29 |
+
15.6630 26.6870 18.7470 C 0 0 0 0 0
|
| 30 |
+
15.5200 25.6990 17.7620 C 0 0 0 0 0
|
| 31 |
+
14.3780 24.8600 17.7760 C 0 0 0 0 0
|
| 32 |
+
16.4350 25.4490 16.7160 C 0 0 0 0 0
|
| 33 |
+
17.5250 26.1450 16.3940 N 0 0 0 0 0
|
| 34 |
+
16.5180 24.2260 16.1370 N 0 0 0 0 0
|
| 35 |
+
17.6700 24.1240 15.3190 C 0 0 0 0 0
|
| 36 |
+
18.2440 25.5550 15.3330 C 0 0 0 0 0
|
| 37 |
+
7.4271 25.2770 20.1618 H 0 0 0 0 0
|
| 38 |
+
11.3701 26.7478 19.2095 H 0 0 0 0 0
|
| 39 |
+
7.0234 26.8412 19.7229 H 0 0 0 0 0
|
| 40 |
+
7.9905 20.6754 18.6923 H 0 0 0 0 0
|
| 41 |
+
10.1483 17.9724 21.2841 H 0 0 0 0 0
|
| 42 |
+
10.6140 19.8756 22.8534 H 0 0 0 0 0
|
| 43 |
+
7.5549 19.1201 17.6392 H 0 0 0 0 0
|
| 44 |
+
9.1140 16.2183 18.4053 H 0 0 0 0 0
|
| 45 |
+
9.9128 16.7551 19.8869 H 0 0 0 0 0
|
| 46 |
+
10.3272 21.9712 23.2803 H 0 0 0 0 0
|
| 47 |
+
12.8059 26.2091 20.5430 H 0 0 0 0 0
|
| 48 |
+
14.8721 27.6571 20.5258 H 0 0 0 0 0
|
| 49 |
+
16.5439 27.3282 18.7172 H 0 0 0 0 0
|
| 50 |
+
14.2258 24.1009 17.0087 H 0 0 0 0 0
|
| 51 |
+
18.0575 23.2452 14.8036 H 0 0 0 0 0
|
| 52 |
+
19.0064 25.9958 14.6907 H 0 0 0 0 0
|
| 53 |
+
1 6 4 0 0 0
|
| 54 |
+
1 2 4 0 0 0
|
| 55 |
+
2 9 1 0 0 0
|
| 56 |
+
2 3 4 0 0 0
|
| 57 |
+
3 4 4 0 0 0
|
| 58 |
+
4 7 1 0 0 0
|
| 59 |
+
4 5 4 0 0 0
|
| 60 |
+
5 6 4 0 0 0
|
| 61 |
+
6 8 1 0 0 0
|
| 62 |
+
8 12 1 0 0 0
|
| 63 |
+
12 17 4 0 0 0
|
| 64 |
+
12 13 4 0 0 0
|
| 65 |
+
13 14 4 0 0 0
|
| 66 |
+
14 18 1 0 0 0
|
| 67 |
+
14 15 4 0 0 0
|
| 68 |
+
15 16 4 0 0 0
|
| 69 |
+
16 17 4 0 0 0
|
| 70 |
+
17 21 1 0 0 0
|
| 71 |
+
18 20 1 0 0 0
|
| 72 |
+
18 19 2 0 0 0
|
| 73 |
+
7 22 1 0 0 0
|
| 74 |
+
22 27 4 0 0 0
|
| 75 |
+
22 23 4 0 0 0
|
| 76 |
+
23 24 4 0 0 0
|
| 77 |
+
24 25 4 0 0 0
|
| 78 |
+
25 26 4 0 0 0
|
| 79 |
+
26 28 1 0 0 0
|
| 80 |
+
26 27 4 0 0 0
|
| 81 |
+
28 30 4 0 0 0
|
| 82 |
+
28 29 4 0 0 0
|
| 83 |
+
29 32 4 0 0 0
|
| 84 |
+
32 31 4 0 0 0
|
| 85 |
+
31 30 4 0 0 0
|
| 86 |
+
9 11 1 0 0 0
|
| 87 |
+
9 10 2 0 0 0
|
| 88 |
+
1 33 1 0 0 0
|
| 89 |
+
3 34 1 0 0 0
|
| 90 |
+
11 35 1 0 0 0
|
| 91 |
+
13 36 1 0 0 0
|
| 92 |
+
15 37 1 0 0 0
|
| 93 |
+
16 38 1 0 0 0
|
| 94 |
+
19 39 1 0 0 0
|
| 95 |
+
20 40 1 0 0 0
|
| 96 |
+
20 41 1 0 0 0
|
| 97 |
+
21 42 1 0 0 0
|
| 98 |
+
23 43 1 0 0 0
|
| 99 |
+
24 44 1 0 0 0
|
| 100 |
+
25 45 1 0 0 0
|
| 101 |
+
27 46 1 0 0 0
|
| 102 |
+
31 47 1 0 0 0
|
| 103 |
+
32 48 1 0 0 0
|
| 104 |
+
M END
|
| 105 |
+
$$$$
|
1qbn/1qbn_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qbn/1qbn_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tqf/1tqf_ligand.mol2
ADDED
|
@@ -0,0 +1,168 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1tqf_ligand
|
| 7 |
+
75 77 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 29.1450 47.9380 -1.4330 C.ar 1 32P -0.0685
|
| 14 |
+
2 C2 29.6830 48.6860 -0.3040 C.ar 1 32P -0.0687
|
| 15 |
+
3 C3 28.9440 48.9120 0.9340 C.ar 1 32P -0.0685
|
| 16 |
+
4 C4 27.6110 48.3430 1.0500 C.ar 1 32P -0.0587
|
| 17 |
+
5 C5 27.0730 47.5700 -0.0740 C.ar 1 32P -0.0193
|
| 18 |
+
6 C6 27.8150 47.3690 -1.3180 C.ar 1 32P -0.0587
|
| 19 |
+
7 S1 25.7840 45.3610 0.8680 S.o2 1 32P 0.1102
|
| 20 |
+
8 O1 26.8070 44.5430 -0.0520 O.3 1 32P -0.1701
|
| 21 |
+
9 O2 24.4800 44.7680 0.7460 O.2 1 32P -0.1411
|
| 22 |
+
10 O3 26.3500 45.5060 2.1580 O.2 1 32P -0.1411
|
| 23 |
+
11 C7 25.7000 46.9510 0.0570 C.3 1 32P 0.1303
|
| 24 |
+
12 C8 27.9080 43.9220 0.5350 C.ar 1 32P 0.1199
|
| 25 |
+
13 C9 27.9110 42.4880 0.5710 C.ar 1 32P 0.0016
|
| 26 |
+
14 C10 29.0410 41.7640 1.0760 C.ar 1 32P 0.0911
|
| 27 |
+
15 C11 30.1700 42.5090 1.5700 C.ar 1 32P -0.0243
|
| 28 |
+
16 C12 30.1950 43.9430 1.5680 C.ar 1 32P 0.0330
|
| 29 |
+
17 C13 29.0560 44.6430 1.0390 C.ar 1 32P -0.0221
|
| 30 |
+
18 O4 28.9570 40.3800 0.9750 O.3 1 32P -0.2994
|
| 31 |
+
19 C14 31.3560 44.7110 2.0600 C.2 1 32P 0.2020
|
| 32 |
+
20 C15 29.8550 39.4890 1.6800 C.3 1 32P 0.1587
|
| 33 |
+
21 C16 31.2210 39.4660 1.0150 C.2 1 32P 0.2069
|
| 34 |
+
22 N1 32.1790 38.9480 1.8100 N.am 1 32P -0.2847
|
| 35 |
+
23 O5 31.3680 39.8700 -0.1400 O.2 1 32P -0.3941
|
| 36 |
+
24 N2 32.0960 44.1180 3.0160 N.am 1 32P -0.2729
