Add batch 85
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1ctt/1ctt_ligand.mol2 +77 -0
- 1ctt/1ctt_ligand.sdf +67 -0
- 1ctt/1ctt_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ctt/1ctt_protein_processed_fix.pdb +0 -0
- 1czl/1czl_ligand.mol2 +118 -0
- 1czl/1czl_ligand.sdf +112 -0
- 1czl/1czl_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1czl/1czl_protein_processed_fix.pdb +0 -0
- 1exv/1exv_ligand.mol2 +117 -0
- 1exv/1exv_ligand.sdf +107 -0
- 1exv/1exv_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1exv/1exv_protein_processed_fix.pdb +0 -0
- 1gx0/1gx0_ligand.mol2 +93 -0
- 1gx0/1gx0_ligand.sdf +89 -0
- 1gx0/1gx0_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1gx0/1gx0_protein_processed_fix.pdb +0 -0
- 1gzv/1gzv_ligand.mol2 +61 -0
- 1gzv/1gzv_ligand.sdf +57 -0
- 1gzv/1gzv_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1gzv/1gzv_protein_processed_fix.pdb +0 -0
- 1jeu/1jeu_ligand.mol2 +139 -0
- 1jeu/1jeu_ligand.sdf +133 -0
- 1jeu/1jeu_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1jeu/1jeu_protein_processed_fix.pdb +0 -0
- 1lah/1lah_ligand.mol2 +59 -0
- 1lah/1lah_ligand.sdf +51 -0
- 1lah/1lah_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1lah/1lah_protein_processed_fix.pdb +0 -0
- 1oiy/1oiy_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1oiy/1oiy_protein_processed_fix.pdb +0 -0
- 1syi/1syi_ligand.mol2 +77 -0
- 1syi/1syi_ligand.sdf +69 -0
- 1syi/1syi_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1syi/1syi_protein_processed_fix.pdb +0 -0
- 1w8m/1w8m_ligand.mol2 +72 -0
- 1w8m/1w8m_ligand.sdf +62 -0
- 1w8m/1w8m_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1w8m/1w8m_protein_processed_fix.pdb +0 -0
- 1xbb/1xbb_ligand.mol2 +160 -0
- 1xbb/1xbb_ligand.sdf +150 -0
- 1xbb/1xbb_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1xbb/1xbb_protein_processed_fix.pdb +0 -0
- 2ai8/2ai8_ligand.mol2 +74 -0
- 2ai8/2ai8_ligand.sdf +64 -0
- 2ai8/2ai8_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2ai8/2ai8_protein_processed_fix.pdb +0 -0
- 2g9v/2g9v_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2g9v/2g9v_protein_processed_fix.pdb +0 -0
- 2h42/2h42_ligand.mol2 +147 -0
- 2h42/2h42_ligand.sdf +137 -0
1ctt/1ctt_ligand.mol2
ADDED
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| 1 |
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###
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### Created by X-TOOL on Mon Sep 10 21:12:45 2018
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###
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@<TRIPOS>MOLECULE
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1ctt_ligand
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30 31 1 0 0
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| 8 |
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SMALL
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| 9 |
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GAST_HUCK
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| 10 |
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| 11 |
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| 12 |
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@<TRIPOS>ATOM
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| 13 |
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1 N1 35.3030 48.9280 9.0090 N.am 1 DHZ -0.1929
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| 14 |
+
2 C2 36.2150 48.0430 8.4400 C.2 1 DHZ 0.2910
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| 15 |
+
3 O2 37.3770 48.3610 8.1860 O.2 1 DHZ -0.3907
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| 16 |
+
4 N3 35.7260 46.7830 8.1070 N.am 1 DHZ -0.2644
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| 17 |
+
5 C4 34.3520 46.2460 8.5840 C.3 1 DHZ 0.0372
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| 18 |
+
6 C5 33.4730 47.4160 9.0320 C.2 1 DHZ -0.0724
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| 19 |
+
7 C6 33.9940 48.6440 9.2560 C.2 1 DHZ 0.0168
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| 20 |
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8 C1' 35.8860 50.3090 9.6320 C.3 1 DHZ 0.1938
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| 21 |
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9 C2' 35.8290 51.7290 9.2300 C.3 1 DHZ 0.1361
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| 22 |
+
10 O2' 36.6940 51.9520 8.0850 O.3 1 DHZ -0.3839
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| 23 |
+
11 C3' 36.0520 52.5330 10.4680 C.3 1 DHZ 0.1143
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| 24 |
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12 O3' 37.4510 52.6540 10.5530 O.3 1 DHZ -0.3864
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| 25 |
+
13 C4' 35.4790 51.5220 11.6050 C.3 1 DHZ 0.1133
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| 26 |
+
14 O4' 35.6150 50.1690 11.0250 O.3 1 DHZ -0.3388
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| 27 |
+
15 C5' 34.0690 51.5920 11.9880 C.3 1 DHZ 0.0730
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| 28 |
+
16 O5' 33.3570 51.9390 10.7650 O.3 1 DHZ -0.3924
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| 29 |
+
17 H1 36.2906 46.1931 7.5297 H 1 DHZ 0.1868
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| 30 |
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18 H2 34.5011 45.5558 9.4274 H 1 DHZ 0.0584
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| 31 |
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19 H3 33.8596 45.7135 7.7570 H 1 DHZ 0.0584
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| 32 |
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20 H4 32.4051 47.2564 9.1735 H 1 DHZ 0.0230
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21 H5 33.3475 49.4291 9.6455 H 1 DHZ 0.0801
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22 H6 36.9674 50.1383 9.5247 H 1 DHZ 0.0964
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| 35 |
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23 H7 34.8080 51.9538 8.8881 H 1 DHZ 0.0673
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| 36 |
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24 H8 37.5875 51.7262 8.3158 H 1 DHZ 0.2101
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| 37 |
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25 H9 35.5479 53.5107 10.4717 H 1 DHZ 0.0648
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| 38 |
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26 H10 37.6777 53.1594 11.3248 H 1 DHZ 0.2100
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| 39 |
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27 H11 36.0936 51.6373 12.5100 H 1 DHZ 0.0647
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| 40 |
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28 H12 33.9158 52.3647 12.7558 H 1 DHZ 0.0584
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| 41 |
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29 H13 33.7250 50.6203 12.3719 H 1 DHZ 0.0584
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| 42 |
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30 H14 32.4269 52.0005 10.9480 H 1 DHZ 0.2095
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@<TRIPOS>BOND
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1 1 2 am
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2 1 7 am
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3 1 8 1
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4 2 3 2
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5 2 4 am
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6 4 5 1
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7 5 6 1
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8 7 6 2
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9 8 9 1
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10 8 14 1
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11 9 10 1
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12 9 11 1
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13 11 12 1
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14 11 13 1
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15 13 14 1
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16 13 15 1
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17 15 16 1
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18 4 17 1
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19 5 18 1
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20 5 19 1
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21 6 20 1
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22 7 21 1
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23 8 22 1
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24 9 23 1
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25 10 24 1
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26 11 25 1
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27 12 26 1
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28 13 27 1
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29 15 28 1
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30 15 29 1
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31 16 30 1
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@<TRIPOS>SUBSTRUCTURE
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1 DHZ 1
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1ctt/1ctt_ligand.sdf
ADDED
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| 1 |
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1ctt_ligand
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-I-interpret-
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30 31 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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35.3030 48.9280 9.0090 N 0 0 0 0 0
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| 6 |
+
36.2150 48.0430 8.4400 C 0 0 0 0 0
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| 7 |
+
37.3770 48.3610 8.1860 O 0 0 0 0 0
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| 8 |
+
35.7260 46.7830 8.1070 N 0 0 0 0 0
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| 9 |
+
34.3520 46.2460 8.5840 C 0 0 0 0 0
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| 10 |
+
33.4730 47.4160 9.0320 C 0 0 0 0 0
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| 11 |
+
33.9940 48.6440 9.2560 C 0 0 0 0 0
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| 12 |
+
35.8860 50.3090 9.6320 C 0 0 0 0 0
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| 13 |
+
35.8290 51.7290 9.2300 C 0 0 0 0 0
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| 14 |
+
36.6940 51.9520 8.0850 O 0 0 0 0 0
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| 15 |
+
36.0520 52.5330 10.4680 C 0 0 0 0 0
|
| 16 |
+
37.4510 52.6540 10.5530 O 0 0 0 0 0
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| 17 |
+
35.4790 51.5220 11.6050 C 0 0 0 0 0
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| 18 |
+
35.6150 50.1690 11.0250 O 0 0 0 0 0
|
| 19 |
+
34.0690 51.5920 11.9880 C 0 0 0 0 0
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| 20 |
+
33.3570 51.9390 10.7650 O 0 0 0 0 0
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| 21 |
+
36.3019 46.1813 7.5182 H 0 0 0 0 0
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| 22 |
+
34.5000 45.5625 9.4200 H 0 0 0 0 0
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| 23 |
+
33.8641 45.7187 7.7642 H 0 0 0 0 0
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| 24 |
+
32.4041 47.2563 9.1736 H 0 0 0 0 0
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| 25 |
+
33.3469 49.4298 9.6458 H 0 0 0 0 0
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| 26 |
+
36.8425 50.2885 9.1098 H 0 0 0 0 0
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| 27 |
