Add batch 186
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1a0t/1a0t_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1a0t/1a0t_protein_processed_fix.pdb +0 -0
- 1ai6/1ai6_ligand.mol2 +52 -0
- 1ai6/1ai6_ligand.sdf +44 -0
- 1ai6/1ai6_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ai6/1ai6_protein_processed_fix.pdb +0 -0
- 1apb/1apb_ligand.mol2 +62 -0
- 1apb/1apb_ligand.sdf +52 -0
- 1apb/1apb_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1apb/1apb_protein_processed_fix.pdb +0 -0
- 1at5/1at5_ligand.mol2 +186 -0
- 1at5/1at5_ligand.sdf +176 -0
- 1at5/1at5_protein_esmfold_aligned_tr_fix.pdb +1000 -0
- 1at5/1at5_protein_processed_fix.pdb +0 -0
- 1bdl/1bdl_ligand.mol2 +180 -0
- 1bdl/1bdl_ligand.sdf +168 -0
- 1bdl/1bdl_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1bdl/1bdl_protein_processed_fix.pdb +0 -0
- 1l6m/1l6m_ligand.mol2 +48 -0
- 1l6m/1l6m_ligand.sdf +40 -0
- 1l6m/1l6m_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1l6m/1l6m_protein_processed_fix.pdb +0 -0
- 1mdl/1mdl_ligand.mol2 +52 -0
- 1mdl/1mdl_ligand.sdf +44 -0
- 1mdl/1mdl_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1mdl/1mdl_protein_processed_fix.pdb +0 -0
- 1mem/1mem_ligand.mol2 +174 -0
- 1mem/1mem_ligand.sdf +164 -0
- 1mem/1mem_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1mem/1mem_protein_processed_fix.pdb +0 -0
- 1ork/1ork_ligand.mol2 +157 -0
- 1ork/1ork_ligand.sdf +147 -0
- 1ork/1ork_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ork/1ork_protein_processed_fix.pdb +0 -0
- 1owd/1owd_ligand.mol2 +127 -0
- 1owd/1owd_ligand.sdf +115 -0
- 1owd/1owd_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1owd/1owd_protein_processed_fix.pdb +0 -0
- 1tu6/1tu6_ligand.mol2 +144 -0
- 1tu6/1tu6_ligand.sdf +132 -0
- 1tu6/1tu6_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1tu6/1tu6_protein_processed_fix.pdb +0 -0
- 1w5x/1w5x_ligand.mol2 +197 -0
- 1w5x/1w5x_ligand.sdf +187 -0
- 1w5x/1w5x_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1w5x/1w5x_protein_processed_fix.pdb +0 -0
- 1waw/1waw_ligand.mol2 +199 -0
- 1waw/1waw_ligand.sdf +185 -0
- 1waw/1waw_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1waw/1waw_protein_processed_fix.pdb +0 -0
1a0t/1a0t_protein_esmfold_aligned_tr_fix.pdb
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The diff for this file is too large to render.
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1a0t/1a0t_protein_processed_fix.pdb
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The diff for this file is too large to render.
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1ai6/1ai6_ligand.mol2
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| 1 |
+
###
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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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| 6 |
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1ai6_ligand
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| 7 |
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18 18 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 C8 12.9090 37.8640 35.4810 C.2 1 4HP 0.0446
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| 14 |
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2 O1 13.4740 37.7640 36.5650 O.co2 1 4HP -0.5667
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| 15 |
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3 O2 12.1200 38.7990 35.2070 O.co2 1 4HP -0.5667
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| 16 |
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4 C7 13.1850 36.7680 34.4310 C.3 1 4HP 0.0285
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| 17 |
+
5 C1 11.9170 36.2180 33.8460 C.ar 1 4HP -0.0409
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| 18 |
+
6 C2 11.2130 35.1610 34.4330 C.ar 1 4HP -0.0671
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| 19 |
+
7 C3 10.0570 34.7350 33.8350 C.ar 1 4HP -0.0395
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| 20 |
+
8 C4 9.6580 35.3310 32.6360 C.ar 1 4HP 0.0807
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| 21 |
+
9 C5 10.3320 36.4010 32.0670 C.ar 1 4HP -0.0395
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| 22 |
+
10 C6 11.4970 36.8260 32.6900 C.ar 1 4HP -0.0671
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| 23 |
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11 O4 8.5270 34.8270 32.0260 O.3 1 4HP -0.3375
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| 24 |
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12 H1 13.7396 35.9481 34.9107 H 1 4HP 0.0567
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| 25 |
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13 H2 13.7929 37.1972 33.6209 H 1 4HP 0.0567
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| 26 |
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14 H3 11.5742 34.6902 35.3401 H 1 4HP 0.0533
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| 27 |
+
15 H4 9.4615 33.9486 34.2844 H 1 4HP 0.0526
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| 28 |
+
16 H5 9.9633 36.8865 31.1706 H 1 4HP 0.0526
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| 29 |
+
17 H6 12.0749 37.6379 32.2635 H 1 4HP 0.0533
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| 30 |
+
18 H7 7.8690 35.5098 31.9677 H 1 4HP 0.2459
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| 31 |
+
@<TRIPOS>BOND
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| 32 |
+
1 1 2 ar
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| 33 |
+
2 1 3 ar
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| 34 |
+
3 1 4 1
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| 35 |
+
4 4 5 1
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| 36 |
+
5 5 6 ar
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| 37 |
+
6 5 10 ar
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| 38 |
+
7 6 7 ar
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| 39 |
+
8 7 8 ar
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| 40 |
+
9 8 9 ar
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| 41 |
+
10 8 11 1
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| 42 |
+
11 9 10 ar
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| 43 |
+
12 4 12 1
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| 44 |
+
13 4 13 1
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| 45 |
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14 6 14 1
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| 46 |
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15 7 15 1
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| 47 |
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16 9 16 1
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| 48 |
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17 10 17 1
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| 49 |
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18 11 18 1
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| 50 |
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@<TRIPOS>SUBSTRUCTURE
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| 51 |
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1 4HP 1
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| 52 |
+
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1ai6/1ai6_ligand.sdf
ADDED
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| 1 |
+
1ai6_ligand
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| 2 |
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-I-interpret-
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| 3 |
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| 4 |
+
19 19 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
12.9090 37.8640 35.4810 C 0 0 0 0 0
|
| 6 |
+
13.4740 37.7640 36.5650 O 0 0 0 0 0
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| 7 |
+
12.1200 38.7990 35.2070 O 0 0 0 0 0
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| 8 |
+
13.1850 36.7680 34.4310 C 0 0 0 0 0
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| 9 |
+
11.9170 36.2180 33.8460 C 0 0 0 0 0
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| 10 |
+
11.2130 35.1610 34.4330 C 0 0 0 0 0
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| 11 |
+
10.0570 34.7350 33.8350 C 0 0 0 0 0
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| 12 |
+
9.6580 35.3310 32.6360 C 0 0 0 0 0
|
| 13 |
+
10.3320 36.4010 32.0670 C 0 0 0 0 0
|
| 14 |
+
11.4970 36.8260 32.6900 C 0 0 0 0 0
|
| 15 |
+
8.5270 34.8270 32.0260 O 0 0 0 0 0
|
| 16 |
+
11.7916 38.6871 34.3119 H 0 0 0 0 0
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| 17 |
+
13.7162 35.9522 34.9213 H 0 0 0 0 0
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| 18 |
+
13.7697 37.2089 33.6237 H 0 0 0 0 0
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| 19 |
+
11.5762 34.6876 35.3452 H 0 0 0 0 0
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| 20 |
+
9.4582 33.9442 34.2869 H 0 0 0 0 0
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| 21 |
+
9.9613 36.8892 31.1657 H 0 0 0 0 0
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| 22 |
+
12.0781 37.6424 32.2611 H 0 0 0 0 0
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| 23 |
+
8.3566 35.3151 31.2171 H 0 0 0 0 0
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| 24 |
+
1 2 2 0 0 0
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| 25 |
+
1 3 1 0 0 0
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| 26 |
+
1 4 1 0 0 0
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| 27 |
+
4 5 1 0 0 0
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| 28 |
+
5 6 4 0 0 0
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| 29 |
+
5 10 4 0 0 0
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| 30 |
+
6 7 4 0 0 0
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| 31 |
+
7 8 4 0 0 0
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| 32 |
+
8 9 4 0 0 0
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| 33 |
+
8 11 1 0 0 0
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| 34 |
+
9 10 4 0 0 0
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| 35 |
+
3 12 1 0 0 0
|
| 36 |
+
4 13 1 0 0 0
|
| 37 |
+
4 14 1 0 0 0
|
| 38 |
+
6 15 1 0 0 0
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| 39 |
+
7 16 1 0 0 0
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| 40 |
+
9 17 1 0 0 0
|
| 41 |
+
10 18 1 0 0 0
|
| 42 |
+
11 19 1 0 0 0
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| 43 |
+
M END
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| 44 |
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$$$$
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1ai6/1ai6_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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1ai6/1ai6_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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1apb/1apb_ligand.mol2
ADDED
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@@ -0,0 +1,62 @@
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:44 2018
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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
|
| 6 |
+
1apb_ligand
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| 7 |
+
23 23 1 0 0
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| 8 |
+
SMALL
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| 9 |
+
GAST_HUCK
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| 10 |
+
|
| 11 |
+
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| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 14.2590 56.4290 55.0020 C.3 1 FCB 0.1853
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| 14 |
+
2 C2 12.8940 56.9600 54.6440 C.3 1 FCB 0.1339
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| 15 |
+
3 C3 12.4620 56.2850 53.3440 C.3 1 FCB 0.1140
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| 16 |
+
4 C4 13.4770 56.4860 52.2310 C.3 1 FCB 0.1095
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| 17 |
+
5 C5 14.8130 55.9620 52.7210 C.3 1 FCB 0.0873
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| 18 |
+
6 C6 15.8950 56.1350 51.6700 C.3 1 FCB -0.0361
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| 19 |
+
7 O1 14.8690 57.0610 56.1230 O.3 1 FCB -0.3649
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| 20 |
+
8 O2 11.8910 56.6950 55.6320 O.3 1 FCB -0.3841
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| 21 |
+
9 O3 11.1250 56.6440 52.9780 O.3 1 FCB -0.3864
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| 22 |
+
10 O4 13.4710 57.8220 51.7090 O.3 1 FCB -0.3866
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| 23 |
+
11 O5 15.1850 56.6440 53.9280 O.3 1 FCB -0.3433
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| 24 |
+
12 H1 14.1609 55.3522 55.2039 H 1 FCB 0.0935
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| 25 |
+
13 H2 12.9651 58.0478 54.4968 H 1 FCB 0.0671
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| 26 |
+
14 H3 12.4429 55.2039 53.5462 H 1 FCB 0.0648
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| 27 |
+
15 H4 13.1752 55.8399 51.3935 H 1 FCB 0.0646
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| 28 |
+
16 H5 14.7085 54.8889 52.9388 H 1 FCB 0.0621
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| 29 |
+
17 H6 16.8480 55.7456 52.0574 H 1 FCB 0.0255
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| 30 |
+
18 H7 16.0057 57.2028 51.4300 H 1 FCB 0.0255
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| 31 |
+
19 H8 15.6153 55.5819 50.7612 H 1 FCB 0.0255
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| 32 |
+
20 H9 15.7120 56.6571 56.2929 H 1 FCB 0.2126
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| 33 |
+
21 H10 11.0587 57.0468 55.3390 H 1 FCB 0.2101
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| 34 |
+
22 H11 10.5451 56.4946 53.7154 H 1 FCB 0.2100
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| 35 |
+
23 H12 12.5909 58.0488 51.4324 H 1 FCB 0.2100
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| 36 |
+
@<TRIPOS>BOND
|
| 37 |
+
1 1 2 1
|
| 38 |
+
2 1 7 1
|
| 39 |
+
3 1 11 1
|
| 40 |
+
4 2 3 1
|
| 41 |
+
5 2 8 1
|
| 42 |
+
6 3 4 1
|
| 43 |
+
7 3 9 1
|
| 44 |
+
8 4 5 1
|
| 45 |
+
9 4 10 1
|
| 46 |
+
10 5 6 1
|
| 47 |
+
11 5 11 1
|
| 48 |
+
12 1 12 1
|
| 49 |
+
13 2 13 1
|
| 50 |
+
14 3 14 1
|
| 51 |
+
15 4 15 1
|
| 52 |
+
16 5 16 1
|
| 53 |
+
17 6 17 1
|
| 54 |
+
18 6 18 1
|
| 55 |
+
19 6 19 1
|
| 56 |
+
20 7 20 1
|
| 57 |
+
21 8 21 1
|
| 58 |
+
22 9 22 1
|
| 59 |
+
23 10 23 1
|
| 60 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 61 |
+
1 FCB 1
|
| 62 |
+
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1apb/1apb_ligand.sdf
ADDED
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| 1 |
+
1apb_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.2590 56.4290 55.0020 C 0 0 0 0 0
|
| 6 |
+
12.8940 56.9600 54.6440 C 0 0 0 0 0
|
| 7 |
+
12.4620 56.2850 53.3440 C 0 0 0 0 0
|
| 8 |
+
13.4770 56.4860 52.2310 C 0 0 0 0 0
|
| 9 |
+
14.8130 55.9620 52.7210 C 0 0 0 0 0
|
| 10 |
+
15.8950 56.1350 51.6700 C 0 0 0 0 0
|
| 11 |
+
14.8690 57.0610 56.1230 O 0 0 0 0 0
|
| 12 |
+
11.8910 56.6950 55.6320 O 0 0 0 0 0
|
| 13 |
+
11.1250 56.6440 52.9780 O 0 0 0 0 0
|
| 14 |
+
13.4710 57.8220 51.7090 O 0 0 0 0 0
|
| 15 |
+
15.1850 56.6440 53.9280 O 0 0 0 0 0
|
| 16 |
+
14.0717 55.3782 55.2232 H 0 0 0 0 0
|
| 17 |
+
12.9799 58.0434 54.5601 H 0 0 0 0 0
|
| 18 |
+
12.4397 55.2099 53.5222 H 0 0 0 0 0
|
| 19 |
+
13.2100 55.9064 51.3473 H 0 0 0 0 0
|
| 20 |
+
14.7094 54.8954 52.9201 H 0 0 0 0 0
|
| 21 |
+
16.0261 57.1958 51.4566 H 0 0 0 0 0
|
| 22 |
+
16.8313 55.7196 52.0425 H 0 0 0 0 0
|
| 23 |
+
15.6016 55.6134 50.7590 H 0 0 0 0 0
|
| 24 |
+
14.3038 56.9603 56.8924 H 0 0 0 0 0
|
| 25 |
+
12.1416 57.1107 56.4603 H 0 0 0 0 0
|
| 26 |
+
10.5389 56.4930 53.7232 H 0 0 0 0 0
|
| 27 |
+
12.5816 58.0511 51.4295 H 0 0 0 0 0
|
| 28 |
+
1 2 1 0 0 0
|
| 29 |
+
1 7 1 0 0 0
|
| 30 |
+
1 11 1 0 0 0
|
| 31 |
+
2 3 1 0 0 0
|
| 32 |
+
2 8 1 0 0 0
|
| 33 |
+
3 4 1 0 0 0
|
| 34 |
+
3 9 1 0 0 0
|
| 35 |
+
4 5 1 0 0 0
|
| 36 |
+
4 10 1 0 0 0
|
| 37 |
+
5 6 1 0 0 0
|
| 38 |
+
5 11 1 0 0 0
|
| 39 |
+
1 12 1 0 0 0
|
| 40 |
+
2 13 1 0 0 0
|
| 41 |
+
3 14 1 0 0 0
|
| 42 |
+
4 15 1 0 0 0
|
| 43 |
+
5 16 1 0 0 0
|
| 44 |
+
6 17 1 0 0 0
|
| 45 |
+
6 18 1 0 0 0
|
| 46 |
+
6 19 1 0 0 0
|
| 47 |
+
7 20 1 0 0 0
|
| 48 |
+
8 21 1 0 0 0
|
| 49 |
+
9 22 1 0 0 0
|
| 50 |
+
10 23 1 0 0 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
1apb/1apb_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1apb/1apb_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1at5/1at5_ligand.mol2
ADDED
|
@@ -0,0 +1,186 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 Fri Nov 18 12:17:41 2016
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1at5_ligand
|
| 7 |
+
84 86 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 0.9260 26.6220 35.5900 C.3 1 MOL 0.1854
|
| 14 |
+
2 C2 0.6330 26.1320 37.0110 C.3 1 MOL 0.1210
|
| 15 |
+
3 C3 -0.7300 26.6860 37.4410 C.3 1 MOL 0.1111