|
| 37 |
+
25 O6 31.6650 45.8270 1.6380 O.2 1 32P -0.3845
|
| 38 |
+
26 C17 33.1220 44.8870 3.7140 C.3 1 32P 0.0705
|
| 39 |
+
27 C18 34.3680 44.0050 3.8410 C.3 1 32P -0.0325
|
| 40 |
+
28 C19 34.6720 41.2220 0.1430 C.3 1 32P -0.0126
|
| 41 |
+
29 C20 34.3900 41.0360 1.6310 C.3 1 32P -0.0464
|
| 42 |
+
30 C21 34.5560 39.5900 2.0620 C.3 1 32P -0.0326
|
| 43 |
+
31 C22 33.5440 38.6830 1.3730 C.3 1 32P 0.0310
|
| 44 |
+
32 N3 34.7350 42.7940 -1.7160 N.4 1 32P 0.2185
|
| 45 |
+
33 C23 34.4590 42.6720 -0.2750 C.3 1 32P -0.0354
|
| 46 |
+
34 C24 32.2830 44.4750 6.1330 C.ar 1 32P -0.0598
|
| 47 |
+
35 C25 32.6680 45.3850 5.0380 C.ar 1 32P -0.0221
|
| 48 |
+
36 C26 32.6390 46.8350 5.1450 C.ar 1 32P -0.0598
|
| 49 |
+
37 C27 32.2320 47.4130 6.3880 C.ar 1 32P -0.0348
|
| 50 |
+
38 C28 31.9080 46.5040 7.4680 C.ar 1 32P 0.1248
|
| 51 |
+
39 C29 31.9150 45.0580 7.3940 C.ar 1 32P -0.0348
|
| 52 |
+
40 F1 31.5670 47.0590 8.6200 F 1 32P -0.1893
|
| 53 |
+
41 H1 29.7258 47.8094 -2.3392 H 1 32P 0.0599
|
| 54 |
+
42 H2 30.6832 49.0955 -0.3880 H 1 32P 0.0559
|
| 55 |
+
43 H3 29.3766 49.4878 1.7442 H 1 32P 0.0599
|
| 56 |
+
44 H4 27.0256 48.4876 1.9508 H 1 32P 0.0557
|
| 57 |
+
45 H5 27.3807 46.8069 -2.1369 H 1 32P 0.0557
|
| 58 |
+
46 H6 25.2681 46.8199 -0.9461 H 1 32P 0.0693
|
| 59 |
+
47 H7 25.0587 47.6217 0.6476 H 1 32P 0.0693
|
| 60 |
+
48 H8 27.0457 41.9433 0.2109 H 1 32P 0.0499
|
| 61 |
+
49 H9 31.0275 41.9693 1.9553 H 1 32P 0.0502
|
| 62 |
+
50 H10 29.0577 45.7268 1.0176 H 1 32P 0.0502
|
| 63 |
+
51 H11 29.4336 38.4729 1.6743 H 1 32P 0.0859
|
| 64 |
+
52 H12 29.9649 39.8346 2.7185 H 1 32P 0.0859
|
| 65 |
+
53 H13 31.9385 38.7327 2.7565 H 1 32P 0.1851
|
| 66 |
+
54 H14 31.9437 43.1569 3.2464 H 1 32P 0.1874
|
| 67 |
+
55 H15 33.3750 45.7630 3.0987 H 1 32P 0.0708
|
| 68 |
+
56 H16 35.1592 44.5614 4.3648 H 1 32P 0.0273
|
| 69 |
+
57 H17 34.7209 43.7223 2.8383 H 1 32P 0.0273
|
| 70 |
+
58 H18 34.1187 43.0980 4.4112 H 1 32P 0.0273
|
| 71 |
+
59 H19 33.9937 40.5774 -0.4352 H 1 32P 0.0317
|
| 72 |
+
60 H20 35.7140 40.9371 -0.0642 H 1 32P 0.0317
|
| 73 |
+
61 H21 33.3575 41.3530 1.8397 H 1 32P 0.0268
|
| 74 |
+
62 H22 35.0889 41.6610 2.2063 H 1 32P 0.0268
|
| 75 |
+
63 H23 34.4134 39.5227 3.1506 H 1 32P 0.0285
|
| 76 |
+
64 H24 35.5711 39.2542 1.8037 H 1 32P 0.0285
|
| 77 |
+
65 H25 33.6057 38.8446 0.2867 H 1 32P 0.0520
|
| 78 |
+
66 H26 33.7925 37.6364 1.6028 H 1 32P 0.0520
|
| 79 |
+
67 H27 34.5973 43.7499 -2.0047 H 1 32P 0.1994
|
| 80 |
+
68 H28 34.1088 42.1943 -2.2300 H 1 32P 0.1994
|
| 81 |
+
69 H29 35.6879 42.5214 -1.8999 H 1 32P 0.1994
|
| 82 |
+
70 H30 35.1423 43.3239 0.2891 H 1 32P 0.0813
|
| 83 |
+
71 H31 33.4191 42.9669 -0.0712 H 1 32P 0.0813
|
| 84 |
+
72 H32 32.2778 43.4003 5.9911 H 1 32P 0.0548
|
| 85 |
+
73 H33 32.9184 47.4608 4.3051 H 1 32P 0.0548
|
| 86 |
+
74 H34 32.1686 48.4875 6.5167 H 1 32P 0.0587
|
| 87 |
+
75 H35 31.6551 44.4444 8.2490 H 1 32P 0.0587
|
| 88 |
+
@<TRIPOS>BOND
|
| 89 |
+
1 1 2 ar
|
| 90 |
+
2 6 1 ar
|
| 91 |
+
3 3 2 ar
|
| 92 |
+
4 4 3 ar
|
| 93 |
+
5 5 4 ar
|
| 94 |
+
6 5 6 ar
|
| 95 |
+
7 11 5 1
|
| 96 |
+
8 8 7 1
|
| 97 |
+
9 7 9 2
|
| 98 |
+
10 7 10 2
|
| 99 |
+
11 7 11 1
|
| 100 |
+
12 12 8 1
|
| 101 |
+
13 13 12 ar
|
| 102 |
+
14 12 17 ar
|
| 103 |
+
15 14 13 ar
|
| 104 |
+
16 14 15 ar
|
| 105 |
+
17 18 14 1
|
| 106 |
+
18 15 16 ar
|
| 107 |
+
19 16 17 ar
|
| 108 |
+
20 16 19 1
|
| 109 |
+
21 20 18 1
|
| 110 |
+
22 19 24 am
|
| 111 |
+
23 19 25 2
|
| 112 |
+
24 21 20 1
|
| 113 |
+
25 22 21 am
|
| 114 |
+
26 21 23 2
|
| 115 |
+
27 31 22 1
|
| 116 |
+
28 24 26 1
|
| 117 |
+
29 26 27 1
|
| 118 |
+
30 26 35 1
|
| 119 |
+
31 29 28 1
|
| 120 |
+
32 28 33 1
|
| 121 |
+
33 30 29 1
|
| 122 |
+
34 30 31 1
|
| 123 |
+
35 33 32 1
|
| 124 |
+
36 35 34 ar
|
| 125 |
+
37 34 39 ar
|
| 126 |
+
38 35 36 ar
|
| 127 |
+
39 36 37 ar
|
| 128 |
+
40 37 38 ar
|
| 129 |
+
41 38 39 ar
|
| 130 |
+
42 38 40 1
|
| 131 |
+
43 1 41 1
|
| 132 |
+
44 2 42 1
|
| 133 |
+
45 3 43 1
|
| 134 |
+
46 4 44 1
|
| 135 |
+
47 6 45 1
|
| 136 |
+
48 11 46 1
|
| 137 |
+
49 11 47 1
|
| 138 |
+
50 13 48 1
|
| 139 |