+
34.8647 52.0605 8.8448 H 0 0 0 0 0
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| 28 |
+
36.6523 52.8763 7.8291 H 0 0 0 0 0
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| 29 |
+
35.5985 53.5221 10.5320 H 0 0 0 0 0
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| 30 |
+
37.6801 53.1647 11.3329 H 0 0 0 0 0
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| 31 |
+
36.0400 51.7871 12.5012 H 0 0 0 0 0
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| 32 |
+
33.9020 52.3293 12.7732 H 0 0 0 0 0
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| 33 |
+
33.7180 50.6472 12.4031 H 0 0 0 0 0
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| 34 |
+
32.4170 52.0011 10.9499 H 0 0 0 0 0
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| 35 |
+
1 2 1 0 0 0
|
| 36 |
+
1 7 1 0 0 0
|
| 37 |
+
1 8 1 0 0 0
|
| 38 |
+
2 3 2 0 0 0
|
| 39 |
+
2 4 1 0 0 0
|
| 40 |
+
4 5 1 0 0 0
|
| 41 |
+
5 6 1 0 0 0
|
| 42 |
+
7 6 2 0 0 0
|
| 43 |
+
8 9 1 0 0 0
|
| 44 |
+
8 14 1 0 0 0
|
| 45 |
+
9 10 1 0 0 0
|
| 46 |
+
9 11 1 0 0 0
|
| 47 |
+
11 12 1 0 0 0
|
| 48 |
+
11 13 1 0 0 0
|
| 49 |
+
13 14 1 0 0 0
|
| 50 |
+
13 15 1 0 0 0
|
| 51 |
+
15 16 1 0 0 0
|
| 52 |
+
4 17 1 0 0 0
|
| 53 |
+
5 18 1 0 0 0
|
| 54 |
+
5 19 1 0 0 0
|
| 55 |
+
6 20 1 0 0 0
|
| 56 |
+
7 21 1 0 0 0
|
| 57 |
+
8 22 1 0 0 0
|
| 58 |
+
9 23 1 0 0 0
|
| 59 |
+
10 24 1 0 0 0
|
| 60 |
+
11 25 1 0 0 0
|
| 61 |
+
12 26 1 0 0 0
|
| 62 |
+
13 27 1 0 0 0
|
| 63 |
+
15 28 1 0 0 0
|
| 64 |
+
15 29 1 0 0 0
|
| 65 |
+
16 30 1 0 0 0
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| 66 |
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M END
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$$$$
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1ctt/1ctt_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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1ctt/1ctt_protein_processed_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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1czl/1czl_ligand.mol2
ADDED
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| 1 |
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###
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| 2 |
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### Created by X-TOOL on Fri Nov 18 12:22:45 2016
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| 3 |
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###
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| 4 |
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| 5 |
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@<TRIPOS>MOLECULE
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| 6 |
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1czl_ligand
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| 7 |
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50 52 1 0 0
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| 8 |
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SMALL
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| 9 |
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GAST_HUCK
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| 10 |
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| 11 |
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| 12 |
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@<TRIPOS>ATOM
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| 13 |
+
1 N1 1.3480 44.0790 53.3570 N.2 1 FMN -0.2549
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| 14 |
+
2 C2 0.3900 44.9120 53.9600 C.2 1 FMN 0.2439
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| 15 |
+
3 O2 -0.7330 44.5060 54.2740 O.2 1 FMN -0.3902
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| 16 |
+
4 N3 0.7060 46.2670 54.2440 N.am 1 FMN -0.1938
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| 17 |
+
5 C4 1.9520 46.8270 53.9990 C.2 1 FMN 0.2704
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| 18 |
+
6 O4 2.1830 48.0010 54.2800 O.2 1 FMN -0.3655
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| 19 |
+
7 C4A 2.9690 45.9180 53.3680 C.2 1 FMN 0.2076
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| 20 |
+
8 N5 4.1900 46.3810 53.1130 N.2 1 FMN -0.2387
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| 21 |
+
9 C5A 5.1420 45.5500 52.5450 C.ar 1 FMN 0.0856
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| 22 |
+
10 C6 6.4660 46.0410 52.3070 C.ar 1 FMN -0.0403
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| 23 |
+
11 C7 7.4670 45.2230 51.7930 C.ar 1 FMN -0.0428
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| 24 |
+
12 C7M 8.8700 45.7660 51.5510 C.3 1 FMN -0.0352
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| 25 |
+
13 C8 7.1410 43.8530 51.4940 C.ar 1 FMN -0.0416
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| 26 |
+
14 C8M 8.1870 42.9080 50.9720 C.3 1 FMN -0.0312
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| 27 |
+
15 C9 5.8520 43.3690 51.6930 C.ar 1 FMN -0.0258
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| 28 |
+
16 C9A 4.8310 44.1980 52.2170 C.ar 1 FMN 0.1048
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| 29 |
+
17 N10 3.5000 43.7630 52.4710 N.pl3 1 FMN -0.2138
|
| 30 |
+
18 C10 2.5540 44.5570 53.0860 C.2 1 FMN 0.1894
|
| 31 |
+
19 C1 3.1510 42.3900 52.1070 C.3 1 FMN 0.0886
|
| 32 |
+
20 C2 2.8380 42.3020 50.6160 C.3 1 FMN 0.1102
|
| 33 |
+
21 O2 1.7130 43.0790 50.1830 O.3 1 FMN -0.3865
|
| 34 |
+
22 C3 2.6370 40.8380 50.2230 C.3 1 FMN 0.1118
|
| 35 |
+
23 O3 3.8750 40.1290 50.3650 O.3 1 FMN -0.3865
|
| 36 |
+
24 C4 2.0090 40.5350 48.8430 C.3 1 FMN 0.1111
|
| 37 |
+
25 O4 1.8540 39.1220 48.6930 O.3 1 FMN -0.3865
|
| 38 |
+
26 C5 2.8180 41.1700 47.7060 C.3 1 FMN 0.1068
|
| 39 |
+
27 O5 2.1080 41.0020 46.4750 O.3 1 FMN -0.2734
|
| 40 |
+
28 P 2.7110 41.1480 45.0060 P.3 1 FMN 0.2008
|
| 41 |
+
29 O1P 3.4530 39.9230 44.7010 O.co2 1 FMN -0.5537
|
| 42 |
+
30 O2P 3.3050 42.4780 44.7800 O.co2 1 FMN -0.5537
|
| 43 |
+
31 O3P 1.4440 41.0990 44.1180 O.co2 1 FMN -0.5537
|
| 44 |
+
32 H1 -0.0054 46.8472 54.6407 H 1 FMN 0.2248
|
| 45 |
+
33 H2 6.6940 47.0764 52.5331 H 1 FMN 0.0564
|
| 46 |
+
34 H3 8.9083 46.8259 51.8428 H 1 FMN 0.0366
|
| 47 |
+
35 H4 9.1214 45.6701 50.4844 H 1 FMN 0.0366
|
| 48 |
+
36 H5 9.5931 45.1941 52.1511 H 1 FMN 0.0366
|
| 49 |
+
37 H6 7.7375 41.9174 50.8089 H 1 FMN 0.0395
|
| 50 |
+
38 H7 9.0036 42.8240 51.7042 H 1 FMN 0.0395
|
| 51 |
+
39 H8 8.5853 43.2910 50.0209 H 1 FMN 0.0395
|
| 52 |
+
40 H9 5.6254 42.3390 51.4424 H 1 FMN 0.0493
|
| 53 |
+
41 H10 2.2681 42.0750 52.6825 H 1 FMN 0.0631
|
| 54 |
+
42 H11 3.9967 41.7264 52.3402 H 1 FMN 0.0631
|
| 55 |
+
43 H12 3.7186 42.6832 50.0782 H 1 FMN 0.0647
|
| 56 |
+
44 H13 1.8708 43.9962 50.3738 H 1 FMN 0.2100
|
| 57 |
+
45 H14 1.9367 40.4247 50.9637 H 1 FMN 0.0647
|
| 58 |
+
46 H15 3.7479 39.2199 50.1204 H 1 FMN 0.2100
|
| 59 |
+
47 H16 1.0057 40.9854 48.8207 H 1 FMN 0.0646
|
| 60 |
+
48 H17 2.7044 38.7030 48.7544 H 1 FMN 0.2100
|
| 61 |
+
49 H18 3.8001 40.6798 47.6345 H 1 FMN 0.0639
|
| 62 |
+
50 H19 2.9572 42.2424 47.9074 H 1 FMN 0.0639
|
| 63 |
+
@<TRIPOS>BOND
|
| 64 |
+
1 1 2 1
|
| 65 |
+
2 1 18 2
|
| 66 |
+
3 2 3 2
|
| 67 |
+
4 2 4 am
|
| 68 |
+
5 4 5 am
|
| 69 |
+
6 5 6 2
|
| 70 |
+
7 5 7 1
|
| 71 |
+
8 7 8 2
|
| 72 |
+
9 7 18 1
|
| 73 |
+
10 8 9 1
|
| 74 |
+
11 9 10 ar
|
| 75 |
+
12 9 16 ar
|
| 76 |
+
13 10 11 ar
|
| 77 |
+
14 11 12 1
|
| 78 |
+
15 11 13 ar
|
| 79 |
+
16 13 14 1
|
| 80 |
+
17 13 15 ar
|
| 81 |
+
18 15 16 ar
|
| 82 |
+
19 16 17 1
|
| 83 |
+
20 17 18 1
|
| 84 |
+
21 17 19 1
|
| 85 |
+
22 19 20 1
|
| 86 |
+
23 20 21 1
|
| 87 |
+
24 20 22 1
|
| 88 |
+
25 22 23 1
|
| 89 |
+
26 22 24 1
|
| 90 |
+
27 24 25 1
|
| 91 |
+
28 24 26 1
|
| 92 |
+
29 26 27 1
|
| 93 |
+
30 27 28 1
|
| 94 |
+
31 28 29 ar
|
| 95 |
+
32 28 30 ar
|
| 96 |
+
33 28 31 ar
|
| 97 |
+
34 4 32 1
|
| 98 |
+
35 10 33 1
|
| 99 |
+
36 12 34 1
|
| 100 |
+
37 12 35 1
|
| 101 |
+
38 12 36 1
|
| 102 |
+
39 14 37 1
|
| 103 |
+
40 14 38 1
|
| 104 |
+
41 14 39 1
|
| 105 |
+
42 15 40 1
|
| 106 |
+
43 19 41 1
|
| 107 |
+
44 19 42 1
|
| 108 |
+
45 20 43 1
|
| 109 |
+
46 21 44 1
|
| 110 |
+
47 22 45 1
|
| 111 |
+
48 23 46 1
|
| 112 |
+
49 24 47 1
|
| 113 |
+
50 25 48 1
|
| 114 |
+
51 26 49 1
|
| 115 |
+
52 26 50 1
|
| 116 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 117 |
+
1 FMN 1
|
| 118 |
+
|
1czl/1czl_ligand.sdf
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1czl_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.3480 44.0790 53.3570 N 0 0 0 0 0
|
| 6 |
+
0.3900 44.9120 53.9600 C 0 0 0 0 0
|
| 7 |
+
-0.7330 44.5060 54.2740 O 0 0 0 0 0
|
| 8 |
+
0.7060 46.2670 54.2440 N 0 0 0 0 0
|
| 9 |
+
1.9520 46.8270 53.9990 C 0 0 0 0 0
|
| 10 |
+
2.1830 48.0010 54.2800 O 0 0 0 0 0
|
| 11 |
+
2.9690 45.9180 53.3680 C 0 0 0 0 0
|
| 12 |
+
4.1900 46.3810 53.1130 N 0 0 0 0 0
|
| 13 |
+
5.1420 45.5500 52.5450 C 0 0 0 0 0
|
| 14 |
+
6.4660 46.0410 52.3070 C 0 0 0 0 0
|
| 15 |
+
7.4670 45.2230 51.7930 C 0 0 0 0 0
|
| 16 |
+
8.8700 45.7660 51.5510 C 0 0 0 0 0
|
| 17 |
+
7.1410 43.8530 51.4940 C 0 0 0 0 0
|
| 18 |
+
8.1870 42.9080 50.9720 C 0 0 0 0 0
|
| 19 |
+
5.8520 43.3690 51.6930 C 0 0 0 0 0
|
| 20 |
+
4.8310 44.1980 52.2170 C 0 0 0 0 0
|
| 21 |
+
3.5000 43.7630 52.4710 N 0 0 0 0 0
|
| 22 |
+
2.5540 44.5570 53.0860 C 0 0 0 0 0
|
| 23 |
+
3.1510 42.3900 52.1070 C 0 0 0 0 0
|
| 24 |
+
2.8380 42.3020 50.6160 C 0 0 0 0 0
|
| 25 |
+
1.7130 43.0790 50.1830 O 0 0 0 0 0
|
| 26 |
+
2.6370 40.8380 50.2230 C 0 0 0 0 0
|
| 27 |
+
3.8750 40.1290 50.3650 O 0 0 0 0 0
|
| 28 |
+
2.0090 40.5350 48.8430 C 0 0 0 0 0
|
| 29 |
+
1.8540 39.1220 48.6930 O 0 0 0 0 0
|
| 30 |
+
2.8180 41.1700 47.7060 C 0 0 0 0 0
|
| 31 |
+
2.1080 41.0020 46.4750 O 0 0 0 0 0
|
| 32 |
+
2.7110 41.1480 45.0060 P 0 0 0 0 0
|
| 33 |
+
3.4530 39.9230 44.7010 O 0 0 0 0 0
|
| 34 |
+
3.3050 42.4780 44.7800 O 0 0 0 0 0
|
| 35 |
+
1.4440 41.0990 44.1180 O 0 0 0 0 0
|
| 36 |
+
-0.0196 46.8588 54.6486 H 0 0 0 0 0
|
| 37 |
+
6.6953 47.0821 52.5343 H 0 0 0 0 0
|
| 38 |
+
8.8215 46.5900 50.8392 H 0 0 0 0 0
|
| 39 |
+
9.2879 46.1218 52.4927 H 0 0 0 0 0
|
| 40 |
+
9.5006 44.9732 51.1486 H 0 0 0 0 0
|
| 41 |
+
8.5809 43.2886 50.0296 H 0 0 0 0 0
|
| 42 |
+
8.9955 42.8257 51.6984 H 0 0 0 0 0
|
| 43 |
+
7.7404 41.9268 50.8108 H 0 0 0 0 0
|
| 44 |
+
5.6241 42.3333 51.4410 H 0 0 0 0 0
|
| 45 |
+
2.2722 42.0834 52.6743 H 0 0 0 0 0
|
| 46 |
+
3.9933 41.7363 52.3334 H 0 0 0 0 0
|
| 47 |
+
3.6998 42.7361 50.1090 H 0 0 0 0 0
|
| 48 |
+
1.5909 42.9640 49.2378 H 0 0 0 0 0
|
| 49 |
+
1.8731 40.4917 50.9191 H 0 0 0 0 0
|
| 50 |
+
3.7465 39.2103 50.1178 H 0 0 0 0 0
|
| 51 |
+
1.0194 40.9887 48.7879 H 0 0 0 0 0
|
| 52 |
+
1.4641 38.9331 47.8363 H 0 0 0 0 0
|
| 53 |
+
3.7927 40.6872 47.6357 H 0 0 0 0 0
|
| 54 |
+
2.9593 42.2322 47.9056 H 0 0 0 0 0
|
| 55 |
+
2.6755 43.1561 45.0359 H 0 0 0 0 0
|
| 56 |
+
0.9135 41.8834 44.2758 H 0 0 0 0 0
|
| 57 |
+
1 2 1 0 0 0
|
| 58 |
+
1 18 2 0 0 0
|
| 59 |
+
2 3 2 0 0 0
|
| 60 |
+
2 4 1 0 0 0
|
| 61 |
+
4 5 1 0 0 0
|
| 62 |
+
5 6 2 0 0 0
|
| 63 |
+
5 7 1 0 0 0
|
| 64 |
+
7 8 2 0 0 0
|
| 65 |
+
7 18 1 0 0 0
|
| 66 |
+
8 9 1 0 0 0
|
| 67 |
+
9 10 4 0 0 0
|
| 68 |
+
9 16 4 0 0 0
|
| 69 |
+
10 11 4 0 0 0
|
| 70 |
+
11 12 1 0 0 0
|
| 71 |
+
11 13 4 0 0 0
|
| 72 |
+
13 14 1 0 0 0
|
| 73 |
+
13 15 4 0 0 0
|
| 74 |
+
15 16 4 0 0 0
|
| 75 |
+
16 17 1 0 0 0
|
| 76 |
+
17 18 1 0 0 0
|
| 77 |
+
17 19 1 0 0 0
|
| 78 |
+
19 20 1 0 0 0
|
| 79 |
+
20 21 1 0 0 0
|
| 80 |
+
20 22 1 0 0 0
|
| 81 |
+
22 23 1 0 0 0
|
| 82 |
+
22 24 1 0 0 0
|
| 83 |
+
24 25 1 0 0 0
|
| 84 |
+
24 26 1 0 0 0
|
| 85 |
+
26 27 1 0 0 0
|
| 86 |
+
27 28 1 0 0 0
|
| 87 |
+
28 29 2 0 0 0
|
| 88 |
+
28 30 1 0 0 0
|
| 89 |
+
28 31 1 0 0 0
|
| 90 |
+
4 32 1 0 0 0
|
| 91 |
+
10 33 1 0 0 0
|
| 92 |
+
12 34 1 0 0 0
|
| 93 |
+
12 35 1 0 0 0
|
| 94 |
+
12 36 1 0 0 0
|
| 95 |
+
14 37 1 0 0 0