|
| 16 |
+
4 C4 -0.6860 28.2190 37.3700 C.3 1 MOL 0.1116
|
| 17 |
+
5 C5 -0.3460 28.6190 35.9250 C.3 1 MOL 0.1130
|
| 18 |
+
6 C6 -0.2800 30.1110 35.6720 C.3 1 MOL 0.0730
|
| 19 |
+
7 C7 1.6700 24.0010 37.5250 C.2 1 MOL 0.1733
|
| 20 |
+
8 C8 1.5600 22.4830 37.5320 C.3 1 MOL 0.0257
|
| 21 |
+
9 N2 0.6250 24.6800 37.0490 N.am 1 MOL -0.2766
|
| 22 |
+
10 O3 -1.0590 26.2490 38.7530 O.3 1 MOL -0.3867
|
| 23 |
+
11 O4 -1.9450 28.7700 37.7500 O.3 1 MOL -0.3865
|
| 24 |
+
12 O5 0.9300 28.0560 35.5420 O.3 1 MOL -0.3408
|
| 25 |
+
13 O6 -0.3580 30.3870 34.2790 O.3 1 MOL -0.3924
|
| 26 |
+
14 O7 2.6990 24.5420 37.9310 O.2 1 MOL -0.3974
|
| 27 |
+
15 C1 4.2690 26.1440 31.5340 C.3 1 MOL 0.1854
|
| 28 |
+
16 C2 4.0870 27.4930 32.2300 C.3 1 MOL 0.1210
|
| 29 |
+
17 C3 3.6500 27.3550 33.6720 C.3 1 MOL 0.1114
|
| 30 |
+
18 C4 2.4750 26.4070 33.7800 C.3 1 MOL 0.1181
|
| 31 |
+
19 C5 2.7900 25.0840 33.0970 C.3 1 MOL 0.1134
|
| 32 |
+
20 C6 1.6000 24.1390 33.1280 C.3 1 MOL 0.0730
|
| 33 |
+
21 C7 5.5030 29.2310 31.3310 C.2 1 MOL 0.1733
|
| 34 |
+
22 C8 6.8410 29.9610 31.3530 C.3 1 MOL 0.0257
|
| 35 |
+
23 N2 5.3340 28.2350 32.1960 N.am 1 MOL -0.2766
|
| 36 |
+
24 O3 3.2610 28.6340 34.1330 O.3 1 MOL -0.3867
|
| 37 |
+
25 O4 2.1680 26.1770 35.1690 O.3 1 MOL -0.3404
|
| 38 |
+
26 O5 3.1200 25.3070 31.7140 O.3 1 MOL -0.3408
|
| 39 |
+
27 O6 0.4600 24.7360 32.5200 O.3 1 MOL -0.3924
|
| 40 |
+
28 O7 4.6300 29.5780 30.5350 O.2 1 MOL -0.3974
|
| 41 |
+
29 C1 5.9260 24.7590 26.6890 C.3 1 MOL 0.1823
|
| 42 |
+
30 C2 4.6300 24.1040 27.1640 C.3 1 MOL 0.1208
|
| 43 |
+
31 C3 3.9680 24.9500 28.2640 C.3 1 MOL 0.1114
|
| 44 |
+
32 C4 4.9780 25.3730 29.3480 C.3 1 MOL 0.1181
|
| 45 |
+
33 C5 6.2350 25.9460 28.7180 C.3 1 MOL 0.1133
|
| 46 |
+
34 C6 7.3220 26.2930 29.7270 C.3 1 MOL 0.0730
|
| 47 |
+
35 C7 3.4690 22.7380 25.5340 C.2 1 MOL 0.1733
|
| 48 |
+
36 C8 2.5500 22.6760 24.3250 C.3 1 MOL 0.0257
|
| 49 |
+
37 N2 3.7370 23.9470 26.0230 N.am 1 MOL -0.2766
|
| 50 |
+
38 O1 6.5800 23.9010 25.8170 O.3 1 MOL -0.3651
|
| 51 |
+
39 O3 2.9460 24.1850 28.8720 O.3 1 MOL -0.3867
|
| 52 |
+
40 O4 4.3920 26.3860 30.1760 O.3 1 MOL -0.3404
|
| 53 |
+
41 O5 6.7890 24.9900 27.7970 O.3 1 MOL -0.3409
|
| 54 |
+
42 O6 7.9360 25.1220 30.2510 O.3 1 MOL -0.3924
|
| 55 |
+
43 O7 3.8820 21.6970 26.0510 O.2 1 MOL -0.3974
|
| 56 |
+
44 H1 0.1502 26.2356 34.9127 H 1 MOL 0.0935
|
| 57 |
+
45 H2 1.4106 26.5042 37.6942 H 1 MOL 0.0633
|
| 58 |
+
46 H3 -1.5001 26.3188 36.7467 H 1 MOL 0.0645
|
| 59 |
+
47 H4 0.0921 28.5966 38.0497 H 1 MOL 0.0647
|
| 60 |
+
48 H5 -1.1289 28.2008 35.2753 H 1 MOL 0.0647
|
| 61 |
+
49 H6 0.6697 30.5026 36.0653 H 1 MOL 0.0584
|
| 62 |
+
50 H7 -1.1198 30.6021 36.1853 H 1 MOL 0.0584
|
| 63 |
+
51 H8 2.4826 22.0505 37.9463 H 1 MOL 0.0467
|
| 64 |
+
52 H9 1.4151 22.1211 36.5034 H 1 MOL 0.0467
|
| 65 |
+
53 H10 0.7029 22.1803 38.1514 H 1 MOL 0.0467
|
| 66 |
+
54 H11 -0.1750 24.1824 36.7137 H 1 MOL 0.1857
|
| 67 |
+
55 H12 -1.9114 26.5913 38.9951 H 1 MOL 0.2100
|
| 68 |
+
56 H13 -2.1438 28.5162 38.6437 H 1 MOL 0.2100
|
| 69 |
+
57 H14 -0.3151 31.3259 34.1404 H 1 MOL 0.2095
|
| 70 |
+
58 H15 5.1661 25.6399 31.9225 H 1 MOL 0.0935
|
| 71 |
+
59 H16 3.3170 28.0594 31.6856 H 1 MOL 0.0633
|
| 72 |
+
60 H17 4.4851 26.9747 34.2786 H 1 MOL 0.0645
|
| 73 |
+
61 H18 1.6024 26.8625 33.2890 H 1 MOL 0.0650
|
| 74 |
+
62 H19 3.6422 24.6144 33.6101 H 1 MOL 0.0647
|
| 75 |
+
63 H20 1.3628 23.8930 34.1736 H 1 MOL 0.0584
|
| 76 |
+
64 H21 1.8573 23.2182 32.5839 H 1 MOL 0.0584
|
| 77 |
+
65 H22 6.8387 30.7538 30.5905 H 1 MOL 0.0467
|
| 78 |
+
66 H23 7.6511 29.2484 31.1385 H 1 MOL 0.0467
|
| 79 |
+
67 H24 6.9988 30.4076 32.3458 H 1 MOL 0.0467
|
| 80 |
+
68 H25 6.0714 27.9956 32.8276 H 1 MOL 0.1857
|
| 81 |
+
69 H26 2.9836 28.5718 35.0395 H 1 MOL 0.2100
|
| 82 |
+
70 H27 0.6590 24.9471 31.6154 H 1 MOL 0.2095
|
| 83 |
+
71 H28 5.6978 25.7098 26.1852 H 1 MOL 0.0932
|
| 84 |
+
72 H29 4.8609 23.1107 27.5763 H 1 MOL 0.0633
|
| 85 |
+
73 H30 3.5329 25.8518 27.8086 H 1 MOL 0.0645
|
| 86 |
+
74 H31 5.2404 24.4978 29.9604 H 1 MOL 0.0650
|
| 87 |
+
75 H32 5.9589 26.8606 28.1729 H 1 MOL 0.0647
|
| 88 |
+
76 H33 6.8738 26.8629 30.5542 H 1 MOL 0.0584
|
| 89 |
+
77 H34 8.0879 26.9074 29.2311 H 1 MOL 0.0584
|
| 90 |
+
78 H35 2.4112 21.6273 24.0234 H 1 MOL 0.0467
|
| 91 |
+
79 H36 2.9986 23.2402 23.4941 H 1 MOL 0.0467
|
| 92 |
+
80 H37 1.5751 23.1155 24.5825 H 1 MOL 0.0467
|
| 93 |
+
81 H38 3.3219 24.7544 25.6037 H 1 MOL 0.1857
|
| 94 |
+
82 H39 7.3904 24.3032 25.5271 H 1 MOL 0.2126
|
| 95 |
+
83 H40 2.5102 24.7096 29.5333 H 1 MOL 0.2100
|
| 96 |
+
84 H41 8.3290 24.6274 29.5416 H 1 MOL 0.2095
|
| 97 |
+
@<TRIPOS>BOND
|
| 98 |
+
1 1 2 1
|
| 99 |
+
2 1 12 1
|
| 100 |
+
3 25 1 1
|
| 101 |
+
4 2 3 1
|
| 102 |
+
5 2 9 1
|
| 103 |
+
6 3 4 1
|
| 104 |
+
7 3 10 1
|
| 105 |
+
8 5 4 1
|
| 106 |
+
9 4 11 1
|
| 107 |
+
10 5 6 1
|
| 108 |
+
11 12 5 1
|
| 109 |
+
12 6 13 1
|
| 110 |
+
13 7 8 1
|
| 111 |
+
14 9 7 am
|
| 112 |
+
15 7 14 2
|
| 113 |
+
16 15 16 1
|
| 114 |
+
17 15 26 1
|
| 115 |
+
18 40 15 1
|
| 116 |
+
19 16 17 1
|
| 117 |
+
20 16 23 1
|
| 118 |
+
21 17 18 1
|
| 119 |
+
22 17 24 1
|
| 120 |
+
23 19 18 1
|
| 121 |
+
24 18 25 1
|
| 122 |
+
25 19 20 1
|
| 123 |
+
26 26 19 1
|
| 124 |
+
27 20 27 1
|
| 125 |
+
28 21 22 1
|
| 126 |
+
29 23 21 am
|
| 127 |
+
30 21 28 2
|
| 128 |
+
31 30 29 1
|
| 129 |
+
32 29 38 1
|
| 130 |
+
33 29 41 1
|
| 131 |
+
34 30 31 1
|
| 132 |
+
35 37 30 1
|
| 133 |
+
36 31 32 1
|
| 134 |
+
37 31 39 1
|
| 135 |
+
38 32 33 1
|
| 136 |
+
39 32 40 1
|
| 137 |
+
40 33 34 1
|
| 138 |
+
41 41 33 1
|
| 139 |
+
42 34 42 1
|
| 140 |
+
43 35 36 1
|
| 141 |
+
44 35 37 am
|
| 142 |
+
45 35 43 2
|
| 143 |
+
46 1 44 1
|
| 144 |
+
47 2 45 1
|
| 145 |
+
48 3 46 1
|
| 146 |
+
49 4 47 1
|
| 147 |
+
50 5 48 1
|
| 148 |
+
51 6 49 1
|
| 149 |
+
52 6 50 1
|
| 150 |
+
53 8 51 1
|
| 151 |
+
54 8 52 1
|
| 152 |
+
55 8 53 1
|
| 153 |
+
56 9 54 1
|
| 154 |
+
57 10 55 1
|
| 155 |
+
58 11 56 1
|
| 156 |
+
59 13 57 1
|
| 157 |
+
60 15 58 1
|
| 158 |
+
61 16 59 1
|
| 159 |
+
62 17 60 1
|
| 160 |
+
63 18 61 1
|
| 161 |
+
64 19 62 1
|
| 162 |
+
65 20 63 1
|
| 163 |
+
66 20 64 1
|
| 164 |
+
67 22 65 1
|
| 165 |
+
68 22 66 1
|
| 166 |
+
69 22 67 1
|
| 167 |
+
70 23 68 1
|
| 168 |
+
71 24 69 1
|
| 169 |
+
72 27 70 1
|
| 170 |
+
73 29 71 1
|
| 171 |
+
74 30 72 1
|
| 172 |
+
75 31 73 1
|
| 173 |
+
76 32 74 1
|
| 174 |
+
77 33 75 1
|
| 175 |
+
78 34 76 1
|
| 176 |
+
79 34 77 1
|
| 177 |
+
80 36 78 1
|
| 178 |
+
81 36 79 1
|
| 179 |
+
82 36 80 1
|
| 180 |
+
83 37 81 1
|
| 181 |
+
84 38 82 1
|
| 182 |
+
85 39 83 1
|
| 183 |
+
86 42 84 1
|
| 184 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 185 |
+
1 MOL 1
|
| 186 |
+
|
1at5/1at5_ligand.sdf
ADDED
|
@@ -0,0 +1,176 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1at5_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
84 86 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.9260 26.6220 35.5900 C 0 0 0 0 0
|
| 6 |
+
0.6330 26.1320 37.0110 C 0 0 0 0 0
|
| 7 |
+
-0.7300 26.6860 37.4410 C 0 0 0 0 0
|
| 8 |
+
-0.6860 28.2190 37.3700 C 0 0 0 0 0
|
| 9 |
+
-0.3460 28.6190 35.9250 C 0 0 0 0 0
|
| 10 |
+
-0.2800 30.1110 35.6720 C 0 0 0 0 0
|
| 11 |
+
1.6700 24.0010 37.5250 C 0 0 0 0 0
|
| 12 |
+
1.5600 22.4830 37.5320 C 0 0 0 0 0
|
| 13 |
+
0.6250 24.6800 37.0490 N 0 0 0 0 0
|
| 14 |
+
-1.0590 26.2490 38.7530 O 0 0 0 0 0
|
| 15 |
+
-1.9450 28.7700 37.7500 O 0 0 0 0 0
|
| 16 |
+
0.9300 28.0560 35.5420 O 0 0 0 0 0
|
| 17 |
+
-0.3580 30.3870 34.2790 O 0 0 0 0 0
|
| 18 |
+
2.6990 24.5420 37.9310 O 0 0 0 0 0
|
| 19 |
+
4.2690 26.1440 31.5340 C 0 0 0 0 0
|
| 20 |
+
4.0870 27.4930 32.2300 C 0 0 0 0 0
|
| 21 |
+
3.6500 27.3550 33.6720 C 0 0 0 0 0
|
| 22 |
+
2.4750 26.4070 33.7800 C 0 0 0 0 0
|
| 23 |
+
2.7900 25.0840 33.0970 C 0 0 0 0 0
|
| 24 |
+
1.6000 24.1390 33.1280 C 0 0 0 0 0
|
| 25 |
+
5.5030 29.2310 31.3310 C 0 0 0 0 0
|
| 26 |
+
6.8410 29.9610 31.3530 C 0 0 0 0 0
|
| 27 |
+
5.3340 28.2350 32.1960 N 0 0 0 0 0
|
| 28 |
+
3.2610 28.6340 34.1330 O 0 0 0 0 0
|
| 29 |
+
2.1680 26.1770 35.1690 O 0 0 0 0 0
|
| 30 |
+
3.1200 25.3070 31.7140 O 0 0 0 0 0
|
| 31 |
+
0.4600 24.7360 32.5200 O 0 0 0 0 0
|
| 32 |
+
4.6300 29.5780 30.5350 O 0 0 0 0 0
|
| 33 |
+
5.9260 24.7590 26.6890 C 0 0 0 0 0
|
| 34 |
+
4.6300 24.1040 27.1640 C 0 0 0 0 0
|
| 35 |
+
3.9680 24.9500 28.2640 C 0 0 0 0 0
|
| 36 |
+
4.9780 25.3730 29.3480 C 0 0 0 0 0
|
| 37 |
+
6.2350 25.9460 28.7180 C 0 0 0 0 0
|
| 38 |
+
7.3220 26.2930 29.7270 C 0 0 0 0 0
|
| 39 |
+
3.4690 22.7380 25.5340 C 0 0 0 0 0
|
| 40 |
+
2.5500 22.6760 24.3250 C 0 0 0 0 0
|
| 41 |
+
3.7370 23.9470 26.0230 N 0 0 0 0 0
|
| 42 |
+
6.5800 23.9010 25.8170 O 0 0 0 0 0
|
| 43 |
+
2.9460 24.1850 28.8720 O 0 0 0 0 0
|
| 44 |
+
4.3920 26.3860 30.1760 O 0 0 0 0 0
|
| 45 |
+
6.7890 24.9900 27.7970 O 0 0 0 0 0
|
| 46 |
+
7.9360 25.1220 30.2510 O 0 0 0 0 0
|
| 47 |
+
3.8820 21.6970 26.0510 O 0 0 0 0 0
|
| 48 |
+
0.1455 26.2274 34.9394 H 0 0 0 0 0
|
| 49 |
+
1.4067 26.4821 37.6943 H 0 0 0 0 0
|
| 50 |
+
-1.5036 26.3144 36.7690 H 0 0 0 0 0
|
| 51 |
+
0.0689 28.6038 38.0557 H 0 0 0 0 0
|
| 52 |
+
-1.1708 28.2263 35.3303 H 0 0 0 0 0
|
| 53 |
+
0.6666 30.4924 36.0549 H 0 0 0 0 0
|
| 54 |
+
-1.1193 30.5917 36.1746 H 0 0 0 0 0
|
| 55 |
+
2.3471 22.0601 36.9077 H 0 0 0 0 0
|
| 56 |
+
1.6681 22.1169 38.5530 H 0 0 0 0 0
|
| 57 |
+
0.5863 22.1887 37.1403 H 0 0 0 0 0
|
| 58 |
+
-0.1910 24.1725 36.7070 H 0 0 0 0 0
|
| 59 |
+
-1.0807 25.2895 38.7734 H 0 0 0 0 0
|
| 60 |
+
-2.1458 28.5135 38.6530 H 0 0 0 0 0
|
| 61 |
+
-0.3146 31.3357 34.1390 H 0 0 0 0 0
|
| 62 |
+
5.1434 25.6470 31.9541 H 0 0 0 0 0
|
| 63 |
+
3.3010 28.0201 31.6892 H 0 0 0 0 0
|
| 64 |
+
4.4703 26.9577 34.2698 H 0 0 0 0 0
|
| 65 |
+
1.6147 26.8567 33.2843 H 0 0 0 0 0
|
| 66 |
+
3.6265 24.6413 33.6378 H 0 0 0 0 0
|
| 67 |
+
1.3626 23.9089 34.1667 H 0 0 0 0 0
|
| 68 |
+
1.8570 23.2342 32.5772 H 0 0 0 0 0
|
| 69 |
+
7.3189 29.8706 30.3775 H 0 0 0 0 0
|
| 70 |
+
6.6753 31.0138 31.5817 H 0 0 0 0 0
|
| 71 |
+
7.4822 29.5188 32.1155 H 0 0 0 0 0
|
| 72 |
+
6.0862 27.9908 32.8402 H 0 0 0 0 0
|
| 73 |
+
2.9790 28.5708 35.0485 H 0 0 0 0 0
|
| 74 |
+
-0.2768 24.1215 32.5517 H 0 0 0 0 0
|
| 75 |
+
5.6816 25.7012 26.1984 H 0 0 0 0 0
|
| 76 |
+
4.8492 23.1246 27.5893 H 0 0 0 0 0
|
| 77 |
+
3.5667 25.8521 27.8022 H 0 0 0 0 0
|
| 78 |
+
5.2352 24.4923 29.9365 H 0 0 0 0 0
|
| 79 |
+
5.9284 26.8676 28.2233 H 0 0 0 0 0
|
| 80 |
+
6.8671 26.8436 30.5504 H 0 0 0 0 0
|
| 81 |
+
8.0842 26.8882 29.2240 H 0 0 0 0 0
|
| 82 |
+
3.0583 22.1609 23.5099 H 0 0 0 0 0
|
| 83 |
+
1.6415 22.1344 24.5882 H 0 0 0 0 0
|
| 84 |
+
2.2935 23.6884 24.0129 H 0 0 0 0 0
|
| 85 |
+
3.3136 24.7706 25.5953 H 0 0 0 0 0
|
| 86 |
+
7.3947 24.3109 25.5174 H 0 0 0 0 0
|
| 87 |
+
2.5258 24.7047 29.5611 H 0 0 0 0 0
|
| 88 |
+
8.6146 25.3729 30.8820 H 0 0 0 0 0
|
| 89 |
+
1 2 1 0 0 0
|
| 90 |
+
1 12 1 0 0 0
|
| 91 |
+
25 1 1 0 0 0
|
| 92 |
+
2 3 1 0 0 0
|
| 93 |
+
2 9 1 0 0 0
|
| 94 |
+
3 4 1 0 0 0
|
| 95 |
+
3 10 1 0 0 0
|
| 96 |
+
5 4 1 0 0 0
|
| 97 |
+
4 11 1 0 0 0
|
| 98 |
+
5 6 1 0 0 0
|
| 99 |
+
12 5 1 0 0 0
|
| 100 |
+
6 13 1 0 0 0
|
| 101 |
+
7 8 1 0 0 0
|
| 102 |
+
9 7 1 0 0 0
|
| 103 |
+
7 14 2 0 0 0
|
| 104 |
+
15 16 1 0 0 0
|
| 105 |
+
15 26 1 0 0 0
|
| 106 |
+
40 15 1 0 0 0
|
| 107 |
+
16 17 1 0 0 0
|
| 108 |
+
16 23 1 0 0 0
|
| 109 |
+
17 18 1 0 0 0
|
| 110 |
+
17 24 1 0 0 0
|
| 111 |
+
19 18 1 0 0 0
|
| 112 |
+
18 25 1 0 0 0
|
| 113 |
+
19 20 1 0 0 0
|
| 114 |
+
26 19 1 0 0 0
|
| 115 |
+
20 27 1 0 0 0
|
| 116 |
+
21 22 1 0 0 0
|
| 117 |
+
23 21 1 0 0 0
|
| 118 |
+
21 28 2 0 0 0
|
| 119 |
+
30 29 1 0 0 0
|
| 120 |
+
29 38 1 0 0 0
|
| 121 |
+
29 41 1 0 0 0
|
| 122 |
+
30 31 1 0 0 0
|
| 123 |
+
37 30 1 0 0 0
|
| 124 |
+
31 32 1 0 0 0
|
| 125 |
+
31 39 1 0 0 0
|
| 126 |
+
32 33 1 0 0 0
|
| 127 |
+
32 40 1 0 0 0
|
| 128 |
+
33 34 1 0 0 0
|
| 129 |
+
41 33 1 0 0 0
|
| 130 |
+
34 42 1 0 0 0
|
| 131 |
+
35 36 1 0 0 0
|
| 132 |
+
35 37 1 0 0 0
|
| 133 |
+
35 43 2 0 0 0
|
| 134 |
+
1 44 1 0 0 0
|
| 135 |
+
2 45 1 0 0 0
|
| 136 |
+
3 46 1 0 0 0
|
| 137 |
+
4 47 1 0 0 0
|
| 138 |
+
5 48 1 0 0 0
|
| 139 |
+
6 49 1 0 0 0
|
| 140 |
+
6 50 1 0 0 0
|
| 141 |
+
8 51 1 0 0 0
|
| 142 |
+
8 52 1 0 0 0
|
| 143 |
+
8 53 1 0 0 0
|
| 144 |
+
9 54 1 0 0 0
|
| 145 |
+
10 55 1 0 0 0
|
| 146 |
+
11 56 1 0 0 0
|
| 147 |
+
13 57 1 0 0 0
|
| 148 |
+
15 58 1 0 0 0
|
| 149 |
+
16 59 1 0 0 0
|
| 150 |
+
17 60 1 0 0 0
|
| 151 |
+
18 61 1 0 0 0
|
| 152 |
+
19 62 1 0 0 0
|
| 153 |
+
20 63 1 0 0 0
|
| 154 |
+
20 64 1 0 0 0
|
| 155 |
+
22 65 1 0 0 0
|
| 156 |
+
22 66 1 0 0 0
|
| 157 |
+
22 67 1 0 0 0
|
| 158 |
+
23 68 1 0 0 0
|
| 159 |
+
24 69 1 0 0 0
|
| 160 |
+
27 70 1 0 0 0
|
| 161 |
+
29 71 1 0 0 0
|
| 162 |
+
30 72 1 0 0 0
|
| 163 |
+
31 73 1 0 0 0
|
| 164 |
+
32 74 1 0 0 0
|
| 165 |
+
33 75 1 0 0 0
|
| 166 |
+
34 76 1 0 0 0
|
| 167 |
+
34 77 1 0 0 0
|
| 168 |
+
36 78 1 0 0 0
|
| 169 |
+
36 79 1 0 0 0
|
| 170 |
+
36 80 1 0 0 0
|
| 171 |
+
37 81 1 0 0 0
|
| 172 |
+
38 82 1 0 0 0
|
| 173 |
+
39 83 1 0 0 0
|
| 174 |
+
42 84 1 0 0 0
|
| 175 |
+
M END
|
| 176 |
+
$$$$
|
1at5/1at5_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1000 @@
|
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|
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|
|
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N LYS A 1 3.299 9.878 10.446 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA LYS A 1 2.279 10.444 9.568 1.00 0.00 C
|
| 4 |
+
ATOM 3 C LYS A 1 2.419 11.961 9.469 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB LYS A 1 0.880 10.079 10.065 1.00 0.00 C
|
| 6 |
+
ATOM 5 O LYS A 1 2.604 12.639 10.481 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG LYS A 1 -0.248 10.700 9.253 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD LYS A 1 -1.605 10.150 9.670 1.00 0.00 C
|
| 9 |
+
ATOM 8 CE LYS A 1 -2.732 10.755 8.843 1.00 0.00 C
|
| 10 |
+
ATOM 9 NZ LYS A 1 -3.968 9.918 8.895 1.00 0.00 N
|
| 11 |
+
ATOM 10 N VAL A 2 2.419 12.432 8.207 1.00 0.00 N
|
| 12 |
+
ATOM 11 CA VAL A 2 2.269 13.856 7.935 1.00 0.00 C
|
| 13 |
+
ATOM 12 C VAL A 2 0.871 14.134 7.387 1.00 0.00 C
|
| 14 |
+
ATOM 13 CB VAL A 2 3.341 14.361 6.942 1.00 0.00 C
|
| 15 |
+
ATOM 14 O VAL A 2 0.496 13.615 6.334 1.00 0.00 O
|
| 16 |
+
ATOM 15 CG1 VAL A 2 3.162 15.852 6.665 1.00 0.00 C
|
| 17 |
+
ATOM 16 CG2 VAL A 2 4.742 14.079 7.481 1.00 0.00 C
|
| 18 |
+
ATOM 17 N PHE A 3 0.101 14.896 8.156 1.00 0.00 N
|
| 19 |
+
ATOM 18 CA PHE A 3 -1.272 15.169 7.754 1.00 0.00 C
|
| 20 |
+
ATOM 19 C PHE A 3 -1.315 16.222 6.653 1.00 0.00 C
|
| 21 |
+
ATOM 20 CB PHE A 3 -2.105 15.630 8.954 1.00 0.00 C
|
| 22 |
+
ATOM 21 O PHE A 3 -0.447 17.096 6.589 1.00 0.00 O
|
| 23 |
+
ATOM 22 CG PHE A 3 -2.567 14.506 9.841 1.00 0.00 C
|
| 24 |
+
ATOM 23 CD1 PHE A 3 -3.776 13.866 9.603 1.00 0.00 C
|
| 25 |
+
ATOM 24 CD2 PHE A 3 -1.789 14.089 10.913 1.00 0.00 C
|
| 26 |
+
ATOM 25 CE1 PHE A 3 -4.205 12.824 10.422 1.00 0.00 C
|
| 27 |
+
ATOM 26 CE2 PHE A 3 -2.212 13.049 11.737 1.00 0.00 C
|
| 28 |
+
ATOM 27 CZ PHE A 3 -3.421 12.418 11.490 1.00 0.00 C
|
| 29 |
+
ATOM 28 N GLY A 4 -2.280 16.023 5.749 1.00 0.00 N
|
| 30 |
+
ATOM 29 CA GLY A 4 -2.740 17.191 5.015 1.00 0.00 C
|
| 31 |
+
ATOM 30 C GLY A 4 -3.500 18.178 5.880 1.00 0.00 C
|
| 32 |
+
ATOM 31 O GLY A 4 -4.079 17.801 6.900 1.00 0.00 O
|
| 33 |
+
ATOM 32 N ARG A 5 -3.588 19.412 5.382 1.00 0.00 N
|
| 34 |
+
ATOM 33 CA ARG A 5 -4.218 20.489 6.141 1.00 0.00 C
|
| 35 |
+
ATOM 34 C ARG A 5 -5.670 20.154 6.464 1.00 0.00 C
|
| 36 |
+
ATOM 35 CB ARG A 5 -4.143 21.807 5.367 1.00 0.00 C
|
| 37 |
+
ATOM 36 O ARG A 5 -6.072 20.170 7.629 1.00 0.00 O
|
| 38 |
+
ATOM 37 CG ARG A 5 -4.763 22.986 6.098 1.00 0.00 C
|
| 39 |
+
ATOM 38 CD ARG A 5 -4.746 24.250 5.248 1.00 0.00 C
|
| 40 |
+
ATOM 39 NE ARG A 5 -5.509 24.080 4.015 1.00 0.00 N
|
| 41 |
+
ATOM 40 NH1 ARG A 5 -7.558 24.546 4.977 1.00 0.00 N
|
| 42 |
+
ATOM 41 NH2 ARG A 5 -7.422 24.047 2.743 1.00 0.00 N
|
| 43 |
+
ATOM 42 CZ ARG A 5 -6.828 24.225 3.914 1.00 0.00 C
|
| 44 |
+
ATOM 43 N CYS A 6 -6.448 19.809 5.519 1.00 0.00 N
|
| 45 |
+
ATOM 44 CA CYS A 6 -7.862 19.513 5.717 1.00 0.00 C
|
| 46 |
+
ATOM 45 C CYS A 6 -8.044 18.182 6.439 1.00 0.00 C
|
| 47 |
+
ATOM 46 CB CYS A 6 -8.596 19.481 4.378 1.00 0.00 C
|
| 48 |
+
ATOM 47 O CYS A 6 -8.978 18.020 7.226 1.00 0.00 O
|
| 49 |
+
ATOM 48 SG CYS A 6 -8.866 21.115 3.658 1.00 0.00 S
|
| 50 |
+
ATOM 49 N GLU A 7 -7.147 17.262 6.165 1.00 0.00 N
|
| 51 |
+
ATOM 50 CA GLU A 7 -7.199 15.994 6.885 1.00 0.00 C
|
| 52 |
+
ATOM 51 C GLU A 7 -6.989 16.200 8.383 1.00 0.00 C
|
| 53 |
+
ATOM 52 CB GLU A 7 -6.154 15.020 6.335 1.00 0.00 C
|
| 54 |
+
ATOM 53 O GLU A 7 -7.701 15.616 9.201 1.00 0.00 O
|
| 55 |
+
ATOM 54 CG GLU A 7 -6.252 13.619 6.922 1.00 0.00 C
|
| 56 |
+
ATOM 55 CD GLU A 7 -5.090 12.720 6.525 1.00 0.00 C
|
| 57 |
+
ATOM 56 OE1 GLU A 7 -4.169 13.195 5.821 1.00 0.00 O
|
| 58 |
+
ATOM 57 OE2 GLU A 7 -5.102 11.533 6.919 1.00 0.00 O
|
| 59 |
+
ATOM 58 N LEU A 8 -6.007 17.003 8.723 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA LEU A 8 -5.749 17.299 10.128 1.00 0.00 C
|
| 61 |
+