+
51 15 49 1
|
| 140 |
+
52 17 50 1
|
| 141 |
+
53 20 51 1
|
| 142 |
+
54 20 52 1
|
| 143 |
+
55 22 53 1
|
| 144 |
+
56 24 54 1
|
| 145 |
+
57 26 55 1
|
| 146 |
+
58 27 56 1
|
| 147 |
+
59 27 57 1
|
| 148 |
+
60 27 58 1
|
| 149 |
+
61 28 59 1
|
| 150 |
+
62 28 60 1
|
| 151 |
+
63 29 61 1
|
| 152 |
+
64 29 62 1
|
| 153 |
+
65 30 63 1
|
| 154 |
+
66 30 64 1
|
| 155 |
+
67 31 65 1
|
| 156 |
+
68 31 66 1
|
| 157 |
+
69 32 67 1
|
| 158 |
+
70 32 68 1
|
| 159 |
+
71 32 69 1
|
| 160 |
+
72 33 70 1
|
| 161 |
+
73 33 71 1
|
| 162 |
+
74 34 72 1
|
| 163 |
+
75 36 73 1
|
| 164 |
+
76 37 74 1
|
| 165 |
+
77 39 75 1
|
| 166 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 167 |
+
1 32P 1
|
| 168 |
+
|
1tqf/1tqf_ligand.sdf
ADDED
|
@@ -0,0 +1,158 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1tqf_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
75 77 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
29.1450 47.9380 -1.4330 C 0 0 0 0 0
|
| 6 |
+
29.6830 48.6860 -0.3040 C 0 0 0 0 0
|
| 7 |
+
28.9440 48.9120 0.9340 C 0 0 0 0 0
|
| 8 |
+
27.6110 48.3430 1.0500 C 0 0 0 0 0
|
| 9 |
+
27.0730 47.5700 -0.0740 C 0 0 0 0 0
|
| 10 |
+
27.8150 47.3690 -1.3180 C 0 0 0 0 0
|
| 11 |
+
25.7840 45.3610 0.8680 S 0 0 0 0 0
|
| 12 |
+
26.8070 44.5430 -0.0520 O 0 0 0 0 0
|
| 13 |
+
24.4800 44.7680 0.7460 O 0 0 0 0 0
|
| 14 |
+
26.3500 45.5060 2.1580 O 0 0 0 0 0
|
| 15 |
+
25.7000 46.9510 0.0570 C 0 0 0 0 0
|
| 16 |
+
27.9080 43.9220 0.5350 C 0 0 0 0 0
|
| 17 |
+
27.9110 42.4880 0.5710 C 0 0 0 0 0
|
| 18 |
+
29.0410 41.7640 1.0760 C 0 0 0 0 0
|
| 19 |
+
30.1700 42.5090 1.5700 C 0 0 0 0 0
|
| 20 |
+
30.1950 43.9430 1.5680 C 0 0 0 0 0
|
| 21 |
+
29.0560 44.6430 1.0390 C 0 0 0 0 0
|
| 22 |
+
28.9570 40.3800 0.9750 O 0 0 0 0 0
|
| 23 |
+
31.3560 44.7110 2.0600 C 0 0 0 0 0
|
| 24 |
+
29.8550 39.4890 1.6800 C 0 0 0 0 0
|
| 25 |
+
31.2210 39.4660 1.0150 C 0 0 0 0 0
|
| 26 |
+
32.1790 38.9480 1.8100 N 0 0 0 0 0
|
| 27 |
+
31.3680 39.8700 -0.1400 O 0 0 0 0 0
|
| 28 |
+
32.0960 44.1180 3.0160 N 0 0 0 0 0
|
| 29 |
+
31.6650 45.8270 1.6380 O 0 0 0 0 0
|
| 30 |
+
33.1220 44.8870 3.7140 C 0 0 0 0 0
|
| 31 |
+
34.3680 44.0050 3.8410 C 0 0 0 0 0
|
| 32 |
+
34.6720 41.2220 0.1430 C 0 0 0 0 0
|
| 33 |
+
34.3900 41.0360 1.6310 C 0 0 0 0 0
|
| 34 |
+
34.5560 39.5900 2.0620 C 0 0 0 0 0
|
| 35 |
+
33.5440 38.6830 1.3730 C 0 0 0 0 0
|
| 36 |
+
34.7350 42.7940 -1.7160 N 0 3 0 0 0
|
| 37 |
+
34.4590 42.6720 -0.2750 C 0 0 0 0 0
|
| 38 |
+
32.2830 44.4750 6.1330 C 0 0 0 0 0
|
| 39 |
+
32.6680 45.3850 5.0380 C 0 0 0 0 0
|
| 40 |
+
32.6390 46.8350 5.1450 C 0 0 0 0 0
|
| 41 |
+
32.2320 47.4130 6.3880 C 0 0 0 0 0
|
| 42 |
+
31.9080 46.5040 7.4680 C 0 0 0 0 0
|
| 43 |
+
31.9150 45.0580 7.3940 C 0 0 0 0 0
|
| 44 |
+
31.5670 47.0590 8.6200 F 0 0 0 0 0
|
| 45 |
+
29.7290 47.8087 -2.3442 H 0 0 0 0 0
|
| 46 |
+
30.6887 49.0977 -0.3885 H 0 0 0 0 0
|
| 47 |
+
29.3790 49.4910 1.7486 H 0 0 0 0 0
|
| 48 |
+
27.0224 48.4884 1.9558 H 0 0 0 0 0
|
| 49 |
+
27.3783 46.8038 -2.1414 H 0 0 0 0 0
|
| 50 |
+
25.2842 46.8114 -0.9409 H 0 0 0 0 0
|
| 51 |
+
25.0746 47.6142 0.6546 H 0 0 0 0 0
|
| 52 |
+
27.0409 41.9403 0.2089 H 0 0 0 0 0
|
| 53 |
+
31.0322 41.9663 1.9574 H 0 0 0 0 0
|
| 54 |
+
29.0577 45.7328 1.0175 H 0 0 0 0 0
|
| 55 |
+
29.4378 38.4822 1.6625 H 0 0 0 0 0
|
| 56 |
+
29.9682 39.8417 2.7051 H 0 0 0 0 0
|
| 57 |
+
31.9337 38.7284 2.7754 H 0 0 0 0 0
|
| 58 |
+
31.9407 43.1377 3.2510 H 0 0 0 0 0
|
| 59 |
+
33.3495 45.7822 3.1353 H 0 0 0 0 0
|
| 60 |
+
34.1196 43.1067 4.4062 H 0 0 0 0 0
|
| 61 |
+
34.7166 43.7255 2.8468 H 0 0 0 0 0
|
| 62 |
+
35.1512 44.5574 4.3601 H 0 0 0 0 0
|
| 63 |
+
33.9888 40.5901 -0.4245 H 0 0 0 0 0
|
| 64 |
+
35.7090 40.9497 -0.0535 H 0 0 0 0 0
|
| 65 |
+
33.3593 41.3339 1.8234 H 0 0 0 0 0
|
| 66 |
+
35.1001 41.6436 2.1920 H 0 0 0 0 0
|
| 67 |
+
34.3970 39.5299 3.1387 H 0 0 0 0 0
|
| 68 |
+
35.5582 39.2606 1.7877 H 0 0 0 0 0
|
| 69 |
+
33.5983 38.8681 0.3002 H 0 0 0 0 0
|
| 70 |
+
33.7865 37.6509 1.6261 H 0 0 0 0 0
|
| 71 |
+
34.5954 43.7616 -2.0070 H 0 0 0 0 0
|
| 72 |
+
35.6994 42.5179 -1.9008 H 0 0 0 0 0
|
| 73 |
+
34.1008 42.1867 -2.2350 H 0 0 0 0 0