|
| 96 |
+
14 38 1 0 0 0
|
| 97 |
+
14 39 1 0 0 0
|
| 98 |
+
15 40 1 0 0 0
|
| 99 |
+
19 41 1 0 0 0
|
| 100 |
+
19 42 1 0 0 0
|
| 101 |
+
20 43 1 0 0 0
|
| 102 |
+
21 44 1 0 0 0
|
| 103 |
+
22 45 1 0 0 0
|
| 104 |
+
23 46 1 0 0 0
|
| 105 |
+
24 47 1 0 0 0
|
| 106 |
+
25 48 1 0 0 0
|
| 107 |
+
26 49 1 0 0 0
|
| 108 |
+
26 50 1 0 0 0
|
| 109 |
+
30 51 1 0 0 0
|
| 110 |
+
31 52 1 0 0 0
|
| 111 |
+
M END
|
| 112 |
+
$$$$
|
1czl/1czl_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1czl/1czl_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1exv/1exv_ligand.mol2
ADDED
|
@@ -0,0 +1,117 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1exv_ligand
|
| 7 |
+
49 52 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C10 97.6380 92.2600 75.7210 C.3 1 700 0.0213
|
| 14 |
+
2 C11 97.6230 91.2390 74.5590 C.ar 1 700 -0.0386
|
| 15 |
+
3 C12 98.7270 90.3510 74.3240 C.ar 1 700 -0.0601
|
| 16 |
+
4 C13 98.6790 89.4100 73.2590 C.ar 1 700 -0.0686
|
| 17 |
+
5 C14 97.5380 89.3350 72.4210 C.ar 1 700 -0.0687
|
| 18 |
+
6 C15 96.4380 90.2120 72.6430 C.ar 1 700 -0.0686
|
| 19 |
+
7 C16 96.4830 91.1610 73.7070 C.ar 1 700 -0.0601
|
| 20 |
+
8 C17 96.7350 91.8380 76.9520 C.3 1 700 0.1399
|
| 21 |
+
9 C18 97.2770 90.5970 77.4450 C.2 1 700 0.2063
|
| 22 |
+
10 O2 98.2570 90.6450 78.1600 O.2 1 700 -0.3941
|
| 23 |
+
11 N3 96.7170 89.4350 77.0000 N.am 1 700 -0.2673
|
| 24 |
+
12 C19 95.4720 89.1040 76.2700 C.3 1 700 0.0502
|
| 25 |
+
13 C20 95.7740 87.6130 76.4730 C.3 1 700 0.0524
|
| 26 |
+
14 C21 94.7080 86.6570 77.0280 C.2 1 700 0.0417
|
| 27 |
+
15 O3 93.5360 87.0200 76.8360 O.co2 1 700 -0.5686
|
| 28 |
+
16 O4 95.1640 85.6300 77.5470 O.co2 1 700 -0.5686
|
| 29 |
+
17 C22 97.0260 88.0630 77.3670 C.3 1 700 0.0502
|
| 30 |
+
18 N1 96.7280 92.9170 77.9730 N.am 1 700 -0.2619
|
| 31 |
+
19 C9 95.9860 92.8420 79.1270 C.2 1 700 0.2292
|
| 32 |
+
20 C8 95.9830 93.9110 80.1670 C.2 1 700 0.1323
|
| 33 |
+
21 C7 96.7220 95.2410 80.2310 C.2 1 700 -0.0391
|
| 34 |
+
22 C6 96.3170 95.8390 81.5580 C.ar 1 700 -0.0169
|
| 35 |
+
23 C1 95.4320 94.8700 82.0970 C.ar 1 700 0.0680
|
| 36 |
+
24 C2 94.8200 95.0610 83.3710 C.ar 1 700 -0.0398
|
| 37 |
+
25 C3 95.1350 96.2440 84.0960 C.ar 1 700 -0.0600
|
| 38 |
+
26 C4 96.0280 97.2130 83.5590 C.ar 1 700 0.0253
|
| 39 |
+
27 CL1 96.3760 98.6320 84.4890 Cl 1 700 -0.0811
|
| 40 |
+
28 C5 96.6350 97.0270 82.2740 C.ar 1 700 -0.0571
|
| 41 |
+
29 N2 95.2830 93.8100 81.2570 N.pl3 1 700 -0.2669
|
| 42 |
+
30 O1 95.2910 91.8780 79.3700 O.2 1 700 -0.3839
|
| 43 |
+
31 H1 97.2752 93.2257 75.3393 H 1 700 0.0474
|
| 44 |
+
32 H2 98.6744 92.3706 76.0726 H 1 700 0.0474
|
| 45 |
+
33 H3 99.6019 90.3984 74.9622 H 1 700 0.0557
|
| 46 |
+
34 H4 99.5190 88.7467 73.0871 H 1 700 0.0599
|
| 47 |
+
35 H5 97.5029 88.6124 71.6137 H 1 700 0.0559
|
| 48 |
+
36 H6 95.5652 90.1582 72.0024 H 1 700 0.0599
|
| 49 |
+
37 H7 95.6439 91.8279 73.8688 H 1 700 0.0557
|
| 50 |
+
38 H8 95.7011 91.6717 76.6152 H 1 700 0.0823
|
| 51 |
+
39 H9 95.4659 89.4248 75.2179 H 1 700 0.0544
|
| 52 |
+
40 H10 94.5524 89.4503 76.7643 H 1 700 0.0544
|
| 53 |
+
41 H11 96.1077 87.1475 75.5339 H 1 700 0.0506
|
| 54 |
+
42 H12 96.9261 87.8419 78.4399 H 1 700 0.0544
|
| 55 |
+
43 H13 98.0001 87.7005 77.0070 H 1 700 0.0544
|
| 56 |
+
44 H14 97.2862 93.7313 77.8139 H 1 700 0.1875
|
| 57 |
+
45 H15 97.3930 95.6663 79.4861 H 1 700 0.0400
|
| 58 |
+
46 H16 94.1341 94.3255 83.7756 H 1 700 0.0550
|
| 59 |
+
47 H17 94.6889 96.4093 85.0701 H 1 700 0.0556
|
| 60 |
+
48 H18 97.3129 97.7657 81.8618 H 1 700 0.0564
|
| 61 |
+
49 H19 94.6743 93.0055 81.4650 H 1 700 0.2262
|
| 62 |
+
@<TRIPOS>BOND
|
| 63 |
+
1 1 2 1
|
| 64 |
+
2 1 8 1
|
| 65 |
+
3 2 3 ar
|
| 66 |
+
4 2 7 ar
|
| 67 |
+
5 3 4 ar
|
| 68 |
+
6 4 5 ar
|
| 69 |
+
7 5 6 ar
|
| 70 |
+
8 6 7 ar
|
| 71 |
+
9 8 9 1
|
| 72 |
+
10 8 18 1
|
| 73 |
+
11 9 10 2
|
| 74 |
+
12 9 11 am
|
| 75 |
+
13 11 12 1
|
| 76 |
+
14 11 17 1
|
| 77 |
+
15 12 13 1
|
| 78 |
+
16 13 14 1
|
| 79 |
+
17 13 17 1
|
| 80 |
+
18 14 15 ar
|
| 81 |
+
19 14 16 ar
|
| 82 |
+
20 18 19 am
|
| 83 |
+
21 19 20 1
|
| 84 |
+
22 19 30 2
|
| 85 |
+
23 20 21 2
|
| 86 |
+
24 20 29 1
|
| 87 |
+
25 21 22 1
|
| 88 |
+
26 22 23 ar
|
| 89 |
+
27 22 28 ar
|
| 90 |
+
28 23 24 ar
|
| 91 |
+
29 23 29 1
|
| 92 |
+
30 24 25 ar
|
| 93 |
+
31 25 26 ar
|
| 94 |
+
32 26 27 1
|
| 95 |
+
33 26 28 ar
|
| 96 |
+
34 1 31 1
|
| 97 |
+
35 1 32 1
|
| 98 |
+
36 3 33 1
|
| 99 |
+
37 4 34 1
|
| 100 |
+
38 5 35 1
|
| 101 |
+
39 6 36 1
|
| 102 |
+
40 7 37 1
|
| 103 |
+
41 8 38 1
|
| 104 |
+
42 12 39 1
|
| 105 |
+
43 12 40 1
|
| 106 |
+
44 13 41 1
|
| 107 |
+
45 17 42 1
|
| 108 |
+
46 17 43 1
|
| 109 |
+
47 18 44 1
|
| 110 |
+
48 21 45 1
|
| 111 |
+
49 24 46 1
|
| 112 |
+
50 25 47 1
|
| 113 |
+
51 28 48 1
|
| 114 |
+
52 29 49 1
|
| 115 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 116 |
+
1 700 1
|
| 117 |
+
|
1exv/1exv_ligand.sdf
ADDED
|
@@ -0,0 +1,107 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1exv_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
49 52 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
97.6380 92.2600 75.7210 C 0 0 0 0 0
|
| 6 |
+
97.6230 91.2390 74.5590 C 0 0 0 0 0
|
| 7 |
+
98.7270 90.3510 74.3240 C 0 0 0 0 0
|
| 8 |
+
98.6790 89.4100 73.2590 C 0 0 0 0 0
|
| 9 |
+
97.5380 89.3350 72.4210 C 0 0 0 0 0
|
| 10 |
+
96.4380 90.2120 72.6430 C 0 0 0 0 0
|
| 11 |
+
96.4830 91.1610 73.7070 C 0 0 0 0 0
|
| 12 |
+
96.7350 91.8380 76.9520 C 0 0 0 0 0
|
| 13 |
+
97.2770 90.5970 77.4450 C 0 0 0 0 0
|
| 14 |
+
98.2570 90.6450 78.1600 O 0 0 0 0 0
|
| 15 |
+
96.7170 89.4350 77.0000 N 0 0 0 0 0
|
| 16 |
+
95.4720 89.1040 76.2700 C 0 0 0 0 0
|
| 17 |
+
95.7740 87.6130 76.4730 C 0 0 0 0 0
|
| 18 |
+
94.7080 86.6570 77.0280 C 0 0 0 0 0
|
| 19 |
+
93.5360 87.0200 76.8360 O 0 0 0 0 0
|
| 20 |
+
95.1640 85.6300 77.5470 O 0 0 0 0 0
|
| 21 |
+
97.0260 88.0630 77.3670 C 0 0 0 0 0
|
| 22 |
+
96.7280 92.9170 77.9730 N 0 0 0 0 0
|
| 23 |
+
95.9860 92.8420 79.1270 C 0 0 0 0 0
|
| 24 |
+
95.9830 93.9110 80.1670 C 0 0 0 0 0
|
| 25 |
+
96.7220 95.2410 80.2310 C 0 0 0 0 0
|
| 26 |
+
96.3170 95.8390 81.5580 C 0 0 0 0 0
|
| 27 |
+
95.4320 94.8700 82.0970 C 0 0 0 0 0
|
| 28 |
+
94.8200 95.0610 83.3710 C 0 0 0 0 0
|
| 29 |
+
95.1350 96.2440 84.0960 C 0 0 0 0 0
|
| 30 |
+
96.0280 97.2130 83.5590 C 0 0 0 0 0
|
| 31 |
+
96.3760 98.6320 84.4890 Cl 0 0 0 0 0
|
| 32 |
+
96.6350 97.0270 82.2740 C 0 0 0 0 0
|
| 33 |
+
95.2830 93.8100 81.2570 N 0 0 0 0 0
|
| 34 |
+
95.2910 91.8780 79.3700 O 0 0 0 0 0
|
| 35 |
+
97.2430 93.1994 75.3342 H 0 0 0 0 0
|
| 36 |
+
98.6650 92.3304 76.0794 H 0 0 0 0 0
|
| 37 |
+
99.6068 90.3986 74.9657 H 0 0 0 0 0
|
| 38 |
+
99.5236 88.7431 73.0861 H 0 0 0 0 0
|
| 39 |
+
97.5027 88.6084 71.6093 H 0 0 0 0 0
|
| 40 |
+
95.5604 90.1579 71.9988 H 0 0 0 0 0
|
| 41 |
+
95.6392 91.8316 73.8697 H 0 0 0 0 0
|
| 42 |
+
95.6916 91.6921 76.6725 H 0 0 0 0 0
|
| 43 |
+
95.2958 89.5008 75.2702 H 0 0 0 0 0
|
| 44 |
+
94.5172 89.5225 76.5883 H 0 0 0 0 0
|
| 45 |
+
95.8921 86.9360 75.6270 H 0 0 0 0 0
|
| 46 |
+
93.5344 87.8781 76.4056 H 0 0 0 0 0
|
| 47 |
+
97.1165 87.7609 78.4104 H 0 0 0 0 0
|
| 48 |
+
98.0186 87.6422 77.2068 H 0 0 0 0 0
|
| 49 |
+
97.2974 93.7476 77.8107 H 0 0 0 0 0
|
| 50 |
+
97.3936 95.6667 79.4855 H 0 0 0 0 0
|
| 51 |
+
94.1303 94.3214 83.7778 H 0 0 0 0 0
|
| 52 |
+
94.6865 96.4102 85.0754 H 0 0 0 0 0
|
| 53 |
+
97.3166 97.7698 81.8595 H 0 0 0 0 0
|
| 54 |
+
1 2 1 0 0 0
|
| 55 |
+
1 8 1 0 0 0
|
| 56 |
+
2 3 4 0 0 0
|
| 57 |
+
2 7 4 0 0 0
|
| 58 |
+
3 4 4 0 0 0
|
| 59 |
+
4 5 4 0 0 0
|
| 60 |
+
5 6 4 0 0 0
|
| 61 |
+
6 7 4 0 0 0
|
| 62 |
+
8 9 1 0 0 0
|
| 63 |
+
8 18 1 0 0 0
|
| 64 |
+
9 10 2 0 0 0
|
| 65 |
+
9 11 1 0 0 0
|
| 66 |
+
11 12 1 0 0 0
|
| 67 |
+
11 17 1 0 0 0
|
| 68 |
+
12 13 1 0 0 0
|
| 69 |
+
13 14 1 0 0 0
|
| 70 |
+
13 17 1 0 0 0
|
| 71 |
+
14 15 1 0 0 0
|
| 72 |
+
14 16 2 0 0 0
|
| 73 |
+
18 19 1 0 0 0
|
| 74 |
+
19 20 1 0 0 0
|
| 75 |
+
19 30 2 0 0 0
|
| 76 |
+
20 21 4 0 0 0
|
| 77 |
+
20 29 4 0 0 0
|
| 78 |
+
21 22 4 0 0 0
|
| 79 |
+
22 23 4 0 0 0
|
| 80 |
+
22 28 4 0 0 0
|
| 81 |
+
23 24 4 0 0 0
|
| 82 |
+
23 29 4 0 0 0
|
| 83 |
+
24 25 4 0 0 0
|
| 84 |
+
25 26 4 0 0 0
|
| 85 |
+
26 27 1 0 0 0
|
| 86 |
+
26 28 4 0 0 0
|
| 87 |
+
1 31 1 0 0 0
|
| 88 |
+
1 32 1 0 0 0
|
| 89 |
+
3 33 1 0 0 0
|
| 90 |
+
4 34 1 0 0 0
|
| 91 |
+
5 35 1 0 0 0
|
| 92 |
+
6 36 1 0 0 0
|
| 93 |
+
7 37 1 0 0 0
|
| 94 |
+
8 38 1 0 0 0
|
| 95 |
+
12 39 1 0 0 0
|
| 96 |
+
12 40 1 0 0 0
|
| 97 |
+
13 41 1 0 0 0
|
| 98 |
+
15 42 1 0 0 0
|
| 99 |
+
17 43 1 0 0 0
|
| 100 |
+
17 44 1 0 0 0
|
| 101 |
+
18 45 1 0 0 0
|
| 102 |
+
21 46 1 0 0 0
|
| 103 |
+
24 47 1 0 0 0
|
| 104 |
+
25 48 1 0 0 0
|
| 105 |
+
28 49 1 0 0 0
|
| 106 |
+
M END
|
| 107 |
+
$$$$
|
1exv/1exv_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1exv/1exv_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gx0/1gx0_ligand.mol2
ADDED
|
@@ -0,0 +1,93 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1gx0_ligand
|
| 7 |
+
38 39 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 2.6520 13.3320 43.2820 N.am 1 UDP -0.2233
|
| 14 |
+
2 C2 2.7170 14.3280 42.2910 C.2 1 UDP 0.2924
|
| 15 |
+
3 N3 2.3500 15.6320 42.6440 N.am 1 UDP -0.1851
|
| 16 |
+
4 C4 1.9050 16.1090 43.9020 C.2 1 UDP 0.2063
|
| 17 |
+
5 C5 1.8290 15.0530 44.9860 C.3 1 UDP 0.0625
|
| 18 |
+
6 C6 2.2270 13.6530 44.5880 C.3 1 UDP 0.0545
|
| 19 |
+
7 O2 3.0870 14.0710 41.1380 O.2 1 UDP -0.3913
|
| 20 |
+
8 O4 1.6290 17.3030 44.0120 O.2 1 UDP -0.3868
|
| 21 |
+
9 C1 3.0440 11.9280 42.9190 C.3 1 UDP 0.1751
|
| 22 |
+
10 C2 4.5570 11.7180 42.6950 C.3 1 UDP 0.1308
|
| 23 |
+
11 O2 4.8010 10.6840 41.7510 O.3 1 UDP -0.3844
|
| 24 |
+
12 C3 5.0200 11.3790 44.1080 C.3 1 UDP 0.1141
|
| 25 |
+
13 C4 3.8930 10.4330 44.5910 C.3 1 UDP 0.1181
|
| 26 |
+
14 O4 2.6950 11.0210 43.9910 O.3 1 UDP -0.3432
|
| 27 |
+
15 O3 6.2860 10.7180 43.9960 O.3 1 UDP -0.3864
|
| 28 |
+
16 C5 3.6580 10.3850 46.1410 C.3 1 UDP 0.1131
|
| 29 |
+
17 O5 4.0440 11.6410 46.6530 O.3 1 UDP -0.2436
|
| 30 |
+
18 PA 5.3050 12.1130 47.4460 P.3 1 UDP 0.3276
|
| 31 |
+
19 O1A 6.4920 11.6030 46.7210 O.co2 1 UDP -0.5556
|
| 32 |
+
20 O2A 5.1810 13.6010 47.6330 O.co2 1 UDP -0.5556
|
| 33 |
+
21 O3A 5.1550 11.3180 48.8130 O.3 1 UDP -0.1548
|
| 34 |
+
22 PB 6.2700 11.1520 49.9520 P.3 1 UDP 0.2069
|
| 35 |
+
23 O1B 7.2350 9.9860 49.4000 O.co2 1 UDP -0.5891
|
| 36 |
+
24 O2B 5.4950 10.7300 51.1430 O.co2 1 UDP -0.5891
|
| 37 |
+
25 O3B 7.1740 12.3300 50.0400 O.co2 1 UDP -0.5891
|
| 38 |
+
26 H1 2.4095 16.3141 41.9152 H 1 UDP 0.2254
|
| 39 |
+
27 H2 0.7899 15.0162 45.3451 H 1 UDP 0.0527
|
| 40 |
+
28 H3 2.4898 15.3681 45.8071 H 1 UDP 0.0527
|
| 41 |
+
29 H4 3.0517 13.3671 45.2574 H 1 UDP 0.0546
|
| 42 |
+
30 H5 1.3528 13.0168 44.7907 H 1 UDP 0.0546
|
| 43 |
+
31 H6 2.5041 11.6503 42.0017 H 1 UDP 0.0895
|
| 44 |
+
32 H7 5.0381 12.6411 42.3396 H 1 UDP 0.0668
|
| 45 |
+
33 H8 4.4012 10.9141 40.9205 H 1 UDP 0.2101
|
| 46 |
+
34 H9 5.1055 12.2673 44.7511 H 1 UDP 0.0648
|
| 47 |
+
35 H10 4.0755 9.4128 44.2223 H 1 UDP 0.0651
|
| 48 |
+
36 H11 6.5382 10.3733 44.8446 H 1 UDP 0.2100
|
| 49 |
+
37 H12 4.2688 9.5889 46.5917 H 1 UDP 0.0648
|
| 50 |
+
38 H13 2.5956 10.1988 46.3569 H 1 UDP 0.0648
|
| 51 |
+
@<TRIPOS>BOND
|
| 52 |
+
1 1 2 am
|
| 53 |
+
2 1 6 1
|
| 54 |
+
3 1 9 1
|
| 55 |
+
4 2 3 am
|
| 56 |
+
5 2 7 2
|
| 57 |
+
6 3 4 am
|
| 58 |
+
7 4 5 1
|
| 59 |
+
8 4 8 2
|
| 60 |
+
9 5 6 1
|
| 61 |
+
10 9 10 1
|
| 62 |
+
11 9 14 1
|
| 63 |
+
12 10 11 1
|
| 64 |
+
13 10 12 1
|
| 65 |
+
14 12 13 1
|
| 66 |
+
15 12 15 1
|
| 67 |
+
16 13 14 1
|
| 68 |
+
17 13 16 1
|
| 69 |
+
18 16 17 1
|
| 70 |
+
19 17 18 1
|
| 71 |
+
20 18 19 ar
|
| 72 |
+
21 18 20 ar
|
| 73 |
+
22 18 21 1
|
| 74 |
+
23 21 22 1
|
| 75 |
+
24 22 23 ar
|
| 76 |
+
25 22 24 ar
|
| 77 |
+
26 22 25 ar
|
| 78 |
+
27 3 26 1
|
| 79 |
+
28 5 27 1
|
| 80 |
+
29 5 28 1
|
| 81 |
+
30 6 29 1
|
| 82 |
+
31 6 30 1
|
| 83 |