ATOM 60 C LEU A 8 -6.929 18.035 10.754 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB LEU A 8 -4.474 18.135 10.275 1.00 0.00 C
|
| 63 |
+
ATOM 62 O LEU A 8 -7.324 17.736 11.884 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG LEU A 8 -4.083 18.528 11.701 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD1 LEU A 8 -3.903 17.284 12.563 1.00 0.00 C
|
| 66 |
+
ATOM 65 CD2 LEU A 8 -2.811 19.369 11.692 1.00 0.00 C
|
| 67 |
+
ATOM 66 N ALA A 9 -7.518 19.031 10.009 1.00 0.00 N
|
| 68 |
+
ATOM 67 CA ALA A 9 -8.685 19.753 10.511 1.00 0.00 C
|
| 69 |
+
ATOM 68 C ALA A 9 -9.821 18.791 10.847 1.00 0.00 C
|
| 70 |
+
ATOM 69 CB ALA A 9 -9.151 20.787 9.489 1.00 0.00 C
|
| 71 |
+
ATOM 70 O ALA A 9 -10.438 18.896 11.909 1.00 0.00 O
|
| 72 |
+
ATOM 71 N ALA A 10 -10.063 17.837 9.978 1.00 0.00 N
|
| 73 |
+
ATOM 72 CA ALA A 10 -11.124 16.855 10.187 1.00 0.00 C
|
| 74 |
+
ATOM 73 C ALA A 10 -10.822 15.968 11.392 1.00 0.00 C
|
| 75 |
+
ATOM 74 CB ALA A 10 -11.311 16.000 8.936 1.00 0.00 C
|
| 76 |
+
ATOM 75 O ALA A 10 -11.713 15.668 12.189 1.00 0.00 O
|
| 77 |
+
ATOM 76 N ALA A 11 -9.595 15.525 11.487 1.00 0.00 N
|
| 78 |
+
ATOM 77 CA ALA A 11 -9.201 14.684 12.615 1.00 0.00 C
|
| 79 |
+
ATOM 78 C ALA A 11 -9.356 15.431 13.936 1.00 0.00 C
|
| 80 |
+
ATOM 79 CB ALA A 11 -7.762 14.205 12.443 1.00 0.00 C
|
| 81 |
+
ATOM 80 O ALA A 11 -9.869 14.879 14.912 1.00 0.00 O
|
| 82 |
+
ATOM 81 N MET A 12 -8.913 16.654 13.994 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA MET A 12 -9.022 17.448 15.215 1.00 0.00 C
|
| 84 |
+
ATOM 83 C MET A 12 -10.483 17.711 15.566 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB MET A 12 -8.273 18.774 15.063 1.00 0.00 C
|
| 86 |
+
ATOM 85 O MET A 12 -10.855 17.704 16.739 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG MET A 12 -6.760 18.631 15.099 1.00 0.00 C
|
| 88 |
+
ATOM 87 SD MET A 12 -5.898 20.237 14.893 1.00 0.00 S
|
| 89 |
+
ATOM 88 CE MET A 12 -4.188 19.727 15.220 1.00 0.00 C
|
| 90 |
+
ATOM 89 N LYS A 13 -11.307 17.946 14.552 1.00 0.00 N
|
| 91 |
+
ATOM 90 CA LYS A 13 -12.741 18.103 14.781 1.00 0.00 C
|
| 92 |
+
ATOM 91 C LYS A 13 -13.344 16.835 15.378 1.00 0.00 C
|
| 93 |
+
ATOM 92 CB LYS A 13 -13.457 18.460 13.477 1.00 0.00 C
|
| 94 |
+
ATOM 93 O LYS A 13 -14.094 16.899 16.355 1.00 0.00 O
|
| 95 |
+
ATOM 94 CG LYS A 13 -14.955 18.679 13.633 1.00 0.00 C
|
| 96 |
+
ATOM 95 CD LYS A 13 -15.595 19.120 12.324 1.00 0.00 C
|
| 97 |
+
ATOM 96 CE LYS A 13 -17.087 19.376 12.487 1.00 0.00 C
|
| 98 |
+
ATOM 97 NZ LYS A 13 -17.656 20.109 11.317 1.00 0.00 N
|
| 99 |
+
ATOM 98 N ARG A 14 -13.019 15.643 14.846 1.00 0.00 N
|
| 100 |
+
ATOM 99 CA ARG A 14 -13.535 14.362 15.317 1.00 0.00 C
|
| 101 |
+
ATOM 100 C ARG A 14 -13.162 14.124 16.777 1.00 0.00 C
|
| 102 |
+
ATOM 101 CB ARG A 14 -13.008 13.218 14.449 1.00 0.00 C
|
| 103 |
+
ATOM 102 O ARG A 14 -13.915 13.492 17.521 1.00 0.00 O
|
| 104 |
+
ATOM 103 CG ARG A 14 -13.674 13.121 13.085 1.00 0.00 C
|
| 105 |
+
ATOM 104 CD ARG A 14 -13.341 11.811 12.386 1.00 0.00 C
|
| 106 |
+
ATOM 105 NE ARG A 14 -11.900 11.631 12.234 1.00 0.00 N
|
| 107 |
+
ATOM 106 NH1 ARG A 14 -11.770 12.726 10.203 1.00 0.00 N
|
| 108 |
+
ATOM 107 NH2 ARG A 14 -9.881 11.853 11.163 1.00 0.00 N
|
| 109 |
+
ATOM 108 CZ ARG A 14 -11.187 12.070 11.200 1.00 0.00 C
|
| 110 |
+
ATOM 109 N HIS A 15 -11.998 14.702 17.135 1.00 0.00 N
|
| 111 |
+
ATOM 110 CA HIS A 15 -11.535 14.445 18.494 1.00 0.00 C
|
| 112 |
+
ATOM 111 C HIS A 15 -11.864 15.613 19.419 1.00 0.00 C
|
| 113 |
+
ATOM 112 CB HIS A 15 -10.030 14.175 18.506 1.00 0.00 C
|
| 114 |
+
ATOM 113 O HIS A 15 -11.414 15.648 20.566 1.00 0.00 O
|
| 115 |
+
ATOM 114 CG HIS A 15 -9.653 12.857 17.908 1.00 0.00 C
|
| 116 |
+
ATOM 115 CD2 HIS A 15 -8.922 12.556 16.808 1.00 0.00 C
|
| 117 |
+
ATOM 116 ND1 HIS A 15 -10.043 11.653 18.452 1.00 0.00 N
|
| 118 |
+
ATOM 117 CE1 HIS A 15 -9.566 10.666 17.713 1.00 0.00 C
|
| 119 |
+
ATOM 118 NE2 HIS A 15 -8.882 11.187 16.708 1.00 0.00 N
|
| 120 |
+
ATOM 119 N GLY A 16 -12.609 16.596 18.905 1.00 0.00 N
|
| 121 |
+
ATOM 120 CA GLY A 16 -13.306 17.496 19.810 1.00 0.00 C
|
| 122 |
+
ATOM 121 C GLY A 16 -12.605 18.830 19.983 1.00 0.00 C
|
| 123 |
+
ATOM 122 O GLY A 16 -12.779 19.500 21.002 1.00 0.00 O
|
| 124 |
+
ATOM 123 N LEU A 17 -11.849 19.265 19.061 1.00 0.00 N
|
| 125 |
+
ATOM 124 CA LEU A 17 -11.138 20.526 19.239 1.00 0.00 C
|
| 126 |
+
ATOM 125 C LEU A 17 -11.861 21.662 18.525 1.00 0.00 C
|
| 127 |
+
ATOM 126 CB LEU A 17 -9.703 20.411 18.717 1.00 0.00 C
|
| 128 |
+
ATOM 127 O LEU A 17 -11.451 22.821 18.619 1.00 0.00 O
|
| 129 |
+
ATOM 128 CG LEU A 17 -8.694 19.741 19.651 1.00 0.00 C
|
| 130 |
+
ATOM 129 CD1 LEU A 17 -7.325 19.664 18.985 1.00 0.00 C
|
| 131 |
+
ATOM 130 CD2 LEU A 17 -8.608 20.494 20.975 1.00 0.00 C
|
| 132 |
+
ATOM 131 N ASP A 18 -12.927 21.328 17.859 1.00 0.00 N
|
| 133 |
+
ATOM 132 CA ASP A 18 -13.681 22.391 17.202 1.00 0.00 C
|
| 134 |
+
ATOM 133 C ASP A 18 -14.337 23.314 18.226 1.00 0.00 C
|
| 135 |
+
ATOM 134 CB ASP A 18 -14.742 21.800 16.271 1.00 0.00 C
|
| 136 |
+
ATOM 135 O ASP A 18 -15.234 22.897 18.961 1.00 0.00 O
|
| 137 |
+
ATOM 136 CG ASP A 18 -15.407 22.846 15.392 1.00 0.00 C
|
| 138 |
+
ATOM 137 OD1 ASP A 18 -14.842 23.947 15.219 1.00 0.00 O
|
| 139 |
+
ATOM 138 OD2 ASP A 18 -16.508 22.565 14.871 1.00 0.00 O
|
| 140 |
+
ATOM 139 N ASN A 19 -13.881 24.547 18.320 1.00 0.00 N
|
| 141 |
+
ATOM 140 CA ASN A 19 -14.352 25.600 19.213 1.00 0.00 C
|
| 142 |
+
ATOM 141 C ASN A 19 -14.147 25.228 20.678 1.00 0.00 C
|
| 143 |
+
ATOM 142 CB ASN A 19 -15.826 25.912 18.946 1.00 0.00 C
|
| 144 |
+
ATOM 143 O ASN A 19 -14.874 25.704 21.552 1.00 0.00 O
|
| 145 |
+
ATOM 144 CG ASN A 19 -16.034 26.695 17.664 1.00 0.00 C
|
| 146 |
+
ATOM 145 ND2 ASN A 19 -17.015 26.284 16.870 1.00 0.00 N
|
| 147 |
+
ATOM 146 OD1 ASN A 19 -15.318 27.663 17.390 1.00 0.00 O
|
| 148 |
+
ATOM 147 N TYR A 20 -13.208 24.370 20.888 1.00 0.00 N
|
| 149 |
+
ATOM 148 CA TYR A 20 -12.879 24.019 22.264 1.00 0.00 C
|
| 150 |
+
ATOM 149 C TYR A 20 -12.260 25.205 22.996 1.00 0.00 C
|
| 151 |
+
ATOM 150 CB TYR A 20 -11.919 22.825 22.301 1.00 0.00 C
|
| 152 |
+
ATOM 151 O TYR A 20 -11.244 25.750 22.559 1.00 0.00 O
|
| 153 |
+
ATOM 152 CG TYR A 20 -11.615 22.334 23.695 1.00 0.00 C
|
| 154 |
+
ATOM 153 CD1 TYR A 20 -12.548 21.590 24.411 1.00 0.00 C
|
| 155 |
+
ATOM 154 CD2 TYR A 20 -10.393 22.613 24.298 1.00 0.00 C
|
| 156 |
+
ATOM 155 CE1 TYR A 20 -12.274 21.136 25.698 1.00 0.00 C
|
| 157 |
+
ATOM 156 CE2 TYR A 20 -10.106 22.165 25.583 1.00 0.00 C
|
| 158 |
+
ATOM 157 OH TYR A 20 -10.773 20.982 27.546 1.00 0.00 O
|
| 159 |
+
ATOM 158 CZ TYR A 20 -11.051 21.428 26.273 1.00 0.00 C
|
| 160 |
+
ATOM 159 N ARG A 21 -12.969 25.618 24.038 1.00 0.00 N
|
| 161 |
+
ATOM 160 CA ARG A 21 -12.601 26.762 24.865 1.00 0.00 C
|
| 162 |
+
ATOM 161 C ARG A 21 -12.463 28.025 24.021 1.00 0.00 C
|
| 163 |
+
ATOM 162 CB ARG A 21 -11.296 26.488 25.614 1.00 0.00 C
|
| 164 |
+
ATOM 163 O ARG A 21 -11.605 28.869 24.292 1.00 0.00 O
|
| 165 |
+
ATOM 164 CG ARG A 21 -11.421 25.437 26.706 1.00 0.00 C
|
| 166 |
+
ATOM 165 CD ARG A 21 -10.366 25.620 27.789 1.00 0.00 C
|
| 167 |
+
ATOM 166 NE ARG A 21 -10.666 24.821 28.973 1.00 0.00 N
|
| 168 |
+
ATOM 167 NH1 ARG A 21 -9.472 26.158 30.431 1.00 0.00 N
|
| 169 |
+
ATOM 168 NH2 ARG A 21 -10.567 24.301 31.208 1.00 0.00 N
|
| 170 |
+
ATOM 169 CZ ARG A 21 -10.234 25.094 30.201 1.00 0.00 C
|
| 171 |
+
ATOM 170 N GLY A 22 -13.308 28.179 23.006 1.00 0.00 N
|
| 172 |
+
ATOM 171 CA GLY A 22 -13.422 29.393 22.214 1.00 0.00 C
|
| 173 |
+
ATOM 172 C GLY A 22 -12.435 29.450 21.062 1.00 0.00 C
|
| 174 |
+
ATOM 173 O GLY A 22 -12.403 30.428 20.313 1.00 0.00 O
|
| 175 |
+
ATOM 174 N TYR A 23 -11.668 28.398 20.864 1.00 0.00 N
|
| 176 |
+
ATOM 175 CA TYR A 23 -10.699 28.385 19.773 1.00 0.00 C
|
| 177 |
+
ATOM 176 C TYR A 23 -11.203 27.544 18.606 1.00 0.00 C
|
| 178 |
+
ATOM 177 CB TYR A 23 -9.349 27.848 20.260 1.00 0.00 C
|
| 179 |
+
ATOM 178 O TYR A 23 -11.533 26.368 18.778 1.00 0.00 O
|
| 180 |
+
ATOM 179 CG TYR A 23 -8.705 28.701 21.324 1.00 0.00 C
|
| 181 |
+
ATOM 180 CD1 TYR A 23 -8.106 29.917 21.002 1.00 0.00 C
|
| 182 |
+
ATOM 181 CD2 TYR A 23 -8.692 28.294 22.654 1.00 0.00 C
|
| 183 |
+
ATOM 182 CE1 TYR A 23 -7.508 30.706 21.980 1.00 0.00 C
|
| 184 |
+
ATOM 183 CE2 TYR A 23 -8.098 29.075 23.640 1.00 0.00 C
|
| 185 |
+
ATOM 184 OH TYR A 23 -6.920 31.055 24.266 1.00 0.00 O
|
| 186 |
+
ATOM 185 CZ TYR A 23 -7.510 30.278 23.293 1.00 0.00 C
|
| 187 |
+
ATOM 186 N SER A 24 -11.275 28.126 17.385 1.00 0.00 N
|
| 188 |
+
ATOM 187 CA SER A 24 -11.710 27.420 16.185 1.00 0.00 C
|
| 189 |
+
ATOM 188 C SER A 24 -10.667 26.403 15.733 1.00 0.00 C
|
| 190 |
+
ATOM 189 CB SER A 24 -11.993 28.409 15.053 1.00 0.00 C
|
| 191 |
+
ATOM 190 O SER A 24 -9.508 26.469 16.148 1.00 0.00 O
|
| 192 |
+
ATOM 191 OG SER A 24 -10.790 28.979 14.570 1.00 0.00 O
|
| 193 |
+
ATOM 192 N LEU A 25 -11.061 25.505 14.876 1.00 0.00 N
|
| 194 |
+
ATOM 193 CA LEU A 25 -10.146 24.527 14.300 1.00 0.00 C
|
| 195 |
+
ATOM 194 C LEU A 25 -8.967 25.217 13.622 1.00 0.00 C
|
| 196 |
+
ATOM 195 CB LEU A 25 -10.878 23.636 13.292 1.00 0.00 C
|
| 197 |
+
ATOM 196 O LEU A 25 -7.846 24.705 13.644 1.00 0.00 O
|
| 198 |
+
ATOM 197 CG LEU A 25 -11.789 22.557 13.878 1.00 0.00 C
|
| 199 |
+
ATOM 198 CD1 LEU A 25 -12.647 21.934 12.780 1.00 0.00 C
|
| 200 |
+
ATOM 199 CD2 LEU A 25 -10.965 21.490 14.590 1.00 0.00 C
|
| 201 |
+
ATOM 200 N GLY A 26 -9.235 26.389 13.019 1.00 0.00 N
|
| 202 |
+
ATOM 201 CA GLY A 26 -8.168 27.131 12.366 1.00 0.00 C
|
| 203 |
+
ATOM 202 C GLY A 26 -7.000 27.433 13.285 1.00 0.00 C
|
| 204 |
+
ATOM 203 O GLY A 26 -5.842 27.351 12.872 1.00 0.00 O
|
| 205 |
+
ATOM 204 N ASN A 27 -7.325 27.740 14.531 1.00 0.00 N
|
| 206 |
+
ATOM 205 CA ASN A 27 -6.269 27.992 15.506 1.00 0.00 C
|
| 207 |
+
ATOM 206 C ASN A 27 -5.379 26.768 15.697 1.00 0.00 C
|
| 208 |
+
ATOM 207 CB ASN A 27 -6.867 28.428 16.844 1.00 0.00 C
|
| 209 |
+
ATOM 208 O ASN A 27 -4.153 26.886 15.744 1.00 0.00 O
|
| 210 |
+
ATOM 209 CG ASN A 27 -7.292 29.884 16.848 1.00 0.00 C
|
| 211 |
+
ATOM 210 ND2 ASN A 27 -8.595 30.121 16.932 1.00 0.00 N
|
| 212 |
+
ATOM 211 OD1 ASN A 27 -6.456 30.787 16.775 1.00 0.00 O
|
| 213 |
+
ATOM 212 N TRP A 28 -5.984 25.641 15.807 1.00 0.00 N
|
| 214 |
+
ATOM 213 CA TRP A 28 -5.266 24.400 16.081 1.00 0.00 C
|
| 215 |
+
ATOM 214 C TRP A 28 -4.445 23.969 14.870 1.00 0.00 C
|
| 216 |
+
ATOM 215 CB TRP A 28 -6.241 23.289 16.475 1.00 0.00 C
|
| 217 |
+
ATOM 216 O TRP A 28 -3.300 23.532 15.011 1.00 0.00 O
|
| 218 |
+
ATOM 217 CG TRP A 28 -6.943 23.528 17.778 1.00 0.00 C
|
| 219 |
+
ATOM 218 CD1 TRP A 28 -8.234 23.942 17.955 1.00 0.00 C
|
| 220 |
+
ATOM 219 CD2 TRP A 28 -6.389 23.373 19.088 1.00 0.00 C
|
| 221 |
+
ATOM 220 CE2 TRP A 28 -7.401 23.709 20.013 1.00 0.00 C
|
| 222 |
+
ATOM 221 CE3 TRP A 28 -5.132 22.980 19.569 1.00 0.00 C
|
| 223 |
+
ATOM 222 NE1 TRP A 28 -8.516 24.052 19.297 1.00 0.00 N
|
| 224 |
+
ATOM 223 CH2 TRP A 28 -5.957 23.277 21.839 1.00 0.00 C
|
| 225 |
+
ATOM 224 CZ2 TRP A 28 -7.195 23.663 21.395 1.00 0.00 C
|
| 226 |
+
ATOM 225 CZ3 TRP A 28 -4.930 22.936 20.943 1.00 0.00 C
|
| 227 |
+
ATOM 226 N VAL A 29 -5.098 24.100 13.657 1.00 0.00 N
|
| 228 |
+
ATOM 227 CA VAL A 29 -4.394 23.731 12.432 1.00 0.00 C
|
| 229 |
+
ATOM 228 C VAL A 29 -3.201 24.660 12.223 1.00 0.00 C
|
| 230 |
+
ATOM 229 CB VAL A 29 -5.330 23.779 11.204 1.00 0.00 C
|
| 231 |
+
ATOM 230 O VAL A 29 -2.107 24.207 11.876 1.00 0.00 O
|
| 232 |
+
ATOM 231 CG1 VAL A 29 -4.543 23.545 9.916 1.00 0.00 C
|
| 233 |
+
ATOM 232 CG2 VAL A 29 -6.448 22.749 11.344 1.00 0.00 C
|
| 234 |
+
ATOM 233 N CYS A 30 -3.389 25.969 12.474 1.00 0.00 N
|
| 235 |
+
ATOM 234 CA CYS A 30 -2.278 26.911 12.401 1.00 0.00 C
|
| 236 |
+
ATOM 235 C CYS A 30 -1.176 26.530 13.382 1.00 0.00 C
|
| 237 |
+
ATOM 236 CB CYS A 30 -2.759 28.332 12.689 1.00 0.00 C
|
| 238 |
+
ATOM 237 O CYS A 30 0.000 26.493 13.018 1.00 0.00 O
|
| 239 |
+
ATOM 238 SG CYS A 30 -1.469 29.586 12.523 1.00 0.00 S
|
| 240 |
+
ATOM 239 N ALA A 31 -1.524 26.243 14.645 1.00 0.00 N
|
| 241 |
+
ATOM 240 CA ALA A 31 -0.529 25.849 15.641 1.00 0.00 C
|
| 242 |
+
ATOM 241 C ALA A 31 0.253 24.624 15.178 1.00 0.00 C
|
| 243 |
+
ATOM 242 CB ALA A 31 -1.201 25.574 16.983 1.00 0.00 C
|
| 244 |
+
ATOM 243 O ALA A 31 1.483 24.599 15.257 1.00 0.00 O
|
| 245 |
+
ATOM 244 N ALA A 32 -0.431 23.595 14.670 1.00 0.00 N
|
| 246 |
+
ATOM 245 CA ALA A 32 0.215 22.360 14.236 1.00 0.00 C
|
| 247 |
+
ATOM 246 C ALA A 32 1.192 22.623 13.094 1.00 0.00 C
|
| 248 |
+
ATOM 247 CB ALA A 32 -0.831 21.332 13.811 1.00 0.00 C
|
| 249 |
+
ATOM 248 O ALA A 32 2.257 22.005 13.025 1.00 0.00 O
|
| 250 |
+
ATOM 249 N LYS A 33 0.838 23.547 12.186 1.00 0.00 N
|
| 251 |
+
ATOM 250 CA LYS A 33 1.724 23.912 11.085 1.00 0.00 C
|
| 252 |
+
ATOM 251 C LYS A 33 3.073 24.403 11.604 1.00 0.00 C
|
| 253 |
+
ATOM 252 CB LYS A 33 1.078 24.987 10.208 1.00 0.00 C
|
| 254 |
+
ATOM 253 O LYS A 33 4.123 23.911 11.184 1.00 0.00 O
|
| 255 |
+
ATOM 254 CG LYS A 33 2.002 25.553 9.141 1.00 0.00 C
|
| 256 |
+
ATOM 255 CD LYS A 33 2.488 24.468 8.189 1.00 0.00 C
|
| 257 |
+
ATOM 256 CE LYS A 33 3.297 25.052 7.039 1.00 0.00 C
|
| 258 |
+
ATOM 257 NZ LYS A 33 3.874 23.984 6.168 1.00 0.00 N
|
| 259 |
+
ATOM 258 N PHE A 34 3.027 25.230 12.566 1.00 0.00 N
|
| 260 |
+
ATOM 259 CA PHE A 34 4.262 25.889 12.976 1.00 0.00 C
|
| 261 |
+
ATOM 260 C PHE A 34 4.948 25.110 14.092 1.00 0.00 C
|
| 262 |
+
ATOM 261 CB PHE A 34 3.981 27.324 13.432 1.00 0.00 C
|
| 263 |
+
ATOM 262 O PHE A 34 6.134 25.310 14.358 1.00 0.00 O
|
| 264 |
+
ATOM 263 CG PHE A 34 3.601 28.254 12.312 1.00 0.00 C
|
| 265 |
+
ATOM 264 CD1 PHE A 34 4.553 28.691 11.398 1.00 0.00 C
|
| 266 |
+
ATOM 265 CD2 PHE A 34 2.290 28.693 12.173 1.00 0.00 C
|
| 267 |
+
ATOM 266 CE1 PHE A 34 4.204 29.551 10.361 1.00 0.00 C
|
| 268 |
+
ATOM 267 CE2 PHE A 34 1.934 29.554 11.138 1.00 0.00 C
|
| 269 |
+
ATOM 268 CZ PHE A 34 2.892 29.982 10.234 1.00 0.00 C
|
| 270 |
+
ATOM 269 N GLU A 35 4.197 24.212 14.728 1.00 0.00 N
|
| 271 |
+
ATOM 270 CA GLU A 35 4.789 23.348 15.745 1.00 0.00 C
|
| 272 |
+
ATOM 271 C GLU A 35 5.538 22.181 15.110 1.00 0.00 C
|
| 273 |
+
ATOM 272 CB GLU A 35 3.711 22.826 16.700 1.00 0.00 C
|
| 274 |
+
ATOM 273 O GLU A 35 6.627 21.817 15.560 1.00 0.00 O
|
| 275 |
+
ATOM 274 CG GLU A 35 3.225 23.860 17.704 1.00 0.00 C
|
| 276 |
+
ATOM 275 CD GLU A 35 4.279 24.243 18.731 1.00 0.00 C
|
| 277 |
+
ATOM 276 OE1 GLU A 35 5.372 23.632 18.735 1.00 0.00 O
|
| 278 |
+
ATOM 277 OE2 GLU A 35 4.010 25.160 19.538 1.00 0.00 O
|
| 279 |
+
ATOM 278 N SER A 36 4.921 21.580 14.044 1.00 0.00 N
|
| 280 |
+
ATOM 279 CA SER A 36 5.479 20.310 13.590 1.00 0.00 C
|
| 281 |
+
ATOM 280 C SER A 36 5.385 20.175 12.074 1.00 0.00 C
|
| 282 |
+
ATOM 281 CB SER A 36 4.758 19.138 14.260 1.00 0.00 C
|
| 283 |
+
ATOM 282 O SER A 36 5.780 19.152 11.511 1.00 0.00 O
|
| 284 |
+
ATOM 283 OG SER A 36 3.392 19.106 13.882 1.00 0.00 O
|
| 285 |
+
ATOM 284 N ASN A 37 4.835 21.186 11.423 1.00 0.00 N
|
| 286 |
+
ATOM 285 CA ASN A 37 4.512 21.079 10.005 1.00 0.00 C
|
| 287 |
+
ATOM 286 C ASN A 37 3.643 19.857 9.718 1.00 0.00 C
|
| 288 |
+
ATOM 287 CB ASN A 37 5.790 21.031 9.166 1.00 0.00 C
|
| 289 |
+
ATOM 288 O ASN A 37 3.857 19.158 8.726 1.00 0.00 O
|
| 290 |
+
ATOM 289 CG ASN A 37 5.550 21.396 7.713 1.00 0.00 C
|
| 291 |
+
ATOM 290 ND2 ASN A 37 6.293 20.764 6.812 1.00 0.00 N
|
| 292 |
+
ATOM 291 OD1 ASN A 37 4.704 22.239 7.405 1.00 0.00 O
|
| 293 |
+
ATOM 292 N PHE A 38 2.713 19.545 10.641 1.00 0.00 N
|
| 294 |
+
ATOM 293 CA PHE A 38 1.676 18.523 10.563 1.00 0.00 C
|
| 295 |
+
ATOM 294 C PHE A 38 2.274 17.131 10.724 1.00 0.00 C
|
| 296 |
+
ATOM 295 CB PHE A 38 0.922 18.619 9.232 1.00 0.00 C
|
| 297 |
+
ATOM 296 O PHE A 38 1.652 16.134 10.349 1.00 0.00 O
|
| 298 |
+
ATOM 297 CG PHE A 38 0.263 19.953 9.005 1.00 0.00 C
|
| 299 |
+
ATOM 298 CD1 PHE A 38 -0.255 20.680 10.069 1.00 0.00 C
|
| 300 |
+
ATOM 299 CD2 PHE A 38 0.162 20.480 7.723 1.00 0.00 C
|
| 301 |
+
ATOM 300 CE1 PHE A 38 -0.866 21.914 9.861 1.00 0.00 C
|
| 302 |
+
ATOM 301 CE2 PHE A 38 -0.448 21.712 7.507 1.00 0.00 C
|
| 303 |
+
ATOM 302 CZ PHE A 38 -0.961 22.428 8.577 1.00 0.00 C
|
| 304 |
+
ATOM 303 N ASN A 39 3.493 17.055 11.191 1.00 0.00 N
|
| 305 |
+
ATOM 304 CA ASN A 39 4.178 15.774 11.322 1.00 0.00 C
|
| 306 |
+
ATOM 305 C ASN A 39 3.990 15.177 12.714 1.00 0.00 C
|
| 307 |
+
ATOM 306 CB ASN A 39 5.667 15.927 11.008 1.00 0.00 C
|
| 308 |
+
ATOM 307 O ASN A 39 4.451 15.746 13.706 1.00 0.00 O
|
| 309 |
+
ATOM 308 CG ASN A 39 6.413 14.608 11.054 1.00 0.00 C
|
| 310 |
+
ATOM 309 ND2 ASN A 39 7.694 14.638 10.705 1.00 0.00 N
|
| 311 |
+
ATOM 310 OD1 ASN A 39 5.842 13.569 11.400 1.00 0.00 O
|
| 312 |
+
ATOM 311 N THR A 40 3.404 13.944 12.806 1.00 0.00 N
|
| 313 |
+
ATOM 312 CA THR A 40 3.106 13.335 14.096 1.00 0.00 C
|
| 314 |
+
ATOM 313 C THR A 40 4.382 12.827 14.763 1.00 0.00 C
|
| 315 |
+
ATOM 314 CB THR A 40 2.104 12.174 13.948 1.00 0.00 C
|
| 316 |
+
ATOM 315 O THR A 40 4.398 12.570 15.968 1.00 0.00 O
|
| 317 |
+
ATOM 316 CG2 THR A 40 0.755 12.673 13.439 1.00 0.00 C
|
| 318 |
+
ATOM 317 OG1 THR A 40 2.628 11.215 13.021 1.00 0.00 O
|
| 319 |
+