|
| 74 |
+
35.1305 43.3214 0.2866 H 0 0 0 0 0
|
| 75 |
+
33.4308 42.9693 -0.0687 H 0 0 0 0 0
|
| 76 |
+
32.2777 43.3944 5.9903 H 0 0 0 0 0
|
| 77 |
+
32.9199 47.4643 4.3005 H 0 0 0 0 0
|
| 78 |
+
32.1682 48.4934 6.5174 H 0 0 0 0 0
|
| 79 |
+
31.6536 44.4410 8.2537 H 0 0 0 0 0
|
| 80 |
+
1 2 4 0 0 0
|
| 81 |
+
6 1 4 0 0 0
|
| 82 |
+
3 2 4 0 0 0
|
| 83 |
+
4 3 4 0 0 0
|
| 84 |
+
5 4 4 0 0 0
|
| 85 |
+
5 6 4 0 0 0
|
| 86 |
+
11 5 1 0 0 0
|
| 87 |
+
8 7 1 0 0 0
|
| 88 |
+
7 9 2 0 0 0
|
| 89 |
+
7 10 2 0 0 0
|
| 90 |
+
7 11 1 0 0 0
|
| 91 |
+
12 8 1 0 0 0
|
| 92 |
+
13 12 4 0 0 0
|
| 93 |
+
12 17 4 0 0 0
|
| 94 |
+
14 13 4 0 0 0
|
| 95 |
+
14 15 4 0 0 0
|
| 96 |
+
18 14 1 0 0 0
|
| 97 |
+
15 16 4 0 0 0
|
| 98 |
+
16 17 4 0 0 0
|
| 99 |
+
16 19 1 0 0 0
|
| 100 |
+
20 18 1 0 0 0
|
| 101 |
+
19 24 1 0 0 0
|
| 102 |
+
19 25 2 0 0 0
|
| 103 |
+
21 20 1 0 0 0
|
| 104 |
+
22 21 1 0 0 0
|
| 105 |
+
21 23 2 0 0 0
|
| 106 |
+
31 22 1 0 0 0
|
| 107 |
+
24 26 1 0 0 0
|
| 108 |
+
26 27 1 0 0 0
|
| 109 |
+
26 35 1 0 0 0
|
| 110 |
+
29 28 1 0 0 0
|
| 111 |
+
28 33 1 0 0 0
|
| 112 |
+
30 29 1 0 0 0
|
| 113 |
+
30 31 1 0 0 0
|
| 114 |
+
33 32 1 0 0 0
|
| 115 |
+
35 34 4 0 0 0
|
| 116 |
+
34 39 4 0 0 0
|
| 117 |
+
35 36 4 0 0 0
|
| 118 |
+
36 37 4 0 0 0
|
| 119 |
+
37 38 4 0 0 0
|
| 120 |
+
38 39 4 0 0 0
|
| 121 |
+
38 40 1 0 0 0
|
| 122 |
+
1 41 1 0 0 0
|
| 123 |
+
2 42 1 0 0 0
|
| 124 |
+
3 43 1 0 0 0
|
| 125 |
+
4 44 1 0 0 0
|
| 126 |
+
6 45 1 0 0 0
|
| 127 |
+
11 46 1 0 0 0
|
| 128 |
+
11 47 1 0 0 0
|
| 129 |
+
13 48 1 0 0 0
|
| 130 |
+
15 49 1 0 0 0
|
| 131 |
+
17 50 1 0 0 0
|
| 132 |
+
20 51 1 0 0 0
|
| 133 |
+
20 52 1 0 0 0
|
| 134 |
+
22 53 1 0 0 0
|
| 135 |
+
24 54 1 0 0 0
|
| 136 |
+
26 55 1 0 0 0
|
| 137 |
+
27 56 1 0 0 0
|
| 138 |
+
27 57 1 0 0 0
|
| 139 |
+
27 58 1 0 0 0
|
| 140 |
+
28 59 1 0 0 0
|
| 141 |
+
28 60 1 0 0 0
|
| 142 |
+
29 61 1 0 0 0
|
| 143 |
+
29 62 1 0 0 0
|
| 144 |
+
30 63 1 0 0 0
|
| 145 |
+
30 64 1 0 0 0
|
| 146 |
+
31 65 1 0 0 0
|
| 147 |
+
31 66 1 0 0 0
|
| 148 |
+
32 67 1 0 0 0
|
| 149 |
+
32 68 1 0 0 0
|
| 150 |
+
32 69 1 0 0 0
|
| 151 |
+
33 70 1 0 0 0
|
| 152 |
+
33 71 1 0 0 0
|
| 153 |
+
34 72 1 0 0 0
|
| 154 |
+
36 73 1 0 0 0
|
| 155 |
+
37 74 1 0 0 0
|
| 156 |
+
39 75 1 0 0 0
|
| 157 |
+
M END
|
| 158 |
+
$$$$
|
1tqf/1tqf_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tqf/1tqf_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1yz3/1yz3_ligand.mol2
ADDED
|
@@ -0,0 +1,61 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1yz3_ligand
|
| 7 |
+
22 23 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CL4 26.6830 41.4430 16.4840 Cl 1 SKA -0.0783
|
| 14 |
+
2 C4 27.2580 43.0760 16.4370 C.ar 1 SKA 0.0537
|
| 15 |
+
3 C5 27.8860 43.6150 17.5590 C.ar 1 SKA 0.0180
|
| 16 |
+
4 C11 28.0740 42.8070 18.8460 C.3 1 SKA -0.0014
|
| 17 |
+
5 N10 29.1060 43.4070 19.7110 N.4 1 SKA 0.2395
|
| 18 |
+
6 C9 28.8180 44.8240 19.9750 C.3 1 SKA -0.0238
|
| 19 |
+
7 C8 29.0420 45.6150 18.6840 C.3 1 SKA 0.0191
|
| 20 |
+
8 C6 28.3320 44.9360 17.5080 C.ar 1 SKA -0.0300
|
| 21 |
+
9 C1 28.1520 45.6970 16.3600 C.ar 1 SKA -0.0657
|
| 22 |
+
10 C2 27.5240 45.1510 15.2430 C.ar 1 SKA -0.0610
|
| 23 |
+
11 C3 27.0760 43.8370 15.2820 C.ar 1 SKA 0.0405
|
| 24 |
+
12 CL3 26.3020 43.1920 13.8760 Cl 1 SKA -0.0782
|
| 25 |
+
13 H1 28.3774 41.7825 18.5845 H 1 SKA 0.0966
|
| 26 |
+
14 H2 27.1203 42.7785 19.3934 H 1 SKA 0.0966
|
| 27 |
+
15 H3 30.0017 43.3328 19.2547 H 1 SKA 0.2028
|
| 28 |
+
16 H4 29.1325 42.9080 20.5864 H 1 SKA 0.2028
|
| 29 |
+
17 H5 29.4901 45.1989 20.7609 H 1 SKA 0.0836
|
| 30 |
+
18 H6 27.7736 44.9356 20.3017 H 1 SKA 0.0836
|
| 31 |
+
19 H7 30.1205 45.6674 18.4741 H 1 SKA 0.0464
|
| 32 |
+
20 H8 28.6429 46.6324 18.8090 H 1 SKA 0.0464
|
| 33 |
+
21 H9 28.5025 46.7224 16.3332 H 1 SKA 0.0540
|
| 34 |
+
22 H10 27.3858 45.7480 14.3488 H 1 SKA 0.0548
|
| 35 |
+
@<TRIPOS>BOND
|
| 36 |
+
1 1 2 1
|
| 37 |
+
2 2 3 ar
|
| 38 |
+
3 2 11 ar
|
| 39 |
+
4 3 4 1
|
| 40 |
+
5 3 8 ar
|
| 41 |
+
6 4 5 1
|
| 42 |
+
7 5 6 1
|
| 43 |
+
8 6 7 1
|
| 44 |
+
9 7 8 1
|
| 45 |
+
10 8 9 ar
|
| 46 |
+
11 9 10 ar