+
32 9 31 1
|
| 84 |
+
33 10 32 1
|
| 85 |
+
34 11 33 1
|
| 86 |
+
35 12 34 1
|
| 87 |
+
36 13 35 1
|
| 88 |
+
37 15 36 1
|
| 89 |
+
38 16 37 1
|
| 90 |
+
39 16 38 1
|
| 91 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 92 |
+
1 UDP 1
|
| 93 |
+
|
1gx0/1gx0_ligand.sdf
ADDED
|
@@ -0,0 +1,89 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1gx0_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
41 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.6520 13.3320 43.2820 N 0 0 0 0 0
|
| 6 |
+
2.7170 14.3280 42.2910 C 0 0 0 0 0
|
| 7 |
+
2.3500 15.6320 42.6440 N 0 0 0 0 0
|
| 8 |
+
1.9050 16.1090 43.9020 C 0 0 0 0 0
|
| 9 |
+
1.8290 15.0530 44.9860 C 0 0 0 0 0
|
| 10 |
+
2.2270 13.6530 44.5880 C 0 0 0 0 0
|
| 11 |
+
3.0870 14.0710 41.1380 O 0 0 0 0 0
|
| 12 |
+
1.6290 17.3030 44.0120 O 0 0 0 0 0
|
| 13 |
+
3.0440 11.9280 42.9190 C 0 0 0 0 0
|
| 14 |
+
4.5570 11.7180 42.6950 C 0 0 0 0 0
|
| 15 |
+
4.8010 10.6840 41.7510 O 0 0 0 0 0
|
| 16 |
+
5.0200 11.3790 44.1080 C 0 0 0 0 0
|
| 17 |
+
3.8930 10.4330 44.5910 C 0 0 0 0 0
|
| 18 |
+
2.6950 11.0210 43.9910 O 0 0 0 0 0
|
| 19 |
+
6.2860 10.7180 43.9960 O 0 0 0 0 0
|
| 20 |
+
3.6580 10.3850 46.1410 C 0 0 0 0 0
|
| 21 |
+
4.0440 11.6410 46.6530 O 0 0 0 0 0
|
| 22 |
+
5.3050 12.1130 47.4460 P 0 0 0 0 0
|
| 23 |
+
6.4920 11.6030 46.7210 O 0 0 0 0 0
|
| 24 |
+
5.1810 13.6010 47.6330 O 0 0 0 0 0
|
| 25 |
+
5.1550 11.3180 48.8130 O 0 0 0 0 0
|
| 26 |
+
6.2700 11.1520 49.9520 P 0 0 0 0 0
|
| 27 |
+
7.2350 9.9860 49.4000 O 0 0 0 0 0
|
| 28 |
+
5.4950 10.7300 51.1430 O 0 0 0 0 0
|
| 29 |
+
7.1740 12.3300 50.0400 O 0 0 0 0 0
|
| 30 |
+
2.4107 16.3278 41.9006 H 0 0 0 0 0
|
| 31 |
+
0.7813 14.9974 45.2814 H 0 0 0 0 0
|
| 32 |
+
2.5346 15.3603 45.7579 H 0 0 0 0 0
|
| 33 |
+
3.1096 13.4576 45.1970 H 0 0 0 0 0
|
| 34 |
+
1.3034 13.0852 44.7008 H 0 0 0 0 0
|
| 35 |
+
2.5121 11.7368 41.9870 H 0 0 0 0 0
|
| 36 |
+
5.0857 12.5704 42.2683 H 0 0 0 0 0
|
| 37 |
+
5.7477 10.5769 41.6329 H 0 0 0 0 0
|
| 38 |
+
5.1654 12.2163 44.7905 H 0 0 0 0 0
|
| 39 |
+
4.1441 9.4093 44.3134 H 0 0 0 0 0
|
| 40 |
+
6.6056 10.4906 44.8722 H 0 0 0 0 0
|
| 41 |
+
4.2427 9.5856 46.5962 H 0 0 0 0 0
|
| 42 |
+
2.6116 10.1802 46.3673 H 0 0 0 0 0
|
| 43 |
+
4.3736 13.7957 48.1144 H 0 0 0 0 0
|
| 44 |
+
7.7139 10.3055 48.6317 H 0 0 0 0 0
|
| 45 |
+
7.5988 12.4701 49.1906 H 0 0 0 0 0
|
| 46 |
+
1 2 1 0 0 0
|
| 47 |
+
1 6 1 0 0 0
|
| 48 |
+
1 9 1 0 0 0
|
| 49 |
+
2 3 1 0 0 0
|
| 50 |
+
2 7 2 0 0 0
|
| 51 |
+
3 4 1 0 0 0
|
| 52 |
+
4 5 1 0 0 0
|
| 53 |
+
4 8 2 0 0 0
|
| 54 |
+
5 6 1 0 0 0
|
| 55 |
+
9 10 1 0 0 0
|
| 56 |
+
9 14 1 0 0 0
|
| 57 |
+
10 11 1 0 0 0
|
| 58 |
+
10 12 1 0 0 0
|
| 59 |
+
12 13 1 0 0 0
|
| 60 |
+
12 15 1 0 0 0
|
| 61 |
+
13 14 1 0 0 0
|
| 62 |
+
13 16 1 0 0 0
|
| 63 |
+
16 17 1 0 0 0
|
| 64 |
+
17 18 1 0 0 0
|
| 65 |
+
18 19 2 0 0 0
|
| 66 |
+
18 20 1 0 0 0
|
| 67 |
+
18 21 1 0 0 0
|
| 68 |
+
21 22 1 0 0 0
|
| 69 |
+
22 23 1 0 0 0
|
| 70 |
+
22 24 2 0 0 0
|
| 71 |
+
22 25 1 0 0 0
|
| 72 |
+
3 26 1 0 0 0
|
| 73 |
+
5 27 1 0 0 0
|
| 74 |
+
5 28 1 0 0 0
|
| 75 |
+
6 29 1 0 0 0
|
| 76 |
+
6 30 1 0 0 0
|
| 77 |
+
9 31 1 0 0 0
|
| 78 |
+
10 32 1 0 0 0
|
| 79 |
+
11 33 1 0 0 0
|
| 80 |
+
12 34 1 0 0 0
|
| 81 |
+
13 35 1 0 0 0
|
| 82 |
+
15 36 1 0 0 0
|
| 83 |
+
16 37 1 0 0 0
|
| 84 |
+
16 38 1 0 0 0
|
| 85 |
+
20 39 1 0 0 0
|
| 86 |
+
23 40 1 0 0 0
|
| 87 |
+
25 41 1 0 0 0
|
| 88 |
+
M END
|
| 89 |
+
$$$$
|
1gx0/1gx0_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gx0/1gx0_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gzv/1gzv_ligand.mol2
ADDED
|
@@ -0,0 +1,61 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1gzv_ligand
|
| 7 |
+
23 22 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1A 45.8360 30.7640 46.6180 O.co2 1 PA5 -0.5663
|
| 14 |
+
2 C1 45.6520 31.1040 47.7770 C.2 1 PA5 0.0660
|
| 15 |
+
3 O1 45.2830 30.2860 48.5850 O.co2 1 PA5 -0.5663
|
| 16 |
+
4 C2 45.8440 32.5050 48.2360 C.3 1 PA5 0.1355
|
| 17 |
+
5 O2 46.1920 33.2270 47.0900 O.3 1 PA5 -0.3750
|
| 18 |
+
6 C3 44.4950 33.0690 48.6280 C.3 1 PA5 0.1209
|
| 19 |
+
7 O3 43.8620 33.4050 47.4050 O.3 1 PA5 -0.3848
|
| 20 |
+
8 C4 44.5980 34.3550 49.4420 C.3 1 PA5 0.1126
|
| 21 |
+
9 O4 45.4640 34.1680 50.5490 O.3 1 PA5 -0.3864
|
| 22 |
+
10 C5 43.2380 34.8270 49.9570 C.3 1 PA5 0.1069
|
| 23 |
+
11 O5 42.6810 33.8480 50.8520 O.3 1 PA5 -0.2734
|
| 24 |
+
12 P 41.1920 34.0940 51.4230 P.3 1 PA5 0.2008
|
| 25 |
+
13 O1P 40.9980 33.1050 52.5160 O.co2 1 PA5 -0.5537
|
| 26 |
+
14 O2P 41.1710 35.5070 51.9680 O.co2 1 PA5 -0.5537
|
| 27 |
+
15 O3P 40.3450 33.6960 50.2390 O.co2 1 PA5 -0.5537
|
| 28 |
+
16 H1 46.5875 32.5837 49.0428 H 1 PA5 0.0791
|
| 29 |
+
17 H2 45.4914 33.1627 46.4517 H 1 PA5 0.2125
|
| 30 |
+
18 H3 43.9175 32.3181 49.1871 H 1 PA5 0.0665
|
| 31 |
+
19 H4 44.3883 34.0471 46.9433 H 1 PA5 0.2102
|
| 32 |
+
20 H5 45.0153 35.1388 48.7927 H 1 PA5 0.0648
|
| 33 |
+
21 H6 45.1229 33.4758 51.1031 H 1 PA5 0.2100
|
| 34 |
+
22 H7 42.5565 34.9708 49.1056 H 1 PA5 0.0639
|
| 35 |
+
23 H8 43.3624 35.7799 50.4922 H 1 PA5 0.0639
|
| 36 |
+
@<TRIPOS>BOND
|
| 37 |
+
1 1 2 ar
|
| 38 |
+
2 2 3 ar
|
| 39 |
+
3 2 4 1
|
| 40 |
+
4 4 5 1
|
| 41 |
+
5 4 6 1
|
| 42 |
+
6 6 7 1
|
| 43 |
+
7 6 8 1
|
| 44 |
+
8 8 9 1
|
| 45 |
+
9 8 10 1
|
| 46 |
+
10 10 11 1
|
| 47 |
+
11 11 12 1
|
| 48 |
+
12 12 13 ar
|
| 49 |
+
13 12 14 ar
|
| 50 |
+
14 12 15 ar
|
| 51 |
+
15 4 16 1
|
| 52 |
+
16 5 17 1
|
| 53 |
+
17 6 18 1
|
| 54 |
+
18 7 19 1
|
| 55 |
+
19 8 20 1
|
| 56 |
+
20 9 21 1
|
| 57 |
+
21 10 22 1
|
| 58 |
+
22 10 23 1
|
| 59 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 60 |
+
1 PA5 1
|
| 61 |
+
|
1gzv/1gzv_ligand.sdf
ADDED
|
@@ -0,0 +1,57 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1gzv_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
26 25 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
45.8360 30.7640 46.6180 O 0 0 0 0 0
|
| 6 |
+
45.6520 31.1040 47.7770 C 0 0 0 0 0
|
| 7 |
+
45.2830 30.2860 48.5850 O 0 0 0 0 0
|
| 8 |
+
45.8440 32.5050 48.2360 C 0 0 0 0 0
|
| 9 |
+
46.1920 33.2270 47.0900 O 0 0 0 0 0
|
| 10 |
+
44.4950 33.0690 48.6280 C 0 0 0 0 0
|
| 11 |
+
43.8620 33.4050 47.4050 O 0 0 0 0 0
|
| 12 |
+
44.5980 34.3550 49.4420 C 0 0 0 0 0
|
| 13 |
+
45.4640 34.1680 50.5490 O 0 0 0 0 0
|
| 14 |
+
43.2380 34.8270 49.9570 C 0 0 0 0 0
|
| 15 |
+
42.6810 33.8480 50.8520 O 0 0 0 0 0
|
| 16 |
+
41.1920 34.0940 51.4230 P 0 0 0 0 0
|
| 17 |
+
40.9980 33.1050 52.5160 O 0 0 0 0 0
|
| 18 |
+
41.1710 35.5070 51.9680 O 0 0 0 0 0
|
| 19 |
+
40.3450 33.6960 50.2390 O 0 0 0 0 0
|
| 20 |
+
46.1248 31.5224 46.1052 H 0 0 0 0 0
|
| 21 |
+
46.5667 32.5551 49.0504 H 0 0 0 0 0
|
| 22 |
+
47.0468 32.9276 46.7718 H 0 0 0 0 0
|
| 23 |
+
43.9649 32.3366 49.2368 H 0 0 0 0 0
|
| 24 |
+
43.7786 32.6176 46.8623 H 0 0 0 0 0
|
| 25 |
+
44.9948 35.1184 48.7728 H 0 0 0 0 0
|
| 26 |
+
46.3218 33.8713 50.2363 H 0 0 0 0 0
|
| 27 |
+
42.5634 34.9637 49.1118 H 0 0 0 0 0
|
| 28 |
+
43.3651 35.7686 50.4912 H 0 0 0 0 0
|
| 29 |
+
41.2977 36.1286 51.2475 H 0 0 0 0 0
|
| 30 |
+
40.4676 34.3325 49.5309 H 0 0 0 0 0
|
| 31 |
+
1 2 1 0 0 0
|
| 32 |
+
2 3 2 0 0 0
|
| 33 |
+
2 4 1 0 0 0
|
| 34 |
+
4 5 1 0 0 0
|
| 35 |
+
4 6 1 0 0 0
|
| 36 |
+
6 7 1 0 0 0
|
| 37 |
+
6 8 1 0 0 0
|
| 38 |
+
8 9 1 0 0 0
|
| 39 |
+
8 10 1 0 0 0
|
| 40 |
+
10 11 1 0 0 0
|
| 41 |
+
11 12 1 0 0 0
|
| 42 |
+
12 13 2 0 0 0
|
| 43 |
+
12 14 1 0 0 0
|
| 44 |
+
12 15 1 0 0 0
|
| 45 |
+
1 16 1 0 0 0
|
| 46 |
+
4 17 1 0 0 0
|
| 47 |
+
5 18 1 0 0 0
|
| 48 |
+
6 19 1 0 0 0
|
| 49 |
+
7 20 1 0 0 0
|
| 50 |
+
8 21 1 0 0 0
|
| 51 |
+
9 22 1 0 0 0
|
| 52 |
+
10 23 1 0 0 0
|
| 53 |
+
10 24 1 0 0 0
|
| 54 |
+
14 25 1 0 0 0
|
| 55 |
+
15 26 1 0 0 0
|
| 56 |
+
M END
|
| 57 |
+
$$$$
|
1gzv/1gzv_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gzv/1gzv_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jeu/1jeu_ligand.mol2
ADDED
|
@@ -0,0 +1,139 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1jeu_ligand
|
| 7 |
+
62 61 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 6.9710 16.6310 15.1610 N.4 1 LYS 0.2379
|
| 14 |
+
2 CA 6.4570 17.9140 14.5770 C.3 1 LYS 0.0650
|
| 15 |
+
3 C 5.2300 18.4070 15.3260 C.2 1 LYS 0.2267
|
| 16 |
+
4 O 4.4710 17.5920 15.8650 O.2 1 LYS -0.3907
|
| 17 |
+
5 CB 6.2050 17.7380 13.0900 C.3 1 LYS 0.0080
|
| 18 |
+
6 CG 5.3260 16.5730 12.6920 C.3 1 LYS -0.0410
|
| 19 |
+
7 CD 5.1880 16.4730 11.1790 C.3 1 LYS -0.0123
|
| 20 |
+
8 CE 6.4370 15.9090 10.5280 C.3 1 LYS -0.0354
|
| 21 |
+
9 NZ 6.6940 14.5080 10.9900 N.4 1 LYS 0.2185
|
| 22 |
+
10 N 5.0250 19.7160 15.4110 N.am 1 GLU -0.2609
|
| 23 |
+
11 CA 3.9020 20.3030 16.1320 C.3 1 GLU 0.1325
|
| 24 |
+
12 C 2.5820 20.1570 15.3830 C.2 1 GLU 0.2035
|
| 25 |
+
13 O 2.5260 20.3750 14.1830 O.2 1 GLU -0.3944
|
| 26 |
+
14 CB 4.1800 21.7860 16.4140 C.3 1 GLU -0.0008
|
| 27 |
+
15 CG 5.4870 22.0530 17.1320 C.3 1 GLU 0.0044
|
| 28 |
+
16 CD 5.5070 21.7130 18.5990 C.2 1 GLU 0.0350
|
| 29 |
+
17 OE1 4.4800 21.2770 19.1650 O.co2 1 GLU -0.5690
|
| 30 |
+
18 OE2 6.5720 21.8810 19.2410 O.co2 1 GLU -0.5690
|
| 31 |
+
19 N 1.5160 19.7930 16.1120 N.am 1 LYS -0.2695
|
| 32 |
+
20 CA 0.1920 19.6270 15.5440 C.3 1 LYS 0.0944
|
| 33 |
+
21 C -0.8350 20.5300 16.2310 C.2 1 LYS 0.0601
|
| 34 |
+
22 O -1.8260 20.8750 15.5450 O.co2 1 LYS -0.5666
|
| 35 |
+
23 CB -0.3440 18.1940 15.4970 C.3 1 LYS -0.0177
|
| 36 |
+
24 CG -1.1830 18.0360 14.2050 C.3 1 LYS -0.0446
|
| 37 |
+
25 CD -2.1660 16.9100 14.2770 C.3 1 LYS -0.0125
|
| 38 |
+
26 CE -3.3420 17.1560 13.3350 C.3 1 LYS -0.0354
|
| 39 |
+
27 NZ -2.9680 16.9360 11.9100 N.4 1 LYS 0.2185
|
| 40 |
+
28 OXT -0.6330 20.8920 17.4010 O.co2 1 LYS -0.5666
|
| 41 |
+
29 H1 7.7828 16.3287 14.6456 H 1 LYS 0.2015
|
| 42 |
+
30 H2 6.2542 15.9246 15.1034 H 1 LYS 0.2015
|
| 43 |
+
31 H3 7.2214 16.7777 16.1263 H 1 LYS 0.2015
|
| 44 |
+
32 H4 7.2408 18.6769 14.6938 H 1 LYS 0.1098
|
| 45 |
+
33 H5 7.1800 17.6053 12.5983 H 1 LYS 0.0346
|
| 46 |
+
34 H6 5.7297 18.6582 12.7195 H 1 LYS 0.0346
|
| 47 |
+
35 H7 4.3281 16.7101 13.1341 H 1 LYS 0.0270
|
| 48 |
+
36 H8 5.7712 15.6421 13.0731 H 1 LYS 0.0270
|
| 49 |
+
37 H9 4.9992 17.4777 10.7729 H 1 LYS 0.0317
|
| 50 |
+
38 H10 4.3377 15.8163 10.9430 H 1 LYS 0.0317
|
| 51 |
+
39 H11 7.2981 16.5396 10.7942 H 1 LYS 0.0813
|
| 52 |
+
40 H12 6.3056 15.9097 9.4359 H 1 LYS 0.0813
|
| 53 |
+
41 H13 7.5268 14.1550 10.5452 H 1 LYS 0.1994
|
| 54 |
+
42 H14 5.9094 13.9243 10.7455 H 1 LYS 0.1994
|
| 55 |
+
43 H15 6.8188 14.5016 11.9902 H 1 LYS 0.1994
|
| 56 |
+
44 H16 5.6724 20.3292 14.9584 H 1 GLU 0.1885
|
| 57 |
+
45 H17 3.8054 19.7775 17.0935 H 1 GLU 0.0801
|
| 58 |
+
46 H18 3.3605 22.1776 17.0346 H 1 GLU 0.0330
|
| 59 |
+
47 H19 4.2001 22.3209 15.4530 H 1 GLU 0.0330
|
| 60 |
+
48 H20 5.7160 23.1240 17.0301 H 1 GLU 0.0433
|
| 61 |
+
49 H21 6.2715 21.4616 16.6372 H 1 GLU 0.0433
|
| 62 |
+
50 H22 1.6400 19.6289 17.0906 H 1 LYS 0.1875
|
| 63 |
+
51 H23 0.2699 19.9613 14.4989 H 1 LYS 0.0726
|
| 64 |
+
52 H24 -0.9755 18.0031 16.3772 H 1 LYS 0.0305
|
| 65 |
+
53 H25 0.4947 17.4824 15.4861 H 1 LYS 0.0305
|
| 66 |
+
54 H26 -0.4989 17.8501 13.3639 H 1 LYS 0.0269
|
| 67 |
+
55 H27 -1.7345 18.9714 14.0292 H 1 LYS 0.0269
|
| 68 |
+
56 H28 -2.5412 16.8241 15.3074 H 1 LYS 0.0317
|
| 69 |
+
57 H29 -1.6640 15.9741 13.9904 H 1 LYS 0.0317
|
| 70 |
+
58 H30 -3.6838 18.1944 13.4566 H 1 LYS 0.0813
|
| 71 |
+
59 H31 -4.1587 16.4679 13.5985 H 1 LYS 0.0813
|
| 72 |
+
60 H32 -3.7686 17.1079 11.3221 H 1 LYS 0.1994
|
| 73 |
+
61 H33 -2.6588 15.9846 11.7868 H 1 LYS 0.1994
|
| 74 |
+
62 H34 -2.2236 17.5667 11.6567 H 1 LYS 0.1994
|
| 75 |
+
@<TRIPOS>BOND
|
| 76 |
+
1 2 1 1
|
| 77 |
+
2 2 5 1
|
| 78 |
+
3 3 2 1
|
| 79 |
+
4 3 4 2
|
| 80 |
+
5 5 6 1
|
| 81 |
+
6 6 7 1
|
| 82 |
+
7 7 8 1
|
| 83 |
+
8 8 9 1
|
| 84 |
+
9 11 10 1
|
| 85 |
+
10 11 14 1
|
| 86 |
+
11 12 11 1
|
| 87 |
+
12 12 13 2
|
| 88 |
+
13 14 15 1
|
| 89 |
+
14 15 16 1
|
| 90 |
+
15 16 18 ar
|
| 91 |
+