ATOM 318 N GLN A 41 5.451 12.676 14.013 1.00 0.00 N
|
| 320 |
+
ATOM 319 CA GLN A 41 6.670 12.078 14.546 1.00 0.00 C
|
| 321 |
+
ATOM 320 C GLN A 41 7.701 13.148 14.893 1.00 0.00 C
|
| 322 |
+
ATOM 321 CB GLN A 41 7.262 11.083 13.547 1.00 0.00 C
|
| 323 |
+
ATOM 322 O GLN A 41 8.842 12.831 15.239 1.00 0.00 O
|
| 324 |
+
ATOM 323 CG GLN A 41 6.420 9.829 13.356 1.00 0.00 C
|
| 325 |
+
ATOM 324 CD GLN A 41 6.462 8.906 14.559 1.00 0.00 C
|
| 326 |
+
ATOM 325 NE2 GLN A 41 5.325 8.296 14.878 1.00 0.00 N
|
| 327 |
+
ATOM 326 OE1 GLN A 41 7.507 8.739 15.195 1.00 0.00 O
|
| 328 |
+
ATOM 327 N ALA A 42 7.299 14.376 14.832 1.00 0.00 N
|
| 329 |
+
ATOM 328 CA ALA A 42 8.237 15.468 15.083 1.00 0.00 C
|
| 330 |
+
ATOM 329 C ALA A 42 8.681 15.484 16.542 1.00 0.00 C
|
| 331 |
+
ATOM 330 CB ALA A 42 7.607 16.807 14.707 1.00 0.00 C
|
| 332 |
+
ATOM 331 O ALA A 42 7.859 15.339 17.450 1.00 0.00 O
|
| 333 |
+
ATOM 332 N THR A 43 9.986 15.675 16.798 1.00 0.00 N
|
| 334 |
+
ATOM 333 CA THR A 43 10.549 15.896 18.125 1.00 0.00 C
|
| 335 |
+
ATOM 334 C THR A 43 11.574 17.026 18.096 1.00 0.00 C
|
| 336 |
+
ATOM 335 CB THR A 43 11.207 14.616 18.673 1.00 0.00 C
|
| 337 |
+
ATOM 336 O THR A 43 12.225 17.254 17.074 1.00 0.00 O
|
| 338 |
+
ATOM 337 CG2 THR A 43 10.199 13.475 18.764 1.00 0.00 C
|
| 339 |
+
ATOM 338 OG1 THR A 43 12.277 14.225 17.802 1.00 0.00 O
|
| 340 |
+
ATOM 339 N ASN A 44 11.617 17.757 19.168 1.00 0.00 N
|
| 341 |
+
ATOM 340 CA ASN A 44 12.569 18.848 19.347 1.00 0.00 C
|
| 342 |
+
ATOM 341 C ASN A 44 13.188 18.827 20.742 1.00 0.00 C
|
| 343 |
+
ATOM 342 CB ASN A 44 11.897 20.196 19.084 1.00 0.00 C
|
| 344 |
+
ATOM 343 O ASN A 44 12.486 19.006 21.740 1.00 0.00 O
|
| 345 |
+
ATOM 344 CG ASN A 44 12.872 21.355 19.135 1.00 0.00 C
|
| 346 |
+
ATOM 345 ND2 ASN A 44 12.579 22.341 19.974 1.00 0.00 N
|
| 347 |
+
ATOM 346 OD1 ASN A 44 13.882 21.365 18.425 1.00 0.00 O
|
| 348 |
+
ATOM 347 N ARG A 45 14.497 18.635 20.760 1.00 0.00 N
|
| 349 |
+
ATOM 348 CA ARG A 45 15.218 18.658 22.028 1.00 0.00 C
|
| 350 |
+
ATOM 349 C ARG A 45 15.491 20.090 22.477 1.00 0.00 C
|
| 351 |
+
ATOM 350 CB ARG A 45 16.532 17.883 21.915 1.00 0.00 C
|
| 352 |
+
ATOM 351 O ARG A 45 15.995 20.904 21.699 1.00 0.00 O
|
| 353 |
+
ATOM 352 CG ARG A 45 17.228 17.653 23.247 1.00 0.00 C
|
| 354 |
+
ATOM 353 CD ARG A 45 18.329 16.608 23.135 1.00 0.00 C
|
| 355 |
+
ATOM 354 NE ARG A 45 18.922 16.307 24.435 1.00 0.00 N
|
| 356 |
+
ATOM 355 NH1 ARG A 45 21.085 16.140 23.641 1.00 0.00 N
|
| 357 |
+
ATOM 356 NH2 ARG A 45 20.650 15.827 25.870 1.00 0.00 N
|
| 358 |
+
ATOM 357 CZ ARG A 45 20.218 16.092 24.646 1.00 0.00 C
|
| 359 |
+
ATOM 358 N ASN A 46 15.170 20.341 23.805 1.00 0.00 N
|
| 360 |
+
ATOM 359 CA ASN A 46 15.340 21.675 24.373 1.00 0.00 C
|
| 361 |
+
ATOM 360 C ASN A 46 16.605 21.766 25.221 1.00 0.00 C
|
| 362 |
+
ATOM 361 CB ASN A 46 14.115 22.065 25.203 1.00 0.00 C
|
| 363 |
+
ATOM 362 O ASN A 46 17.162 20.743 25.623 1.00 0.00 O
|
| 364 |
+
ATOM 363 CG ASN A 46 12.824 21.984 24.412 1.00 0.00 C
|
| 365 |
+
ATOM 364 ND2 ASN A 46 11.892 21.163 24.880 1.00 0.00 N
|
| 366 |
+
ATOM 365 OD1 ASN A 46 12.666 22.654 23.388 1.00 0.00 O
|
| 367 |
+
ATOM 366 N THR A 47 17.039 23.008 25.470 1.00 0.00 N
|
| 368 |
+
ATOM 367 CA THR A 47 18.279 23.234 26.206 1.00 0.00 C
|
| 369 |
+
ATOM 368 C THR A 47 18.132 22.798 27.661 1.00 0.00 C
|
| 370 |
+
ATOM 369 CB THR A 47 18.699 24.714 26.150 1.00 0.00 C
|
| 371 |
+
ATOM 370 O THR A 47 19.123 22.487 28.325 1.00 0.00 O
|
| 372 |
+
ATOM 371 CG2 THR A 47 19.101 25.119 24.736 1.00 0.00 C
|
| 373 |
+
ATOM 372 OG1 THR A 47 17.602 25.532 26.576 1.00 0.00 O
|
| 374 |
+
ATOM 373 N ASP A 48 16.975 22.713 28.158 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA ASP A 48 16.790 22.341 29.557 1.00 0.00 C
|
| 376 |
+
ATOM 375 C ASP A 48 16.725 20.825 29.718 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB ASP A 48 15.520 22.985 30.119 1.00 0.00 C
|
| 378 |
+
ATOM 377 O ASP A 48 16.474 20.322 30.815 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG ASP A 48 14.250 22.435 29.495 1.00 0.00 C
|
| 380 |
+
ATOM 379 OD1 ASP A 48 14.335 21.685 28.498 1.00 0.00 O
|
| 381 |
+
ATOM 380 OD2 ASP A 48 13.153 22.755 30.003 1.00 0.00 O
|
| 382 |
+
ATOM 381 N GLY A 49 16.907 20.078 28.599 1.00 0.00 N
|
| 383 |
+
ATOM 382 CA GLY A 49 16.905 18.626 28.670 1.00 0.00 C
|
| 384 |
+
ATOM 383 C GLY A 49 15.568 18.011 28.306 1.00 0.00 C
|
| 385 |
+
ATOM 384 O GLY A 49 15.464 16.794 28.135 1.00 0.00 O
|
| 386 |
+
ATOM 385 N SER A 50 14.531 18.786 28.293 1.00 0.00 N
|
| 387 |
+
ATOM 386 CA SER A 50 13.228 18.276 27.883 1.00 0.00 C
|
| 388 |
+
ATOM 387 C SER A 50 13.144 18.127 26.367 1.00 0.00 C
|
| 389 |
+
ATOM 388 CB SER A 50 12.112 19.199 28.375 1.00 0.00 C
|
| 390 |
+
ATOM 389 O SER A 50 14.024 18.597 25.643 1.00 0.00 O
|
| 391 |
+
ATOM 390 OG SER A 50 12.164 20.450 27.711 1.00 0.00 O
|
| 392 |
+
ATOM 391 N THR A 51 12.118 17.464 25.902 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA THR A 51 11.828 17.256 24.487 1.00 0.00 C
|
| 394 |
+
ATOM 393 C THR A 51 10.371 17.591 24.179 1.00 0.00 C
|
| 395 |
+
ATOM 394 CB THR A 51 12.124 15.806 24.062 1.00 0.00 C
|
| 396 |
+
ATOM 395 O THR A 51 9.479 17.299 24.979 1.00 0.00 O
|
| 397 |
+
ATOM 396 CG2 THR A 51 11.879 15.608 22.570 1.00 0.00 C
|
| 398 |
+
ATOM 397 OG1 THR A 51 13.493 15.500 24.355 1.00 0.00 O
|
| 399 |
+
ATOM 398 N ASP A 52 10.164 18.299 23.125 1.00 0.00 N
|
| 400 |
+
ATOM 399 CA ASP A 52 8.824 18.502 22.584 1.00 0.00 C
|
| 401 |
+
ATOM 400 C ASP A 52 8.438 17.370 21.634 1.00 0.00 C
|
| 402 |
+
ATOM 401 CB ASP A 52 8.733 19.848 21.863 1.00 0.00 C
|
| 403 |
+
ATOM 402 O ASP A 52 9.247 16.946 20.805 1.00 0.00 O
|
| 404 |
+
ATOM 403 CG ASP A 52 9.097 21.023 22.752 1.00 0.00 C
|
| 405 |
+
ATOM 404 OD1 ASP A 52 8.809 20.981 23.968 1.00 0.00 O
|
| 406 |
+
ATOM 405 OD2 ASP A 52 9.676 22.003 22.233 1.00 0.00 O
|
| 407 |
+
ATOM 406 N TYR A 53 7.153 16.886 21.775 1.00 0.00 N
|
| 408 |
+
ATOM 407 CA TYR A 53 6.766 15.672 21.065 1.00 0.00 C
|
| 409 |
+
ATOM 408 C TYR A 53 5.535 15.915 20.200 1.00 0.00 C
|
| 410 |
+
ATOM 409 CB TYR A 53 6.491 14.536 22.056 1.00 0.00 C
|
| 411 |
+
ATOM 410 O TYR A 53 4.585 16.572 20.632 1.00 0.00 O
|
| 412 |
+
ATOM 411 CG TYR A 53 7.740 13.932 22.648 1.00 0.00 C
|
| 413 |
+
ATOM 412 CD1 TYR A 53 8.316 12.791 22.096 1.00 0.00 C
|
| 414 |
+
ATOM 413 CD2 TYR A 53 8.347 14.501 23.764 1.00 0.00 C
|
| 415 |
+
ATOM 414 CE1 TYR A 53 9.466 12.229 22.640 1.00 0.00 C
|
| 416 |
+
ATOM 415 CE2 TYR A 53 9.498 13.949 24.316 1.00 0.00 C
|
| 417 |
+
ATOM 416 OH TYR A 53 11.188 12.264 24.291 1.00 0.00 O
|
| 418 |
+
ATOM 417 CZ TYR A 53 10.049 12.815 23.748 1.00 0.00 C
|
| 419 |
+
ATOM 418 N GLY A 54 5.563 15.309 18.980 1.00 0.00 N
|
| 420 |
+
ATOM 419 CA GLY A 54 4.392 15.042 18.160 1.00 0.00 C
|
| 421 |
+
ATOM 420 C GLY A 54 3.893 16.266 17.415 1.00 0.00 C
|
| 422 |
+
ATOM 421 O GLY A 54 4.620 17.252 17.273 1.00 0.00 O
|
| 423 |
+
ATOM 422 N ILE A 55 2.685 16.165 16.961 1.00 0.00 N
|
| 424 |
+
ATOM 423 CA ILE A 55 2.068 17.071 15.999 1.00 0.00 C
|
| 425 |
+
ATOM 424 C ILE A 55 1.885 18.449 16.631 1.00 0.00 C
|
| 426 |
+
ATOM 425 CB ILE A 55 0.711 16.526 15.499 1.00 0.00 C
|
| 427 |
+
ATOM 426 O ILE A 55 1.973 19.470 15.946 1.00 0.00 O
|
| 428 |
+
ATOM 427 CG1 ILE A 55 0.249 17.299 14.260 1.00 0.00 C
|
| 429 |
+
ATOM 428 CG2 ILE A 55 -0.340 16.595 16.611 1.00 0.00 C
|
| 430 |
+
ATOM 429 CD1 ILE A 55 -0.720 16.527 13.374 1.00 0.00 C
|
| 431 |
+
ATOM 430 N LEU A 56 1.754 18.538 17.963 1.00 0.00 N
|
| 432 |
+
ATOM 431 CA LEU A 56 1.532 19.804 18.653 1.00 0.00 C
|
| 433 |
+
ATOM 432 C LEU A 56 2.717 20.150 19.549 1.00 0.00 C
|
| 434 |
+
ATOM 433 CB LEU A 56 0.249 19.744 19.485 1.00 0.00 C
|
| 435 |
+
ATOM 434 O LEU A 56 2.612 21.020 20.417 1.00 0.00 O
|
| 436 |
+
ATOM 435 CG LEU A 56 -1.066 19.716 18.703 1.00 0.00 C
|
| 437 |
+
ATOM 436 CD1 LEU A 56 -2.236 19.443 19.641 1.00 0.00 C
|
| 438 |
+
ATOM 437 CD2 LEU A 56 -1.269 21.028 17.953 1.00 0.00 C
|
| 439 |
+
ATOM 438 N GLN A 57 3.820 19.378 19.459 1.00 0.00 N
|
| 440 |
+
ATOM 439 CA GLN A 57 5.069 19.645 20.165 1.00 0.00 C
|
| 441 |
+
ATOM 440 C GLN A 57 4.829 19.815 21.662 1.00 0.00 C
|
| 442 |
+
ATOM 441 CB GLN A 57 5.752 20.891 19.597 1.00 0.00 C
|
| 443 |
+
ATOM 442 O GLN A 57 5.227 20.823 22.249 1.00 0.00 O
|
| 444 |
+
ATOM 443 CG GLN A 57 6.395 20.672 18.234 1.00 0.00 C
|
| 445 |
+
ATOM 444 CD GLN A 57 7.584 19.733 18.291 1.00 0.00 C
|
| 446 |
+
ATOM 445 NE2 GLN A 57 7.356 18.465 17.967 1.00 0.00 N
|
| 447 |
+
ATOM 446 OE1 GLN A 57 8.702 20.143 18.622 1.00 0.00 O
|
| 448 |
+
ATOM 447 N ILE A 58 4.230 18.806 22.282 1.00 0.00 N
|
| 449 |
+
ATOM 448 CA ILE A 58 3.906 18.744 23.703 1.00 0.00 C
|
| 450 |
+
ATOM 449 C ILE A 58 5.159 18.389 24.503 1.00 0.00 C
|
| 451 |
+
ATOM 450 CB ILE A 58 2.783 17.720 23.984 1.00 0.00 C
|
| 452 |
+
ATOM 451 O ILE A 58 5.819 17.388 24.220 1.00 0.00 O
|
| 453 |
+
ATOM 452 CG1 ILE A 58 1.477 18.164 23.315 1.00 0.00 C
|
| 454 |
+
ATOM 453 CG2 ILE A 58 2.589 17.531 25.491 1.00 0.00 C
|
| 455 |
+
ATOM 454 CD1 ILE A 58 0.357 17.136 23.401 1.00 0.00 C
|
| 456 |
+
ATOM 455 N ASN A 59 5.429 19.229 25.465 1.00 0.00 N
|
| 457 |
+
ATOM 456 CA ASN A 59 6.718 19.218 26.149 1.00 0.00 C
|
| 458 |
+
ATOM 457 C ASN A 59 6.755 18.172 27.261 1.00 0.00 C
|
| 459 |
+
ATOM 458 CB ASN A 59 7.038 20.604 26.714 1.00 0.00 C
|
| 460 |
+
ATOM 459 O ASN A 59 5.841 18.104 28.084 1.00 0.00 O
|
| 461 |
+
ATOM 460 CG ASN A 59 8.416 20.675 27.341 1.00 0.00 C
|
| 462 |
+
ATOM 461 ND2 ASN A 59 9.405 21.081 26.554 1.00 0.00 N
|
| 463 |
+
ATOM 462 OD1 ASN A 59 8.590 20.366 28.523 1.00 0.00 O
|
| 464 |
+
ATOM 463 N SER A 60 7.832 17.481 27.352 1.00 0.00 N
|
| 465 |
+
ATOM 464 CA SER A 60 7.976 16.355 28.269 1.00 0.00 C
|
| 466 |
+
ATOM 465 C SER A 60 8.199 16.833 29.700 1.00 0.00 C
|
| 467 |
+
ATOM 466 CB SER A 60 9.135 15.456 27.836 1.00 0.00 C
|
| 468 |
+
ATOM 467 O SER A 60 8.037 16.062 30.649 1.00 0.00 O
|
| 469 |
+
ATOM 468 OG SER A 60 10.359 16.170 27.855 1.00 0.00 O
|
| 470 |
+
ATOM 469 N ARG A 61 8.645 18.059 29.874 1.00 0.00 N
|
| 471 |
+
ATOM 470 CA ARG A 61 8.852 18.569 31.227 1.00 0.00 C
|
| 472 |
+
ATOM 471 C ARG A 61 7.535 18.629 31.995 1.00 0.00 C
|
| 473 |
+
ATOM 472 CB ARG A 61 9.499 19.954 31.187 1.00 0.00 C
|
| 474 |
+
ATOM 473 O ARG A 61 7.505 18.387 33.203 1.00 0.00 O
|
| 475 |
+
ATOM 474 CG ARG A 61 9.765 20.549 32.560 1.00 0.00 C
|
| 476 |
+
ATOM 475 CD ARG A 61 10.681 21.762 32.482 1.00 0.00 C
|
| 477 |
+
ATOM 476 NE ARG A 61 12.051 21.382 32.149 1.00 0.00 N
|
| 478 |
+
ATOM 477 NH1 ARG A 61 12.868 21.658 34.292 1.00 0.00 N
|
| 479 |
+
ATOM 478 NH2 ARG A 61 14.266 20.982 32.606 1.00 0.00 N
|
| 480 |
+
ATOM 479 CZ ARG A 61 13.058 21.342 33.017 1.00 0.00 C
|
| 481 |
+
ATOM 480 N TRP A 62 6.514 18.850 31.305 1.00 0.00 N
|
| 482 |
+
ATOM 481 CA TRP A 62 5.269 19.162 31.999 1.00 0.00 C
|
| 483 |
+
ATOM 482 C TRP A 62 4.191 18.133 31.675 1.00 0.00 C
|
| 484 |
+
ATOM 483 CB TRP A 62 4.782 20.564 31.628 1.00 0.00 C
|
| 485 |
+
ATOM 484 O TRP A 62 3.433 17.719 32.555 1.00 0.00 O
|
| 486 |
+
ATOM 485 CG TRP A 62 5.676 21.667 32.110 1.00 0.00 C
|
| 487 |
+
ATOM 486 CD1 TRP A 62 6.520 22.434 31.355 1.00 0.00 C
|
| 488 |
+
ATOM 487 CD2 TRP A 62 5.819 22.123 33.459 1.00 0.00 C
|
| 489 |
+
ATOM 488 CE2 TRP A 62 6.766 23.170 33.449 1.00 0.00 C
|
| 490 |
+
ATOM 489 CE3 TRP A 62 5.235 21.747 34.677 1.00 0.00 C
|
| 491 |
+
ATOM 490 NE1 TRP A 62 7.178 23.340 32.154 1.00 0.00 N
|
| 492 |
+
ATOM 491 CH2 TRP A 62 6.559 23.459 35.788 1.00 0.00 C
|
| 493 |
+
ATOM 492 CZ2 TRP A 62 7.144 23.847 34.611 1.00 0.00 C
|
| 494 |
+
ATOM 493 CZ3 TRP A 62 5.613 22.422 35.832 1.00 0.00 C
|
| 495 |
+
ATOM 494 N TRP A 63 4.132 17.560 30.506 1.00 0.00 N
|
| 496 |
+
ATOM 495 CA TRP A 63 2.834 17.063 30.060 1.00 0.00 C
|
| 497 |
+
ATOM 496 C TRP A 63 2.882 15.558 29.820 1.00 0.00 C
|
| 498 |
+
ATOM 497 CB TRP A 63 2.393 17.782 28.782 1.00 0.00 C
|
| 499 |
+
ATOM 498 O TRP A 63 1.852 14.881 29.881 1.00 0.00 O
|
| 500 |
+
ATOM 499 CG TRP A 63 2.211 19.261 28.947 1.00 0.00 C
|
| 501 |
+
ATOM 500 CD1 TRP A 63 3.052 20.248 28.514 1.00 0.00 C
|
| 502 |
+
ATOM 501 CD2 TRP A 63 1.122 19.921 29.599 1.00 0.00 C
|
| 503 |
+
ATOM 502 CE2 TRP A 63 1.366 21.310 29.521 1.00 0.00 C
|
| 504 |
+
ATOM 503 CE3 TRP A 63 -0.041 19.471 30.240 1.00 0.00 C
|
| 505 |
+
ATOM 504 NE1 TRP A 63 2.550 21.482 28.855 1.00 0.00 N
|
| 506 |
+
ATOM 505 CH2 TRP A 63 -0.638 21.788 30.684 1.00 0.00 C
|
| 507 |
+
ATOM 506 CZ2 TRP A 63 0.490 22.254 30.062 1.00 0.00 C
|
| 508 |
+
ATOM 507 CZ3 TRP A 63 -0.912 20.413 30.777 1.00 0.00 C
|
| 509 |
+
ATOM 508 N CYS A 64 4.024 14.986 29.473 1.00 0.00 N
|
| 510 |
+
ATOM 509 CA CYS A 64 4.189 13.555 29.247 1.00 0.00 C
|
| 511 |
+
ATOM 510 C CYS A 64 5.490 13.050 29.860 1.00 0.00 C
|
| 512 |
+
ATOM 511 CB CYS A 64 4.166 13.243 27.751 1.00 0.00 C
|
| 513 |
+
ATOM 512 O CYS A 64 6.309 13.844 30.328 1.00 0.00 O
|
| 514 |
+
ATOM 513 SG CYS A 64 5.495 14.039 26.820 1.00 0.00 S
|
| 515 |
+
ATOM 514 N ASN A 65 5.602 11.760 29.940 1.00 0.00 N
|
| 516 |
+
ATOM 515 CA ASN A 65 6.788 11.126 30.505 1.00 0.00 C
|
| 517 |
+
ATOM 516 C ASN A 65 7.599 10.397 29.437 1.00 0.00 C
|
| 518 |
+
ATOM 517 CB ASN A 65 6.397 10.159 31.626 1.00 0.00 C
|
| 519 |
+
ATOM 518 O ASN A 65 7.123 9.428 28.845 1.00 0.00 O
|
| 520 |
+
ATOM 519 CG ASN A 65 7.598 9.626 32.381 1.00 0.00 C
|
| 521 |
+
ATOM 520 ND2 ASN A 65 7.347 8.986 33.517 1.00 0.00 N
|
| 522 |
+
ATOM 521 OD1 ASN A 65 8.741 9.788 31.949 1.00 0.00 O
|
| 523 |
+
ATOM 522 N ASP A 66 8.813 10.866 29.185 1.00 0.00 N
|
| 524 |
+
ATOM 523 CA ASP A 66 9.653 10.206 28.192 1.00 0.00 C
|
| 525 |
+
ATOM 524 C ASP A 66 10.763 9.398 28.860 1.00 0.00 C
|
| 526 |
+
ATOM 525 CB ASP A 66 10.256 11.233 27.231 1.00 0.00 C
|
| 527 |
+
ATOM 526 O ASP A 66 11.652 8.876 28.183 1.00 0.00 O
|
| 528 |
+
ATOM 527 CG ASP A 66 11.125 12.263 27.933 1.00 0.00 C
|
| 529 |
+
ATOM 528 OD1 ASP A 66 11.416 12.097 29.138 1.00 0.00 O
|
| 530 |
+
ATOM 529 OD2 ASP A 66 11.518 13.252 27.277 1.00 0.00 O
|
| 531 |
+
ATOM 530 N GLY A 67 10.833 9.293 30.216 1.00 0.00 N
|
| 532 |
+
ATOM 531 CA GLY A 67 11.784 8.504 30.981 1.00 0.00 C
|
| 533 |
+
ATOM 532 C GLY A 67 13.144 9.165 31.105 1.00 0.00 C
|
| 534 |
+
ATOM 533 O GLY A 67 14.079 8.576 31.652 1.00 0.00 O
|
| 535 |
+
ATOM 534 N ARG A 68 13.262 10.333 30.571 1.00 0.00 N
|
| 536 |
+
ATOM 535 CA ARG A 68 14.582 10.951 30.484 1.00 0.00 C
|
| 537 |
+
ATOM 536 C ARG A 68 14.572 12.352 31.086 1.00 0.00 C
|
| 538 |
+
ATOM 537 CB ARG A 68 15.055 11.008 29.030 1.00 0.00 C
|
| 539 |
+
ATOM 538 O ARG A 68 15.592 12.824 31.591 1.00 0.00 O
|
| 540 |
+
ATOM 539 CG ARG A 68 15.285 9.642 28.403 1.00 0.00 C
|
| 541 |
+
ATOM 540 CD ARG A 68 15.682 9.754 26.938 1.00 0.00 C
|
| 542 |
+
ATOM 541 NE ARG A 68 15.696 8.449 26.282 1.00 0.00 N
|
| 543 |
+
ATOM 542 NH1 ARG A 68 15.983 9.293 24.151 1.00 0.00 N
|
| 544 |
+
ATOM 543 NH2 ARG A 68 15.838 7.030 24.482 1.00 0.00 N
|
| 545 |
+
ATOM 544 CZ ARG A 68 15.839 8.260 24.973 1.00 0.00 C
|
| 546 |
+
ATOM 545 N THR A 69 13.528 13.055 30.948 1.00 0.00 N
|
| 547 |
+
ATOM 546 CA THR A 69 13.440 14.438 31.400 1.00 0.00 C
|
| 548 |
+
ATOM 547 C THR A 69 13.385 14.507 32.924 1.00 0.00 C
|
| 549 |
+
ATOM 548 CB THR A 69 12.204 15.142 30.808 1.00 0.00 C
|
| 550 |
+
ATOM 549 O THR A 69 12.462 13.974 33.542 1.00 0.00 O
|
| 551 |
+
ATOM 550 CG2 THR A 69 12.096 16.578 31.309 1.00 0.00 C
|
| 552 |
+
ATOM 551 OG1 THR A 69 12.308 15.153 29.379 1.00 0.00 O
|
| 553 |
+
ATOM 552 N PRO A 70 14.365 15.195 33.554 1.00 0.00 N
|
| 554 |
+
ATOM 553 CA PRO A 70 14.324 15.340 35.011 1.00 0.00 C
|
| 555 |
+
ATOM 554 C PRO A 70 13.170 16.221 35.484 1.00 0.00 C
|
| 556 |
+
ATOM 555 CB PRO A 70 15.674 15.984 35.339 1.00 0.00 C
|
| 557 |
+
ATOM 556 O PRO A 70 12.897 17.262 34.882 1.00 0.00 O
|
| 558 |
+
ATOM 557 CG PRO A 70 16.529 15.707 34.146 1.00 0.00 C
|
| 559 |
+
ATOM 558 CD PRO A 70 15.648 15.639 32.933 1.00 0.00 C
|
| 560 |
+
ATOM 559 N GLY A 71 12.493 15.749 36.549 1.00 0.00 N
|
| 561 |
+
ATOM 560 CA GLY A 71 11.460 16.563 37.171 1.00 0.00 C
|
| 562 |
+
ATOM 561 C GLY A 71 10.191 16.648 36.345 1.00 0.00 C
|
| 563 |
+
ATOM 562 O GLY A 71 9.371 17.546 36.548 1.00 0.00 O
|
| 564 |
+
ATOM 563 N SER A 72 10.012 15.776 35.441 1.00 0.00 N
|
| 565 |
+
ATOM 564 CA SER A 72 8.815 15.744 34.606 1.00 0.00 C
|
| 566 |
+
ATOM 565 C SER A 72 7.554 15.609 35.452 1.00 0.00 C
|
| 567 |
+
ATOM 566 CB SER A 72 8.892 14.592 33.604 1.00 0.00 C
|
| 568 |
+
ATOM 567 O SER A 72 7.511 14.810 36.389 1.00 0.00 O
|
| 569 |
+
ATOM 568 OG SER A 72 7.676 14.468 32.885 1.00 0.00 O
|
| 570 |
+
ATOM 569 N ARG A 73 6.544 16.378 35.148 1.00 0.00 N
|
| 571 |
+
ATOM 570 CA ARG A 73 5.293 16.384 35.900 1.00 0.00 C
|
| 572 |
+
ATOM 571 C ARG A 73 4.263 15.463 35.256 1.00 0.00 C
|
| 573 |
+
ATOM 572 CB ARG A 73 4.735 17.806 36.001 1.00 0.00 C
|
| 574 |
+
ATOM 573 O ARG A 73 3.302 15.047 35.907 1.00 0.00 O
|
| 575 |
+
ATOM 574 CG ARG A 73 5.595 18.749 36.825 1.00 0.00 C
|
| 576 |
+
ATOM 575 CD ARG A 73 4.813 19.970 37.287 1.00 0.00 C
|
| 577 |
+
ATOM 576 NE ARG A 73 5.636 20.866 38.093 1.00 0.00 N
|
| 578 |
+