|
| 47 |
+
12 10 11 ar
|
| 48 |
+
13 11 12 1
|
| 49 |
+
14 4 13 1
|
| 50 |
+
15 4 14 1
|
| 51 |
+
16 5 15 1
|
| 52 |
+
17 5 16 1
|
| 53 |
+
18 6 17 1
|
| 54 |
+
19 6 18 1
|
| 55 |
+
20 7 19 1
|
| 56 |
+
21 7 20 1
|
| 57 |
+
22 9 21 1
|
| 58 |
+
23 10 22 1
|
| 59 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 60 |
+
1 SKA 1
|
| 61 |
+
|
1yz3/1yz3_ligand.sdf
ADDED
|
@@ -0,0 +1,51 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1yz3_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
22 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
26.6830 41.4430 16.4840 Cl 0 0 0 0 0
|
| 6 |
+
27.2580 43.0760 16.4370 C 0 0 0 0 0
|
| 7 |
+
27.8860 43.6150 17.5590 C 0 0 0 0 0
|
| 8 |
+
28.0740 42.8070 18.8460 C 0 0 0 0 0
|
| 9 |
+
29.1060 43.4070 19.7110 N 0 3 0 0 0
|
| 10 |
+
28.8180 44.8240 19.9750 C 0 0 0 0 0
|
| 11 |
+
29.0420 45.6150 18.6840 C 0 0 0 0 0
|
| 12 |
+
28.3320 44.9360 17.5080 C 0 0 0 0 0
|
| 13 |
+
28.1520 45.6970 16.3600 C 0 0 0 0 0
|
| 14 |
+
27.5240 45.1510 15.2430 C 0 0 0 0 0
|
| 15 |
+
27.0760 43.8370 15.2820 C 0 0 0 0 0
|
| 16 |
+
26.3020 43.1920 13.8760 Cl 0 0 0 0 0
|
| 17 |
+
28.3894 41.7984 18.5789 H 0 0 0 0 0
|
| 18 |
+
27.1294 42.7968 19.3897 H 0 0 0 0 0
|
| 19 |
+
30.0072 43.3400 19.2380 H 0 0 0 0 0
|
| 20 |
+
29.1187 42.9058 20.5993 H 0 0 0 0 0
|
| 21 |
+
29.4770 45.1975 20.7588 H 0 0 0 0 0
|
| 22 |
+
27.7859 44.9380 20.3064 H 0 0 0 0 0
|
| 23 |
+
30.1111 45.6570 18.4756 H 0 0 0 0 0
|
| 24 |
+
28.6375 46.6194 18.8095 H 0 0 0 0 0
|
| 25 |
+
28.5045 46.7281 16.3331 H 0 0 0 0 0
|
| 26 |
+
27.3850 45.7513 14.3439 H 0 0 0 0 0
|
| 27 |
+
1 2 1 0 0 0
|
| 28 |
+
2 3 4 0 0 0
|
| 29 |
+
2 11 4 0 0 0
|
| 30 |
+
3 4 1 0 0 0
|
| 31 |
+
3 8 4 0 0 0
|
| 32 |
+
4 5 1 0 0 0
|
| 33 |
+
5 6 1 0 0 0
|
| 34 |
+
6 7 1 0 0 0
|
| 35 |
+
7 8 1 0 0 0
|
| 36 |
+
8 9 4 0 0 0
|
| 37 |
+
9 10 4 0 0 0
|
| 38 |
+
10 11 4 0 0 0
|
| 39 |
+
11 12 1 0 0 0
|
| 40 |
+
4 13 1 0 0 0
|
| 41 |
+
4 14 1 0 0 0
|
| 42 |
+
5 15 1 0 0 0
|
| 43 |
+
5 16 1 0 0 0
|
| 44 |
+
6 17 1 0 0 0
|
| 45 |
+
6 18 1 0 0 0
|
| 46 |
+
7 19 1 0 0 0
|
| 47 |
+
7 20 1 0 0 0
|
| 48 |
+
9 21 1 0 0 0
|
| 49 |
+
10 22 1 0 0 0
|
| 50 |
+
M END
|
| 51 |
+
$$$$
|
1yz3/1yz3_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1yz3/1yz3_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1zsf/1zsf_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1zsf/1zsf_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2c8y/2c8y_ligand.mol2
ADDED
|
@@ -0,0 +1,116 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2c8y_ligand
|
| 7 |
+
49 51 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 7.8290 21.3060 51.8100 N.4 1 C3M 0.2241
|
| 14 |
+
2 C2 6.5520 20.7070 51.4020 C.3 1 C3M 0.0132
|
| 15 |
+
3 C3 5.5980 21.8240 51.0070 C.3 1 C3M 0.0265
|
| 16 |
+
4 C4 4.1400 21.4720 51.1780 C.ar 1 C3M -0.0376
|
| 17 |
+
5 C5 3.2480 21.7580 50.1590 C.ar 1 C3M -0.0601
|
| 18 |
+
6 C6 1.9090 21.4360 50.3080 C.ar 1 C3M -0.0686
|
| 19 |
+
7 C7 1.4470 20.8490 51.4720 C.ar 1 C3M -0.0687
|
| 20 |
+
8 C8 2.3350 20.5700 52.4840 C.ar 1 C3M -0.0686
|
| 21 |
+
9 C9 3.6700 20.8980 52.3560 C.ar 1 C3M -0.0601
|
| 22 |
+
10 C10 6.8550 19.8610 50.1830 C.3 1 C3M 0.1160
|
| 23 |
+
11 O11 7.2100 20.6720 49.0570 O.3 1 C3M -0.3844
|
| 24 |
+
12 C12 5.5920 19.1030 49.8010 C.3 1 C3M 0.0580
|
| 25 |
+
13 N13 6.0100 18.1070 48.8150 N.am 1 C3M -0.2447
|
| 26 |
+
14 S14 4.8770 17.0970 48.1920 S.o2 1 C3M 0.0683
|
| 27 |
+
15 O15 5.5170 16.4420 47.1000 O.2 1 C3M -0.1503
|
| 28 |
+
16 O16 4.3790 16.4480 49.3550 O.2 1 C3M -0.1503
|
| 29 |
+
17 C17 3.5760 18.0140 47.4150 C.ar 1 C3M 0.1087
|
| 30 |
+
18 C18 3.8680 18.6480 46.1920 C.ar 1 C3M -0.0345
|
| 31 |
+
19 C19 2.9430 19.3900 45.4940 C.ar 1 C3M -0.0522
|
| 32 |
+
20 C20 1.6450 19.5130 46.0280 C.ar 1 C3M -0.0178
|
| 33 |
+
21 C21 0.6610 20.2400 45.3460 C.ar 1 C3M -0.0540
|
| 34 |
+
22 C22 -0.5900 20.3330 45.8960 C.ar 1 C3M -0.0612
|
| 35 |
+
23 C23 -0.9090 19.7170 47.1070 C.ar 1 C3M -0.0612
|
| 36 |
+
24 C24 0.0310 18.9980 47.7880 C.ar 1 C3M -0.0540
|
| 37 |
+
25 C25 1.3310 18.8720 47.2810 C.ar 1 C3M -0.0160
|
| 38 |
+
26 C26 2.3210 18.1160 47.9720 C.ar 1 C3M -0.0274