16 16 17 ar
|
| 92 |
+
17 10 3 am
|
| 93 |
+
18 19 20 1
|
| 94 |
+
19 20 23 1
|
| 95 |
+
20 20 21 1
|
| 96 |
+
21 21 22 ar
|
| 97 |
+
22 21 28 ar
|
| 98 |
+
23 23 24 1
|
| 99 |
+
24 24 25 1
|
| 100 |
+
25 25 26 1
|
| 101 |
+
26 26 27 1
|
| 102 |
+
27 12 19 am
|
| 103 |
+
28 1 29 1
|
| 104 |
+
29 1 30 1
|
| 105 |
+
30 1 31 1
|
| 106 |
+
31 2 32 1
|
| 107 |
+
32 5 33 1
|
| 108 |
+
33 5 34 1
|
| 109 |
+
34 6 35 1
|
| 110 |
+
35 6 36 1
|
| 111 |
+
36 7 37 1
|
| 112 |
+
37 7 38 1
|
| 113 |
+
38 8 39 1
|
| 114 |
+
39 8 40 1
|
| 115 |
+
40 9 41 1
|
| 116 |
+
41 9 42 1
|
| 117 |
+
42 9 43 1
|
| 118 |
+
43 10 44 1
|
| 119 |
+
44 11 45 1
|
| 120 |
+
45 14 46 1
|
| 121 |
+
46 14 47 1
|
| 122 |
+
47 15 48 1
|
| 123 |
+
48 15 49 1
|
| 124 |
+
49 19 50 1
|
| 125 |
+
50 20 51 1
|
| 126 |
+
51 23 52 1
|
| 127 |
+
52 23 53 1
|
| 128 |
+
53 24 54 1
|
| 129 |
+
54 24 55 1
|
| 130 |
+
55 25 56 1
|
| 131 |
+
56 25 57 1
|
| 132 |
+
57 26 58 1
|
| 133 |
+
58 26 59 1
|
| 134 |
+
59 27 60 1
|
| 135 |
+
60 27 61 1
|
| 136 |
+
61 27 62 1
|
| 137 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 138 |
+
1 LYS 1
|
| 139 |
+
|
1jeu/1jeu_ligand.sdf
ADDED
|
@@ -0,0 +1,133 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1jeu_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
64 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.9710 16.6310 15.1610 N 0 3 0 0 0
|
| 6 |
+
6.4570 17.9140 14.5770 C 0 0 0 0 0
|
| 7 |
+
5.2300 18.4070 15.3260 C 0 0 0 0 0
|
| 8 |
+
4.4710 17.5920 15.8650 O 0 0 0 0 0
|
| 9 |
+
6.2050 17.7380 13.0900 C 0 0 0 0 0
|
| 10 |
+
5.3260 16.5730 12.6920 C 0 0 0 0 0
|
| 11 |
+
5.1880 16.4730 11.1790 C 0 0 0 0 0
|
| 12 |
+
6.4370 15.9090 10.5280 C 0 0 0 0 0
|
| 13 |
+
6.6940 14.5080 10.9900 N 0 3 0 0 0
|
| 14 |
+
5.0250 19.7160 15.4110 N 0 0 0 0 0
|
| 15 |
+
3.9020 20.3030 16.1320 C 0 0 0 0 0
|
| 16 |
+
2.5820 20.1570 15.3830 C 0 0 0 0 0
|
| 17 |
+
2.5260 20.3750 14.1830 O 0 0 0 0 0
|
| 18 |
+
4.1800 21.7860 16.4140 C 0 0 0 0 0
|
| 19 |
+
5.4870 22.0530 17.1320 C 0 0 0 0 0
|
| 20 |
+
5.5070 21.7130 18.5990 C 0 0 0 0 0
|
| 21 |
+
4.4800 21.2770 19.1650 O 0 0 0 0 0
|
| 22 |
+
6.5720 21.8810 19.2410 O 0 0 0 0 0
|
| 23 |
+
1.5160 19.7930 16.1120 N 0 0 0 0 0
|
| 24 |
+
0.1920 19.6270 15.5440 C 0 0 0 0 0
|
| 25 |
+
-0.8350 20.5300 16.2310 C 0 0 0 0 0
|
| 26 |
+
-1.8260 20.8750 15.5450 O 0 0 0 0 0
|
| 27 |
+
-0.3440 18.1940 15.4970 C 0 0 0 0 0
|
| 28 |
+
-1.1830 18.0360 14.2050 C 0 0 0 0 0
|
| 29 |
+
-2.1660 16.9100 14.2770 C 0 0 0 0 0
|
| 30 |
+
-3.3420 17.1560 13.3350 C 0 0 0 0 0
|
| 31 |
+
-2.9680 16.9360 11.9100 N 0 3 0 0 0
|
| 32 |
+
-0.6330 20.8920 17.4010 O 0 0 0 0 0
|
| 33 |
+
7.7924 16.3261 14.6387 H 0 0 0 0 0
|
| 34 |
+
7.2240 16.7807 16.1377 H 0 0 0 0 0
|
| 35 |
+
6.2449 15.9171 15.1022 H 0 0 0 0 0
|
| 36 |
+
7.2138 18.6897 14.6937 H 0 0 0 0 0
|
| 37 |
+
7.1789 17.5518 12.6372 H 0 0 0 0 0
|
| 38 |
+
5.6836 18.6373 12.7621 H 0 0 0 0 0
|
| 39 |
+
4.3354 16.7244 13.1208 H 0 0 0 0 0
|
| 40 |
+
5.7820 15.6538 13.0596 H 0 0 0 0 0
|
| 41 |
+
5.0229 17.4761 10.7856 H 0 0 0 0 0
|
| 42 |
+
4.3570 15.8036 10.9569 H 0 0 0 0 0
|
| 43 |
+
7.2881 16.5311 10.8048 H 0 0 0 0 0
|
| 44 |
+
6.2961 15.9015 9.4472 H 0 0 0 0 0
|
| 45 |
+
7.5369 14.1519 10.5393 H 0 0 0 0 0
|
| 46 |
+
6.8201 14.5028 12.0022 H 0 0 0 0 0
|
| 47 |
+
5.8995 13.9184 10.7421 H 0 0 0 0 0
|
| 48 |
+
5.6854 20.3415 14.9494 H 0 0 0 0 0
|
| 49 |
+
3.8019 19.7562 17.0696 H 0 0 0 0 0
|
| 50 |
+
3.3802 22.1434 17.0627 H 0 0 0 0 0
|
| 51 |
+
4.2368 22.2896 15.4490 H 0 0 0 0 0
|
| 52 |
+
5.6646 23.1261 17.0612 H 0 0 0 0 0
|
| 53 |
+
6.2353 21.4181 16.6576 H 0 0 0 0 0
|
| 54 |
+
7.2500 22.2188 18.6512 H 0 0 0 0 0
|
| 55 |
+
1.6425 19.6256 17.1102 H 0 0 0 0 0
|
| 56 |
+
0.3310 19.9243 14.5046 H 0 0 0 0 0
|
| 57 |
+
-1.7675 20.4727 14.6753 H 0 0 0 0 0
|
| 58 |
+
-0.9618 17.9952 16.3727 H 0 0 0 0 0
|
| 59 |
+
0.4827 17.4836 15.4972 H 0 0 0 0 0
|
| 60 |
+
-0.4946 17.8227 13.3872 H 0 0 0 0 0
|
| 61 |
+
-1.7459 18.9582 14.0609 H 0 0 0 0 0
|
| 62 |
+
-2.5423 16.8367 15.2973 H 0 0 0 0 0
|
| 63 |
+
-1.6661 15.9875 13.9816 H 0 0 0 0 0
|
| 64 |
+
-3.6599 18.1924 13.4487 H 0 0 0 0 0
|
| 65 |
+
-4.1374 16.4562 13.5915 H 0 0 0 0 0
|
| 66 |
+
-3.7788 17.1102 11.3161 H 0 0 0 0 0
|
| 67 |
+
-2.2147 17.5747 11.6549 H 0 0 0 0 0
|
| 68 |
+
-2.6553 15.9730 11.7866 H 0 0 0 0 0
|
| 69 |
+
2 1 1 0 0 0
|
| 70 |
+
2 5 1 0 0 0
|
| 71 |
+
3 2 1 0 0 0
|
| 72 |
+
3 4 2 0 0 0
|
| 73 |
+
5 6 1 0 0 0
|
| 74 |
+
6 7 1 0 0 0
|
| 75 |
+
7 8 1 0 0 0
|
| 76 |
+
8 9 1 0 0 0
|
| 77 |
+
11 10 1 0 0 0
|
| 78 |
+
11 14 1 0 0 0
|
| 79 |
+
12 11 1 0 0 0
|
| 80 |
+
12 13 2 0 0 0
|
| 81 |
+
14 15 1 0 0 0
|
| 82 |
+
15 16 1 0 0 0
|
| 83 |
+
16 18 1 0 0 0
|
| 84 |
+
16 17 2 0 0 0
|
| 85 |
+
10 3 1 0 0 0
|
| 86 |
+
19 20 1 0 0 0
|
| 87 |
+
20 23 1 0 0 0
|
| 88 |
+
20 21 1 0 0 0
|
| 89 |
+
21 22 1 0 0 0
|
| 90 |
+
21 28 2 0 0 0
|
| 91 |
+
23 24 1 0 0 0
|
| 92 |
+
24 25 1 0 0 0
|
| 93 |
+
25 26 1 0 0 0
|
| 94 |
+
26 27 1 0 0 0
|
| 95 |
+
12 19 1 0 0 0
|
| 96 |
+
1 29 1 0 0 0
|
| 97 |
+
1 30 1 0 0 0
|
| 98 |
+
1 31 1 0 0 0
|
| 99 |
+
2 32 1 0 0 0
|
| 100 |
+
5 33 1 0 0 0
|
| 101 |
+
5 34 1 0 0 0
|
| 102 |
+
6 35 1 0 0 0
|
| 103 |
+
6 36 1 0 0 0
|
| 104 |
+
7 37 1 0 0 0
|
| 105 |
+
7 38 1 0 0 0
|
| 106 |
+
8 39 1 0 0 0
|
| 107 |
+
8 40 1 0 0 0
|
| 108 |
+
9 41 1 0 0 0
|
| 109 |
+
9 42 1 0 0 0
|
| 110 |
+
9 43 1 0 0 0
|
| 111 |
+
10 44 1 0 0 0
|
| 112 |
+
11 45 1 0 0 0
|
| 113 |
+
14 46 1 0 0 0
|
| 114 |
+
14 47 1 0 0 0
|
| 115 |
+
15 48 1 0 0 0
|
| 116 |
+
15 49 1 0 0 0
|
| 117 |
+
18 50 1 0 0 0
|
| 118 |
+
19 51 1 0 0 0
|
| 119 |
+
20 52 1 0 0 0
|
| 120 |
+
22 53 1 0 0 0
|
| 121 |
+
23 54 1 0 0 0
|
| 122 |
+
23 55 1 0 0 0
|
| 123 |
+
24 56 1 0 0 0
|
| 124 |
+
24 57 1 0 0 0
|
| 125 |
+
25 58 1 0 0 0
|
| 126 |
+
25 59 1 0 0 0
|
| 127 |
+
26 60 1 0 0 0
|
| 128 |
+
26 61 1 0 0 0
|
| 129 |
+
27 62 1 0 0 0
|
| 130 |
+
27 63 1 0 0 0
|
| 131 |
+
27 64 1 0 0 0
|
| 132 |
+
M END
|
| 133 |
+
$$$$
|
1jeu/1jeu_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jeu/1jeu_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1lah/1lah_ligand.mol2
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1lah_ligand
|
| 7 |
+
22 21 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 31.6610 30.0560 67.9460 N.4 1 ORN 0.2327
|
| 14 |
+
2 CA 31.8960 28.7210 67.5140 C.3 1 ORN 0.0285
|
| 15 |
+
3 C 31.2990 27.9130 68.6750 C.2 1 ORN 0.0844
|
| 16 |
+
4 O 30.9390 28.4620 69.7170 O.co2 1 ORN -0.5643
|
| 17 |
+
5 CB 33.4100 28.4100 67.3660 C.3 1 ORN 0.0072
|
| 18 |
+
6 CG 34.3690 28.8510 68.5040 C.3 1 ORN -0.0060
|
| 19 |
+
7 CD 35.5940 27.9370 68.5380 C.3 1 ORN -0.0351
|
| 20 |
+
8 NE 36.5720 28.3860 69.5370 N.4 1 ORN 0.2185
|
| 21 |
+
9 OXT 31.1990 26.7110 68.5430 O.co2 1 ORN -0.5643
|
| 22 |
+
10 H1 32.0147 30.6997 67.2556 H 1 ORN 0.2010
|
| 23 |
+
11 H2 32.1312 30.2129 68.8237 H 1 ORN 0.2010
|
| 24 |
+
12 H3 30.6706 30.2014 68.0647 H 1 ORN 0.2010
|
| 25 |
+
13 H4 31.3813 28.5114 66.5647 H 1 ORN 0.1024
|
| 26 |
+
14 H5 33.7539 28.8997 66.4430 H 1 ORN 0.0340
|
| 27 |
+
15 H6 33.5093 27.3195 67.2615 H 1 ORN 0.0340
|
| 28 |
+
16 H7 33.8426 28.7908 69.4680 H 1 ORN 0.0320
|
| 29 |
+
17 H8 34.6924 29.8873 68.3269 H 1 ORN 0.0320
|
| 30 |
+
18 H9 36.0694 27.9392 67.5461 H 1 ORN 0.0813
|
| 31 |
+
19 H10 35.2712 26.9155 68.7877 H 1 ORN 0.0813
|
| 32 |
+
20 H11 37.3651 27.7639 69.5340 H 1 ORN 0.1994
|
| 33 |
+
21 H12 36.1454 28.3821 70.4503 H 1 ORN 0.1994
|
| 34 |
+
22 H13 36.8769 29.3202 69.3125 H 1 ORN 0.1994
|
| 35 |
+
@<TRIPOS>BOND
|
| 36 |
+
1 2 5 1
|
| 37 |
+
2 2 3 1
|
| 38 |
+
3 2 1 1
|
| 39 |
+
4 3 9 ar
|
| 40 |
+
5 3 4 ar
|
| 41 |
+
6 5 6 1
|
| 42 |
+
7 6 7 1
|
| 43 |
+
8 7 8 1
|
| 44 |
+
9 1 10 1
|
| 45 |
+
10 1 11 1
|
| 46 |
+
11 1 12 1
|
| 47 |
+
12 2 13 1
|
| 48 |
+
13 5 14 1
|
| 49 |
+
14 5 15 1
|
| 50 |
+
15 6 16 1
|
| 51 |
+
16 6 17 1
|
| 52 |
+
17 7 18 1
|
| 53 |
+
18 7 19 1
|
| 54 |
+
19 8 20 1
|
| 55 |
+
20 8 21 1
|
| 56 |
+
21 8 22 1
|
| 57 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 58 |
+
1 ORN 1
|
| 59 |
+
|
1lah/1lah_ligand.sdf
ADDED
|
@@ -0,0 +1,51 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1lah_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
23 22 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
31.6610 30.0560 67.9460 N 0 3 0 0 0
|
| 6 |
+
31.8960 28.7210 67.5140 C 0 0 0 0 0
|
| 7 |
+
31.2990 27.9130 68.6750 C 0 0 0 0 0
|
| 8 |
+
30.9390 28.4620 69.7170 O 0 0 0 0 0
|
| 9 |
+
33.4100 28.4100 67.3660 C 0 0 0 0 0
|
| 10 |
+
34.3690 28.8510 68.5040 C 0 0 0 0 0
|
| 11 |
+
35.5940 27.9370 68.5380 C 0 0 0 0 0
|
| 12 |
+
36.5720 28.3860 69.5370 N 0 3 0 0 0
|
| 13 |
+
31.1990 26.7110 68.5430 O 0 0 0 0 0
|
| 14 |
+
32.0193 30.7064 67.2467 H 0 0 0 0 0
|
| 15 |
+
30.6586 30.2019 68.0658 H 0 0 0 0 0
|
| 16 |
+
32.1372 30.2135 68.8342 H 0 0 0 0 0
|
| 17 |
+
31.4685 28.5060 66.5347 H 0 0 0 0 0
|
| 18 |
+
31.0893 29.4076 69.6476 H 0 0 0 0 0
|
| 19 |
+
33.7322 28.9696 66.4879 H 0 0 0 0 0
|
| 20 |
+
33.4772 27.3224 67.3411 H 0 0 0 0 0
|
| 21 |
+
33.8467 28.7867 69.4585 H 0 0 0 0 0
|
| 22 |
+
34.6914 29.8766 68.3244 H 0 0 0 0 0
|
| 23 |
+
36.0680 27.9579 67.5567 H 0 0 0 0 0
|
| 24 |
+
35.2674 26.9311 68.8020 H 0 0 0 0 0
|
| 25 |
+
37.3740 27.7558 69.5331 H 0 0 0 0 0
|
| 26 |
+
36.8797 29.3313 69.3088 H 0 0 0 0 0
|
| 27 |
+
36.1392 28.3817 70.4606 H 0 0 0 0 0
|
| 28 |
+
2 5 1 0 0 0
|
| 29 |
+
2 3 1 0 0 0
|
| 30 |
+
2 1 1 0 0 0
|
| 31 |
+
3 9 2 0 0 0
|
| 32 |
+
3 4 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 |
+
1 10 1 0 0 0
|
| 37 |
+
1 11 1 0 0 0
|
| 38 |
+
1 12 1 0 0 0
|
| 39 |
+
2 13 1 0 0 0
|
| 40 |
+
4 14 1 0 0 0
|
| 41 |
+
5 15 1 0 0 0
|
| 42 |
+
5 16 1 0 0 0
|
| 43 |
+
6 17 1 0 0 0
|
| 44 |
+
6 18 1 0 0 0
|
| 45 |
+
7 19 1 0 0 0
|
| 46 |
+
7 20 1 0 0 0
|
| 47 |
+
8 21 1 0 0 0
|
| 48 |
+
8 22 1 0 0 0
|
| 49 |
+
8 23 1 0 0 0
|
| 50 |
+
M END
|
| 51 |
+
$$$$
|
1lah/1lah_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1lah/1lah_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1oiy/1oiy_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1oiy/1oiy_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1syi/1syi_ligand.mol2
ADDED
|
@@ -0,0 +1,77 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1syi_ligand
|
| 7 |
+
30 31 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 20.8260 14.5010 57.5680 C.3 1 CPW 0.1169
|
| 14 |
+
2 N1 20.8810 13.0440 57.5190 N.am 1 CPW -0.1859
|
| 15 |
+
3 C2 22.2080 12.3740 57.4970 C.2 1 CPW 0.3247
|
| 16 |
+
4 N2 22.2400 11.0200 57.4930 N.am 1 CPW -0.1893
|
| 17 |
+
5 C3 19.7250 12.2500 57.6040 C.2 1 CPW 0.0683
|
| 18 |
+
6 O1 23.2100 13.1160 57.4860 O.2 1 CPW -0.3844
|
| 19 |
+
7 C4 19.7900 10.8900 57.6220 C.2 1 CPW 0.0179
|
| 20 |
+
8 C5 21.1160 10.2230 57.5340 C.2 1 CPW 0.1793
|
| 21 |
+
9 O2 21.1840 8.9800 57.4860 O.2 1 CPW -0.4179
|
| 22 |
+
10 C6 18.2910 12.7570 57.6120 C.3 1 CPW 0.0101
|
| 23 |
+
11 C7 17.4400 11.4640 57.6990 C.3 1 CPW -0.0380
|
| 24 |
+
12 C8 18.4250 10.2590 57.6340 C.3 1 CPW -0.0372
|
| 25 |
+
13 C9 21.1450 15.0390 58.9950 C.3 1 CPW 0.0556
|
| 26 |
+
14 C10 21.5240 16.5440 58.8350 C.2 1 CPW 0.0871
|
| 27 |
+
15 O3 22.4710 16.8500 58.0640 O.co2 1 CPW -0.5642
|
| 28 |
+
16 O4 20.8510 17.3600 59.5430 O.co2 1 CPW -0.5642
|
| 29 |
+
17 N3 20.0300 14.7180 59.9580 N.4 1 CPW 0.2346
|
| 30 |
+
18 H1 19.8167 14.8301 57.2798 H 1 CPW 0.0680
|
| 31 |
+
19 H2 21.5614 14.9101 56.8596 H 1 CPW 0.0680
|
| 32 |
+
20 H3 23.1330 10.5713 57.4582 H 1 CPW 0.2251
|
| 33 |
+
21 H4 18.0667 13.3119 56.6891 H 1 CPW 0.0486
|
| 34 |
+
22 H5 18.1095 13.4045 58.4825 H 1 CPW 0.0486
|
| 35 |
+
23 H6 16.7344 11.4198 56.8563 H 1 CPW 0.0301
|
| 36 |
+
24 H7 16.8815 11.4434 58.6464 H 1 CPW 0.0301
|
| 37 |
+
25 H8 18.3042 9.6100 58.5139 H 1 CPW 0.0299
|
| 38 |
+
26 H9 18.2602 9.6709 56.7191 H 1 CPW 0.0299
|
| 39 |
+
27 H10 22.0379 14.5172 59.3699 H 1 CPW 0.1051
|
| 40 |
+
28 H11 20.2613 15.0763 60.8713 H 1 CPW 0.2011
|
| 41 |
+