ATOM 577 NH1 ARG A 73 3.872 22.167 38.825 1.00 0.00 N
|
| 579 |
+
ATOM 578 NH2 ARG A 73 6.009 22.640 39.503 1.00 0.00 N
|
| 580 |
+
ATOM 579 CZ ARG A 73 5.171 21.889 38.805 1.00 0.00 C
|
| 581 |
+
ATOM 580 N ASN A 74 4.388 15.286 34.059 1.00 0.00 N
|
| 582 |
+
ATOM 581 CA ASN A 74 3.508 14.370 33.341 1.00 0.00 C
|
| 583 |
+
ATOM 582 C ASN A 74 2.038 14.667 33.624 1.00 0.00 C
|
| 584 |
+
ATOM 583 CB ASN A 74 3.836 12.920 33.702 1.00 0.00 C
|
| 585 |
+
ATOM 584 O ASN A 74 1.284 13.774 34.015 1.00 0.00 O
|
| 586 |
+
ATOM 585 CG ASN A 74 3.129 11.921 32.806 1.00 0.00 C
|
| 587 |
+
ATOM 586 ND2 ASN A 74 3.125 10.658 33.213 1.00 0.00 N
|
| 588 |
+
ATOM 587 OD1 ASN A 74 2.592 12.283 31.755 1.00 0.00 O
|
| 589 |
+
ATOM 588 N LEU A 75 1.555 15.839 33.396 1.00 0.00 N
|
| 590 |
+
ATOM 589 CA LEU A 75 0.222 16.299 33.768 1.00 0.00 C
|
| 591 |
+
ATOM 590 C LEU A 75 -0.841 15.665 32.876 1.00 0.00 C
|
| 592 |
+
ATOM 591 CB LEU A 75 0.137 17.825 33.677 1.00 0.00 C
|
| 593 |
+
ATOM 592 O LEU A 75 -2.024 15.661 33.220 1.00 0.00 O
|
| 594 |
+
ATOM 593 CG LEU A 75 1.012 18.612 34.654 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD1 LEU A 75 0.910 20.108 34.370 1.00 0.00 C
|
| 596 |
+
ATOM 595 CD2 LEU A 75 0.613 18.307 36.094 1.00 0.00 C
|
| 597 |
+
ATOM 596 N CYS A 76 -0.452 15.126 31.733 1.00 0.00 N
|
| 598 |
+
ATOM 597 CA CYS A 76 -1.389 14.398 30.884 1.00 0.00 C
|
| 599 |
+
ATOM 598 C CYS A 76 -1.421 12.920 31.249 1.00 0.00 C
|
| 600 |
+
ATOM 599 CB CYS A 76 -1.016 14.561 29.411 1.00 0.00 C
|
| 601 |
+
ATOM 600 O CYS A 76 -2.252 12.167 30.738 1.00 0.00 O
|
| 602 |
+
ATOM 601 SG CYS A 76 -1.205 16.248 28.794 1.00 0.00 S
|
| 603 |
+
ATOM 602 N ASN A 77 -0.550 12.478 32.097 1.00 0.00 N
|
| 604 |
+
ATOM 603 CA ASN A 77 -0.483 11.102 32.574 1.00 0.00 C
|
| 605 |
+
ATOM 604 C ASN A 77 -0.398 10.110 31.417 1.00 0.00 C
|
| 606 |
+
ATOM 605 CB ASN A 77 -1.690 10.781 33.460 1.00 0.00 C
|
| 607 |
+
ATOM 606 O ASN A 77 -1.113 9.106 31.400 1.00 0.00 O
|
| 608 |
+
ATOM 607 CG ASN A 77 -1.489 9.529 34.291 1.00 0.00 C
|
| 609 |
+
ATOM 608 ND2 ASN A 77 -2.560 8.768 34.483 1.00 0.00 N
|
| 610 |
+
ATOM 609 OD1 ASN A 77 -0.382 9.250 34.756 1.00 0.00 O
|
| 611 |
+
ATOM 610 N ILE A 78 0.545 10.312 30.485 1.00 0.00 N
|
| 612 |
+
ATOM 611 CA ILE A 78 0.790 9.433 29.347 1.00 0.00 C
|
| 613 |
+
ATOM 612 C ILE A 78 2.287 9.367 29.057 1.00 0.00 C
|
| 614 |
+
ATOM 613 CB ILE A 78 0.020 9.904 28.093 1.00 0.00 C
|
| 615 |
+
ATOM 614 O ILE A 78 3.036 10.278 29.421 1.00 0.00 O
|
| 616 |
+
ATOM 615 CG1 ILE A 78 0.478 11.308 27.682 1.00 0.00 C
|
| 617 |
+
ATOM 616 CG2 ILE A 78 -1.490 9.872 28.342 1.00 0.00 C
|
| 618 |
+
ATOM 617 CD1 ILE A 78 -0.134 11.802 26.378 1.00 0.00 C
|
| 619 |
+
ATOM 618 N PRO A 79 2.726 8.229 28.447 1.00 0.00 N
|
| 620 |
+
ATOM 619 CA PRO A 79 4.081 8.250 27.894 1.00 0.00 C
|
| 621 |
+
ATOM 620 C PRO A 79 4.218 9.199 26.704 1.00 0.00 C
|
| 622 |
+
ATOM 621 CB PRO A 79 4.308 6.798 27.462 1.00 0.00 C
|
| 623 |
+
ATOM 622 O PRO A 79 3.288 9.332 25.905 1.00 0.00 O
|
| 624 |
+
ATOM 623 CG PRO A 79 2.946 6.283 27.126 1.00 0.00 C
|
| 625 |
+
ATOM 624 CD PRO A 79 1.950 6.934 28.043 1.00 0.00 C
|
| 626 |
+
ATOM 625 N CYS A 80 5.374 9.850 26.616 1.00 0.00 N
|
| 627 |
+
ATOM 626 CA CYS A 80 5.574 10.781 25.512 1.00 0.00 C
|
| 628 |
+
ATOM 627 C CYS A 80 5.489 10.062 24.170 1.00 0.00 C
|
| 629 |
+
ATOM 628 CB CYS A 80 6.926 11.483 25.640 1.00 0.00 C
|
| 630 |
+
ATOM 629 O CYS A 80 5.155 10.673 23.154 1.00 0.00 O
|
| 631 |
+
ATOM 630 SG CYS A 80 7.064 12.533 27.102 1.00 0.00 S
|
| 632 |
+
ATOM 631 N SER A 81 5.692 8.758 24.116 1.00 0.00 N
|
| 633 |
+
ATOM 632 CA SER A 81 5.618 7.965 22.894 1.00 0.00 C
|
| 634 |
+
ATOM 633 C SER A 81 4.201 7.949 22.330 1.00 0.00 C
|
| 635 |
+
ATOM 634 CB SER A 81 6.089 6.533 23.155 1.00 0.00 C
|
| 636 |
+
ATOM 635 O SER A 81 4.011 7.809 21.120 1.00 0.00 O
|
| 637 |
+
ATOM 636 OG SER A 81 5.298 5.919 24.157 1.00 0.00 O
|
| 638 |
+
ATOM 637 N ALA A 82 3.231 8.066 23.145 1.00 0.00 N
|
| 639 |
+
ATOM 638 CA ALA A 82 1.842 8.092 22.693 1.00 0.00 C
|
| 640 |
+
ATOM 639 C ALA A 82 1.574 9.314 21.819 1.00 0.00 C
|
| 641 |
+
ATOM 640 CB ALA A 82 0.893 8.077 23.888 1.00 0.00 C
|
| 642 |
+
ATOM 641 O ALA A 82 0.655 9.306 20.996 1.00 0.00 O
|
| 643 |
+
ATOM 642 N LEU A 83 2.375 10.347 22.007 1.00 0.00 N
|
| 644 |
+
ATOM 643 CA LEU A 83 2.188 11.594 21.274 1.00 0.00 C
|
| 645 |
+
ATOM 644 C LEU A 83 2.724 11.474 19.851 1.00 0.00 C
|
| 646 |
+
ATOM 645 CB LEU A 83 2.882 12.752 21.997 1.00 0.00 C
|
| 647 |
+
ATOM 646 O LEU A 83 2.493 12.355 19.020 1.00 0.00 O
|
| 648 |
+
ATOM 647 CG LEU A 83 2.392 13.056 23.414 1.00 0.00 C
|
| 649 |
+
ATOM 648 CD1 LEU A 83 3.277 14.111 24.067 1.00 0.00 C
|
| 650 |
+
ATOM 649 CD2 LEU A 83 0.936 13.512 23.390 1.00 0.00 C
|
| 651 |
+
ATOM 650 N LEU A 84 3.395 10.390 19.515 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA LEU A 84 4.026 10.215 18.212 1.00 0.00 C
|
| 653 |
+
ATOM 652 C LEU A 84 3.195 9.294 17.324 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB LEU A 84 5.440 9.650 18.372 1.00 0.00 C
|
| 655 |
+
ATOM 654 O LEU A 84 3.623 8.931 16.226 1.00 0.00 O
|
| 656 |
+
ATOM 655 CG LEU A 84 6.437 10.522 19.136 1.00 0.00 C
|
| 657 |
+
ATOM 656 CD1 LEU A 84 7.764 9.791 19.301 1.00 0.00 C
|
| 658 |
+
ATOM 657 CD2 LEU A 84 6.640 11.853 18.420 1.00 0.00 C
|
| 659 |
+
ATOM 658 N SER A 85 2.017 8.926 17.799 1.00 0.00 N
|
| 660 |
+
ATOM 659 CA SER A 85 1.128 8.016 17.085 1.00 0.00 C
|
| 661 |
+
ATOM 660 C SER A 85 0.441 8.717 15.917 1.00 0.00 C
|
| 662 |
+
ATOM 661 CB SER A 85 0.077 7.438 18.033 1.00 0.00 C
|
| 663 |
+
ATOM 662 O SER A 85 0.185 9.922 15.973 1.00 0.00 O
|
| 664 |
+
ATOM 663 OG SER A 85 -0.898 6.701 17.314 1.00 0.00 O
|
| 665 |
+
ATOM 664 N SER A 86 0.144 7.970 14.856 1.00 0.00 N
|
| 666 |
+
ATOM 665 CA SER A 86 -0.655 8.505 13.760 1.00 0.00 C
|
| 667 |
+
ATOM 666 C SER A 86 -2.077 8.817 14.212 1.00 0.00 C
|
| 668 |
+
ATOM 667 CB SER A 86 -0.689 7.521 12.589 1.00 0.00 C
|
| 669 |
+
ATOM 668 O SER A 86 -2.771 9.624 13.590 1.00 0.00 O
|
| 670 |
+
ATOM 669 OG SER A 86 -1.196 6.265 13.003 1.00 0.00 O
|
| 671 |
+
ATOM 670 N ASP A 87 -2.560 8.041 15.150 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA ASP A 87 -3.773 8.428 15.864 1.00 0.00 C
|
| 673 |
+
ATOM 672 C ASP A 87 -3.490 9.550 16.860 1.00 0.00 C
|
| 674 |
+
ATOM 673 CB ASP A 87 -4.379 7.223 16.587 1.00 0.00 C
|
| 675 |
+
ATOM 674 O ASP A 87 -2.824 9.333 17.875 1.00 0.00 O
|
| 676 |
+
ATOM 675 CG ASP A 87 -5.668 7.556 17.315 1.00 0.00 C
|
| 677 |
+
ATOM 676 OD1 ASP A 87 -6.182 8.684 17.161 1.00 0.00 O
|
| 678 |
+
ATOM 677 OD2 ASP A 87 -6.174 6.682 18.053 1.00 0.00 O
|
| 679 |
+
ATOM 678 N ILE A 88 -4.126 10.736 16.650 1.00 0.00 N
|
| 680 |
+
ATOM 679 CA ILE A 88 -3.719 11.923 17.393 1.00 0.00 C
|
| 681 |
+
ATOM 680 C ILE A 88 -4.610 12.093 18.622 1.00 0.00 C
|
| 682 |
+
ATOM 681 CB ILE A 88 -3.778 13.191 16.510 1.00 0.00 C
|
| 683 |
+
ATOM 682 O ILE A 88 -4.622 13.156 19.246 1.00 0.00 O
|
| 684 |
+
ATOM 683 CG1 ILE A 88 -5.201 13.407 15.981 1.00 0.00 C
|
| 685 |
+
ATOM 684 CG2 ILE A 88 -2.773 13.093 15.359 1.00 0.00 C
|
| 686 |
+
ATOM 685 CD1 ILE A 88 -5.430 14.781 15.367 1.00 0.00 C
|
| 687 |
+
ATOM 686 N THR A 89 -5.380 11.005 18.972 1.00 0.00 N
|
| 688 |
+
ATOM 687 CA THR A 89 -6.289 11.068 20.112 1.00 0.00 C
|
| 689 |
+
ATOM 688 C THR A 89 -5.546 11.501 21.373 1.00 0.00 C
|
| 690 |
+
ATOM 689 CB THR A 89 -6.971 9.710 20.358 1.00 0.00 C
|
| 691 |
+
ATOM 690 O THR A 89 -6.002 12.393 22.093 1.00 0.00 O
|
| 692 |
+
ATOM 691 CG2 THR A 89 -7.874 9.762 21.586 1.00 0.00 C
|
| 693 |
+
ATOM 692 OG1 THR A 89 -7.761 9.364 19.213 1.00 0.00 O
|
| 694 |
+
ATOM 693 N ALA A 90 -4.399 10.872 21.648 1.00 0.00 N
|
| 695 |
+
ATOM 694 CA ALA A 90 -3.622 11.215 22.837 1.00 0.00 C
|
| 696 |
+
ATOM 695 C ALA A 90 -3.147 12.664 22.783 1.00 0.00 C
|
| 697 |
+
ATOM 696 CB ALA A 90 -2.430 10.273 22.983 1.00 0.00 C
|
| 698 |
+
ATOM 697 O ALA A 90 -3.196 13.379 23.786 1.00 0.00 O
|
| 699 |
+
ATOM 698 N SER A 91 -2.676 13.091 21.600 1.00 0.00 N
|
| 700 |
+
ATOM 699 CA SER A 91 -2.245 14.474 21.424 1.00 0.00 C
|
| 701 |
+
ATOM 700 C SER A 91 -3.388 15.448 21.689 1.00 0.00 C
|
| 702 |
+
ATOM 701 CB SER A 91 -1.698 14.690 20.013 1.00 0.00 C
|
| 703 |
+
ATOM 702 O SER A 91 -3.205 16.458 22.371 1.00 0.00 O
|
| 704 |
+
ATOM 703 OG SER A 91 -0.544 13.897 19.793 1.00 0.00 O
|
| 705 |
+
ATOM 704 N VAL A 92 -4.535 15.193 21.172 1.00 0.00 N
|
| 706 |
+
ATOM 705 CA VAL A 92 -5.685 16.083 21.290 1.00 0.00 C
|
| 707 |
+
ATOM 706 C VAL A 92 -6.169 16.111 22.738 1.00 0.00 C
|
| 708 |
+
ATOM 707 CB VAL A 92 -6.834 15.653 20.352 1.00 0.00 C
|
| 709 |
+
ATOM 708 O VAL A 92 -6.467 17.179 23.279 1.00 0.00 O
|
| 710 |
+
ATOM 709 CG1 VAL A 92 -8.135 16.360 20.733 1.00 0.00 C
|
| 711 |
+
ATOM 710 CG2 VAL A 92 -6.472 15.942 18.897 1.00 0.00 C
|
| 712 |
+
ATOM 711 N ASN A 93 -6.232 14.926 23.402 1.00 0.00 N
|
| 713 |
+
ATOM 712 CA ASN A 93 -6.661 14.873 24.796 1.00 0.00 C
|
| 714 |
+
ATOM 713 C ASN A 93 -5.722 15.664 25.702 1.00 0.00 C
|
| 715 |
+
ATOM 714 CB ASN A 93 -6.764 13.423 25.271 1.00 0.00 C
|
| 716 |
+
ATOM 715 O ASN A 93 -6.172 16.370 26.606 1.00 0.00 O
|
| 717 |
+
ATOM 716 CG ASN A 93 -7.982 12.711 24.717 1.00 0.00 C
|
| 718 |
+
ATOM 717 ND2 ASN A 93 -7.958 11.383 24.747 1.00 0.00 N
|
| 719 |
+
ATOM 718 OD1 ASN A 93 -8.936 13.348 24.263 1.00 0.00 O
|
| 720 |
+
ATOM 719 N CYS A 94 -4.431 15.562 25.444 1.00 0.00 N
|
| 721 |
+
ATOM 720 CA CYS A 94 -3.473 16.329 26.234 1.00 0.00 C
|
| 722 |
+
ATOM 721 C CYS A 94 -3.577 17.818 25.922 1.00 0.00 C
|
| 723 |
+
ATOM 722 CB CYS A 94 -2.048 15.842 25.971 1.00 0.00 C
|
| 724 |
+
ATOM 723 O CYS A 94 -3.530 18.651 26.829 1.00 0.00 O
|
| 725 |
+
ATOM 724 SG CYS A 94 -0.820 16.543 27.093 1.00 0.00 S
|
| 726 |
+
ATOM 725 N ALA A 95 -3.753 18.183 24.660 1.00 0.00 N
|
| 727 |
+
ATOM 726 CA ALA A 95 -3.903 19.577 24.249 1.00 0.00 C
|
| 728 |
+
ATOM 727 C ALA A 95 -5.077 20.236 24.967 1.00 0.00 C
|
| 729 |
+
ATOM 728 CB ALA A 95 -4.089 19.669 22.737 1.00 0.00 C
|
| 730 |
+
ATOM 729 O ALA A 95 -5.004 21.409 25.341 1.00 0.00 O
|
| 731 |
+
ATOM 730 N LYS A 96 -6.163 19.486 25.158 1.00 0.00 N
|
| 732 |
+
ATOM 731 CA LYS A 96 -7.329 19.998 25.872 1.00 0.00 C
|
| 733 |
+
ATOM 732 C LYS A 96 -6.977 20.363 27.311 1.00 0.00 C
|
| 734 |
+
ATOM 733 CB LYS A 96 -8.462 18.969 25.855 1.00 0.00 C
|
| 735 |
+
ATOM 734 O LYS A 96 -7.485 21.350 27.848 1.00 0.00 O
|
| 736 |
+
ATOM 735 CG LYS A 96 -9.185 18.867 24.520 1.00 0.00 C
|
| 737 |
+
ATOM 736 CD LYS A 96 -10.243 17.771 24.540 1.00 0.00 C
|
| 738 |
+
ATOM 737 CE LYS A 96 -10.945 17.646 23.195 1.00 0.00 C
|
| 739 |
+
ATOM 738 NZ LYS A 96 -11.904 16.501 23.175 1.00 0.00 N
|
| 740 |
+
ATOM 739 N LYS A 97 -6.076 19.594 27.918 1.00 0.00 N
|
| 741 |
+
ATOM 740 CA LYS A 97 -5.636 19.905 29.276 1.00 0.00 C
|
| 742 |
+
ATOM 741 C LYS A 97 -4.733 21.134 29.292 1.00 0.00 C
|
| 743 |
+
ATOM 742 CB LYS A 97 -4.908 18.710 29.891 1.00 0.00 C
|
| 744 |
+
ATOM 743 O LYS A 97 -4.848 21.984 30.178 1.00 0.00 O
|
| 745 |
+
ATOM 744 CG LYS A 97 -5.811 17.524 30.198 1.00 0.00 C
|
| 746 |
+
ATOM 745 CD LYS A 97 -5.051 16.413 30.910 1.00 0.00 C
|
| 747 |
+
ATOM 746 CE LYS A 97 -5.941 15.205 31.171 1.00 0.00 C
|
| 748 |
+
ATOM 747 NZ LYS A 97 -5.198 14.107 31.860 1.00 0.00 N
|
| 749 |
+
ATOM 748 N ILE A 98 -3.868 21.213 28.288 1.00 0.00 N
|
| 750 |
+
ATOM 749 CA ILE A 98 -2.890 22.291 28.198 1.00 0.00 C
|
| 751 |
+
ATOM 750 C ILE A 98 -3.608 23.622 27.983 1.00 0.00 C
|
| 752 |
+
ATOM 751 CB ILE A 98 -1.873 22.041 27.062 1.00 0.00 C
|
| 753 |
+
ATOM 752 O ILE A 98 -3.275 24.625 28.620 1.00 0.00 O
|
| 754 |
+
ATOM 753 CG1 ILE A 98 -1.003 20.820 27.384 1.00 0.00 C
|
| 755 |
+
ATOM 754 CG2 ILE A 98 -1.010 23.283 26.827 1.00 0.00 C
|
| 756 |
+
ATOM 755 CD1 ILE A 98 -0.177 20.321 26.206 1.00 0.00 C
|
| 757 |
+
ATOM 756 N VAL A 99 -4.600 23.660 27.056 1.00 0.00 N
|
| 758 |
+
ATOM 757 CA VAL A 99 -5.236 24.905 26.634 1.00 0.00 C
|
| 759 |
+
ATOM 758 C VAL A 99 -6.118 25.442 27.758 1.00 0.00 C
|
| 760 |
+
ATOM 759 CB VAL A 99 -6.071 24.707 25.350 1.00 0.00 C
|
| 761 |
+
ATOM 760 O VAL A 99 -6.616 26.567 27.682 1.00 0.00 O
|
| 762 |
+
ATOM 761 CG1 VAL A 99 -7.398 24.020 25.668 1.00 0.00 C
|
| 763 |
+
ATOM 762 CG2 VAL A 99 -6.313 26.048 24.659 1.00 0.00 C
|
| 764 |
+
ATOM 763 N SER A 100 -6.429 24.649 28.780 1.00 0.00 N
|
| 765 |
+
ATOM 764 CA SER A 100 -7.147 25.166 29.942 1.00 0.00 C
|
| 766 |
+
ATOM 765 C SER A 100 -6.446 26.389 30.524 1.00 0.00 C
|
| 767 |
+
ATOM 766 CB SER A 100 -7.278 24.084 31.015 1.00 0.00 C
|
| 768 |
+
ATOM 767 O SER A 100 -7.092 27.255 31.120 1.00 0.00 O
|
| 769 |
+
ATOM 768 OG SER A 100 -6.013 23.775 31.575 1.00 0.00 O
|
| 770 |
+
ATOM 769 N ASN A 101 -5.237 26.525 30.194 1.00 0.00 N
|
| 771 |
+
ATOM 770 CA ASN A 101 -4.483 27.707 30.599 1.00 0.00 C
|
| 772 |
+
ATOM 771 C ASN A 101 -4.298 28.679 29.437 1.00 0.00 C
|
| 773 |
+
ATOM 772 CB ASN A 101 -3.124 27.305 31.176 1.00 0.00 C
|
| 774 |
+
ATOM 773 O ASN A 101 -3.471 29.591 29.511 1.00 0.00 O
|
| 775 |
+
ATOM 774 CG ASN A 101 -3.248 26.520 32.468 1.00 0.00 C
|
| 776 |
+
ATOM 775 ND2 ASN A 101 -2.285 25.641 32.723 1.00 0.00 N
|
| 777 |
+
ATOM 776 OD1 ASN A 101 -4.201 26.701 33.230 1.00 0.00 O
|
| 778 |
+
ATOM 777 N GLY A 102 -5.152 28.434 28.400 1.00 0.00 N
|
| 779 |
+
ATOM 778 CA GLY A 102 -5.067 29.242 27.194 1.00 0.00 C
|
| 780 |
+
ATOM 779 C GLY A 102 -4.116 28.671 26.159 1.00 0.00 C
|
| 781 |
+
ATOM 780 O GLY A 102 -3.254 27.853 26.485 1.00 0.00 O
|
| 782 |
+
ATOM 781 N MET A 103 -4.212 29.107 24.900 1.00 0.00 N
|
| 783 |
+
ATOM 782 CA MET A 103 -3.377 28.602 23.815 1.00 0.00 C
|
| 784 |
+
ATOM 783 C MET A 103 -1.986 29.223 23.863 1.00 0.00 C
|
| 785 |
+
ATOM 784 CB MET A 103 -4.028 28.882 22.459 1.00 0.00 C
|
| 786 |
+
ATOM 785 O MET A 103 -1.128 28.901 23.039 1.00 0.00 O
|
| 787 |
+
ATOM 786 CG MET A 103 -5.007 27.807 22.016 1.00 0.00 C
|
| 788 |
+
ATOM 787 SD MET A 103 -5.506 27.993 20.260 1.00 0.00 S
|
| 789 |
+
ATOM 788 CE MET A 103 -4.145 27.113 19.445 1.00 0.00 C
|
| 790 |
+
ATOM 789 N ASN A 104 -1.839 30.076 24.830 1.00 0.00 N
|
| 791 |
+
ATOM 790 CA ASN A 104 -0.558 30.767 24.935 1.00 0.00 C
|
| 792 |
+
ATOM 791 C ASN A 104 0.568 29.808 25.308 1.00 0.00 C
|
| 793 |
+
ATOM 792 CB ASN A 104 -0.645 31.906 25.953 1.00 0.00 C
|
| 794 |
+
ATOM 793 O ASN A 104 1.742 30.178 25.272 1.00 0.00 O
|
| 795 |
+
ATOM 794 CG ASN A 104 -1.450 33.085 25.443 1.00 0.00 C
|
| 796 |
+
ATOM 795 ND2 ASN A 104 -2.171 33.745 26.343 1.00 0.00 N
|
| 797 |
+
ATOM 796 OD1 ASN A 104 -1.423 33.402 24.251 1.00 0.00 O
|
| 798 |
+
ATOM 797 N ALA A 105 0.214 28.598 25.567 1.00 0.00 N
|
| 799 |
+
ATOM 798 CA ALA A 105 1.220 27.587 25.883 1.00 0.00 C
|
| 800 |
+
ATOM 799 C ALA A 105 2.037 27.221 24.647 1.00 0.00 C
|
| 801 |
+
ATOM 800 CB ALA A 105 0.558 26.342 26.467 1.00 0.00 C
|
| 802 |
+
ATOM 801 O ALA A 105 3.179 26.772 24.760 1.00 0.00 O
|
| 803 |
+
ATOM 802 N TRP A 106 1.488 27.385 23.498 1.00 0.00 N
|
| 804 |
+
ATOM 803 CA TRP A 106 2.218 27.170 22.253 1.00 0.00 C
|
| 805 |
+
ATOM 804 C TRP A 106 2.793 28.479 21.725 1.00 0.00 C
|
| 806 |
+
ATOM 805 CB TRP A 106 1.307 26.535 21.199 1.00 0.00 C
|
| 807 |
+
ATOM 806 O TRP A 106 2.066 29.302 21.163 1.00 0.00 O
|
| 808 |
+
ATOM 807 CG TRP A 106 0.951 25.106 21.481 1.00 0.00 C
|
| 809 |
+
ATOM 808 CD1 TRP A 106 1.709 24.000 21.216 1.00 0.00 C
|
| 810 |
+
ATOM 809 CD2 TRP A 106 -0.258 24.631 22.081 1.00 0.00 C
|
| 811 |
+
ATOM 810 CE2 TRP A 106 -0.165 23.222 22.149 1.00 0.00 C
|
| 812 |
+
ATOM 811 CE3 TRP A 106 -1.411 25.258 22.569 1.00 0.00 C
|
| 813 |
+
ATOM 812 NE1 TRP A 106 1.044 22.864 21.615 1.00 0.00 N
|
| 814 |
+
ATOM 813 CH2 TRP A 106 -2.301 23.072 23.157 1.00 0.00 C
|
| 815 |
+
ATOM 814 CZ2 TRP A 106 -1.183 22.432 22.687 1.00 0.00 C
|
| 816 |
+
ATOM 815 CZ3 TRP A 106 -2.424 24.469 23.103 1.00 0.00 C
|
| 817 |
+
ATOM 816 N VAL A 107 4.090 28.670 21.919 1.00 0.00 N
|
| 818 |
+
ATOM 817 CA VAL A 107 4.792 29.889 21.530 1.00 0.00 C
|
| 819 |
+
ATOM 818 C VAL A 107 4.608 30.138 20.035 1.00 0.00 C
|
| 820 |
+
ATOM 819 CB VAL A 107 6.297 29.811 21.877 1.00 0.00 C
|
| 821 |
+
ATOM 820 O VAL A 107 4.418 31.279 19.609 1.00 0.00 O
|
| 822 |
+
ATOM 821 CG1 VAL A 107 7.057 30.973 21.242 1.00 0.00 C
|
| 823 |
+
ATOM 822 CG2 VAL A 107 6.495 29.800 23.390 1.00 0.00 C
|
| 824 |
+
ATOM 823 N ALA A 108 4.579 29.116 19.284 1.00 0.00 N
|
| 825 |
+
ATOM 824 CA ALA A 108 4.422 29.263 17.840 1.00 0.00 C
|
| 826 |
+
ATOM 825 C ALA A 108 3.046 29.824 17.491 1.00 0.00 C
|
| 827 |
+
ATOM 826 CB ALA A 108 4.639 27.922 17.142 1.00 0.00 C
|
| 828 |
+
ATOM 827 O ALA A 108 2.923 30.685 16.616 1.00 0.00 O
|
| 829 |
+
ATOM 828 N TRP A 109 2.034 29.303 18.150 1.00 0.00 N
|
| 830 |
+
ATOM 829 CA TRP A 109 0.696 29.837 17.922 1.00 0.00 C
|
| 831 |
+
ATOM 830 C TRP A 109 0.635 31.321 18.270 1.00 0.00 C
|
| 832 |
+
ATOM 831 CB TRP A 109 -0.339 29.064 18.745 1.00 0.00 C
|
| 833 |
+
ATOM 832 O TRP A 109 0.084 32.121 17.510 1.00 0.00 O
|
| 834 |
+
ATOM 833 CG TRP A 109 -1.738 29.583 18.606 1.00 0.00 C
|
| 835 |
+
ATOM 834 CD1 TRP A 109 -2.613 29.332 17.587 1.00 0.00 C
|
| 836 |
+
ATOM 835 CD2 TRP A 109 -2.422 30.449 19.517 1.00 0.00 C