|
| 39 |
+
27 H1 7.6845 21.8837 52.6233 H 1 C3M 0.1999
|
| 40 |
+
28 H2 8.1912 21.8701 51.0573 H 1 C3M 0.1999
|
| 41 |
+
29 H3 8.4879 20.5755 52.0296 H 1 C3M 0.1999
|
| 42 |
+
30 H4 6.1217 20.0975 52.2103 H 1 C3M 0.0900
|
| 43 |
+
31 H5 5.7729 22.0711 49.9495 H 1 C3M 0.0482
|
| 44 |
+
32 H6 5.8174 22.7035 51.6302 H 1 C3M 0.0482
|
| 45 |
+
33 H7 3.5958 22.2319 49.2482 H 1 C3M 0.0557
|
| 46 |
+
34 H8 1.2148 21.6466 49.5025 H 1 C3M 0.0599
|
| 47 |
+
35 H9 0.3955 20.6113 51.5853 H 1 C3M 0.0559
|
| 48 |
+
36 H10 1.9841 20.0886 53.3897 H 1 C3M 0.0599
|
| 49 |
+
37 H11 4.3541 20.7080 53.1751 H 1 C3M 0.0557
|
| 50 |
+
38 H12 7.6714 19.1605 50.4127 H 1 C3M 0.0668
|
| 51 |
+
39 H13 7.3935 20.1132 48.3109 H 1 C3M 0.2101
|
| 52 |
+
40 H14 4.8512 19.7883 49.3633 H 1 C3M 0.0503
|
| 53 |
+
41 H15 5.1589 18.6101 50.6839 H 1 C3M 0.0503
|
| 54 |
+
42 H16 6.9654 18.0430 48.5268 H 1 C3M 0.1673
|
| 55 |
+
43 H17 4.8664 18.5470 45.7820 H 1 C3M 0.0637
|
| 56 |
+
44 H18 3.2062 19.8677 44.5572 H 1 C3M 0.0624
|
| 57 |
+
45 H19 0.8854 20.7202 44.4004 H 1 C3M 0.0624
|
| 58 |
+
46 H20 -1.3533 20.9007 45.3763 H 1 C3M 0.0618
|
| 59 |
+
47 H21 -1.9109 19.8101 47.5101 H 1 C3M 0.0618
|
| 60 |
+
48 H22 -0.2300 18.5220 48.7263 H 1 C3M 0.0624
|
| 61 |
+
49 H23 2.0916 17.6322 48.9145 H 1 C3M 0.0643
|
| 62 |
+
@<TRIPOS>BOND
|
| 63 |
+
1 1 2 1
|
| 64 |
+
2 2 3 1
|
| 65 |
+
3 2 10 1
|
| 66 |
+
4 3 4 1
|
| 67 |
+
5 4 5 ar
|
| 68 |
+
6 4 9 ar
|
| 69 |
+
7 5 6 ar
|
| 70 |
+
8 6 7 ar
|
| 71 |
+
9 7 8 ar
|
| 72 |
+
10 8 9 ar
|
| 73 |
+
11 10 11 1
|
| 74 |
+
12 10 12 1
|
| 75 |
+
13 12 13 1
|
| 76 |
+
14 13 14 am
|
| 77 |
+
15 14 15 2
|
| 78 |
+
16 14 16 2
|
| 79 |
+
17 14 17 1
|
| 80 |
+
18 17 18 ar
|
| 81 |
+
19 17 26 ar
|
| 82 |
+
20 18 19 ar
|
| 83 |
+
21 19 20 ar
|
| 84 |
+
22 20 21 ar
|
| 85 |
+
23 20 25 ar
|
| 86 |
+
24 21 22 ar
|
| 87 |
+
25 22 23 ar
|
| 88 |
+
26 23 24 ar
|
| 89 |
+
27 24 25 ar
|
| 90 |
+
28 25 26 ar
|
| 91 |
+
29 1 27 1
|
| 92 |
+
30 1 28 1
|
| 93 |
+
31 1 29 1
|
| 94 |
+
32 2 30 1
|
| 95 |
+
33 3 31 1
|
| 96 |
+
34 3 32 1
|
| 97 |
+
35 5 33 1
|
| 98 |
+
36 6 34 1
|
| 99 |
+
37 7 35 1
|
| 100 |
+
38 8 36 1
|
| 101 |
+
39 9 37 1
|
| 102 |
+
40 10 38 1
|
| 103 |
+
41 11 39 1
|
| 104 |
+
42 12 40 1
|
| 105 |
+
43 12 41 1
|
| 106 |
+
44 13 42 1
|
| 107 |
+
45 18 43 1
|
| 108 |
+
46 19 44 1
|
| 109 |
+
47 21 45 1
|
| 110 |
+
48 22 46 1
|
| 111 |
+
49 23 47 1
|
| 112 |
+
50 24 48 1
|
| 113 |
+
51 26 49 1
|
| 114 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 115 |
+
1 C3M 1
|
| 116 |
+
|
2c8y/2c8y_ligand.sdf
ADDED
|
@@ -0,0 +1,106 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2c8y_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
7.8290 21.3060 51.8100 N 0 3 0 0 0
|
| 6 |
+
6.5520 20.7070 51.4020 C 0 0 0 0 0
|
| 7 |
+
5.5980 21.8240 51.0070 C 0 0 0 0 0
|
| 8 |
+
4.1400 21.4720 51.1780 C 0 0 0 0 0
|
| 9 |
+
3.2480 21.7580 50.1590 C 0 0 0 0 0
|
| 10 |
+
1.9090 21.4360 50.3080 C 0 0 0 0 0
|
| 11 |
+
1.4470 20.8490 51.4720 C 0 0 0 0 0
|
| 12 |
+
2.3350 20.5700 52.4840 C 0 0 0 0 0
|
| 13 |
+
3.6700 20.8980 52.3560 C 0 0 0 0 0
|
| 14 |
+
6.8550 19.8610 50.1830 C 0 0 0 0 0
|
| 15 |
+
7.2100 20.6720 49.0570 O 0 0 0 0 0
|
| 16 |
+
5.5920 19.1030 49.8010 C 0 0 0 0 0
|
| 17 |
+
6.0100 18.1070 48.8150 N 0 0 0 0 0
|
| 18 |
+
4.8770 17.0970 48.1920 S 0 0 0 0 0
|
| 19 |
+
5.5170 16.4420 47.1000 O 0 0 0 0 0
|
| 20 |
+
4.3790 16.4480 49.3550 O 0 0 0 0 0
|
| 21 |
+
3.5760 18.0140 47.4150 C 0 0 0 0 0
|
| 22 |
+
3.8680 18.6480 46.1920 C 0 0 0 0 0
|
| 23 |
+
2.9430 19.3900 45.4940 C 0 0 0 0 0
|
| 24 |
+
1.6450 19.5130 46.0280 C 0 0 0 0 0
|
| 25 |
+
0.6610 20.2400 45.3460 C 0 0 0 0 0
|
| 26 |
+
-0.5900 20.3330 45.8960 C 0 0 0 0 0
|
| 27 |
+
-0.9090 19.7170 47.1070 C 0 0 0 0 0
|
| 28 |
+
0.0310 18.9980 47.7880 C 0 0 0 0 0
|
| 29 |
+
1.3310 18.8720 47.2810 C 0 0 0 0 0
|
| 30 |
+
2.3210 18.1160 47.9720 C 0 0 0 0 0
|
| 31 |
+
7.6816 21.8903 52.6330 H 0 0 0 0 0
|
| 32 |
+
8.4949 20.5659 52.0319 H 0 0 0 0 0
|
| 33 |
+
8.1945 21.8765 51.0476 H 0 0 0 0 0
|
| 34 |
+
6.1032 20.1152 52.1998 H 0 0 0 0 0
|
| 35 |
+