29 H12 19.9082 13.7187 60.0101 H 1 CPW 0.2011
|
| 42 |
+
30 H13 19.1751 15.1444 59.6365 H 1 CPW 0.2011
|
| 43 |
+
@<TRIPOS>BOND
|
| 44 |
+
1 1 2 1
|
| 45 |
+
2 1 13 1
|
| 46 |
+
3 2 3 am
|
| 47 |
+
4 2 5 1
|
| 48 |
+
5 3 4 am
|
| 49 |
+
6 3 6 2
|
| 50 |
+
7 4 8 am
|
| 51 |
+
8 5 7 2
|
| 52 |
+
9 5 10 1
|
| 53 |
+
10 7 8 1
|
| 54 |
+
11 7 12 1
|
| 55 |
+
12 8 9 2
|
| 56 |
+
13 10 11 1
|
| 57 |
+
14 11 12 1
|
| 58 |
+
15 13 14 1
|
| 59 |
+
16 13 17 1
|
| 60 |
+
17 14 15 ar
|
| 61 |
+
18 14 16 ar
|
| 62 |
+
19 1 18 1
|
| 63 |
+
20 1 19 1
|
| 64 |
+
21 4 20 1
|
| 65 |
+
22 10 21 1
|
| 66 |
+
23 10 22 1
|
| 67 |
+
24 11 23 1
|
| 68 |
+
25 11 24 1
|
| 69 |
+
26 12 25 1
|
| 70 |
+
27 12 26 1
|
| 71 |
+
28 13 27 1
|
| 72 |
+
29 17 28 1
|
| 73 |
+
30 17 29 1
|
| 74 |
+
31 17 30 1
|
| 75 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 76 |
+
1 CPW 1
|
| 77 |
+
|
1syi/1syi_ligand.sdf
ADDED
|
@@ -0,0 +1,69 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1syi_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
31 32 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
20.8260 14.5010 57.5680 C 0 0 0 0 0
|
| 6 |
+
20.8810 13.0440 57.5190 N 0 0 0 0 0
|
| 7 |
+
22.2080 12.3740 57.4970 C 0 0 0 0 0
|
| 8 |
+
22.2400 11.0200 57.4930 N 0 0 0 0 0
|
| 9 |
+
19.7250 12.2500 57.6040 C 0 0 0 0 0
|
| 10 |
+
23.2100 13.1160 57.4860 O 0 0 0 0 0
|
| 11 |
+
19.7900 10.8900 57.6220 C 0 0 0 0 0
|
| 12 |
+
21.1160 10.2230 57.5340 C 0 0 0 0 0
|
| 13 |
+
21.1840 8.9800 57.4860 O 0 0 0 0 0
|
| 14 |
+
18.2910 12.7570 57.6120 C 0 0 0 0 0
|
| 15 |
+
17.4400 11.4640 57.6990 C 0 0 0 0 0
|
| 16 |
+
18.4250 10.2590 57.6340 C 0 0 0 0 0
|
| 17 |
+
21.1450 15.0390 58.9950 C 0 0 0 0 0
|
| 18 |
+
21.5240 16.5440 58.8350 C 0 0 0 0 0
|
| 19 |
+
22.4710 16.8500 58.0640 O 0 0 0 0 0
|
| 20 |
+
20.8510 17.3600 59.5430 O 0 0 0 0 0
|
| 21 |
+
20.0300 14.7180 59.9580 N 0 3 0 0 0
|
| 22 |
+
19.8183 14.8170 57.2980 H 0 0 0 0 0
|
| 23 |
+
21.5694 14.8973 56.8763 H 0 0 0 0 0
|
| 24 |
+
23.1509 10.5623 57.4575 H 0 0 0 0 0
|
| 25 |
+
18.0559 13.3490 56.7275 H 0 0 0 0 0
|
| 26 |
+
18.0967 13.4374 58.4411 H 0 0 0 0 0
|
| 27 |
+
16.7244 11.4195 56.8780 H 0 0 0 0 0
|
| 28 |
+
16.8681 11.4426 58.6266 H 0 0 0 0 0
|
| 29 |
+
18.2960 9.5795 58.4765 H 0 0 0 0 0
|
| 30 |
+
18.2539 9.6379 56.7547 H 0 0 0 0 0
|
| 31 |
+
21.9990 14.5441 59.4575 H 0 0 0 0 0
|
| 32 |
+
20.1875 16.8775 60.0416 H 0 0 0 0 0
|
| 33 |
+
19.8767 13.7097 59.9749 H 0 0 0 0 0
|
| 34 |
+
20.2854 15.0399 60.8916 H 0 0 0 0 0
|
| 35 |
+
19.1763 15.1880 59.6567 H 0 0 0 0 0
|
| 36 |
+
1 2 1 0 0 0
|
| 37 |
+
1 13 1 0 0 0
|
| 38 |
+
2 3 1 0 0 0
|
| 39 |
+
2 5 1 0 0 0
|
| 40 |
+
3 4 1 0 0 0
|
| 41 |
+
3 6 2 0 0 0
|
| 42 |
+
4 8 1 0 0 0
|
| 43 |
+
5 7 2 0 0 0
|
| 44 |
+
5 10 1 0 0 0
|
| 45 |
+
7 8 1 0 0 0
|
| 46 |
+
7 12 1 0 0 0
|
| 47 |
+
8 9 2 0 0 0
|
| 48 |
+
10 11 1 0 0 0
|
| 49 |
+
11 12 1 0 0 0
|
| 50 |
+
13 14 1 0 0 0
|
| 51 |
+
13 17 1 0 0 0
|
| 52 |
+
14 15 2 0 0 0
|
| 53 |
+
14 16 1 0 0 0
|
| 54 |
+
1 18 1 0 0 0
|
| 55 |
+
1 19 1 0 0 0
|
| 56 |
+
4 20 1 0 0 0
|
| 57 |
+
10 21 1 0 0 0
|
| 58 |
+
10 22 1 0 0 0
|
| 59 |
+
11 23 1 0 0 0
|
| 60 |
+
11 24 1 0 0 0
|
| 61 |
+
12 25 1 0 0 0
|
| 62 |
+
12 26 1 0 0 0
|
| 63 |
+
13 27 1 0 0 0
|
| 64 |
+
16 28 1 0 0 0
|
| 65 |
+
17 29 1 0 0 0
|
| 66 |
+
17 30 1 0 0 0
|
| 67 |
+
17 31 1 0 0 0
|
| 68 |
+
M END
|
| 69 |
+
$$$$
|
1syi/1syi_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1syi/1syi_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1w8m/1w8m_ligand.mol2
ADDED
|
@@ -0,0 +1,72 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1w8m_ligand
|
| 7 |
+
28 28 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C3 5.9000 58.8910 51.3070 C.3 1 E1P 0.0348
|
| 14 |
+
2 C2 6.6180 58.1530 50.1670 C.3 1 E1P -0.0323
|
| 15 |
+
3 C1 5.8080 56.9570 49.6620 C.3 1 E1P -0.0494
|
| 16 |
+
4 C5 5.4160 55.9920 50.7780 C.3 1 E1P -0.0323
|
| 17 |
+
5 C4 4.7370 56.7190 51.9240 C.3 1 E1P 0.0348
|
| 18 |
+
6 N1 5.5710 57.8750 52.3330 N.am 1 E1P -0.2604
|
| 19 |
+
7 C6 6.0070 57.9710 53.5800 C.2 1 E1P 0.2998
|
| 20 |
+
8 O2 6.7210 58.8830 54.0070 O.2 1 E1P -0.3564
|
| 21 |
+
9 C7 5.6060 56.8390 54.5000 C.2 1 E1P 0.3446
|
| 22 |
+
10 O3 6.3060 55.8410 54.5470 O.2 1 E1P -0.3290
|
| 23 |
+
11 O4 4.4840 57.0390 55.2400 O.3 1 E1P -0.2670
|
| 24 |
+
12 C8 4.1710 56.0540 56.2450 C.3 1 E1P 0.0743
|
| 25 |
+
13 C9 2.7710 56.2860 56.8140 C.3 1 E1P -0.0371
|
| 26 |
+
14 H1 4.9797 59.3628 50.9324 H 1 E1P 0.0524
|
| 27 |
+
15 H2 6.5592 59.6610 51.7342 H 1 E1P 0.0524
|
| 28 |
+
16 H3 7.5913 57.7942 50.5331 H 1 E1P 0.0285
|
| 29 |
+
17 H4 6.7753 58.8533 49.3335 H 1 E1P 0.0285
|
| 30 |
+
18 H5 6.4118 56.4113 48.9220 H 1 E1P 0.0267
|
| 31 |
+
19 H6 4.8911 57.3310 49.1831 H 1 E1P 0.0267
|
| 32 |
+
20 H7 6.3215 55.4947 51.1559 H 1 E1P 0.0285
|
| 33 |
+
21 H8 4.7252 55.2378 50.3731 H 1 E1P 0.0285
|
| 34 |
+
22 H9 4.6174 56.0327 52.7753 H 1 E1P 0.0524
|
| 35 |
+
23 H10 3.7486 57.0757 51.5988 H 1 E1P 0.0524
|
| 36 |
+
24 H11 4.9073 56.1228 57.0593 H 1 E1P 0.0610
|
| 37 |
+
25 H12 4.2156 55.0517 55.7941 H 1 E1P 0.0610
|
| 38 |
+
26 H13 2.5546 55.5241 57.5773 H 1 E1P 0.0255
|
| 39 |
+
27 H14 2.0297 56.2148 56.0044 H 1 E1P 0.0255
|
| 40 |
+
28 H15 2.7214 57.2859 57.2697 H 1 E1P 0.0255
|
| 41 |
+
@<TRIPOS>BOND
|
| 42 |
+
1 1 2 1
|
| 43 |
+
2 1 6 1
|
| 44 |
+
3 2 3 1
|
| 45 |
+
4 3 4 1
|
| 46 |
+
5 4 5 1
|
| 47 |
+
6 5 6 1
|
| 48 |
+
7 6 7 am
|
| 49 |
+
8 7 8 2
|
| 50 |
+
9 7 9 1
|
| 51 |
+
10 9 10 2
|
| 52 |
+
11 9 11 1
|
| 53 |
+
12 11 12 1
|
| 54 |
+
13 12 13 1
|
| 55 |
+
14 1 14 1
|
| 56 |
+
15 1 15 1
|
| 57 |
+
16 2 16 1
|
| 58 |
+
17 2 17 1
|
| 59 |
+
18 3 18 1
|
| 60 |
+
19 3 19 1
|
| 61 |
+
20 4 20 1
|
| 62 |
+
21 4 21 1
|
| 63 |
+
22 5 22 1
|
| 64 |
+
23 5 23 1
|
| 65 |
+
24 12 24 1
|
| 66 |
+
25 12 25 1
|
| 67 |
+
26 13 26 1
|
| 68 |
+
27 13 27 1
|
| 69 |
+
28 13 28 1
|
| 70 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 71 |
+
1 E1P 1
|
| 72 |
+
|
1w8m/1w8m_ligand.sdf
ADDED
|
@@ -0,0 +1,62 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1w8m_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
28 28 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.9000 58.8910 51.3070 C 0 0 0 0 0
|
| 6 |
+
6.6180 58.1530 50.1670 C 0 0 0 0 0
|
| 7 |
+
5.8080 56.9570 49.6620 C 0 0 0 0 0
|
| 8 |
+
5.4160 55.9920 50.7780 C 0 0 0 0 0
|
| 9 |
+
4.7370 56.7190 51.9240 C 0 0 0 0 0
|
| 10 |
+
5.5710 57.8750 52.3330 N 0 0 0 0 0
|
| 11 |
+
6.0070 57.9710 53.5800 C 0 0 0 0 0
|
| 12 |
+
6.7210 58.8830 54.0070 O 0 0 0 0 0
|
| 13 |
+
5.6060 56.8390 54.5000 C 0 0 0 0 0
|
| 14 |
+
6.3060 55.8410 54.5470 O 0 0 0 0 0
|
| 15 |
+
4.4840 57.0390 55.2400 O 0 0 0 0 0
|
| 16 |
+
4.1710 56.0540 56.2450 C 0 0 0 0 0
|
| 17 |
+
2.7710 56.2860 56.8140 C 0 0 0 0 0
|
| 18 |
+
4.9971 59.3815 50.9434 H 0 0 0 0 0
|
| 19 |
+
6.5356 59.6720 51.7244 H 0 0 0 0 0
|
| 20 |
+
7.5715 57.7846 50.5455 H 0 0 0 0 0
|
| 21 |
+
6.7510 58.8496 49.3393 H 0 0 0 0 0
|
| 22 |
+
6.4284 56.4105 48.9517 H 0 0 0 0 0
|
| 23 |
+
4.8905 57.3406 49.2157 H 0 0 0 0 0
|
| 24 |
+
6.3198 55.5151 51.1572 H 0 0 0 0 0
|
| 25 |
+
4.7200 55.2577 50.3726 H 0 0 0 0 0
|
| 26 |
+
4.6166 56.0391 52.7674 H 0 0 0 0 0
|
| 27 |
+
3.7567 57.0714 51.6031 H 0 0 0 0 0
|
| 28 |
+
4.8972 56.1338 57.0540 H 0 0 0 0 0
|
| 29 |
+
4.2063 55.0640 55.7903 H 0 0 0 0 0
|
| 30 |
+
2.7232 57.2771 57.2652 H 0 0 0 0 0
|
| 31 |
+
2.0375 56.2152 56.0109 H 0 0 0 0 0
|
| 32 |
+
2.5577 55.5305 57.5702 H 0 0 0 0 0
|
| 33 |
+
1 2 1 0 0 0
|
| 34 |
+
1 6 1 0 0 0
|
| 35 |
+
2 3 1 0 0 0
|
| 36 |
+
3 4 1 0 0 0
|
| 37 |
+
4 5 1 0 0 0
|
| 38 |
+
5 6 1 0 0 0
|
| 39 |
+
6 7 1 0 0 0
|
| 40 |
+
7 8 2 0 0 0
|
| 41 |
+
7 9 1 0 0 0
|
| 42 |
+
9 10 2 0 0 0
|
| 43 |
+
9 11 1 0 0 0
|
| 44 |
+
11 12 1 0 0 0
|
| 45 |
+
12 13 1 0 0 0
|
| 46 |
+
1 14 1 0 0 0
|
| 47 |
+
1 15 1 0 0 0
|
| 48 |
+
2 16 1 0 0 0
|
| 49 |
+
2 17 1 0 0 0
|
| 50 |
+
3 18 1 0 0 0
|
| 51 |
+
3 19 1 0 0 0
|
| 52 |
+
4 20 1 0 0 0
|
| 53 |
+
4 21 1 0 0 0
|
| 54 |
+
5 22 1 0 0 0
|
| 55 |
+
5 23 1 0 0 0
|
| 56 |
+
12 24 1 0 0 0
|
| 57 |
+
12 25 1 0 0 0
|
| 58 |
+
13 26 1 0 0 0
|
| 59 |
+
13 27 1 0 0 0
|
| 60 |
+
13 28 1 0 0 0
|
| 61 |
+
M END
|
| 62 |
+
$$$$
|
1w8m/1w8m_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1w8m/1w8m_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xbb/1xbb_ligand.mol2
ADDED
|
@@ -0,0 +1,160 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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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|
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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 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1xbb_ligand
|
| 7 |
+
70 74 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 3.9380 3.4650 11.7780 C.ar 1 STI -0.0301
|
| 14 |
+
2 C6 3.6290 2.3700 12.6010 C.ar 1 STI -0.0291
|
| 15 |
+
3 C5 4.6170 1.8690 13.4470 C.ar 1 STI 0.0316
|
| 16 |
+
4 C4 5.8700 2.4920 13.4700 C.ar 1 STI 0.0248
|
| 17 |
+
5 N3 6.1530 3.5280 12.6580 N.ar 1 STI -0.2920
|
| 18 |
+
6 C2 5.2200 4.0130 11.8200 C.ar 1 STI 0.0142
|
| 19 |
+
7 C7 4.3560 0.7770 14.2950 C.ar 1 STI 0.0621
|
| 20 |
+
8 C12 5.3540 0.2660 15.1580 C.ar 1 STI -0.0153
|
| 21 |
+
9 C11 5.0000 -0.7930 15.9910 C.ar 1 STI 0.0146
|
| 22 |
+
10 N10 3.7150 -1.2770 15.9520 N.ar 1 STI -0.2516
|
| 23 |
+
11 C9 2.7860 -0.8100 15.0840 C.ar 1 STI 0.2094
|
| 24 |
+
12 N8 3.0970 0.2260 14.2690 N.ar 1 STI -0.2455
|
| 25 |
+
13 N13 1.5510 -1.3980 15.1430 N.pl3 1 STI -0.2475
|
| 26 |
+
14 C14 0.4250 -1.0900 14.4150 C.ar 1 STI 0.0547
|
| 27 |
+
15 C19 -0.6890 -1.8950 14.6570 C.ar 1 STI -0.0359
|
| 28 |
+
16 C18 -1.8910 -1.6720 13.9850 C.ar 1 STI -0.0821
|
| 29 |
+
17 C17 -1.9570 -0.6360 13.0540 C.ar 1 STI -0.0588
|
| 30 |
+
18 C16 -0.8630 0.1810 12.7910 C.ar 1 STI 0.0494
|
| 31 |
+
19 C15 0.3500 -0.0450 13.4700 C.ar 1 STI -0.0244
|
| 32 |
+
20 N21 -1.1130 1.1520 11.8590 N.am 1 STI -0.2404
|
| 33 |
+
21 C22 -0.2990 2.0520 11.3120 C.2 1 STI 0.2255
|
| 34 |
+
22 C23 -0.8540 3.2160 10.5210 C.ar 1 STI 0.0485
|
| 35 |
+
23 C25 -0.1590 3.6410 9.3840 C.ar 1 STI -0.0479
|
| 36 |
+
24 C26 -0.6230 4.7160 8.6260 C.ar 1 STI -0.0494
|
| 37 |
+
25 C27 -1.7950 5.3740 9.0020 C.ar 1 STI 0.0061
|
| 38 |
+
26 C28 -2.4920 4.9560 10.1450 C.ar 1 STI -0.0494
|
| 39 |
+
27 C29 -2.0220 3.8790 10.9050 C.ar 1 STI -0.0479
|
| 40 |
+
28 C46 -2.2480 6.5420 8.1440 C.3 1 STI 0.0045
|
| 41 |
+
29 N48 -3.6840 6.7940 8.1130 N.4 1 STI 0.2553
|
| 42 |
+
30 C53 -4.2520 7.7800 9.0360 C.3 1 STI 0.0110
|
| 43 |
+
31 C52 -5.4660 7.1450 9.7170 C.3 1 STI 0.0092
|
| 44 |
+
32 N51 -6.2730 6.6010 8.6310 N.4 1 STI 0.2405
|
| 45 |
+
33 C54 -7.6040 7.1290 8.3640 C.3 1 STI -0.0427
|
| 46 |
+
34 C50 -5.7380 5.5230 7.8110 C.3 1 STI 0.0092
|
| 47 |
+
35 C49 -4.5020 6.0990 7.1150 C.3 1 STI 0.0110
|
| 48 |
+
36 O29 0.9160 1.9340 11.3550 O.2 1 STI -0.3771
|
| 49 |
+
37 C20 -0.6400 -3.0270 15.6600 C.3 1 STI -0.0402
|
| 50 |
+
38 H1 3.1870 3.8807 11.1160 H 1 STI 0.0718
|
| 51 |
+
39 H2 2.6416 1.9232 12.5788 H 1 STI 0.0773
|
| 52 |
+
40 H3 6.6286 2.1329 14.1560 H 1 STI 0.0864
|
| 53 |
+
41 H4 5.4678 4.8422 11.1673 H 1 STI 0.0847
|
| 54 |
+
42 H5 6.3548 0.6822 15.1705 H 1 STI 0.0677
|
| 55 |
+
43 H6 5.7303 -1.2301 16.6623 H 1 STI 0.0893
|
| 56 |
+
44 H7 1.4523 -2.1693 15.8185 H 1 STI 0.2158
|
| 57 |
+
45 H8 -2.7575 -2.2925 14.1829 H 1 STI 0.0490
|
| 58 |
+
46 H9 -2.8852 -0.4631 12.5215 H 1 STI 0.0394
|
| 59 |
+
47 H10 1.2153 0.5762 13.2691 H 1 STI 0.0399
|
| 60 |
+
48 H11 -2.0591 1.1915 11.5375 H 1 STI 0.2227
|
| 61 |
+
49 H12 0.7500 3.1294 9.0888 H 1 STI 0.0652
|
| 62 |
+
50 H13 -0.0754 5.0392 7.7481 H 1 STI 0.0572
|
| 63 |
+
51 H14 -3.3994 5.4698 10.4412 H 1 STI 0.0572
|
| 64 |
+
52 H15 -2.5626 3.5603 11.7889 H 1 STI 0.0652
|
| 65 |
+
53 H16 -1.9179 6.3497 7.1125 H 1 STI 0.0991
|
| 66 |
+
54 H17 -1.7554 7.4493 8.5236 H 1 STI 0.0991
|
| 67 |
+
55 H18 -3.8509 6.0570 8.7801 H 1 STI 0.2053
|
| 68 |
+