|
| 837 |
+
ATOM 836 CE2 TRP A 109 -3.710 30.680 18.987 1.00 0.00 C
|
| 838 |
+
ATOM 837 CE3 TRP A 109 -2.071 31.050 20.733 1.00 0.00 C
|
| 839 |
+
ATOM 838 NE1 TRP A 109 -3.801 29.988 17.809 1.00 0.00 N
|
| 840 |
+
ATOM 839 CH2 TRP A 109 -4.280 32.066 20.819 1.00 0.00 C
|
| 841 |
+
ATOM 840 CZ2 TRP A 109 -4.649 31.489 19.632 1.00 0.00 C
|
| 842 |
+
ATOM 841 CZ3 TRP A 109 -3.007 31.855 21.374 1.00 0.00 C
|
| 843 |
+
ATOM 842 N ARG A 110 1.155 31.657 19.405 1.00 0.00 N
|
| 844 |
+
ATOM 843 CA ARG A 110 1.130 33.043 19.861 1.00 0.00 C
|
| 845 |
+
ATOM 844 C ARG A 110 1.810 33.963 18.854 1.00 0.00 C
|
| 846 |
+
ATOM 845 CB ARG A 110 1.806 33.171 21.228 1.00 0.00 C
|
| 847 |
+
ATOM 846 O ARG A 110 1.304 35.048 18.556 1.00 0.00 O
|
| 848 |
+
ATOM 847 CG ARG A 110 1.723 34.566 21.827 1.00 0.00 C
|
| 849 |
+
ATOM 848 CD ARG A 110 2.407 34.638 23.185 1.00 0.00 C
|
| 850 |
+
ATOM 849 NE ARG A 110 3.842 34.387 23.080 1.00 0.00 N
|
| 851 |
+
ATOM 850 NH1 ARG A 110 4.142 33.960 25.330 1.00 0.00 N
|
| 852 |
+
ATOM 851 NH2 ARG A 110 5.925 33.863 23.892 1.00 0.00 N
|
| 853 |
+
ATOM 852 CZ ARG A 110 4.633 34.071 24.100 1.00 0.00 C
|
| 854 |
+
ATOM 853 N ASN A 111 2.892 33.539 18.275 1.00 0.00 N
|
| 855 |
+
ATOM 854 CA ASN A 111 3.729 34.404 17.449 1.00 0.00 C
|
| 856 |
+
ATOM 855 C ASN A 111 3.262 34.413 15.996 1.00 0.00 C
|
| 857 |
+
ATOM 856 CB ASN A 111 5.194 33.974 17.534 1.00 0.00 C
|
| 858 |
+
ATOM 857 O ASN A 111 3.474 35.392 15.278 1.00 0.00 O
|
| 859 |
+
ATOM 858 CG ASN A 111 5.807 34.254 18.893 1.00 0.00 C
|
| 860 |
+
ATOM 859 ND2 ASN A 111 6.951 33.636 19.166 1.00 0.00 N
|
| 861 |
+
ATOM 860 OD1 ASN A 111 5.257 35.017 19.691 1.00 0.00 O
|
| 862 |
+
ATOM 861 N ARG A 112 2.649 33.343 15.560 1.00 0.00 N
|
| 863 |
+
ATOM 862 CA ARG A 112 2.474 33.204 14.118 1.00 0.00 C
|
| 864 |
+
ATOM 863 C ARG A 112 0.999 33.068 13.756 1.00 0.00 C
|
| 865 |
+
ATOM 864 CB ARG A 112 3.255 31.996 13.595 1.00 0.00 C
|
| 866 |
+
ATOM 865 O ARG A 112 0.629 33.175 12.584 1.00 0.00 O
|
| 867 |
+
ATOM 866 CG ARG A 112 4.747 32.058 13.879 1.00 0.00 C
|
| 868 |
+
ATOM 867 CD ARG A 112 5.470 32.970 12.897 1.00 0.00 C
|
| 869 |
+
ATOM 868 NE ARG A 112 6.902 32.684 12.849 1.00 0.00 N
|
| 870 |
+
ATOM 869 NH1 ARG A 112 7.545 34.888 12.600 1.00 0.00 N
|
| 871 |
+
ATOM 870 NH2 ARG A 112 9.126 33.230 12.678 1.00 0.00 N
|
| 872 |
+
ATOM 871 CZ ARG A 112 7.854 33.602 12.709 1.00 0.00 C
|
| 873 |
+
ATOM 872 N CYS A 113 0.185 32.750 14.731 1.00 0.00 N
|
| 874 |
+
ATOM 873 CA CYS A 113 -1.224 32.512 14.437 1.00 0.00 C
|
| 875 |
+
ATOM 874 C CYS A 113 -2.102 33.577 15.082 1.00 0.00 C
|
| 876 |
+
ATOM 875 CB CYS A 113 -1.646 31.127 14.925 1.00 0.00 C
|
| 877 |
+
ATOM 876 O CYS A 113 -2.979 34.144 14.426 1.00 0.00 O
|
| 878 |
+
ATOM 877 SG CYS A 113 -0.643 29.782 14.255 1.00 0.00 S
|
| 879 |
+
ATOM 878 N LYS A 114 -1.831 33.865 16.305 1.00 0.00 N
|
| 880 |
+
ATOM 879 CA LYS A 114 -2.670 34.828 17.013 1.00 0.00 C
|
| 881 |
+
ATOM 880 C LYS A 114 -2.759 36.145 16.249 1.00 0.00 C
|
| 882 |
+
ATOM 881 CB LYS A 114 -2.132 35.075 18.423 1.00 0.00 C
|
| 883 |
+
ATOM 882 O LYS A 114 -1.738 36.701 15.837 1.00 0.00 O
|
| 884 |
+
ATOM 883 CG LYS A 114 -3.065 35.889 19.307 1.00 0.00 C
|
| 885 |
+
ATOM 884 CD LYS A 114 -2.480 36.090 20.700 1.00 0.00 C
|
| 886 |
+
ATOM 885 CE LYS A 114 -3.407 36.915 21.582 1.00 0.00 C
|
| 887 |
+
ATOM 886 NZ LYS A 114 -2.826 37.139 22.940 1.00 0.00 N
|
| 888 |
+
ATOM 887 N GLY A 115 -4.020 36.613 16.038 1.00 0.00 N
|
| 889 |
+
ATOM 888 CA GLY A 115 -4.238 37.888 15.371 1.00 0.00 C
|
| 890 |
+
ATOM 889 C GLY A 115 -4.284 37.770 13.859 1.00 0.00 C
|
| 891 |
+
ATOM 890 O GLY A 115 -4.453 38.770 13.158 1.00 0.00 O
|
| 892 |
+
ATOM 891 N THR A 116 -4.024 36.603 13.312 1.00 0.00 N
|
| 893 |
+
ATOM 892 CA THR A 116 -4.133 36.382 11.874 1.00 0.00 C
|
| 894 |
+
ATOM 893 C THR A 116 -5.501 35.809 11.517 1.00 0.00 C
|
| 895 |
+
ATOM 894 CB THR A 116 -3.029 35.433 11.370 1.00 0.00 C
|
| 896 |
+
ATOM 895 O THR A 116 -6.338 35.594 12.396 1.00 0.00 O
|
| 897 |
+
ATOM 896 CG2 THR A 116 -1.663 35.843 11.910 1.00 0.00 C
|
| 898 |
+
ATOM 897 OG1 THR A 116 -3.320 34.098 11.803 1.00 0.00 O
|
| 899 |
+
ATOM 898 N ASP A 117 -5.733 35.683 10.246 1.00 0.00 N
|
| 900 |
+
ATOM 899 CA ASP A 117 -6.945 35.011 9.789 1.00 0.00 C
|
| 901 |
+
ATOM 900 C ASP A 117 -6.817 33.496 9.922 1.00 0.00 C
|
| 902 |
+
ATOM 901 CB ASP A 117 -7.254 35.388 8.338 1.00 0.00 C
|
| 903 |
+
ATOM 902 O ASP A 117 -6.439 32.813 8.967 1.00 0.00 O
|
| 904 |
+
ATOM 903 CG ASP A 117 -8.525 34.741 7.816 1.00 0.00 C
|
| 905 |
+
ATOM 904 OD1 ASP A 117 -9.307 34.192 8.622 1.00 0.00 O
|
| 906 |
+
ATOM 905 OD2 ASP A 117 -8.744 34.778 6.585 1.00 0.00 O
|
| 907 |
+
ATOM 906 N VAL A 118 -7.128 32.960 11.115 1.00 0.00 N
|
| 908 |
+
ATOM 907 CA VAL A 118 -6.935 31.538 11.380 1.00 0.00 C
|
| 909 |
+
ATOM 908 C VAL A 118 -7.980 30.724 10.621 1.00 0.00 C
|
| 910 |
+
ATOM 909 CB VAL A 118 -7.011 31.227 12.892 1.00 0.00 C
|
| 911 |
+
ATOM 910 O VAL A 118 -7.793 29.528 10.383 1.00 0.00 O
|
| 912 |
+
ATOM 911 CG1 VAL A 118 -5.802 31.808 13.623 1.00 0.00 C
|
| 913 |
+
ATOM 912 CG2 VAL A 118 -8.310 31.771 13.483 1.00 0.00 C
|
| 914 |
+
ATOM 913 N GLN A 119 -9.070 31.367 10.135 1.00 0.00 N
|
| 915 |
+
ATOM 914 CA GLN A 119 -10.084 30.653 9.368 1.00 0.00 C
|
| 916 |
+
ATOM 915 C GLN A 119 -9.551 30.245 7.998 1.00 0.00 C
|
| 917 |
+
ATOM 916 CB GLN A 119 -11.340 31.511 9.207 1.00 0.00 C
|
| 918 |
+
ATOM 917 O GLN A 119 -10.033 29.280 7.400 1.00 0.00 O
|
| 919 |
+
ATOM 918 CG GLN A 119 -12.151 31.658 10.487 1.00 0.00 C
|
| 920 |
+
ATOM 919 CD GLN A 119 -12.611 30.326 11.049 1.00 0.00 C
|
| 921 |
+
ATOM 920 NE2 GLN A 119 -12.674 30.229 12.372 1.00 0.00 N
|
| 922 |
+
ATOM 921 OE1 GLN A 119 -12.906 29.390 10.298 1.00 0.00 O
|
| 923 |
+
ATOM 922 N ALA A 120 -8.620 30.921 7.594 1.00 0.00 N
|
| 924 |
+
ATOM 923 CA ALA A 120 -8.037 30.612 6.292 1.00 0.00 C
|
| 925 |
+
ATOM 924 C ALA A 120 -7.425 29.214 6.283 1.00 0.00 C
|
| 926 |
+
ATOM 925 CB ALA A 120 -6.983 31.652 5.920 1.00 0.00 C
|
| 927 |
+
ATOM 926 O ALA A 120 -7.330 28.577 5.231 1.00 0.00 O
|
| 928 |
+
ATOM 927 N TRP A 121 -7.076 28.715 7.496 1.00 0.00 N
|
| 929 |
+
ATOM 928 CA TRP A 121 -6.379 27.437 7.604 1.00 0.00 C
|
| 930 |
+
ATOM 929 C TRP A 121 -7.337 26.273 7.374 1.00 0.00 C
|
| 931 |
+
ATOM 930 CB TRP A 121 -5.714 27.303 8.976 1.00 0.00 C
|
| 932 |
+
ATOM 931 O TRP A 121 -6.903 25.143 7.138 1.00 0.00 O
|
| 933 |
+
ATOM 932 CG TRP A 121 -4.489 28.152 9.146 1.00 0.00 C
|
| 934 |
+
ATOM 933 CD1 TRP A 121 -4.426 29.409 9.678 1.00 0.00 C
|
| 935 |
+
ATOM 934 CD2 TRP A 121 -3.152 27.805 8.775 1.00 0.00 C
|
| 936 |
+
ATOM 935 CE2 TRP A 121 -2.327 28.900 9.112 1.00 0.00 C
|
| 937 |
+
ATOM 936 CE3 TRP A 121 -2.570 26.671 8.191 1.00 0.00 C
|
| 938 |
+
ATOM 937 NE1 TRP A 121 -3.128 29.865 9.661 1.00 0.00 N
|
| 939 |
+
ATOM 938 CH2 TRP A 121 -0.405 27.775 8.311 1.00 0.00 C
|
| 940 |
+
ATOM 939 CZ2 TRP A 121 -0.948 28.896 8.884 1.00 0.00 C
|
| 941 |
+
ATOM 940 CZ3 TRP A 121 -1.198 26.670 7.964 1.00 0.00 C
|
| 942 |
+
ATOM 941 N ILE A 122 -8.606 26.595 7.369 1.00 0.00 N
|
| 943 |
+
ATOM 942 CA ILE A 122 -9.536 25.497 7.131 1.00 0.00 C
|
| 944 |
+
ATOM 943 C ILE A 122 -10.440 25.833 5.947 1.00 0.00 C
|
| 945 |
+
ATOM 944 CB ILE A 122 -10.386 25.194 8.386 1.00 0.00 C
|
| 946 |
+
ATOM 945 O ILE A 122 -11.446 25.157 5.714 1.00 0.00 O
|
| 947 |
+
ATOM 946 CG1 ILE A 122 -11.162 26.443 8.819 1.00 0.00 C
|
| 948 |
+
ATOM 947 CG2 ILE A 122 -9.501 24.676 9.524 1.00 0.00 C
|
| 949 |
+
ATOM 948 CD1 ILE A 122 -12.259 26.168 9.838 1.00 0.00 C
|
| 950 |
+
ATOM 949 N ARG A 123 -10.128 26.905 5.270 1.00 0.00 N
|
| 951 |
+
ATOM 950 CA ARG A 123 -10.869 27.287 4.071 1.00 0.00 C
|
| 952 |
+
ATOM 951 C ARG A 123 -10.811 26.187 3.016 1.00 0.00 C
|
| 953 |
+
ATOM 952 CB ARG A 123 -10.321 28.595 3.495 1.00 0.00 C
|
| 954 |
+
ATOM 953 O ARG A 123 -9.734 25.678 2.702 1.00 0.00 O
|
| 955 |
+
ATOM 954 CG ARG A 123 -11.176 29.184 2.384 1.00 0.00 C
|
| 956 |
+
ATOM 955 CD ARG A 123 -10.590 30.485 1.852 1.00 0.00 C
|
| 957 |
+
ATOM 956 NE ARG A 123 -10.583 31.530 2.872 1.00 0.00 N
|
| 958 |
+
ATOM 957 NH1 ARG A 123 -8.709 32.605 2.053 1.00 0.00 N
|
| 959 |
+
ATOM 958 NH2 ARG A 123 -9.777 33.411 3.915 1.00 0.00 N
|
| 960 |
+
ATOM 959 CZ ARG A 123 -9.690 32.513 2.945 1.00 0.00 C
|
| 961 |
+
ATOM 960 N GLY A 124 -11.975 25.802 2.513 1.00 0.00 N
|
| 962 |
+
ATOM 961 CA GLY A 124 -12.049 24.802 1.461 1.00 0.00 C
|
| 963 |
+
ATOM 962 C GLY A 124 -12.103 23.381 1.990 1.00 0.00 C
|
| 964 |
+
ATOM 963 O GLY A 124 -12.111 22.424 1.213 1.00 0.00 O
|
| 965 |
+
ATOM 964 N CYS A 125 -12.009 23.254 3.269 1.00 0.00 N
|
| 966 |
+
ATOM 965 CA CYS A 125 -12.107 21.922 3.855 1.00 0.00 C
|
| 967 |
+
ATOM 966 C CYS A 125 -13.563 21.496 4.004 1.00 0.00 C
|
| 968 |
+
ATOM 967 CB CYS A 125 -11.414 21.882 5.216 1.00 0.00 C
|
| 969 |
+
ATOM 968 O CYS A 125 -14.408 22.293 4.419 1.00 0.00 O
|
| 970 |
+
ATOM 969 SG CYS A 125 -9.657 22.299 5.150 1.00 0.00 S
|
| 971 |
+
ATOM 970 N ARG A 126 -13.922 20.335 3.599 1.00 0.00 N
|
| 972 |
+
ATOM 971 CA ARG A 126 -15.225 19.743 3.883 1.00 0.00 C
|
| 973 |
+
ATOM 972 C ARG A 126 -15.248 19.107 5.269 1.00 0.00 C
|
| 974 |
+
ATOM 973 CB ARG A 126 -15.586 18.701 2.822 1.00 0.00 C
|
| 975 |
+
ATOM 974 O ARG A 126 -14.815 17.966 5.441 1.00 0.00 O
|
| 976 |
+
ATOM 975 CG ARG A 126 -15.749 19.277 1.424 1.00 0.00 C
|
| 977 |
+
ATOM 976 CD ARG A 126 -16.152 18.207 0.418 1.00 0.00 C
|
| 978 |
+
ATOM 977 NE ARG A 126 -16.183 18.734 -0.944 1.00 0.00 N
|
| 979 |
+
ATOM 978 NH1 ARG A 126 -16.774 16.728 -1.926 1.00 0.00 N
|
| 980 |
+
ATOM 979 NH2 ARG A 126 -16.476 18.598 -3.218 1.00 0.00 N
|
| 981 |
+
ATOM 980 CZ ARG A 126 -16.477 18.019 -2.026 1.00 0.00 C
|
| 982 |
+
ATOM 981 N LEU A 127 -15.599 19.845 6.292 1.00 0.00 N
|
| 983 |
+
ATOM 982 CA LEU A 127 -15.495 19.406 7.679 1.00 0.00 C
|
| 984 |
+
ATOM 983 C LEU A 127 -16.871 19.090 8.254 1.00 0.00 C
|
| 985 |
+
ATOM 984 CB LEU A 127 -14.806 20.476 8.531 1.00 0.00 C
|
| 986 |
+
ATOM 985 O LEU A 127 -17.858 19.744 7.909 1.00 0.00 O
|
| 987 |
+
ATOM 986 CG LEU A 127 -13.391 20.873 8.108 1.00 0.00 C
|
| 988 |
+
ATOM 987 CD1 LEU A 127 -12.958 22.144 8.832 1.00 0.00 C
|
| 989 |
+
ATOM 988 CD2 LEU A 127 -12.413 19.736 8.379 1.00 0.00 C
|
| 990 |
+
ATOM 989 OXT LEU A 127 -16.332 18.209 8.880 1.00 0.00 O
|
| 991 |
+
TER 990 LEU A 127
|
| 992 |
+
CONECT 48 969
|
| 993 |
+
CONECT 238 877
|
| 994 |
+
CONECT 513 630
|
| 995 |
+
CONECT 601 724
|
| 996 |
+
CONECT 630 513
|
| 997 |
+
CONECT 724 601
|
| 998 |
+
CONECT 877 238
|
| 999 |
+
CONECT 969 48
|
| 1000 |
+
END
|
1at5/1at5_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1bdl/1bdl_ligand.mol2
ADDED
|
@@ -0,0 +1,180 @@
|
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|
|
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|
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|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1bdl_ligand
|
| 7 |
+
81 83 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -13.6500 15.0960 42.0230 C.3 1 IM1 0.0905
|
| 14 |
+
2 C2 -13.0110 16.2490 42.7830 C.3 1 IM1 -0.0320
|
| 15 |
+
3 C3 -14.5580 14.3960 43.0250 C.3 1 IM1 -0.0320
|
| 16 |
+
4 C4 -14.5160 15.6670 40.9040 C.3 1 IM1 -0.0320
|
| 17 |
+
5 O5 -12.6090 14.2160 41.6550 O.3 1 IM1 -0.2581
|
| 18 |
+
6 C6 -12.3090 13.6110 40.4230 C.2 1 IM1 0.3204
|
| 19 |
+
7 O7 -11.1620 13.7590 39.9980 O.2 1 IM1 -0.3775
|
| 20 |
+
8 N8 -13.1870 12.9030 39.7080 N.am 1 IM1 -0.2550
|
| 21 |
+
9 C9 -12.8170 12.2760 38.4290 C.3 1 IM1 0.0794
|
| 22 |
+
10 C10 -13.9030 11.2450 38.0990 C.3 1 IM1 0.0064
|
| 23 |
+
11 C11 -13.4030 9.8120 38.2280 C.ar 1 IM1 -0.0408
|
| 24 |
+
12 C12 -14.0170 8.8020 37.4810 C.ar 1 IM1 -0.0603
|
| 25 |
+
13 C13 -13.5710 7.4880 37.6000 C.ar 1 IM1 -0.0686
|
| 26 |
+
14 C14 -12.5130 7.1850 38.4560 C.ar 1 IM1 -0.0687
|
| 27 |
+
15 C15 -11.9010 8.1870 39.2070 C.ar 1 IM1 -0.0686
|
| 28 |
+
16 C16 -12.3420 9.5010 39.0930 C.ar 1 IM1 -0.0603
|
| 29 |
+
17 C17 -12.4860 13.1280 37.1410 C.3 1 IM1 0.0823
|
| 30 |
+
18 O18 -11.2820 12.5710 36.5960 O.3 1 IM1 -0.3892
|
| 31 |
+
19 C19 -13.5780 13.1830 36.0370 C.3 1 IM1 -0.0029
|
| 32 |
+
20 C20 -13.1420 13.2530 34.5700 C.3 1 IM1 0.0607
|
| 33 |
+
21 C21 -14.4070 13.0000 33.7130 C.3 1 IM1 0.0007
|
| 34 |
+
22 C22 -14.2220 13.1810 32.2030 C.ar 1 IM1 -0.0405
|
| 35 |
+
23 C23 -14.8930 14.2080 31.5350 C.ar 1 IM1 -0.0602
|
| 36 |
+
24 C24 -14.7020 14.3900 30.1680 C.ar 1 IM1 -0.0686
|
| 37 |
+
25 C25 -13.8480 13.5420 29.4700 C.ar 1 IM1 -0.0687
|
| 38 |
+
26 C26 -13.1750 12.5190 30.1290 C.ar 1 IM1 -0.0686
|
| 39 |
+
27 C27 -13.3650 12.3340 31.4920 C.ar 1 IM1 -0.0602
|
| 40 |
+
28 C28 -12.4650 14.5780 34.2000 C.2 1 IM1 0.1836
|
| 41 |
+
29 O29 -12.8250 15.6470 34.7020 O.2 1 IM1 -0.3964
|
| 42 |
+
30 N30 -11.4980 14.5200 33.2920 N.am 1 IM1 -0.2660
|
| 43 |
+
31 C31 -10.7480 15.6810 32.7980 C.3 1 IM1 0.1193
|
| 44 |
+
32 C32 -9.3160 15.7850 33.4010 C.3 1 IM1 -0.0078
|
| 45 |
+
33 C34 -9.3890 15.8910 34.9160 C.3 1 IM1 -0.0583
|
| 46 |
+
34 C35 -10.6210 15.4560 31.2890 C.2 1 IM1 0.1379
|
| 47 |
+
35 N36 -9.7840 14.5510 30.8120 N.pl3 1 IM1 -0.2628
|
| 48 |
+
36 C37 -9.9720 14.5780 29.4460 C.2 1 IM1 0.0252
|
| 49 |
+
37 C38 -10.9460 15.5330 29.1670 C.2 1 IM1 -0.0367
|
| 50 |
+
38 N39 -11.3380 16.0690 30.3710 N.2 1 IM1 -0.3371
|
| 51 |
+
39 H1 -13.7901 16.9622 43.0902 H 1 IM1 0.0260
|
| 52 |
+
40 H2 -12.2836 16.7579 42.1335 H 1 IM1 0.0260
|
| 53 |
+
41 H3 -12.4974 15.8605 43.6748 H 1 IM1 0.0260
|
| 54 |
+
42 H4 -15.0555 13.5450 42.5368 H 1 IM1 0.0260
|
| 55 |
+
43 H5 -15.3166 15.1042 43.3896 H 1 IM1 0.0260
|
| 56 |
+
44 H6 -13.9579 14.0330 43.8724 H 1 IM1 0.0260
|
| 57 |
+
45 H7 -13.8760 16.1774 40.1692 H 1 IM1 0.0260
|
| 58 |
+
46 H8 -15.2342 16.3853 41.3263 H 1 IM1 0.0260
|
| 59 |
+
47 H9 -15.0621 14.8500 40.4097 H 1 IM1 0.0260
|
| 60 |
+
48 H10 -14.1204 12.7961 40.0506 H 1 IM1 0.1873
|
| 61 |
+
49 H11 -11.8895 11.7238 38.6407 H 1 IM1 0.0604
|
| 62 |
+
50 H12 -14.2429 11.4086 37.0657 H 1 IM1 0.0449
|
| 63 |
+
51 H13 -14.7471 11.3879 38.7897 H 1 IM1 0.0449
|
| 64 |
+
52 H14 -14.8362 9.0406 36.8124 H 1 IM1 0.0557
|
| 65 |
+
53 H15 -14.0467 6.7004 37.0268 H 1 IM1 0.0599
|
| 66 |
+
54 H16 -12.1637 6.1621 38.5381 H 1 IM1 0.0559
|
| 67 |
+
55 H17 -11.0846 7.9431 39.8772 H 1 IM1 0.0599
|
| 68 |
+
56 H18 -11.8667 10.2847 39.6718 H 1 IM1 0.0557
|
| 69 |
+
57 H19 -12.2958 14.1629 37.4615 H 1 IM1 0.0619
|
| 70 |
+
58 H20 -11.0380 13.0515 35.8136 H 1 IM1 0.2099
|
| 71 |
+
59 H21 -14.1926 14.0737 36.2343 H 1 IM1 0.0320
|
| 72 |
+
60 H22 -14.1955 12.2795 36.1478 H 1 IM1 0.0320
|
| 73 |
+
61 H23 -12.4181 12.4464 34.3821 H 1 IM1 0.0561
|
| 74 |
+
62 H24 -15.1883 13.6991 34.0458 H 1 IM1 0.0453
|
| 75 |
+
63 H25 -14.7385 11.9668 33.8932 H 1 IM1 0.0453
|
| 76 |
+
64 H26 -15.5623 14.8631 32.0808 H 1 IM1 0.0557
|
| 77 |
+
65 H27 -15.2172 15.1901 29.6490 H 1 IM1 0.0599
|
| 78 |
+
66 H28 -13.7061 13.6798 28.4042 H 1 IM1 0.0559
|
| 79 |
+
67 H29 -12.5041 11.8679 29.5803 H 1 IM1 0.0599
|
| 80 |
+
68 H30 -12.8483 11.5317 32.0062 H 1 IM1 0.0557
|
| 81 |
+
69 H31 -11.2643 13.6223 32.9185 H 1 IM1 0.1887
|
| 82 |
+
70 H32 -11.3021 16.6065 33.0131 H 1 IM1 0.0796
|
| 83 |
+
71 C5 -8.6165 17.0357 32.8370 C.3 1 IM1 -0.0583
|
| 84 |
+
72 H33 -8.7407 14.8884 33.1271 H 1 IM1 0.0345
|
| 85 |
+
73 H34 -8.3716 15.9637 35.3279 H 1 IM1 0.0235
|
| 86 |
+
74 H35 -9.8862 14.9980 35.3225 H 1 IM1 0.0235
|
| 87 |
+
75 H36 -9.9619 16.7880 35.1936 H 1 IM1 0.0235
|
| 88 |
+
76 H37 -9.1335 13.9557 31.3442 H 1 IM1 0.2372
|
| 89 |
+
77 H38 -9.4509 13.9615 28.7150 H 1 IM1 0.0794
|
| 90 |
+
78 H39 -11.3251 15.8038 28.1827 H 1 IM1 0.0408
|
| 91 |
+
79 H40 -8.5620 16.9623 31.7408 H 1 IM1 0.0235
|
| 92 |
+
80 H41 -7.5997 17.1052 33.2508 H 1 IM1 0.0235
|
| 93 |
+
81 H42 -9.1882 17.9330 33.1164 H 1 IM1 0.0235
|
| 94 |
+
@<TRIPOS>BOND
|
| 95 |
+
1 1 2 1
|
| 96 |
+
2 1 3 1
|
| 97 |
+
3 1 4 1
|
| 98 |
+
4 1 5 1
|
| 99 |
+
5 5 6 1
|
| 100 |
+
6 6 7 2
|
| 101 |
+
7 6 8 am
|
| 102 |
+
8 8 9 1
|
| 103 |
+
9 9 10 1
|
| 104 |
+
10 9 17 1
|
| 105 |
+
11 10 11 1
|
| 106 |
+
12 11 12 ar
|
| 107 |
+
13 11 16 ar
|
| 108 |
+
14 12 13 ar
|
| 109 |
+
15 13 14 ar
|
| 110 |
+
16 14 15 ar
|
| 111 |
+
17 15 16 ar
|
| 112 |
+
18 17 18 1
|
| 113 |
+
19 17 19 1
|
| 114 |
+
20 19 20 1
|
| 115 |
+
21 20 21 1
|
| 116 |
+
22 20 28 1
|
| 117 |
+
23 21 22 1
|
| 118 |
+
24 22 23 ar
|
| 119 |
+
25 22 27 ar
|
| 120 |
+
26 23 24 ar
|
| 121 |
+
27 24 25 ar
|
| 122 |
+
28 25 26 ar
|
| 123 |
+
29 26 27 ar
|
| 124 |
+
30 28 29 2
|
| 125 |
+
31 28 30 am
|
| 126 |
+
32 30 31 1
|
| 127 |
+
33 31 32 1
|
| 128 |
+
34 31 34 1
|
| 129 |
+
35 32 33 1
|
| 130 |
+
36 34 35 1
|
| 131 |
+
37 34 38 2
|
| 132 |
+
38 35 36 1
|
| 133 |
+
39 36 37 2
|
| 134 |
+
40 37 38 1
|
| 135 |
+
41 2 39 1
|
| 136 |
+
42 2 40 1
|
| 137 |
+
43 2 41 1
|
| 138 |
+
44 3 42 1
|
| 139 |
+
45 3 43 1
|
| 140 |
+
46 3 44 1
|
| 141 |
+
47 4 45 1
|
| 142 |
+
48 4 46 1
|
| 143 |
+
49 4 47 1
|
| 144 |
+
50 8 48 1
|
| 145 |
+
51 9 49 1
|
| 146 |
+
52 10 50 1
|
| 147 |
+
53 10 51 1
|
| 148 |
+
54 12 52 1
|
| 149 |
+
55 13 53 1
|
| 150 |
+
56 14 54 1
|
| 151 |
+
57 15 55 1
|