5.7599 22.0297 49.9489 H 0 0 0 0 0
|
| 36 |
+
5.8052 22.6729 51.6586 H 0 0 0 0 0
|
| 37 |
+
3.5977 22.2346 49.2432 H 0 0 0 0 0
|
| 38 |
+
1.2110 21.6478 49.4981 H 0 0 0 0 0
|
| 39 |
+
0.3896 20.6100 51.5859 H 0 0 0 0 0
|
| 40 |
+
1.9822 20.0860 53.3947 H 0 0 0 0 0
|
| 41 |
+
4.3579 20.7070 53.1796 H 0 0 0 0 0
|
| 42 |
+
7.6837 19.1970 50.4290 H 0 0 0 0 0
|
| 43 |
+
8.0063 21.1683 49.2599 H 0 0 0 0 0
|
| 44 |
+
4.8350 19.7727 49.3928 H 0 0 0 0 0
|
| 45 |
+
5.1327 18.6327 50.6705 H 0 0 0 0 0
|
| 46 |
+
6.9845 18.0417 48.5211 H 0 0 0 0 0
|
| 47 |
+
4.8719 18.5464 45.7797 H 0 0 0 0 0
|
| 48 |
+
3.2077 19.8703 44.5520 H 0 0 0 0 0
|
| 49 |
+
0.8866 20.7228 44.3952 H 0 0 0 0 0
|
| 50 |
+
-1.3576 20.9039 45.3734 H 0 0 0 0 0
|
| 51 |
+
-1.9165 19.8106 47.5124 H 0 0 0 0 0
|
| 52 |
+
-0.2315 18.5193 48.7314 H 0 0 0 0 0
|
| 53 |
+
2.0903 17.6295 48.9198 H 0 0 0 0 0
|
| 54 |
+
1 2 1 0 0 0
|
| 55 |
+
2 3 1 0 0 0
|
| 56 |
+
2 10 1 0 0 0
|
| 57 |
+
3 4 1 0 0 0
|
| 58 |
+
4 5 4 0 0 0
|
| 59 |
+
4 9 4 0 0 0
|
| 60 |
+
5 6 4 0 0 0
|
| 61 |
+
6 7 4 0 0 0
|
| 62 |
+
7 8 4 0 0 0
|
| 63 |
+
8 9 4 0 0 0
|
| 64 |
+
10 11 1 0 0 0
|
| 65 |
+
10 12 1 0 0 0
|
| 66 |
+
12 13 1 0 0 0
|
| 67 |
+
13 14 1 0 0 0
|
| 68 |
+
14 15 2 0 0 0
|
| 69 |
+
14 16 2 0 0 0
|
| 70 |
+
14 17 1 0 0 0
|
| 71 |
+
17 18 4 0 0 0
|
| 72 |
+
17 26 4 0 0 0
|
| 73 |
+
18 19 4 0 0 0
|
| 74 |
+
19 20 4 0 0 0
|
| 75 |
+
20 21 4 0 0 0
|
| 76 |
+
20 25 4 0 0 0
|
| 77 |
+
21 22 4 0 0 0
|
| 78 |
+
22 23 4 0 0 0
|
| 79 |
+
23 24 4 0 0 0
|
| 80 |
+
24 25 4 0 0 0
|
| 81 |
+
25 26 4 0 0 0
|
| 82 |
+
1 27 1 0 0 0
|
| 83 |
+
1 28 1 0 0 0
|
| 84 |
+
1 29 1 0 0 0
|
| 85 |
+
2 30 1 0 0 0
|
| 86 |
+
3 31 1 0 0 0
|
| 87 |
+
3 32 1 0 0 0
|
| 88 |
+
5 33 1 0 0 0
|
| 89 |
+
6 34 1 0 0 0
|
| 90 |
+
7 35 1 0 0 0
|
| 91 |
+
8 36 1 0 0 0
|
| 92 |
+
9 37 1 0 0 0
|
| 93 |
+
10 38 1 0 0 0
|
| 94 |
+
11 39 1 0 0 0
|
| 95 |
+
12 40 1 0 0 0
|
| 96 |
+
12 41 1 0 0 0
|
| 97 |
+
13 42 1 0 0 0
|
| 98 |
+
18 43 1 0 0 0
|
| 99 |
+
19 44 1 0 0 0
|
| 100 |
+
21 45 1 0 0 0
|
| 101 |
+
22 46 1 0 0 0
|
| 102 |
+
23 47 1 0 0 0
|
| 103 |
+
24 48 1 0 0 0
|
| 104 |
+
26 49 1 0 0 0
|
| 105 |
+
M END
|
| 106 |
+
$$$$
|
2c8y/2c8y_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2c8y/2c8y_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ceo/2ceo_ligand.mol2
ADDED
|
@@ -0,0 +1,87 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ceo_ligand
|
| 7 |
+
35 36 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 20.3330 1.9610 -20.5440 C.ar 1 T44 -0.0403
|
| 14 |
+
2 C2 20.9890 1.3890 -21.6470 C.ar 1 T44 -0.0541
|
| 15 |
+
3 C3 20.7500 1.8190 -22.9490 C.ar 1 T44 0.0381
|
| 16 |
+
4 C4 19.7690 2.9010 -23.1510 C.ar 1 T44 0.1288
|
| 17 |
+
5 C5 19.1010 3.4670 -21.9690 C.ar 1 T44 0.0381
|
| 18 |
+
6 C6 19.3940 2.9850 -20.6950 C.ar 1 T44 -0.0541
|
| 19 |
+
7 C7 20.6310 1.4450 -19.1540 C.3 1 T44 0.0324
|
| 20 |
+
8 C8 21.8870 2.0740 -18.5500 C.3 1 T44 0.0365
|
| 21 |
+
9 C9 23.0810 1.9650 -19.4750 C.2 1 T44 0.0864
|
| 22 |
+
10 C1' 20.2890 4.3070 -25.0200 C.ar 1 T44 0.1107
|
| 23 |
+
11 C2' 21.1700 5.1000 -24.2770 C.ar 1 T44 -0.0230
|
| 24 |
+
12 C3' 22.0030 6.0320 -24.8920 C.ar 1 T44 0.0330
|
| 25 |
+
13 C4' 21.9570 6.1870 -26.3600 C.ar 1 T44 0.0996
|
| 26 |
+
14 C5' 21.0140 5.3290 -27.0940 C.ar 1 T44 0.0330
|
| 27 |
+
15 C6' 20.2150 4.4180 -26.4110 C.ar 1 T44 -0.0230
|
| 28 |
+
16 N8 21.6080 3.4510 -18.1730 N.4 1 T44 0.2340
|
| 29 |
+
17 O4 19.4740 3.3900 -24.3960 O.3 1 T44 -0.2638
|
| 30 |
+
18 O4' 22.7470 7.0750 -27.0270 O.3 1 T44 -0.3355
|
| 31 |
+
19 O9 23.6410 3.0070 -19.8850 O.co2 1 T44 -0.5641
|
| 32 |
+
20 O10 23.4890 0.8260 -19.8030 O.co2 1 T44 -0.5641
|
| 33 |
+
21 I3 21.7160 0.9900 -24.6080 I 1 T44 -0.0570
|
| 34 |
+
22 I3' 23.3190 7.2120 -23.7890 I 1 T44 -0.0586
|
| 35 |
+
23 I5 17.7410 4.9890 -22.3520 I 1 T44 -0.0570
|
| 36 |
+
24 I5' 20.9320 5.5350 -29.1550 I 1 T44 -0.0586
|
| 37 |
+
25 H1 21.7018 0.5898 -21.4791 H 1 T44 0.0581
|
| 38 |
+
26 H2 18.8968 3.4016 -19.8265 H 1 T44 0.0581
|
| 39 |
+
27 H3 20.7726 0.3554 -19.2055 H 1 T44 0.0481
|
| 40 |
+
28 H4 19.7746 1.6731 -18.5024 H 1 T44 0.0481
|
| 41 |
+