56 H19 -4.5626 8.6767 8.4797 H 1 STI 0.0868
|
| 69 |
+
57 H20 -3.5031 8.0586 9.7920 H 1 STI 0.0868
|
| 70 |
+
58 H21 -6.0338 7.9023 10.2774 H 1 STI 0.0868
|
| 71 |
+
59 H22 -5.1493 6.3437 10.4009 H 1 STI 0.0868
|
| 72 |
+
60 H23 -6.6701 5.9247 9.2643 H 1 STI 0.2035
|
| 73 |
+
61 H24 -8.0475 6.5920 7.5126 H 1 STI 0.0778
|
| 74 |
+
62 H25 -7.5323 8.2002 8.1246 H 1 STI 0.0778
|
| 75 |
+
63 H26 -8.2374 6.9935 9.2531 H 1 STI 0.0778
|
| 76 |
+
64 H27 -6.4820 5.2031 7.0666 H 1 STI 0.0868
|
| 77 |
+
65 H28 -5.4577 4.6660 8.4410 H 1 STI 0.0868
|
| 78 |
+
66 H29 -3.9192 5.2841 6.6607 H 1 STI 0.0868
|
| 79 |
+
67 H30 -4.8135 6.8072 6.3331 H 1 STI 0.0868
|
| 80 |
+
68 H31 0.3646 -3.0792 16.1051 H 1 STI 0.0342
|
| 81 |
+
69 H32 -0.8661 -3.9765 15.1527 H 1 STI 0.0342
|
| 82 |
+
70 H33 -1.3828 -2.8482 16.4514 H 1 STI 0.0342
|
| 83 |
+
@<TRIPOS>BOND
|
| 84 |
+
1 1 2 ar
|
| 85 |
+
2 1 6 ar
|
| 86 |
+
3 2 3 ar
|
| 87 |
+
4 3 4 ar
|
| 88 |
+
5 3 7 1
|
| 89 |
+
6 4 5 ar
|
| 90 |
+
7 5 6 ar
|
| 91 |
+
8 7 8 ar
|
| 92 |
+
9 7 12 ar
|
| 93 |
+
10 8 9 ar
|
| 94 |
+
11 9 10 ar
|
| 95 |
+
12 10 11 ar
|
| 96 |
+
13 11 12 ar
|
| 97 |
+
14 11 13 1
|
| 98 |
+
15 13 14 1
|
| 99 |
+
16 14 15 ar
|
| 100 |
+
17 14 19 ar
|
| 101 |
+
18 15 16 ar
|
| 102 |
+
19 15 37 1
|
| 103 |
+
20 16 17 ar
|
| 104 |
+
21 17 18 ar
|
| 105 |
+
22 18 19 ar
|
| 106 |
+
23 18 20 1
|
| 107 |
+
24 20 21 am
|
| 108 |
+
25 21 22 1
|
| 109 |
+
26 21 36 2
|
| 110 |
+
27 22 23 ar
|
| 111 |
+
28 22 27 ar
|
| 112 |
+
29 23 24 ar
|
| 113 |
+
30 24 25 ar
|
| 114 |
+
31 25 26 ar
|
| 115 |
+
32 25 28 1
|
| 116 |
+
33 26 27 ar
|
| 117 |
+
34 28 29 1
|
| 118 |
+
35 29 30 1
|
| 119 |
+
36 29 35 1
|
| 120 |
+
37 30 31 1
|
| 121 |
+
38 31 32 1
|
| 122 |
+
39 32 33 1
|
| 123 |
+
40 32 34 1
|
| 124 |
+
41 34 35 1
|
| 125 |
+
42 1 38 1
|
| 126 |
+
43 2 39 1
|
| 127 |
+
44 4 40 1
|
| 128 |
+
45 6 41 1
|
| 129 |
+
46 8 42 1
|
| 130 |
+
47 9 43 1
|
| 131 |
+
48 13 44 1
|
| 132 |
+
49 16 45 1
|
| 133 |
+
50 17 46 1
|
| 134 |
+
51 19 47 1
|
| 135 |
+
52 20 48 1
|
| 136 |
+
53 23 49 1
|
| 137 |
+
54 24 50 1
|
| 138 |
+
55 26 51 1
|
| 139 |
+
56 27 52 1
|
| 140 |
+
57 28 53 1
|
| 141 |
+
58 28 54 1
|
| 142 |
+
59 29 55 1
|
| 143 |
+
60 30 56 1
|
| 144 |
+
61 30 57 1
|
| 145 |
+
62 31 58 1
|
| 146 |
+
63 31 59 1
|
| 147 |
+
64 32 60 1
|
| 148 |
+
65 33 61 1
|
| 149 |
+
66 33 62 1
|
| 150 |
+
67 33 63 1
|
| 151 |
+
68 34 64 1
|
| 152 |
+
69 34 65 1
|
| 153 |
+
70 35 66 1
|
| 154 |
+
71 35 67 1
|
| 155 |
+
72 37 68 1
|
| 156 |
+
73 37 69 1
|
| 157 |
+
74 37 70 1
|
| 158 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 159 |
+
1 STI 1
|
| 160 |
+
|
1xbb/1xbb_ligand.sdf
ADDED
|
@@ -0,0 +1,150 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1xbb_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
70 74 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.9380 3.4650 11.7780 C 0 0 0 0 0
|
| 6 |
+
3.6290 2.3700 12.6010 C 0 0 0 0 0
|
| 7 |
+
4.6170 1.8690 13.4470 C 0 0 0 0 0
|
| 8 |
+
5.8700 2.4920 13.4700 C 0 0 0 0 0
|
| 9 |
+
6.1530 3.5280 12.6580 N 0 0 0 0 0
|
| 10 |
+
5.2200 4.0130 11.8200 C 0 0 0 0 0
|
| 11 |
+
4.3560 0.7770 14.2950 C 0 0 0 0 0
|
| 12 |
+
5.3540 0.2660 15.1580 C 0 0 0 0 0
|
| 13 |
+
5.0000 -0.7930 15.9910 C 0 0 0 0 0
|
| 14 |
+
3.7150 -1.2770 15.9520 N 0 0 0 0 0
|
| 15 |
+
2.7860 -0.8100 15.0840 C 0 0 0 0 0
|
| 16 |
+
3.0970 0.2260 14.2690 N 0 0 0 0 0
|
| 17 |
+
1.5510 -1.3980 15.1430 N 0 0 0 0 0
|
| 18 |
+
0.4250 -1.0900 14.4150 C 0 0 0 0 0
|
| 19 |
+
-0.6890 -1.8950 14.6570 C 0 0 0 0 0
|
| 20 |
+
-1.8910 -1.6720 13.9850 C 0 0 0 0 0
|
| 21 |
+
-1.9570 -0.6360 13.0540 C 0 0 0 0 0
|
| 22 |
+
-0.8630 0.1810 12.7910 C 0 0 0 0 0
|
| 23 |
+
0.3500 -0.0450 13.4700 C 0 0 0 0 0
|
| 24 |
+
-1.1130 1.1520 11.8590 N 0 0 0 0 0
|
| 25 |
+
-0.2990 2.0520 11.3120 C 0 0 0 0 0
|
| 26 |
+
-0.8540 3.2160 10.5210 C 0 0 0 0 0
|
| 27 |
+
-0.1590 3.6410 9.3840 C 0 0 0 0 0
|
| 28 |
+
-0.6230 4.7160 8.6260 C 0 0 0 0 0
|
| 29 |
+
-1.7950 5.3740 9.0020 C 0 0 0 0 0
|
| 30 |
+
-2.4920 4.9560 10.1450 C 0 0 0 0 0
|
| 31 |
+
-2.0220 3.8790 10.9050 C 0 0 0 0 0
|
| 32 |
+
-2.2480 6.5420 8.1440 C 0 0 0 0 0
|
| 33 |
+
-3.6840 6.7940 8.1130 N 0 3 0 0 0
|
| 34 |
+
-4.2520 7.7800 9.0360 C 0 0 0 0 0
|
| 35 |
+
-5.4660 7.1450 9.7170 C 0 0 0 0 0
|
| 36 |
+
-6.2730 6.6010 8.6310 N 0 3 0 0 0
|
| 37 |
+
-7.6040 7.1290 8.3640 C 0 0 0 0 0
|
| 38 |
+
-5.7380 5.5230 7.8110 C 0 0 0 0 0
|
| 39 |
+
-4.5020 6.0990 7.1150 C 0 0 0 0 0
|
| 40 |
+
0.9160 1.9340 11.3550 O 0 0 0 0 0
|
| 41 |
+
-0.6400 -3.0270 15.6600 C 0 0 0 0 0
|
| 42 |
+
3.1828 3.8830 11.1123 H 0 0 0 0 0
|
| 43 |
+
2.6362 1.9207 12.5787 H 0 0 0 0 0
|
| 44 |
+
6.6328 2.1309 14.1598 H 0 0 0 0 0
|
| 45 |
+
5.4692 4.8468 11.1637 H 0 0 0 0 0
|
| 46 |
+
6.3604 0.6845 15.1706 H 0 0 0 0 0
|
| 47 |
+
5.7343 -1.2326 16.6660 H 0 0 0 0 0
|
| 48 |
+
1.4533 -2.1618 15.8120 H 0 0 0 0 0
|
| 49 |
+
-2.7623 -2.2959 14.1840 H 0 0 0 0 0
|
| 50 |
+
-2.8904 -0.4621 12.5185 H 0 0 0 0 0
|
| 51 |
+
1.2201 0.5797 13.2680 H 0 0 0 0 0
|
| 52 |
+
-2.0780 1.1923 11.5311 H 0 0 0 0 0
|
| 53 |
+
0.7550 3.1266 9.0871 H 0 0 0 0 0
|
| 54 |
+
-0.0723 5.0410 7.7433 H 0 0 0 0 0
|
| 55 |
+
-3.4044 5.4726 10.4429 H 0 0 0 0 0
|
| 56 |
+
-2.5656 3.5585 11.7938 H 0 0 0 0 0
|
| 57 |
+
-1.9576 6.3011 7.1214 H 0 0 0 0 0
|
| 58 |
+
-1.7903 7.4330 8.5739 H 0 0 0 0 0
|
| 59 |
+
-4.4006 6.3164 8.6596 H 0 0 0 0 0
|
| 60 |
+
-4.5509 8.6764 8.4926 H 0 0 0 0 0
|
| 61 |
+
-3.5108 8.0695 9.7809 H 0 0 0 0 0
|
| 62 |
+
-6.0233 7.8735 10.3059 H 0 0 0 0 0
|
| 63 |
+
-5.1704 6.3707 10.4250 H 0 0 0 0 0
|
| 64 |
+
-7.1022 7.1606 8.8300 H 0 0 0 0 0
|
| 65 |
+
-8.2306 6.9942 9.2457 H 0 0 0 0 0
|
| 66 |
+
-7.5316 8.1905 8.1270 H 0 0 0 0 0
|
| 67 |
+
-8.0424 6.5961 7.5202 H 0 0 0 0 0
|
| 68 |
+
-6.4738 5.1747 7.0862 H 0 0 0 0 0
|
| 69 |
+
-5.4817 4.6544 8.4175 H 0 0 0 0 0
|
| 70 |
+
-3.9254 5.2950 6.6576 H 0 0 0 0 0
|
| 71 |
+
-4.8069 6.7963 6.3346 H 0 0 0 0 0
|
| 72 |
+
0.1259 -3.7426 15.3611 H 0 0 0 0 0
|
| 73 |
+
-0.4010 -2.6274 16.6455 H 0 0 0 0 0
|
| 74 |
+
-1.6098 -3.5235 15.6933 H 0 0 0 0 0
|
| 75 |
+
1 2 4 0 0 0
|
| 76 |
+
1 6 4 0 0 0
|
| 77 |
+
2 3 4 0 0 0
|
| 78 |
+
3 4 4 0 0 0
|
| 79 |
+
3 7 1 0 0 0
|
| 80 |
+
4 5 4 0 0 0
|
| 81 |
+
5 6 4 0 0 0
|
| 82 |
+
7 8 4 0 0 0
|
| 83 |
+
7 12 4 0 0 0
|
| 84 |
+
8 9 4 0 0 0
|
| 85 |
+
9 10 4 0 0 0
|
| 86 |
+
10 11 4 0 0 0
|
| 87 |
+
11 12 4 0 0 0
|
| 88 |
+
11 13 1 0 0 0
|
| 89 |
+
13 14 1 0 0 0
|
| 90 |
+
14 15 4 0 0 0
|
| 91 |
+
14 19 4 0 0 0
|
| 92 |
+
15 16 4 0 0 0
|
| 93 |
+
15 37 1 0 0 0
|
| 94 |
+
16 17 4 0 0 0
|
| 95 |
+
17 18 4 0 0 0
|
| 96 |
+
18 19 4 0 0 0
|
| 97 |
+
18 20 1 0 0 0
|
| 98 |
+
20 21 1 0 0 0
|
| 99 |
+
21 22 1 0 0 0
|
| 100 |
+
21 36 2 0 0 0
|
| 101 |
+
22 23 4 0 0 0
|
| 102 |
+
22 27 4 0 0 0
|
| 103 |
+
23 24 4 0 0 0
|
| 104 |
+
24 25 4 0 0 0
|
| 105 |
+
25 26 4 0 0 0
|
| 106 |
+
25 28 1 0 0 0
|
| 107 |
+
26 27 4 0 0 0
|
| 108 |
+
28 29 1 0 0 0
|
| 109 |
+
29 30 1 0 0 0
|
| 110 |
+
29 35 1 0 0 0
|
| 111 |
+
30 31 1 0 0 0
|
| 112 |
+
31 32 1 0 0 0
|
| 113 |
+
32 33 1 0 0 0
|
| 114 |
+
32 34 1 0 0 0
|
| 115 |
+
34 35 1 0 0 0
|
| 116 |
+
1 38 1 0 0 0
|
| 117 |
+
2 39 1 0 0 0
|
| 118 |
+
4 40 1 0 0 0
|
| 119 |
+
6 41 1 0 0 0
|
| 120 |
+
8 42 1 0 0 0
|
| 121 |
+
9 43 1 0 0 0
|
| 122 |
+
13 44 1 0 0 0
|
| 123 |
+
16 45 1 0 0 0
|
| 124 |
+
17 46 1 0 0 0
|
| 125 |
+
19 47 1 0 0 0
|
| 126 |
+
20 48 1 0 0 0
|
| 127 |
+
23 49 1 0 0 0
|
| 128 |
+
24 50 1 0 0 0
|
| 129 |
+
26 51 1 0 0 0
|
| 130 |
+
27 52 1 0 0 0
|
| 131 |
+
28 53 1 0 0 0
|
| 132 |
+
28 54 1 0 0 0
|
| 133 |
+
29 55 1 0 0 0
|
| 134 |
+
30 56 1 0 0 0
|
| 135 |
+
30 57 1 0 0 0
|
| 136 |
+
31 58 1 0 0 0
|
| 137 |
+
31 59 1 0 0 0
|
| 138 |
+
32 60 1 0 0 0
|
| 139 |
+
33 61 1 0 0 0
|
| 140 |
+
33 62 1 0 0 0
|
| 141 |
+
33 63 1 0 0 0
|
| 142 |
+
34 64 1 0 0 0
|
| 143 |
+
34 65 1 0 0 0
|
| 144 |
+
35 66 1 0 0 0
|
| 145 |
+
35 67 1 0 0 0
|
| 146 |
+
37 68 1 0 0 0
|
| 147 |
+
37 69 1 0 0 0
|
| 148 |
+
37 70 1 0 0 0
|
| 149 |
+
M END
|
| 150 |
+
$$$$
|
1xbb/1xbb_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xbb/1xbb_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ai8/2ai8_ligand.mol2
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ai8_ligand
|
| 7 |
+
29 29 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 46.6420 8.8100 14.2560 C.ar 1 SB7 -0.0686
|
| 14 |
+
2 C2 45.6640 7.7800 14.2430 C.ar 1 SB7 -0.0603
|
| 15 |
+
3 C3 45.8730 6.5200 14.9440 C.ar 1 SB7 -0.0428
|
| 16 |
+
4 C4 47.0760 6.3050 15.6550 C.ar 1 SB7 -0.0603
|
| 17 |
+
5 C5 48.0780 7.2760 15.7010 C.ar 1 SB7 -0.0686
|
| 18 |
+
6 C6 47.8470 8.6200 14.9490 C.ar 1 SB7 -0.0687
|
| 19 |
+
7 C7 44.8440 5.3920 14.9220 C.3 1 SB7 -0.0143
|
| 20 |
+
8 C8 43.5210 5.7570 14.2220 C.3 1 SB7 -0.0017
|
| 21 |
+
9 C11 42.4210 4.6310 14.1450 C.3 1 SB7 0.0032
|
| 22 |
+
10 N14 42.0370 3.8590 15.4280 N.4 1 SB7 0.4117
|
| 23 |
+
11 O22 40.6910 3.7380 15.7990 O.3 1 SB7 -0.3395
|
| 24 |
+
12 C24 42.9970 3.2550 16.1960 C.3 1 SB7 0.1024
|
| 25 |
+
13 O25 42.7530 2.5040 17.3910 O.3 1 SB7 -0.3546
|
| 26 |
+
14 H1 46.4578 9.7407 13.7317 H 1 SB7 0.0599
|
| 27 |
+
15 H2 44.7397 7.9352 13.6983 H 1 SB7 0.0557
|
| 28 |
+
16 H3 47.2235 5.3658 16.1757 H 1 SB7 0.0557
|
| 29 |
+
17 H4 48.9967 7.0983 16.2482 H 1 SB7 0.0599
|
| 30 |
+
18 H5 48.6043 9.3955 14.9608 H 1 SB7 0.0559
|
| 31 |
+
19 H6 44.6181 5.1109 15.9612 H 1 SB7 0.0428
|
| 32 |
+
20 H7 45.2860 4.5322 14.3973 H 1 SB7 0.0428
|
| 33 |
+
21 H8 43.7620 6.0572 13.1916 H 1 SB7 0.0339
|
| 34 |
+
22 H9 43.0848 6.6114 14.7603 H 1 SB7 0.0339
|
| 35 |
+
23 H10 42.7744 3.8866 13.4164 H 1 SB7 0.0827
|
| 36 |
+
24 H11 41.5024 5.1050 13.7688 H 1 SB7 0.0827
|
| 37 |
+
25 H12 42.1225 4.7048 15.9696 H 1 SB7 0.2403
|
| 38 |
+
26 H13 40.6294 3.2384 16.6046 H 1 SB7 0.2696
|
| 39 |
+
27 H14 43.6818 4.0624 16.4943 H 1 SB7 0.1157
|
| 40 |
+
28 H15 43.5189 2.5630 15.5187 H 1 SB7 0.1157
|
| 41 |
+
29 H16 42.1892 1.7661 17.1904 H 1 SB7 0.2151
|
| 42 |
+
@<TRIPOS>BOND
|
| 43 |
+
1 1 2 ar
|
| 44 |
+
2 1 6 ar
|
| 45 |
+
3 2 3 ar
|
| 46 |
+
4 3 4 ar
|
| 47 |
+
5 3 7 1
|
| 48 |
+
6 4 5 ar
|
| 49 |
+
7 5 6 ar
|
| 50 |
+
8 7 8 1
|
| 51 |
+
9 8 9 1
|
| 52 |
+
10 9 10 1
|
| 53 |
+
11 10 11 1
|
| 54 |
+
12 10 12 1
|
| 55 |
+
13 12 13 1
|
| 56 |
+
14 1 14 1
|
| 57 |
+
15 2 15 1
|
| 58 |
+
16 4 16 1
|
| 59 |
+
17 5 17 1
|
| 60 |
+
18 6 18 1
|
| 61 |
+
19 7 19 1
|
| 62 |
+
20 7 20 1
|
| 63 |
+
21 8 21 1
|
| 64 |
+
22 8 22 1
|
| 65 |
+
23 9 23 1
|
| 66 |
+
24 9 24 1
|
| 67 |
+
25 10 25 1
|
| 68 |
+
26 11 26 1
|
| 69 |
+
27 12 27 1
|
| 70 |
+
28 12 28 1
|
| 71 |
+
29 13 29 1
|
| 72 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 73 |
+
1 SB7 1
|
| 74 |
+
|
2ai8/2ai8_ligand.sdf
ADDED
|
@@ -0,0 +1,64 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2ai8_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
29 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
46.6420 8.8100 14.2560 C 0 0 0 0 0
|
| 6 |
+
45.6640 7.7800 14.2430 C 0 0 0 0 0
|
| 7 |
+
45.8730 6.5200 14.9440 C 0 0 0 0 0
|
| 8 |
+
47.0760 6.3050 15.6550 C 0 0 0 0 0
|
| 9 |
+
48.0780 7.2760 15.7010 C 0 0 0 0 0
|
| 10 |
+
47.8470 8.6200 14.9490 C 0 0 0 0 0
|
| 11 |
+
44.8440 5.3920 14.9220 C 0 0 0 0 0
|
| 12 |
+
43.5210 5.7570 14.2220 C 0 0 0 0 0
|
| 13 |
+
42.4210 4.6310 14.1450 C 0 0 0 0 0
|
| 14 |
+
42.0370 3.8590 15.4280 N 0 3 0 0 0
|
| 15 |
+
40.6910 3.7380 15.7990 O 0 0 0 0 0
|
| 16 |
+
42.9970 3.2550 16.1960 C 0 0 0 0 0
|
| 17 |
+
42.7530 2.5040 17.3910 O 0 0 0 0 0
|
| 18 |
+
46.4568 9.7459 13.7288 H 0 0 0 0 0
|
| 19 |
+
44.7346 7.9360 13.6953 H 0 0 0 0 0
|
| 20 |
+
47.2243 5.3606 16.1786 H 0 0 0 0 0
|
| 21 |
+
49.0018 7.0973 16.2512 H 0 0 0 0 0
|
| 22 |
+
48.6085 9.3998 14.9609 H 0 0 0 0 0
|
| 23 |
+
44.6045 5.1552 15.9586 H 0 0 0 0 0
|
| 24 |
+
45.2850 4.5654 14.3649 H 0 0 0 0 0
|
| 25 |
+
43.7835 5.9889 13.1898 H 0 0 0 0 0
|
| 26 |
+
43.0832 6.5621 14.8122 H 0 0 0 0 0
|
| 27 |
+
42.8421 3.8757 13.4814 H 0 0 0 0 0
|
| 28 |