| 152 |
+
58 16 56 1
|
| 153 |
+
59 17 57 1
|
| 154 |
+
60 18 58 1
|
| 155 |
+
61 19 59 1
|
| 156 |
+
62 19 60 1
|
| 157 |
+
63 20 61 1
|
| 158 |
+
64 21 62 1
|
| 159 |
+
65 21 63 1
|
| 160 |
+
66 23 64 1
|
| 161 |
+
67 24 65 1
|
| 162 |
+
68 25 66 1
|
| 163 |
+
69 26 67 1
|
| 164 |
+
70 27 68 1
|
| 165 |
+
71 30 69 1
|
| 166 |
+
72 31 70 1
|
| 167 |
+
73 32 71 1
|
| 168 |
+
74 32 72 1
|
| 169 |
+
75 33 73 1
|
| 170 |
+
76 33 74 1
|
| 171 |
+
77 33 75 1
|
| 172 |
+
78 35 76 1
|
| 173 |
+
79 36 77 1
|
| 174 |
+
80 37 78 1
|
| 175 |
+
81 71 79 1
|
| 176 |
+
82 71 80 1
|
| 177 |
+
83 71 81 1
|
| 178 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 179 |
+
1 IM1 1
|
| 180 |
+
|
1bdl/1bdl_ligand.sdf
ADDED
|
@@ -0,0 +1,168 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1bdl_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
80 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-13.6500 15.0960 42.0230 C 0 0 0 0 0
|
| 6 |
+
-13.0110 16.2490 42.7830 C 0 0 0 0 0
|
| 7 |
+
-14.5580 14.3960 43.0250 C 0 0 0 0 0
|
| 8 |
+
-14.5160 15.6670 40.9040 C 0 0 0 0 0
|
| 9 |
+
-12.6090 14.2160 41.6550 O 0 0 0 0 0
|
| 10 |
+
-12.3090 13.6110 40.4230 C 0 0 0 0 0
|
| 11 |
+
-11.1620 13.7590 39.9980 O 0 0 0 0 0
|
| 12 |
+
-13.1870 12.9030 39.7080 N 0 0 0 0 0
|
| 13 |
+
-12.8170 12.2760 38.4290 C 0 0 0 0 0
|
| 14 |
+
-13.9030 11.2450 38.0990 C 0 0 0 0 0
|
| 15 |
+
-13.4030 9.8120 38.2280 C 0 0 0 0 0
|
| 16 |
+
-14.0170 8.8020 37.4810 C 0 0 0 0 0
|
| 17 |
+
-13.5710 7.4880 37.6000 C 0 0 0 0 0
|
| 18 |
+
-12.5130 7.1850 38.4560 C 0 0 0 0 0
|
| 19 |
+
-11.9010 8.1870 39.2070 C 0 0 0 0 0
|
| 20 |
+
-12.3420 9.5010 39.0930 C 0 0 0 0 0
|
| 21 |
+
-12.4860 13.1280 37.1410 C 0 0 0 0 0
|
| 22 |
+
-11.2820 12.5710 36.5960 O 0 0 0 0 0
|
| 23 |
+
-13.5780 13.1830 36.0370 C 0 0 0 0 0
|
| 24 |
+
-13.1420 13.2530 34.5700 C 0 0 0 0 0
|
| 25 |
+
-14.4070 13.0000 33.7130 C 0 0 0 0 0
|
| 26 |
+
-14.2220 13.1810 32.2030 C 0 0 0 0 0
|
| 27 |
+
-14.8930 14.2080 31.5350 C 0 0 0 0 0
|
| 28 |
+
-14.7020 14.3900 30.1680 C 0 0 0 0 0
|
| 29 |
+
-13.8480 13.5420 29.4700 C 0 0 0 0 0
|
| 30 |
+
-13.1750 12.5190 30.1290 C 0 0 0 0 0
|
| 31 |
+
-13.3650 12.3340 31.4920 C 0 0 0 0 0
|
| 32 |
+
-12.4650 14.5780 34.2000 C 0 0 0 0 0
|
| 33 |
+
-12.8250 15.6470 34.7020 O 0 0 0 0 0
|
| 34 |
+
-11.4980 14.5200 33.2920 N 0 0 0 0 0
|
| 35 |
+
-10.7480 15.6810 32.7980 C 0 0 0 0 0
|
| 36 |
+
-9.3160 15.7850 33.4010 C 0 0 0 0 0
|
| 37 |
+
-9.3890 15.8910 34.9160 C 0 0 0 0 0
|
| 38 |
+
-10.6210 15.4560 31.2890 C 0 0 0 0 0
|
| 39 |
+
-9.7840 14.5510 30.8120 N 0 0 0 0 0
|
| 40 |
+
-9.9720 14.5780 29.4460 C 0 0 0 0 0
|
| 41 |
+
-10.9460 15.5330 29.1670 C 0 0 0 0 0
|
| 42 |
+
-11.3380 16.0690 30.3710 N 0 0 0 0 0
|
| 43 |
+
-8.6165 17.0357 32.8370 C 0 0 0 0 0
|
| 44 |
+
-12.5024 15.8627 43.6663 H 0 0 0 0 0
|
| 45 |
+
-12.2905 16.7524 42.1384 H 0 0 0 0 0
|
| 46 |
+
-13.7840 16.9549 43.0868 H 0 0 0 0 0
|
| 47 |
+
-14.9773 13.4993 42.5688 H 0 0 0 0 0
|
| 48 |
+
-13.9795 14.1201 43.9067 H 0 0 0 0 0
|
| 49 |
+
-15.3649 15.0693 43.3143 H 0 0 0 0 0
|
| 50 |
+
-13.8895 16.2321 40.2139 H 0 0 0 0 0
|
| 51 |
+
-15.0022 14.8506 40.3700 H 0 0 0 0 0
|
| 52 |
+
-15.2727 16.3248 41.3316 H 0 0 0 0 0
|
| 53 |
+
-14.1390 12.7939 40.0575 H 0 0 0 0 0
|
| 54 |
+
-11.8216 11.8870 38.6435 H 0 0 0 0 0
|
| 55 |
+
-14.2136 11.4017 37.0660 H 0 0 0 0 0
|
| 56 |
+
-14.7222 11.3808 38.8051 H 0 0 0 0 0
|
| 57 |
+
-14.8408 9.0419 36.8087 H 0 0 0 0 0
|
| 58 |
+
-14.0493 6.6961 37.0236 H 0 0 0 0 0
|
| 59 |
+
-12.1617 6.1565 38.5385 H 0 0 0 0 0
|
| 60 |
+
-11.0801 7.9418 39.8809 H 0 0 0 0 0
|
| 61 |
+
-11.8641 10.2890 39.6750 H 0 0 0 0 0
|
| 62 |
+
-12.4012 14.1665 37.4610 H 0 0 0 0 0
|
| 63 |
+
-11.0354 13.0565 35.8054 H 0 0 0 0 0
|
| 64 |
+
-14.1146 14.1146 36.2168 H 0 0 0 0 0
|
| 65 |
+
-14.1177 12.2402 36.1265 H 0 0 0 0 0
|
| 66 |
+
-12.3801 12.4965 34.3819 H 0 0 0 0 0
|
| 67 |
+
-15.1486 13.7347 34.0268 H 0 0 0 0 0
|
| 68 |
+
-14.6874 11.9585 33.8704 H 0 0 0 0 0
|
| 69 |
+
-15.5660 14.8667 32.0839 H 0 0 0 0 0
|
| 70 |
+
-15.2201 15.1946 29.6461 H 0 0 0 0 0
|
| 71 |
+
-13.7053 13.6806 28.3983 H 0 0 0 0 0
|
| 72 |
+
-12.5004 11.8643 29.5773 H 0 0 0 0 0
|
| 73 |
+
-12.8454 11.5273 32.0090 H 0 0 0 0 0
|
| 74 |
+
-11.2596 13.6044 32.9110 H 0 0 0 0 0
|
| 75 |
+
-11.2662 16.5994 33.0741 H 0 0 0 0 0
|
| 76 |
+
-8.7527 14.8907 33.1344 H 0 0 0 0 0
|
| 77 |
+
-9.9569 16.7802 35.1898 H 0 0 0 0 0
|
| 78 |
+
-9.8819 15.0056 35.3176 H 0 0 0 0 0
|
| 79 |
+
-8.3804 15.9630 35.3229 H 0 0 0 0 0
|
| 80 |
+
-9.4504 13.9610 28.7144 H 0 0 0 0 0
|
| 81 |
+
-11.3255 15.8041 28.1818 H 0 0 0 0 0
|
| 82 |
+
-8.5515 16.9558 31.7519 H 0 0 0 0 0
|
| 83 |
+
-9.1909 17.9229 33.1035 H 0 0 0 0 0
|
| 84 |
+
-7.6138 17.1105 33.2578 H 0 0 0 0 0
|
| 85 |
+
1 2 1 0 0 0
|
| 86 |
+
1 3 1 0 0 0
|
| 87 |
+
1 4 1 0 0 0
|
| 88 |
+
1 5 1 0 0 0
|
| 89 |
+
5 6 1 0 0 0
|
| 90 |
+
6 7 2 0 0 0
|
| 91 |
+
6 8 1 0 0 0
|
| 92 |
+
8 9 1 0 0 0
|
| 93 |
+
9 10 1 0 0 0
|
| 94 |
+
9 17 1 0 0 0
|
| 95 |
+
10 11 1 0 0 0
|
| 96 |
+
11 12 4 0 0 0
|
| 97 |
+
11 16 4 0 0 0
|
| 98 |
+
12 13 4 0 0 0
|
| 99 |
+
13 14 4 0 0 0
|
| 100 |
+
14 15 4 0 0 0
|
| 101 |
+
15 16 4 0 0 0
|
| 102 |
+
17 18 1 0 0 0
|
| 103 |
+
17 19 1 0 0 0
|
| 104 |
+
19 20 1 0 0 0
|
| 105 |
+
20 21 1 0 0 0
|
| 106 |
+
20 28 1 0 0 0
|
| 107 |
+
21 22 1 0 0 0
|
| 108 |
+
22 23 4 0 0 0
|
| 109 |
+
22 27 4 0 0 0
|
| 110 |
+
23 24 4 0 0 0
|
| 111 |
+
24 25 4 0 0 0
|
| 112 |
+
25 26 4 0 0 0
|
| 113 |
+
26 27 4 0 0 0
|
| 114 |
+
28 29 2 0 0 0
|
| 115 |
+
28 30 1 0 0 0
|
| 116 |
+
30 31 1 0 0 0
|
| 117 |
+
31 32 1 0 0 0
|
| 118 |
+
31 34 1 0 0 0
|
| 119 |
+
32 33 1 0 0 0
|
| 120 |
+
34 35 4 0 0 0
|
| 121 |
+
34 38 4 0 0 0
|
| 122 |
+
35 36 4 0 0 0
|
| 123 |
+
36 37 4 0 0 0
|
| 124 |
+
37 38 4 0 0 0
|
| 125 |
+
32 39 1 0 0 0
|
| 126 |
+
2 40 1 0 0 0
|
| 127 |
+
2 41 1 0 0 0
|
| 128 |
+
2 42 1 0 0 0
|
| 129 |
+
3 43 1 0 0 0
|
| 130 |
+
3 44 1 0 0 0
|
| 131 |
+
3 45 1 0 0 0
|
| 132 |
+
4 46 1 0 0 0
|
| 133 |
+
4 47 1 0 0 0
|
| 134 |
+
4 48 1 0 0 0
|
| 135 |
+
8 49 1 0 0 0
|
| 136 |
+
9 50 1 0 0 0
|
| 137 |
+
10 51 1 0 0 0
|
| 138 |
+
10 52 1 0 0 0
|
| 139 |
+
12 53 1 0 0 0
|
| 140 |
+
13 54 1 0 0 0
|
| 141 |
+
14 55 1 0 0 0
|
| 142 |
+
15 56 1 0 0 0
|
| 143 |
+
16 57 1 0 0 0
|
| 144 |
+
17 58 1 0 0 0
|
| 145 |
+
18 59 1 0 0 0
|
| 146 |
+
19 60 1 0 0 0
|
| 147 |
+
19 61 1 0 0 0
|
| 148 |
+
20 62 1 0 0 0
|
| 149 |
+
21 63 1 0 0 0
|
| 150 |
+
21 64 1 0 0 0
|
| 151 |
+
23 65 1 0 0 0
|
| 152 |
+
24 66 1 0 0 0
|
| 153 |
+
25 67 1 0 0 0
|
| 154 |
+
26 68 1 0 0 0
|
| 155 |
+
27 69 1 0 0 0
|
| 156 |
+
30 70 1 0 0 0
|
| 157 |
+
31 71 1 0 0 0
|
| 158 |
+
32 72 1 0 0 0
|
| 159 |
+
33 73 1 0 0 0
|
| 160 |
+
33 74 1 0 0 0
|
| 161 |
+
33 75 1 0 0 0
|
| 162 |
+
36 76 1 0 0 0
|
| 163 |
+
37 77 1 0 0 0
|
| 164 |
+
39 78 1 0 0 0
|
| 165 |
+
39 79 1 0 0 0
|
| 166 |
+
39 80 1 0 0 0
|
| 167 |
+
M END
|
| 168 |
+
$$$$
|
1bdl/1bdl_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1bdl/1bdl_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1l6m/1l6m_ligand.mol2
ADDED
|
@@ -0,0 +1,48 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1l6m_ligand
|
| 7 |
+
16 16 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O17 31.1090 76.4080 66.2180 O.co2 1 DBH -0.5646
|
| 14 |
+
2 C21 32.0030 75.6200 65.5910 C.2 1 DBH 0.0554
|
| 15 |
+
3 O9 33.0180 75.2480 66.1960 O.co2 1 DBH -0.5646
|
| 16 |
+
4 C18 31.6450 75.1920 64.1430 C.ar 1 DBH 0.0304
|
| 17 |
+
5 C15 32.4820 74.2040 63.4330 C.ar 1 DBH -0.0675
|
| 18 |
+
6 C12 32.1960 73.7700 62.1370 C.ar 1 DBH -0.0783
|
| 19 |
+
7 C3 30.5140 75.6890 63.4150 C.ar 1 DBH 0.1314
|
| 20 |
+
8 O3 29.6370 76.5890 63.8880 O.3 1 DBH -0.3332
|
| 21 |
+
9 C6 30.2330 75.2120 62.0490 C.ar 1 DBH 0.1200
|
| 22 |
+
10 C9 31.0810 74.2540 61.4240 C.ar 1 DBH -0.0390
|
| 23 |
+
11 O6 29.1390 75.7420 61.4610 O.3 1 DBH -0.3362
|
| 24 |
+
12 H1 33.3522 73.8000 63.9375 H 1 DBH 0.0527
|
| 25 |
+
13 H2 32.8481 73.0424 61.6675 H 1 DBH 0.0503
|
| 26 |
+
14 H3 28.9763 76.7629 63.2279 H 1 DBH 0.2460
|
| 27 |
+
15 H4 30.8730 73.9039 60.4194 H 1 DBH 0.0529
|
| 28 |
+
16 H5 28.7265 76.3559 62.0572 H 1 DBH 0.2443
|
| 29 |
+
@<TRIPOS>BOND
|
| 30 |
+
1 1 2 ar
|
| 31 |
+
2 2 3 ar
|
| 32 |
+
3 2 4 1
|
| 33 |
+
4 4 5 ar
|
| 34 |
+
5 4 7 ar
|
| 35 |
+
6 5 6 ar
|
| 36 |
+
7 6 10 ar
|
| 37 |
+
8 7 8 1
|
| 38 |
+
9 7 9 ar
|
| 39 |
+
10 9 10 ar
|
| 40 |
+
11 9 11 1
|
| 41 |
+
12 5 12 1
|
| 42 |
+
13 6 13 1
|
| 43 |
+
14 8 14 1
|
| 44 |
+
15 10 15 1
|
| 45 |
+
16 11 16 1
|
| 46 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 47 |
+
1 DBH 1
|
| 48 |
+
|
1l6m/1l6m_ligand.sdf
ADDED
|
@@ -0,0 +1,40 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1l6m_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
17 17 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
31.1090 76.4080 66.2180 O 0 0 0 0 0
|
| 6 |
+
32.0030 75.6200 65.5910 C 0 0 0 0 0
|
| 7 |
+
33.0180 75.2480 66.1960 O 0 0 0 0 0
|
| 8 |
+
31.6450 75.1920 64.1430 C 0 0 0 0 0
|
| 9 |
+
32.4820 74.2040 63.4330 C 0 0 0 0 0
|
| 10 |
+
32.1960 73.7700 62.1370 C 0 0 0 0 0
|
| 11 |
+
30.5140 75.6890 63.4150 C 0 0 0 0 0
|
| 12 |
+
29.6370 76.5890 63.8880 O 0 0 0 0 0
|
| 13 |
+
30.2330 75.2120 62.0490 C 0 0 0 0 0
|
| 14 |
+
31.0810 74.2540 61.4240 C 0 0 0 0 0
|
| 15 |
+
29.1390 75.7420 61.4610 O 0 0 0 0 0
|
| 16 |
+
30.3850 76.6073 65.6200 H 0 0 0 0 0
|
| 17 |
+
33.3570 73.7978 63.9403 H 0 0 0 0 0
|
| 18 |
+
32.8517 73.0384 61.6649 H 0 0 0 0 0
|
| 19 |
+
28.9693 76.7647 63.2210 H 0 0 0 0 0
|
| 20 |
+
30.8718 73.9019 60.4139 H 0 0 0 0 0
|
| 21 |
+
29.0397 75.3727 60.5805 H 0 0 0 0 0
|
| 22 |
+
1 2 1 0 0 0
|
| 23 |
+
2 3 2 0 0 0
|
| 24 |
+
2 4 1 0 0 0
|
| 25 |
+
4 5 4 0 0 0
|
| 26 |
+
4 7 4 0 0 0
|
| 27 |
+
5 6 4 0 0 0
|
| 28 |
+
6 10 4 0 0 0
|
| 29 |
+
7 8 1 0 0 0
|
| 30 |
+
7 9 4 0 0 0
|
| 31 |
+
9 10 4 0 0 0
|
| 32 |
+
9 11 1 0 0 0
|
| 33 |
+
1 12 1 0 0 0
|
| 34 |
+
5 13 1 0 0 0
|
| 35 |
+
6 14 1 0 0 0
|
| 36 |
+
8 15 1 0 0 0
|
| 37 |
+
10 16 1 0 0 0
|
| 38 |
+
11 17 1 0 0 0
|
| 39 |
+
M END
|
| 40 |
+
$$$$
|
1l6m/1l6m_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1l6m/1l6m_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mdl/1mdl_ligand.mol2
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1mdl_ligand
|
| 7 |
+
18 18 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 36.7150 2.1570 17.6590 C.ar 1 RMN -0.0018
|
| 14 |
+
2 C2 38.0530 1.9740 17.3430 C.ar 1 RMN -0.0562
|
| 15 |
+
3 C3 38.9540 2.9950 17.5560 C.ar 1 RMN -0.0682
|
| 16 |
+
4 C4 38.5290 4.2090 18.0750 C.ar 1 RMN -0.0685
|
| 17 |
+
5 C5 37.2020 4.4080 18.4100 C.ar 1 RMN -0.0682
|
| 18 |
+
6 C6 36.3020 3.3790 18.2010 C.ar 1 RMN -0.0562
|
| 19 |
+
7 C7 35.6670 1.0340 17.4160 C.3 1 RMN 0.1408
|
| 20 |
+
8 C10 34.6860 0.9550 18.5790 C.2 1 RMN 0.0757
|
| 21 |
+
9 O8 36.2600 -0.2640 17.0940 O.3 1 RMN -0.3654
|
| 22 |
+
10 O11 34.0220 1.9480 18.7300 O.co2 1 RMN -0.5640
|
| 23 |
+
11 O12 34.6420 -0.0320 19.2850 O.co2 1 RMN -0.5640
|
| 24 |
+
12 H1 38.3893 1.0301 16.9294 H 1 RMN 0.0560
|
| 25 |
+
13 H2 40.0010 2.8484 17.3165 H 1 RMN 0.0600
|
| 26 |
+
14 H3 39.2445 5.0103 18.2196 H 1 RMN 0.0560
|
| 27 |
+
15 H4 36.8736 5.3525 18.8284 H 1 RMN 0.0600
|
| 28 |
+
16 H5 35.2594 3.5215 18.4614 H 1 RMN 0.0560
|
| 29 |
+
17 H6 35.0866 1.3335 16.5309 H 1 RMN 0.0925
|
| 30 |
+
18 H7 36.7295 -0.5931 17.8515 H 1 RMN 0.2155
|
| 31 |
+
@<TRIPOS>BOND
|
| 32 |
+
1 1 2 ar
|
| 33 |
+
2 1 6 ar
|
| 34 |
+
3 1 7 1
|
| 35 |
+
4 2 3 ar
|
| 36 |
+
5 3 4 ar
|
| 37 |
+
6 4 5 ar
|
| 38 |
+
7 5 6 ar
|
| 39 |
+
8 7 8 1
|
| 40 |
+
9 7 9 1
|
| 41 |
+
10 8 10 ar
|
| 42 |
+
11 8 11 ar
|
| 43 |
+
12 2 12 1
|
| 44 |
+
13 3 13 1
|
| 45 |
+
14 4 14 1
|
| 46 |
+
15 5 15 1
|
| 47 |
+
16 6 16 1
|
| 48 |
+
17 7 17 1
|
| 49 |
+
18 9 18 1
|
| 50 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 51 |
+
1 RMN 1
|
| 52 |
+
|
1mdl/1mdl_ligand.sdf
ADDED
|
@@ -0,0 +1,44 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1mdl_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
19 19 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
36.7150 2.1570 17.6590 C 0 0 0 0 0
|
| 6 |
+
38.0530 1.9740 17.3430 C 0 0 0 0 0
|
| 7 |
+
38.9540 2.9950 17.5560 C 0 0 0 0 0
|
| 8 |
+
38.5290 4.2090 18.0750 C 0 0 0 0 0
|
| 9 |
+
37.2020 4.4080 18.4100 C 0 0 0 0 0
|
| 10 |
+
36.3020 3.3790 18.2010 C 0 0 0 0 0
|
| 11 |
+
35.6670 1.0340 17.4160 C 0 0 0 0 0
|
| 12 |
+
34.6860 0.9550 18.5790 C 0 0 0 0 0
|
| 13 |
+
36.2600 -0.2640 17.0940 O 0 0 0 0 0
|
| 14 |
+
34.0220 1.9480 18.7300 O 0 0 0 0 0
|
| 15 |
+
34.6420 -0.0320 19.2850 O 0 0 0 0 0
|
| 16 |
+
38.3912 1.0249 16.9272 H 0 0 0 0 0
|
| 17 |
+
40.0068 2.8475 17.3152 H 0 0 0 0 0
|
| 18 |
+
39.2485 5.0148 18.2204 H 0 0 0 0 0
|
| 19 |
+
36.8718 5.3578 18.8307 H 0 0 0 0 0
|
| 20 |
+
35.2537 3.5223 18.4628 H 0 0 0 0 0
|
| 21 |
+
35.1100 1.3116 16.5211 H 0 0 0 0 0
|
| 22 |
+
36.8682 -0.1630 16.3582 H 0 0 0 0 0
|
| 23 |
+
35.2653 -0.6853 18.9590 H 0 0 0 0 0
|
| 24 |
+
1 2 4 0 0 0
|
| 25 |
+
1 6 4 0 0 0
|
| 26 |
+
1 7 1 0 0 0
|
| 27 |
+
2 3 4 0 0 0
|
| 28 |
+
3 4 4 0 0 0
|
| 29 |
+
4 5 4 0 0 0
|
| 30 |
+
5 6 4 0 0 0
|
| 31 |
+
7 8 1 0 0 0
|
| 32 |
+
7 9 1 0 0 0
|
| 33 |
+
8 10 2 0 0 0
|
| 34 |
+
8 11 1 0 0 0
|
| 35 |
+
2 12 1 0 0 0
|
| 36 |
+
3 13 1 0 0 0
|
| 37 |
+
4 14 1 0 0 0
|
| 38 |
+
5 15 1 0 0 0
|
| 39 |
+
6 16 1 0 0 0
|
| 40 |
+
7 17 1 0 0 0
|
| 41 |
+
9 18 1 0 0 0
|
| 42 |
+
11 19 1 0 0 0
|
| 43 |
+
M END
|
| 44 |
+
$$$$
|
1mdl/1mdl_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mdl/1mdl_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mem/1mem_ligand.mol2
ADDED
|
@@ -0,0 +1,174 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1mem_ligand
|
| 7 |
+
78 80 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 23.6840 1.6270 5.3330 N.am 1 0D6 -0.2492
|
| 14 |
+
2 C1 22.4670 2.1540 5.1760 C.2 1 0D6 0.2625
|
| 15 |
+
3 O1 22.3150 3.0940 4.3950 O.2 1 0D6 -0.4005
|
| 16 |
+
4 C2 24.8890 2.1860 4.6360 C.3 1 0D6 0.0743
|
| 17 |
+
5 C3 26.1040 2.1900 5.4880 C.3 1 0D6 -0.0130
|
| 18 |
+
6 N4 26.3450 0.8490 6.0180 N.4 1 0D6 0.2298
|
| 19 |
+
7 C5 25.2370 0.3570 6.8330 C.3 1 0D6 -0.0130
|
| 20 |
+
8 C6 23.9420 0.3540 6.0600 C.3 1 0D6 0.0743
|
| 21 |
+
9 N 21.4080 1.5970 5.7630 N.am 1 0D6 -0.2517
|
| 22 |
+
10 CA 20.0850 2.1820 5.5900 C.3 1 0D6 0.1314
|
| 23 |
+
11 C 20.1040 3.5740 6.1630 C.2 1 0D6 0.2017
|
| 24 |
+
12 O 20.6030 3.7770 7.2670 O.2 1 0D6 -0.3946
|
| 25 |
+
13 CB 19.0200 1.3660 6.3080 C.3 1 0D6 -0.0103
|
| 26 |
+
14 CG 18.3400 0.1740 5.6370 C.3 1 0D6 -0.0425
|
| 27 |
+
15 CD1 18.8800 -0.1710 4.2600 C.3 1 0D6 -0.0625
|
| 28 |
+
16 CD2 18.4170 -0.9850 6.5850 C.3 1 0D6 -0.0625
|
| 29 |
+
17 H1 24.6700 3.2207 4.3336 H 1 0D6 0.0572
|
| 30 |
+
18 C1 17.4370 6.5670 4.6120 C.3 1 0D6 0.0730
|
| 31 |
+
19 C2 18.1650 6.4090 5.9740 C.3 1 0D6 -0.0099
|
| 32 |
+
20 C3 19.6200 5.9220 5.8090 C.3 1 0D6 0.0453
|
| 33 |
+
21 N 19.6760 4.5440 5.3680 N.am 1 0D6 -0.2818
|
| 34 |
+
22 C4 20.4600 6.8050 4.8830 C.3 1 0D6 -0.0201
|
| 35 |
+
23 C5 21.9480 6.4830 4.9610 C.3 1 0D6 -0.0171
|
| 36 |
+
24 C1' 22.7650 7.2850 3.9790 C.ar 1 0D6 -0.0429
|
| 37 |
+
25 C2' 23.2480 6.6840 2.8010 C.ar 1 0D6 -0.0603
|
| 38 |
+
26 C3' 23.9220 7.4640 1.8470 C.ar 1 0D6 -0.0686
|
| 39 |
+
27 C4' 24.1170 8.8370 2.0710 C.ar 1 0D6 -0.0687
|
| 40 |
+
28 C5' 23.6500 9.4360 3.2370 C.ar 1 0D6 -0.0686
|
| 41 |
+
29 C6' 22.9810 8.6660 4.1890 C.ar 1 0D6 -0.0603
|
| 42 |
+
30 H2 25.0902 1.5774 3.7421 H 1 0D6 0.0572
|
| 43 |
+
31 C1 15.8660 8.7930 -0.0300 C.ar 1 0D6 -0.0616
|
| 44 |
+
32 C2 16.2720 9.9140 0.6950 C.ar 1 0D6 -0.0600
|
| 45 |
+
33 C3 16.7900 9.7750 1.9940 C.ar 1 0D6 -0.0369
|
| 46 |
+
34 C4 16.9310 8.5020 2.5930 C.ar 1 0D6 0.0882
|
| 47 |
+
35 S1 17.0930 8.3390 4.3490 S.o2 1 0D6 -0.0030
|
| 48 |
+
36 O1 15.8070 8.9740 4.9660 O.2 1 0D6 -0.1694
|
| 49 |
+
37 O2 18.3230 9.2170 4.6770 O.2 1 0D6 -0.1694
|
| 50 |
+
38 C5 16.5100 7.3790 1.8190 C.ar 1 0D6 -0.0369
|
| 51 |
+
39 C6 15.9830 7.5300 0.5270 C.ar 1 0D6 -0.0600
|
| 52 |
+
40 H3 25.9616 2.8919 6.3229 H 1 0D6 0.0833
|
| 53 |
+
41 H4 26.9697 2.5056 4.8872 H 1 0D6 0.0833
|
| 54 |
+
42 H5 27.1776 0.8715 6.5857 H 1 0D6 0.2015
|
| 55 |
+
43 H6 26.4823 0.2167 5.2451 H 1 0D6 0.2015
|
| 56 |
+
44 H7 25.1258 1.0057 7.7144 H 1 0D6 0.0833
|
| 57 |
+
45 H8 25.4611 -0.6694 7.1591 H 1 0D6 0.0833
|
| 58 |
+
46 H9 23.9756 -0.4655 5.3270 H 1 0D6 0.0572
|
| 59 |
+
47 H10 23.1156 0.1816 6.7652 H 1 0D6 0.0572
|
| 60 |
+
48 H11 21.5217 0.7763 6.3230 H 1 0D6 0.1877
|
| 61 |
+
49 H12 19.8444 2.2248 4.5175 H 1 0D6 0.0797
|
| 62 |
+
50 H13 18.2183 2.0698 6.5763 H 1 0D6 0.0315
|
| 63 |
+
51 H14 19.4905 0.9795 7.2241 H 1 0D6 0.0315
|
| 64 |
+
52 H15 17.2792 0.4318 5.5023 H 1 0D6 0.0298
|
| 65 |
+
53 H16 18.3331 -1.0366 3.8580 H 1 0D6 0.0232
|
| 66 |
+
54 H17 19.9495 -0.4164 4.3364 H 1 0D6 0.0232
|
| 67 |
+
55 H18 18.7484 0.6900 3.5882 H 1 0D6 0.0232
|
| 68 |
+
56 H19 18.0155 -0.6850 7.5642 H 1 0D6 0.0232
|
| 69 |
+
57 H20 19.4658 -1.2967 6.6987 H 1 0D6 0.0232
|
| 70 |
+
58 H21 17.8262 -1.8235 6.1877 H 1 0D6 0.0232
|
| 71 |
+
59 H22 16.4927 6.0031 4.6273 H 1 0D6 0.0505
|
| 72 |
+
60 H23 18.0773 6.1882 3.8018 H 1 0D6 0.0505
|
| 73 |
+
61 H24 17.6152 5.6789 6.5861 H 1 0D6 0.0303
|