29 H5 22.1330 1.5184 -17.6331 H 1 T44 0.1046
|
| 42 |
+
30 H6 21.2052 4.9868 -23.1995 H 1 T44 0.0576
|
| 43 |
+
31 H7 19.5278 3.7876 -26.9636 H 1 T44 0.0576
|
| 44 |
+
32 H8 22.4365 3.8648 -17.7750 H 1 T44 0.2012
|
| 45 |
+
33 H9 20.8637 3.4691 -17.4935 H 1 T44 0.2012
|
| 46 |
+
34 H10 21.3306 3.9733 -18.9893 H 1 T44 0.2012
|
| 47 |
+
35 H11 23.2906 7.5433 -26.4044 H 1 T44 0.2470
|
| 48 |
+
@<TRIPOS>BOND
|
| 49 |
+
1 2 1 ar
|
| 50 |
+
2 6 1 ar
|
| 51 |
+
3 1 7 1
|
| 52 |
+
4 3 2 ar
|
| 53 |
+
5 4 3 ar
|
| 54 |
+
6 3 21 1
|
| 55 |
+
7 4 5 ar
|
| 56 |
+
8 17 4 1
|
| 57 |
+
9 5 6 ar
|
| 58 |
+
10 5 23 1
|
| 59 |
+
11 7 8 1
|
| 60 |
+
12 8 9 1
|
| 61 |
+
13 8 16 1
|
| 62 |
+
14 9 19 ar
|
| 63 |
+
15 9 20 ar
|
| 64 |
+
16 10 11 ar
|
| 65 |
+
17 10 15 ar
|
| 66 |
+
18 10 17 1
|
| 67 |
+
19 11 12 ar
|
| 68 |
+
20 12 13 ar
|
| 69 |
+
21 12 22 1
|
| 70 |
+
22 13 14 ar
|
| 71 |
+
23 13 18 1
|
| 72 |
+
24 14 15 ar
|
| 73 |
+
25 14 24 1
|
| 74 |
+
26 2 25 1
|
| 75 |
+
27 6 26 1
|
| 76 |
+
28 7 27 1
|
| 77 |
+
29 7 28 1
|
| 78 |
+
30 8 29 1
|
| 79 |
+
31 11 30 1
|
| 80 |
+
32 15 31 1
|
| 81 |
+
33 16 32 1
|
| 82 |
+
34 16 33 1
|
| 83 |
+
35 16 34 1
|
| 84 |
+
36 18 35 1
|
| 85 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 86 |
+
1 T44 1
|
| 87 |
+
|
2ceo/2ceo_ligand.sdf
ADDED
|
@@ -0,0 +1,79 @@
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2ceo_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
36 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
20.3330 1.9610 -20.5440 C 0 0 0 0 0
|
| 6 |
+
20.9890 1.3890 -21.6470 C 0 0 0 0 0
|
| 7 |
+
20.7500 1.8190 -22.9490 C 0 0 0 0 0
|
| 8 |
+
19.7690 2.9010 -23.1510 C 0 0 0 0 0
|
| 9 |
+
19.1010 3.4670 -21.9690 C 0 0 0 0 0
|
| 10 |
+
19.3940 2.9850 -20.6950 C 0 0 0 0 0
|
| 11 |
+
20.6310 1.4450 -19.1540 C 0 0 0 0 0
|
| 12 |
+
21.8870 2.0740 -18.5500 C 0 0 0 0 0
|
| 13 |
+
23.0810 1.9650 -19.4750 C 0 0 0 0 0
|
| 14 |
+
20.2890 4.3070 -25.0200 C 0 0 0 0 0
|
| 15 |
+
21.1700 5.1000 -24.2770 C 0 0 0 0 0
|
| 16 |
+
22.0030 6.0320 -24.8920 C 0 0 0 0 0
|
| 17 |
+
21.9570 6.1870 -26.3600 C 0 0 0 0 0
|
| 18 |
+
21.0140 5.3290 -27.0940 C 0 0 0 0 0
|
| 19 |
+
20.2150 4.4180 -26.4110 C 0 0 0 0 0
|
| 20 |
+
21.6080 3.4510 -18.1730 N 0 3 0 0 0
|
| 21 |
+
19.4740 3.3900 -24.3960 O 0 0 0 0 0
|
| 22 |
+
22.7470 7.0750 -27.0270 O 0 0 0 0 0
|
| 23 |
+
23.6410 3.0070 -19.8850 O 0 0 0 0 0
|
| 24 |
+
23.4890 0.8260 -19.8030 O 0 0 0 0 0
|
| 25 |
+
21.7160 0.9900 -24.6080 I 0 0 0 0 0
|
| 26 |
+
23.3190 7.2120 -23.7890 I 0 0 0 0 0
|
| 27 |
+
17.7410 4.9890 -22.3520 I 0 0 0 0 0
|
| 28 |
+
20.9320 5.5350 -29.1550 I 0 0 0 0 0
|
| 29 |
+
21.7057 0.5853 -21.4782 H 0 0 0 0 0
|
| 30 |
+
18.8941 3.4039 -19.8217 H 0 0 0 0 0
|
| 31 |
+
20.7946 0.3696 -19.2234 H 0 0 0 0 0
|
| 32 |
+
19.7868 1.7001 -18.5134 H 0 0 0 0 0
|
| 33 |
+
22.1571 1.5173 -17.6527 H 0 0 0 0 0
|
| 34 |
+
21.2054 4.9862 -23.1935 H 0 0 0 0 0
|
| 35 |
+
19.5239 3.7841 -26.9666 H 0 0 0 0 0
|
| 36 |
+
22.4470 3.8687 -17.7704 H 0 0 0 0 0
|
| 37 |
+
21.3274 3.9784 -18.9997 H 0 0 0 0 0
|
| 38 |
+
20.8547 3.4681 -17.4855 H 0 0 0 0 0
|
| 39 |
+
22.5645 7.0201 -27.9679 H 0 0 0 0 0
|
| 40 |
+
22.9351 0.1583 -19.3919 H 0 0 0 0 0
|
| 41 |
+
2 1 4 0 0 0
|
| 42 |
+
6 1 4 0 0 0
|
| 43 |
+
1 7 1 0 0 0
|
| 44 |
+
3 2 4 0 0 0
|
| 45 |
+
4 3 4 0 0 0
|
| 46 |
+
3 21 1 0 0 0
|
| 47 |
+
4 5 4 0 0 0
|
| 48 |
+
17 4 1 0 0 0
|
| 49 |
+
5 6 4 0 0 0
|
| 50 |
+
5 23 1 0 0 0
|
| 51 |
+
7 8 1 0 0 0
|
| 52 |
+
8 9 1 0 0 0
|
| 53 |
+
8 16 1 0 0 0
|
| 54 |
+
9 19 2 0 0 0
|
| 55 |
+
9 20 1 0 0 0
|
| 56 |
+
10 11 4 0 0 0
|
| 57 |
+
10 15 4 0 0 0
|
| 58 |
+
10 17 1 0 0 0
|
| 59 |
+
11 12 4 0 0 0
|
| 60 |
+
12 13 4 0 0 0
|
| 61 |
+
12 22 1 0 0 0
|
| 62 |
+
13 14 4 0 0 0
|
| 63 |
+
13 18 1 0 0 0
|
| 64 |
+
14 15 4 0 0 0
|
| 65 |
+
14 24 1 0 0 0
|
| 66 |
+
2 25 1 0 0 0
|
| 67 |
+
6 26 1 0 0 0
|
| 68 |
+
7 27 1 0 0 0
|
| 69 |
+
7 28 1 0 0 0
|
| 70 |
+
8 29 1 0 0 0
|
| 71 |
+
11 30 1 0 0 0
|
| 72 |
+
15 31 1 0 0 0
|
| 73 |
+
16 32 1 0 0 0
|
| 74 |
+
16 33 1 0 0 0
|
| 75 |
+
16 34 1 0 0 0
|
| 76 |
+
18 35 1 0 0 0
|
| 77 |
+
20 36 1 0 0 0
|
| 78 |
+
M END
|
| 79 |
+
$$$$
|