+
41.5099 5.1519 13.8506 H 0 0 0 0 0
|
| 29 |
+
42.4124 4.7949 15.5815 H 0 0 0 0 0
|
| 30 |
+
40.6288 3.2331 16.6131 H 0 0 0 0 0
|
| 31 |
+
43.5597 4.1090 16.5730 H 0 0 0 0 0
|
| 32 |
+
43.3839 2.4918 15.5208 H 0 0 0 0 0
|
| 33 |
+
43.5871 2.1845 17.7427 H 0 0 0 0 0
|
| 34 |
+
1 2 4 0 0 0
|
| 35 |
+
1 6 4 0 0 0
|
| 36 |
+
2 3 4 0 0 0
|
| 37 |
+
3 4 4 0 0 0
|
| 38 |
+
3 7 1 0 0 0
|
| 39 |
+
4 5 4 0 0 0
|
| 40 |
+
5 6 4 0 0 0
|
| 41 |
+
7 8 1 0 0 0
|
| 42 |
+
8 9 1 0 0 0
|
| 43 |
+
9 10 1 0 0 0
|
| 44 |
+
10 11 1 0 0 0
|
| 45 |
+
10 12 1 0 0 0
|
| 46 |
+
12 13 1 0 0 0
|
| 47 |
+
1 14 1 0 0 0
|
| 48 |
+
2 15 1 0 0 0
|
| 49 |
+
4 16 1 0 0 0
|
| 50 |
+
5 17 1 0 0 0
|
| 51 |
+
6 18 1 0 0 0
|
| 52 |
+
7 19 1 0 0 0
|
| 53 |
+
7 20 1 0 0 0
|
| 54 |
+
8 21 1 0 0 0
|
| 55 |
+
8 22 1 0 0 0
|
| 56 |
+
9 23 1 0 0 0
|
| 57 |
+
9 24 1 0 0 0
|
| 58 |
+
10 25 1 0 0 0
|
| 59 |
+
11 26 1 0 0 0
|
| 60 |
+
12 27 1 0 0 0
|
| 61 |
+
12 28 1 0 0 0
|
| 62 |
+
13 29 1 0 0 0
|
| 63 |
+
M END
|
| 64 |
+
$$$$
|
2ai8/2ai8_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ai8/2ai8_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2g9v/2g9v_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2g9v/2g9v_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2h42/2h42_ligand.mol2
ADDED
|
@@ -0,0 +1,147 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2h42_ligand
|
| 7 |
+
64 67 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C34 26.4280 119.9220 10.0560 C.3 1 VIA -0.0637
|
| 14 |
+
2 C33 27.3610 119.8470 11.2650 C.3 1 VIA -0.0468
|
| 15 |
+
3 C32 27.7990 121.2430 11.7120 C.3 1 VIA -0.0131
|
| 16 |
+
4 C30 28.8090 121.1320 12.8550 C.2 1 VIA 0.0335
|
| 17 |
+
5 N29 28.5810 121.3610 14.1460 N.2 1 VIA -0.2168
|
| 18 |
+
6 N28 29.5930 121.1190 14.8040 N.pl3 1 VIA -0.2065
|
| 19 |
+
7 C31 29.6850 121.3040 16.2700 C.3 1 VIA 0.0554
|
| 20 |
+
8 C24 30.6020 120.7020 14.0430 C.2 1 VIA 0.1661
|
| 21 |
+
9 C23 31.9130 120.3100 14.2860 C.2 1 VIA 0.2517
|
| 22 |
+
10 O27 32.3620 120.2670 15.4300 O.2 1 VIA -0.3939
|
| 23 |
+
11 N22 32.7120 119.9430 13.1980 N.am 1 VIA -0.2065
|
| 24 |
+
12 C21 32.1760 119.9820 11.9050 C.2 1 VIA 0.1466
|
| 25 |
+
13 N26 30.9030 120.3550 11.7060 N.2 1 VIA -0.3177
|
| 26 |
+
14 C25 30.1260 120.7070 12.7400 C.2 1 VIA 0.0457
|
| 27 |
+
15 C9 32.9980 119.7020 10.8200 C.ar 1 VIA 0.0713
|
| 28 |
+
16 C8 33.0670 120.5870 9.7510 C.ar 1 VIA -0.0236
|
| 29 |
+
17 C7 33.9110 120.3220 8.6770 C.ar 1 VIA 0.1035
|
| 30 |
+
18 C6 34.6860 119.1670 8.6810 C.ar 1 VIA -0.0387
|
| 31 |
+
19 C5 34.6140 118.2820 9.7510 C.ar 1 VIA -0.0236
|
| 32 |
+
20 C4 33.7660 118.5440 10.8230 C.ar 1 VIA 0.1142
|
| 33 |
+
21 O3 33.6310 117.6620 11.8510 O.3 1 VIA -0.3111
|
| 34 |
+
22 C2 34.8440 116.9250 12.0640 C.3 1 VIA 0.0701
|
| 35 |
+
23 C1 34.5950 115.8590 13.1330 C.3 1 VIA -0.0367
|
| 36 |
+
24 S10 34.0250 121.4580 7.3510 S.o2 1 VIA 0.0673
|
| 37 |
+
25 O11 35.1510 121.0430 6.4510 O.2 1 VIA -0.1514
|
| 38 |
+
26 O12 34.3100 122.8240 7.9000 O.2 1 VIA -0.1514
|
| 39 |
+
27 N14 32.6500 121.5170 6.4740 N.am 1 VIA -0.2250
|
| 40 |
+
28 C19 32.3190 120.2480 5.8060 C.3 1 VIA 0.0697
|
| 41 |
+
29 C18 31.1870 119.4770 6.4880 C.3 1 VIA -0.0146
|
| 42 |
+
30 N17 30.0390 120.3680 6.6960 N.4 1 VIA 0.2354
|
| 43 |
+
31 C20 28.9040 119.5930 7.2170 C.3 1 VIA -0.0430
|
| 44 |
+
32 C16 30.4670 121.3490 7.7030 C.3 1 VIA -0.0146
|
| 45 |
+
33 C15 31.5490 122.2550 7.1130 C.3 1 VIA 0.0697
|
| 46 |
+
34 H1 26.1308 118.9055 9.7586 H 1 VIA 0.0231
|
| 47 |
+
35 H2 26.9497 120.4108 9.2200 H 1 VIA 0.0231
|
| 48 |
+
36 H3 25.5322 120.5035 10.3196 H 1 VIA 0.0231
|
| 49 |
+
37 H4 28.2517 119.2606 10.9953 H 1 VIA 0.0282
|
| 50 |
+
38 H5 26.8343 119.3532 12.0949 H 1 VIA 0.0282
|
| 51 |
+
39 H6 26.9201 121.8081 12.0559 H 1 VIA 0.0412
|
| 52 |
+
40 H7 28.2639 121.7680 10.8645 H 1 VIA 0.0412
|
| 53 |
+
41 H8 30.6902 121.0180 16.6133 H 1 VIA 0.0590
|
| 54 |
+
42 H9 28.9342 120.6722 16.7672 H 1 VIA 0.0590
|
| 55 |
+
43 H10 29.4991 122.3592 16.5188 H 1 VIA 0.0590
|
| 56 |
+
44 H11 33.6587 119.6550 13.3425 H 1 VIA 0.2457
|
| 57 |
+
45 H12 32.4617 121.4863 9.7538 H 1 VIA 0.0661
|
| 58 |
+
46 H13 35.3474 118.9564 7.8484 H 1 VIA 0.0650
|
| 59 |
+
47 H14 35.2211 117.3839 9.7502 H 1 VIA 0.0557
|
| 60 |
+
48 H15 35.6369 117.6085 12.4018 H 1 VIA 0.0616
|
| 61 |
+
49 H16 35.1520 116.4415 11.1252 H 1 VIA 0.0616
|
| 62 |
+
50 H17 35.5196 115.2880 13.3038 H 1 VIA 0.0256
|
| 63 |
+
51 H18 33.8008 115.1778 12.7936 H 1 VIA 0.0256
|
| 64 |
+
52 H19 34.2857 116.3448 14.0702 H 1 VIA 0.0256
|
| 65 |
+
53 H20 33.2175 119.6135 5.7988 H 1 VIA 0.0531
|
| 66 |
+
54 H21 32.0168 120.4675 4.7714 H 1 VIA 0.0531
|
| 67 |
+
55 H22 31.5362 119.0973 7.4595 H 1 VIA 0.0830
|
| 68 |
+
56 H23 30.8841 118.6325 5.8516 H 1 VIA 0.0830
|
| 69 |
+
57 H24 29.7804 120.8263 5.8363 H 1 VIA 0.2032
|
| 70 |
+
58 H25 28.0443 120.2613 7.3726 H 1 VIA 0.0778
|
| 71 |
+
59 H26 29.1853 119.1287 8.1737 H 1 VIA 0.0778
|
| 72 |
+
60 H27 28.6329 118.8090 6.4946 H 1 VIA 0.0778
|
| 73 |
+
61 H28 30.8704 120.8209 8.5796 H 1 VIA 0.0830
|
| 74 |
+
62 H29 29.6047 121.9601 8.0078 H 1 VIA 0.0830
|
| 75 |
+
63 H30 31.0837 122.9072 6.3593 H 1 VIA 0.0531
|
| 76 |
+
64 H31 31.9669 122.8708 7.9230 H 1 VIA 0.0531
|
| 77 |
+
@<TRIPOS>BOND
|
| 78 |
+
1 1 2 1
|
| 79 |
+
2 2 3 1
|
| 80 |
+
3 3 4 1
|
| 81 |
+
4 4 5 2
|
| 82 |
+
5 4 14 1
|
| 83 |
+
6 5 6 1
|
| 84 |
+
7 6 7 1
|
| 85 |
+
8 6 8 1
|
| 86 |
+
9 8 9 1
|
| 87 |
+
10 8 14 2
|
| 88 |
+
11 9 10 2
|
| 89 |
+
12 9 11 am
|
| 90 |
+
13 11 12 1
|
| 91 |
+
14 12 13 2
|
| 92 |
+
15 12 15 1
|
| 93 |
+
16 13 14 1
|
| 94 |
+
17 15 16 ar
|
| 95 |
+
18 15 20 ar
|
| 96 |
+
19 16 17 ar
|
| 97 |
+
20 17 18 ar
|
| 98 |
+
21 17 24 1
|
| 99 |
+
22 18 19 ar
|
| 100 |
+
23 19 20 ar
|
| 101 |
+
24 20 21 1
|
| 102 |
+
25 21 22 1
|
| 103 |
+
26 22 23 1
|
| 104 |
+
27 24 25 2
|
| 105 |
+
28 24 26 2
|
| 106 |
+
29 24 27 am
|
| 107 |
+
30 27 28 1
|
| 108 |
+
31 27 33 1
|
| 109 |
+
32 28 29 1
|
| 110 |
+
33 29 30 1
|
| 111 |
+
34 30 31 1
|
| 112 |
+
35 30 32 1
|
| 113 |
+
36 32 33 1
|
| 114 |
+
37 1 34 1
|
| 115 |
+
38 1 35 1
|
| 116 |
+
39 1 36 1
|
| 117 |
+
40 2 37 1
|
| 118 |
+
41 2 38 1
|
| 119 |
+
42 3 39 1
|
| 120 |
+
43 3 40 1
|
| 121 |
+
44 7 41 1
|
| 122 |
+
45 7 42 1
|
| 123 |
+
46 7 43 1
|
| 124 |
+
47 11 44 1
|
| 125 |
+
48 16 45 1
|
| 126 |
+
49 18 46 1
|
| 127 |
+
50 19 47 1
|
| 128 |
+
51 22 48 1
|
| 129 |
+
52 22 49 1
|
| 130 |
+
53 23 50 1
|
| 131 |
+
54 23 51 1
|
| 132 |
+
55 23 52 1
|
| 133 |
+
56 28 53 1
|
| 134 |
+
57 28 54 1
|
| 135 |
+
58 29 55 1
|
| 136 |
+
59 29 56 1
|
| 137 |
+
60 30 57 1
|
| 138 |
+
61 31 58 1
|
| 139 |
+
62 31 59 1
|
| 140 |
+
63 31 60 1
|
| 141 |
+
64 32 61 1
|
| 142 |
+
65 32 62 1
|
| 143 |
+
66 33 63 1
|
| 144 |
+
67 33 64 1
|
| 145 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 146 |
+
1 VIA 1
|
| 147 |
+
|
2h42/2h42_ligand.sdf
ADDED
|
@@ -0,0 +1,137 @@
|
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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 |
+
2h42_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
64 67 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
26.4280 119.9220 10.0560 C 0 0 0 0 0
|
| 6 |
+
27.3610 119.8470 11.2650 C 0 0 0 0 0
|
| 7 |
+
27.7990 121.2430 11.7120 C 0 0 0 0 0
|
| 8 |
+
28.8090 121.1320 12.8550 C 0 0 0 0 0
|
| 9 |
+
28.5810 121.3610 14.1460 N 0 0 0 0 0
|
| 10 |
+
29.5930 121.1190 14.8040 N 0 0 0 0 0
|
| 11 |
+
29.6850 121.3040 16.2700 C 0 0 0 0 0
|
| 12 |
+
30.6020 120.7020 14.0430 C 0 0 0 0 0
|
| 13 |
+
31.9130 120.3100 14.2860 C 0 0 0 0 0
|
| 14 |
+
32.3620 120.2670 15.4300 O 0 0 0 0 0
|
| 15 |
+
32.7120 119.9430 13.1980 N 0 0 0 0 0
|
| 16 |
+
32.1760 119.9820 11.9050 C 0 0 0 0 0
|
| 17 |
+
30.9030 120.3550 11.7060 N 0 0 0 0 0
|
| 18 |
+
30.1260 120.7070 12.7400 C 0 0 0 0 0
|
| 19 |
+
32.9980 119.7020 10.8200 C 0 0 0 0 0
|
| 20 |
+
33.0670 120.5870 9.7510 C 0 0 0 0 0
|
| 21 |
+
33.9110 120.3220 8.6770 C 0 0 0 0 0
|
| 22 |
+
34.6860 119.1670 8.6810 C 0 0 0 0 0
|
| 23 |
+
34.6140 118.2820 9.7510 C 0 0 0 0 0
|
| 24 |
+
33.7660 118.5440 10.8230 C 0 0 0 0 0
|
| 25 |
+
33.6310 117.6620 11.8510 O 0 0 0 0 0
|
| 26 |
+
34.8440 116.9250 12.0640 C 0 0 0 0 0
|
| 27 |
+
34.5950 115.8590 13.1330 C 0 0 0 0 0
|
| 28 |
+
34.0250 121.4580 7.3510 S 0 0 0 0 0
|
| 29 |
+
35.1510 121.0430 6.4510 O 0 0 0 0 0
|
| 30 |
+
34.3100 122.8240 7.9000 O 0 0 0 0 0
|
| 31 |
+
32.6500 121.5170 6.4740 N 0 0 0 0 0
|
| 32 |
+
32.3190 120.2480 5.8060 C 0 0 0 0 0
|
| 33 |
+
31.1870 119.4770 6.4880 C 0 0 0 0 0
|
| 34 |
+
30.0390 120.3680 6.6960 N 0 3 0 0 0
|
| 35 |
+
28.9040 119.5930 7.2170 C 0 0 0 0 0
|
| 36 |
+
30.4670 121.3490 7.7030 C 0 0 0 0 0
|
| 37 |
+
31.5490 122.2550 7.1130 C 0 0 0 0 0
|
| 38 |
+
25.5409 120.4984 10.3185 H 0 0 0 0 0
|
| 39 |
+
26.9460 120.4066 9.2284 H 0 0 0 0 0
|
| 40 |
+
26.1343 118.9143 9.7623 H 0 0 0 0 0
|
| 41 |
+
28.2470 119.2766 10.9863 H 0 0 0 0 0
|
| 42 |
+
26.8280 119.3693 12.0871 H 0 0 0 0 0
|
| 43 |
+
26.9274 121.7998 12.0559 H 0 0 0 0 0
|
| 44 |
+
28.2629 121.7599 10.8719 H 0 0 0 0 0
|
| 45 |
+
29.5006 122.3499 16.5152 H 0 0 0 0 0
|
| 46 |
+
28.9406 120.6775 16.7614 H 0 0 0 0 0
|
| 47 |
+
30.6814 121.0203 16.6089 H 0 0 0 0 0
|
| 48 |
+
33.6776 119.6493 13.3454 H 0 0 0 0 0
|
| 49 |
+
32.4583 121.4912 9.7538 H 0 0 0 0 0
|
| 50 |
+
35.3510 118.9553 7.8437 H 0 0 0 0 0
|
| 51 |
+
35.2244 117.3790 9.7502 H 0 0 0 0 0
|
| 52 |
+
35.6327 117.6010 12.3944 H 0 0 0 0 0
|
| 53 |
+
35.1539 116.4487 11.1338 H 0 0 0 0 0
|
| 54 |
+
34.2886 116.3416 14.0611 H 0 0 0 0 0
|
| 55 |
+
33.8079 115.1847 12.7955 H 0 0 0 0 0
|
| 56 |
+
35.5118 115.2940 13.3013 H 0 0 0 0 0
|
| 57 |
+
33.2089 119.6194 5.8371 H 0 0 0 0 0
|
| 58 |
+
31.9904 120.4861 4.7944 H 0 0 0 0 0
|
| 59 |
+
31.5334 119.1021 7.4511 H 0 0 0 0 0
|
| 60 |
+
30.8866 118.6411 5.8563 H 0 0 0 0 0
|
| 61 |
+
29.7482 120.8188 5.8285 H 0 0 0 0 0
|
| 62 |
+
28.6364 118.8165 6.5004 H 0 0 0 0 0
|
| 63 |
+
29.1840 119.1335 8.1649 H 0 0 0 0 0
|
| 64 |
+
28.0528 120.2563 7.3707 H 0 0 0 0 0
|
| 65 |
+
30.8682 120.8248 8.5704 H 0 0 0 0 0
|
| 66 |
+
29.6122 121.9552 8.0030 H 0 0 0 0 0
|
| 67 |
+
31.0784 122.8696 6.3456 H 0 0 0 0 0
|
| 68 |
+
31.9751 122.8327 7.9333 H 0 0 0 0 0
|
| 69 |
+
1 2 1 0 0 0
|
| 70 |
+
2 3 1 0 0 0
|
| 71 |
+
3 4 1 0 0 0
|
| 72 |
+
4 5 4 0 0 0
|
| 73 |
+
4 14 4 0 0 0
|
| 74 |
+
5 6 4 0 0 0
|
| 75 |
+
6 7 1 0 0 0
|
| 76 |
+
6 8 4 0 0 0
|
| 77 |
+
8 9 1 0 0 0
|
| 78 |
+
8 14 4 0 0 0
|
| 79 |
+
9 10 2 0 0 0
|
| 80 |
+
9 11 1 0 0 0
|
| 81 |
+
11 12 1 0 0 0
|
| 82 |
+
12 13 2 0 0 0
|
| 83 |
+
12 15 1 0 0 0
|
| 84 |
+
13 14 1 0 0 0
|
| 85 |
+
15 16 4 0 0 0
|
| 86 |
+
15 20 4 0 0 0
|
| 87 |
+
16 17 4 0 0 0
|
| 88 |
+
17 18 4 0 0 0
|
| 89 |
+
17 24 1 0 0 0
|
| 90 |
+
18 19 4 0 0 0
|
| 91 |
+
19 20 4 0 0 0
|
| 92 |
+
20 21 1 0 0 0
|
| 93 |
+
21 22 1 0 0 0
|
| 94 |
+
22 23 1 0 0 0
|
| 95 |
+
24 25 2 0 0 0
|
| 96 |
+
24 26 2 0 0 0
|
| 97 |
+
24 27 1 0 0 0
|
| 98 |
+
27 28 1 0 0 0
|
| 99 |
+
27 33 1 0 0 0
|
| 100 |
+
28 29 1 0 0 0
|
| 101 |
+
29 30 1 0 0 0
|
| 102 |
+
30 31 1 0 0 0
|
| 103 |
+
30 32 1 0 0 0
|
| 104 |
+
32 33 1 0 0 0
|
| 105 |
+
1 34 1 0 0 0
|
| 106 |
+
1 35 1 0 0 0
|
| 107 |
+
1 36 1 0 0 0
|
| 108 |
+
2 37 1 0 0 0
|
| 109 |
+
2 38 1 0 0 0
|
| 110 |
+
3 39 1 0 0 0
|
| 111 |
+
3 40 1 0 0 0
|
| 112 |
+
7 41 1 0 0 0
|
| 113 |
+
7 42 1 0 0 0
|
| 114 |
+
7 43 1 0 0 0
|
| 115 |
+
11 44 1 0 0 0
|
| 116 |
+
16 45 1 0 0 0
|
| 117 |
+
18 46 1 0 0 0
|
| 118 |
+
19 47 1 0 0 0
|
| 119 |
+
22 48 1 0 0 0
|
| 120 |
+
22 49 1 0 0 0
|
| 121 |
+
23 50 1 0 0 0
|
| 122 |
+
23 51 1 0 0 0
|
| 123 |
+
23 52 1 0 0 0
|
| 124 |
+
28 53 1 0 0 0
|
| 125 |
+
28 54 1 0 0 0
|
| 126 |
+
29 55 1 0 0 0
|
| 127 |
+
29 56 1 0 0 0
|
| 128 |
+
30 57 1 0 0 0
|
| 129 |
+
31 58 1 0 0 0
|
| 130 |
+
31 59 1 0 0 0
|
| 131 |
+
31 60 1 0 0 0
|
| 132 |
+
32 61 1 0 0 0
|
| 133 |
+
32 62 1 0 0 0
|
| 134 |
+
33 63 1 0 0 0
|
| 135 |
+
33 64 1 0 0 0
|
| 136 |
+
M END
|
| 137 |
+
$$$$
|