| 74 |
+
62 H25 18.1741 7.3830 6.4850 H 1 0D6 0.0303
|
| 75 |
+
63 H26 20.0838 5.9676 6.8054 H 1 0D6 0.0558
|
| 76 |
+
64 H27 19.3839 4.3182 4.4386 H 1 0D6 0.1855
|
| 77 |
+
65 H28 20.3113 7.8570 5.1681 H 1 0D6 0.0309
|
| 78 |
+
66 H29 20.1202 6.6541 3.8477 H 1 0D6 0.0309
|
| 79 |
+
67 H30 22.0892 5.4134 4.7466 H 1 0D6 0.0427
|
| 80 |
+
68 H31 22.3037 6.7031 5.9784 H 1 0D6 0.0427
|
| 81 |
+
69 H32 23.1003 5.6236 2.6310 H 1 0D6 0.0557
|
| 82 |
+
70 H33 24.2921 7.0060 0.9369 H 1 0D6 0.0599
|
| 83 |
+
71 H34 24.6353 9.4345 1.3298 H 1 0D6 0.0559
|
| 84 |
+
72 H35 23.8052 10.4956 3.4048 H 1 0D6 0.0599
|
| 85 |
+
73 H36 22.6229 9.1321 5.0998 H 1 0D6 0.0557
|
| 86 |
+
74 H37 15.4595 8.9103 -1.0280 H 1 0D6 0.0618
|
| 87 |
+
75 H38 16.1872 10.9000 0.2527 H 1 0D6 0.0618
|
| 88 |
+
76 H39 17.0867 10.6592 2.5464 H 1 0D6 0.0636
|
| 89 |
+
77 H40 16.5996 6.3841 2.2399 H 1 0D6 0.0636
|
| 90 |
+
78 H41 15.6675 6.6584 -0.0350 H 1 0D6 0.0618
|
| 91 |
+
@<TRIPOS>BOND
|
| 92 |
+
1 2 1 am
|
| 93 |
+
2 1 4 1
|
| 94 |
+
3 1 8 1
|
| 95 |
+
4 2 3 2
|
| 96 |
+
5 9 2 am
|
| 97 |
+
6 4 5 1
|
| 98 |
+
7 5 6 1
|
| 99 |
+
8 7 6 1
|
| 100 |
+
9 8 7 1
|
| 101 |
+
10 10 9 1
|
| 102 |
+
11 4 17 1
|
| 103 |
+
12 11 10 1
|
| 104 |
+
13 10 13 1
|
| 105 |
+
14 11 12 2
|
| 106 |
+
15 21 11 am
|
| 107 |
+
16 13 14 1
|
| 108 |
+
17 14 15 1
|
| 109 |
+
18 14 16 1
|
| 110 |
+
19 18 19 1
|
| 111 |
+
20 35 18 1
|
| 112 |
+
21 19 20 1
|
| 113 |
+
22 20 21 1
|
| 114 |
+
23 20 22 1
|
| 115 |
+
24 4 30 1
|
| 116 |
+
25 22 23 1
|
| 117 |
+
26 23 24 1
|
| 118 |
+
27 24 25 ar
|
| 119 |
+
28 24 29 ar
|
| 120 |
+
29 25 26 ar
|
| 121 |
+
30 26 27 ar
|
| 122 |
+
31 28 27 ar
|
| 123 |
+
32 29 28 ar
|
| 124 |
+
33 32 31 ar
|
| 125 |
+
34 31 39 ar
|
| 126 |
+
35 33 32 ar
|
| 127 |
+
36 34 33 ar
|
| 128 |
+
37 34 35 1
|
| 129 |
+
38 34 38 ar
|
| 130 |
+
39 35 36 2
|
| 131 |
+
40 35 37 2
|
| 132 |
+
41 38 39 ar
|
| 133 |
+
42 5 40 1
|
| 134 |
+
43 5 41 1
|
| 135 |
+
44 6 42 1
|
| 136 |
+
45 6 43 1
|
| 137 |
+
46 7 44 1
|
| 138 |
+
47 7 45 1
|
| 139 |
+
48 8 46 1
|
| 140 |
+
49 8 47 1
|
| 141 |
+
50 9 48 1
|
| 142 |
+
51 10 49 1
|
| 143 |
+
52 13 50 1
|
| 144 |
+
53 13 51 1
|
| 145 |
+
54 14 52 1
|
| 146 |
+
55 15 53 1
|
| 147 |
+
56 15 54 1
|
| 148 |
+
57 15 55 1
|
| 149 |
+
58 16 56 1
|
| 150 |
+
59 16 57 1
|
| 151 |
+
60 16 58 1
|
| 152 |
+
61 18 59 1
|
| 153 |
+
62 18 60 1
|
| 154 |
+
63 19 61 1
|
| 155 |
+
64 19 62 1
|
| 156 |
+
65 20 63 1
|
| 157 |
+
66 21 64 1
|
| 158 |
+
67 22 65 1
|
| 159 |
+
68 22 66 1
|
| 160 |
+
69 23 67 1
|
| 161 |
+
70 23 68 1
|
| 162 |
+
71 25 69 1
|
| 163 |
+
72 26 70 1
|
| 164 |
+
73 27 71 1
|
| 165 |
+
74 28 72 1
|
| 166 |
+
75 29 73 1
|
| 167 |
+
76 31 74 1
|
| 168 |
+
77 32 75 1
|
| 169 |
+
78 33 76 1
|
| 170 |
+
79 38 77 1
|
| 171 |
+
80 39 78 1
|
| 172 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 173 |
+
1 0D6 1
|
| 174 |
+
|
1mem/1mem_ligand.sdf
ADDED
|
@@ -0,0 +1,164 @@
|
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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 |
+
1mem_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
78 80 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
23.6840 1.6270 5.3330 N 0 0 0 0 0
|
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22.4670 2.1540 5.1760 C 0 0 0 0 0
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22.3150 3.0940 4.3950 O 0 0 0 0 0
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24.8890 2.1860 4.6360 C 0 0 0 0 0
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26.1040 2.1900 5.4880 C 0 0 0 0 0
|
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26.3450 0.8490 6.0180 N 0 3 0 0 0
|
| 11 |
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25.2370 0.3570 6.8330 C 0 0 0 0 0
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23.9420 0.3540 6.0600 C 0 0 0 0 0
|
| 13 |
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21.4080 1.5970 5.7630 N 0 0 0 0 0
|
| 14 |
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20.0850 2.1820 5.5900 C 0 0 0 0 0
|
| 15 |
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20.1040 3.5740 6.1630 C 0 0 0 0 0
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19.0200 1.3660 6.3080 C 0 0 0 0 0
|
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| 20 |
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18.4170 -0.9850 6.5850 C 0 0 0 0 0
|
| 21 |
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17.4370 6.5670 4.6120 C 0 0 0 0 0
|
| 22 |
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18.1650 6.4090 5.9740 C 0 0 0 0 0
|
| 23 |
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19.6200 5.9220 5.8090 C 0 0 0 0 0
|
| 24 |
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19.6760 4.5440 5.3680 N 0 0 0 0 0
|
| 25 |
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20.4600 6.8050 4.8830 C 0 0 0 0 0
|
| 26 |
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21.9480 6.4830 4.9610 C 0 0 0 0 0
|
| 27 |
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22.7650 7.2850 3.9790 C 0 0 0 0 0
|
| 28 |
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23.2480 6.6840 2.8010 C 0 0 0 0 0
|
| 29 |
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23.9220 7.4640 1.8470 C 0 0 0 0 0
|
| 30 |
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24.1170 8.8370 2.0710 C 0 0 0 0 0
|
| 31 |
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23.6500 9.4360 3.2370 C 0 0 0 0 0
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| 32 |
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22.9810 8.6660 4.1890 C 0 0 0 0 0
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| 33 |
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15.8660 8.7930 -0.0300 C 0 0 0 0 0
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| 34 |
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16.2720 9.9140 0.6950 C 0 0 0 0 0
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| 35 |
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16.7900 9.7750 1.9940 C 0 0 0 0 0
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16.9310 8.5020 2.5930 C 0 0 0 0 0
|
| 37 |
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17.0930 8.3390 4.3490 S 0 0 0 0 0
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| 38 |
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15.8070 8.9740 4.9660 O 0 0 0 0 0
|
| 39 |
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18.3230 9.2170 4.6770 O 0 0 0 0 0
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| 40 |
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16.5100 7.3790 1.8190 C 0 0 0 0 0
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15.9830 7.5300 0.5270 C 0 0 0 0 0
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| 42 |
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24.6679 3.2195 4.3693 H 0 0 0 0 0
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25.0933 1.5558 3.7704 H 0 0 0 0 0
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25.9596 2.8833 6.3166 H 0 0 0 0 0
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26.9612 2.4995 4.8900 H 0 0 0 0 0
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27.1746 0.8908 6.6099 H 0 0 0 0 0
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| 47 |
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26.4572 0.2152 5.2268 H 0 0 0 0 0
|
| 48 |
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25.1234 1.0146 7.6949 H 0 0 0 0 0
|
| 49 |
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25.4598 -0.6655 7.1379 H 0 0 0 0 0
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24.0047 -0.4414 5.3174 H 0 0 0 0 0
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23.1323 0.2150 6.7763 H 0 0 0 0 0
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21.5240 0.7599 6.3342 H 0 0 0 0 0
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19.8433 2.1964 4.5272 H 0 0 0 0 0
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18.2076 2.0763 6.4616 H 0 0 0 0 0
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19.5547 0.9217 7.1475 H 0 0 0 0 0
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17.3026 0.4417 5.4362 H 0 0 0 0 0
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| 57 |
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18.7491 0.6829 3.5954 H 0 0 0 0 0
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| 58 |
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19.9398 -0.4139 4.3371 H 0 0 0 0 0
|
| 59 |
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18.3373 -1.0288 3.8628 H 0 0 0 0 0
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| 60 |
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19.4622 -1.2120 6.7951 H 0 0 0 0 0
|
| 61 |
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17.9060 -0.7283 7.5129 H 0 0 0 0 0
|
| 62 |
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17.9387 -1.8543 6.1337 H 0 0 0 0 0
|
| 63 |
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16.5049 6.0020 4.6184 H 0 0 0 0 0
|
| 64 |
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18.0635 6.1841 3.8064 H 0 0 0 0 0
|
| 65 |
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17.6249 5.6664 6.5614 H 0 0 0 0 0
|
| 66 |
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18.1885 7.3846 6.4595 H 0 0 0 0 0
|
| 67 |
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20.0603 5.9954 6.8034 H 0 0 0 0 0
|
| 68 |
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19.3780 4.3137 4.4201 H 0 0 0 0 0
|
| 69 |
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20.3235 7.8415 5.1916 H 0 0 0 0 0
|
| 70 |
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20.1307 6.6276 3.8592 H 0 0 0 0 0
|
| 71 |
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22.0765 5.4273 4.7221 H 0 0 0 0 0
|
| 72 |
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22.2930 6.7289 5.9653 H 0 0 0 0 0
|
| 73 |
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23.0995 5.6178 2.6300 H 0 0 0 0 0
|
| 74 |
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24.2941 7.0035 0.9319 H 0 0 0 0 0
|
| 75 |
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24.6382 9.4378 1.3257 H 0 0 0 0 0
|
| 76 |
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23.8061 10.5015 3.4058 H 0 0 0 0 0
|
| 77 |
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22.6209 9.1346 5.1049 H 0 0 0 0 0
|
| 78 |
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15.4572 8.9110 -1.0335 H 0 0 0 0 0
|
| 79 |
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16.1867 10.9055 0.2502 H 0 0 0 0 0
|
| 80 |
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17.0883 10.6641 2.5495 H 0 0 0 0 0
|
| 81 |
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16.6001 6.3786 2.2422 H 0 0 0 0 0
|
| 82 |
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15.6658 6.6536 -0.0381 H 0 0 0 0 0
|
| 83 |
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2 1 1 0 0 0
|
| 84 |
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1 4 1 0 0 0
|
| 85 |
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1 8 1 0 0 0
|
| 86 |
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2 3 2 0 0 0
|
| 87 |
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9 2 1 0 0 0
|
| 88 |
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4 5 1 0 0 0
|
| 89 |
+
5 6 1 0 0 0
|
| 90 |
+
7 6 1 0 0 0
|
| 91 |
+
8 7 1 0 0 0
|
| 92 |
+
10 9 1 0 0 0
|
| 93 |
+
11 10 1 0 0 0
|
| 94 |
+
10 13 1 0 0 0
|
| 95 |
+
11 12 2 0 0 0
|
| 96 |
+
20 11 1 0 0 0
|
| 97 |
+
13 14 1 0 0 0
|
| 98 |
+
14 15 1 0 0 0
|
| 99 |
+
14 16 1 0 0 0
|
| 100 |
+
17 18 1 0 0 0
|
| 101 |
+
33 17 1 0 0 0
|
| 102 |
+
18 19 1 0 0 0
|
| 103 |
+
19 20 1 0 0 0
|
| 104 |
+
19 21 1 0 0 0
|
| 105 |
+
21 22 1 0 0 0
|
| 106 |
+
22 23 1 0 0 0
|
| 107 |
+
23 24 4 0 0 0
|
| 108 |
+
23 28 4 0 0 0
|
| 109 |
+
24 25 4 0 0 0
|
| 110 |
+
25 26 4 0 0 0
|
| 111 |
+
27 26 4 0 0 0
|
| 112 |
+
28 27 4 0 0 0
|
| 113 |
+
30 29 4 0 0 0
|
| 114 |
+
29 37 4 0 0 0
|
| 115 |
+
31 30 4 0 0 0
|
| 116 |
+
32 31 4 0 0 0
|
| 117 |
+
32 33 1 0 0 0
|
| 118 |
+
32 36 4 0 0 0
|
| 119 |
+
33 34 2 0 0 0
|
| 120 |
+
33 35 2 0 0 0
|
| 121 |
+
36 37 4 0 0 0
|
| 122 |
+
4 38 1 0 0 0
|
| 123 |
+
4 39 1 0 0 0
|
| 124 |
+
5 40 1 0 0 0
|
| 125 |
+
5 41 1 0 0 0
|
| 126 |
+
6 42 1 0 0 0
|
| 127 |
+
6 43 1 0 0 0
|
| 128 |
+
7 44 1 0 0 0
|
| 129 |
+
7 45 1 0 0 0
|
| 130 |
+
8 46 1 0 0 0
|
| 131 |
+
8 47 1 0 0 0
|
| 132 |
+
9 48 1 0 0 0
|
| 133 |
+
10 49 1 0 0 0
|
| 134 |
+
13 50 1 0 0 0
|
| 135 |
+
13 51 1 0 0 0
|
| 136 |
+
14 52 1 0 0 0
|
| 137 |
+
15 53 1 0 0 0
|
| 138 |
+
15 54 1 0 0 0
|
| 139 |
+
15 55 1 0 0 0
|
| 140 |
+
16 56 1 0 0 0
|
| 141 |
+
16 57 1 0 0 0
|
| 142 |
+
16 58 1 0 0 0
|
| 143 |
+
17 59 1 0 0 0
|
| 144 |
+
17 60 1 0 0 0
|
| 145 |
+
18 61 1 0 0 0
|
| 146 |
+
18 62 1 0 0 0
|
| 147 |
+
19 63 1 0 0 0
|
| 148 |
+
20 64 1 0 0 0
|
| 149 |
+
21 65 1 0 0 0
|
| 150 |
+
21 66 1 0 0 0
|
| 151 |
+
22 67 1 0 0 0
|
| 152 |
+
22 68 1 0 0 0
|
| 153 |
+
24 69 1 0 0 0
|
| 154 |
+
25 70 1 0 0 0
|
| 155 |
+
26 71 1 0 0 0
|
| 156 |
+
27 72 1 0 0 0
|
| 157 |
+
28 73 1 0 0 0
|
| 158 |
+
29 74 1 0 0 0
|
| 159 |
+
30 75 1 0 0 0
|
| 160 |
+
31 76 1 0 0 0
|
| 161 |
+
36 77 1 0 0 0
|
| 162 |
+
37 78 1 0 0 0
|
| 163 |
+
M END
|
| 164 |
+
$$$$
|
1mem/1mem_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mem/1mem_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ork/1ork_ligand.mol2
ADDED
|
@@ -0,0 +1,157 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ork_ligand
|
| 7 |
+
69 72 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 20.1080 34.6170 34.3910 C.2 1 ATC 0.0846
|
| 14 |
+
2 O1 19.5650 35.0790 33.3520 O.2 1 ATC -0.4000
|
| 15 |
+
3 C2 19.5800 33.5690 35.1430 C.2 1 ATC 0.0991
|
| 16 |
+
4 C21 18.3890 32.9210 34.7890 C.2 1 ATC 0.1693
|
| 17 |
+
5 O21 17.9770 31.9310 35.4430 O.2 1 ATC -0.4149
|
| 18 |
+
6 N21 17.6220 33.2860 33.7120 N.am 1 ATC -0.3091
|
| 19 |
+
7 C3 20.3030 33.2330 36.2800 C.2 1 ATC 0.1700
|
| 20 |
+
8 O3 20.1970 31.9680 36.8680 O.3 1 ATC -0.2917
|
| 21 |
+
9 C4 21.1460 34.2540 37.0370 C.3 1 ATC 0.0550
|
| 22 |
+
10 N4 22.2030 33.4360 37.8140 N.4 1 ATC 0.2546
|
| 23 |
+
11 C42 23.0250 34.3640 38.7750 C.3 1 ATC -0.0405
|
| 24 |
+
12 C43 23.1010 32.5310 36.9330 C.3 1 ATC -0.0405
|
| 25 |
+
13 C41 21.7550 35.3480 36.1090 C.3 1 ATC 0.0195
|
| 26 |
+
14 C5 21.0970 36.6880 36.3310 C.3 1 ATC -0.0241
|
| 27 |
+
15 C51 21.7490 37.8560 35.6340 C.3 1 ATC 0.0505
|
| 28 |
+
16 C6 20.9410 39.1710 35.6270 C.3 1 ATC 0.0021
|
| 29 |
+
17 C61 21.6780 40.2670 34.8170 C.ar 1 ATC -0.0408
|
| 30 |
+
18 C7 21.5120 41.5900 35.2210 C.ar 1 ATC -0.0781
|
| 31 |
+
19 C8 22.1040 42.6150 34.4800 C.ar 1 ATC -0.0506
|
| 32 |
+
20 C9 22.8610 42.3360 33.3310 C.ar 1 ATC 0.0963
|
| 33 |
+
21 C10 23.0370 40.9940 32.9340 C.ar 1 ATC 0.1255
|
| 34 |
+
22 O10 23.8360 40.7110 31.7950 O.3 1 ATC -0.3348
|
| 35 |
+
23 C1A 22.4490 39.9410 33.6780 C.ar 1 ATC 0.0668
|
| 36 |
+
24 C11 22.5210 38.5980 33.2820 C.2 1 ATC 0.2074
|
| 37 |
+
25 O11 23.0760 38.3460 32.2170 O.2 1 ATC -0.3413
|
| 38 |
+
26 C1B 22.1020 37.5260 34.1290 C.2 1 ATC 0.1111
|
| 39 |
+
27 C12 22.0630 36.1760 33.7350 C.2 1 ATC 0.1147
|
| 40 |
+
28 O12 22.5610 35.7380 32.4420 O.3 1 ATC -0.3331
|
| 41 |
+
29 C1C 21.5830 35.0130 34.6220 C.3 1 ATC 0.1193
|
| 42 |
+
30 O1C 22.4380 33.9040 34.3300 O.3 1 ATC -0.4493
|
| 43 |
+
31 N9 23.3350 43.3880 32.5860 N.am 1 ATC -0.2351
|
| 44 |
+
32 C91 24.5980 43.8150 32.6060 C.2 1 ATC 0.2447
|
| 45 |
+
33 O91 25.3500 43.5610 33.5560 O.2 1 ATC -0.3812
|
| 46 |
+
34 C92 25.2290 44.6000 31.4630 C.3 1 ATC 0.0624
|
| 47 |
+
35 N92 26.6690 43.9970 31.1130 N.4 1 ATC 0.2480
|
| 48 |
+
36 C93 27.8470 44.3910 32.1230 C.3 1 ATC -0.0415
|
| 49 |
+
37 C94 26.5830 42.4470 30.7370 C.3 1 ATC -0.0415
|
| 50 |
+
38 H1 16.7801 32.7873 33.5058 H 1 ATC 0.1786
|
| 51 |
+
39 H2 17.9047 34.0508 33.1330 H 1 ATC 0.1786
|
| 52 |
+
40 H3 19.6551 31.4106 36.3220 H 1 ATC 0.2718
|
| 53 |
+
41 H4 20.5023 34.7701 37.7644 H 1 ATC 0.1165
|
| 54 |
+
42 H5 21.6844 32.8057 38.4055 H 1 ATC 0.2058
|
| 55 |
+
43 H6 23.7699 33.7627 39.3169 H 1 ATC 0.0778
|
| 56 |
+
44 H7 22.3442 34.8407 39.4956 H 1 ATC 0.0778
|
| 57 |
+
45 H8 23.5375 35.1393 38.1865 H 1 ATC 0.0778
|
| 58 |
+
46 H9 22.4686 31.9071 36.2843 H 1 ATC 0.0778
|
| 59 |
+
47 H10 23.7150 31.8848 37.5776 H 1 ATC 0.0778
|
| 60 |
+
48 H11 23.7568 33.1586 36.3117 H 1 ATC 0.0778
|
| 61 |
+
49 H12 22.8282 35.4299 36.3361 H 1 ATC 0.0249
|
| 62 |
+
50 H13 21.1018 36.8929 37.4117 H 1 ATC 0.0313
|
| 63 |
+
51 H14 20.0583 36.6184 35.9756 H 1 ATC 0.0313
|
| 64 |
+
52 H15 22.6890 38.0517 36.1708 H 1 ATC 0.0706
|
| 65 |
+
53 H16 20.8069 39.5171 36.6625 H 1 ATC 0.0464
|
| 66 |
+
54 H17 19.9568 38.9868 35.1715 H 1 ATC 0.0464
|
| 67 |
+
55 H18 20.9276 41.8220 36.1040 H 1 ATC 0.0439
|
| 68 |
+
56 H19 21.9769 43.6437 34.7974 H 1 ATC 0.0488
|
| 69 |
+
57 H20 23.3154 40.2432 31.1527 H 1 ATC 0.2464
|
| 70 |
+
58 H21 22.8420 36.4937 31.9396 H 1 ATC 0.2504
|
| 71 |
+
59 H22 22.3527 33.6728 33.4126 H 1 ATC 0.1840
|
| 72 |
+
60 H23 22.6902 43.8653 31.9890 H 1 ATC 0.2202
|
| 73 |
+
61 H24 25.3380 45.6532 31.7612 H 1 ATC 0.1066
|
| 74 |
+
62 H25 24.5818 44.5352 30.5759 H 1 ATC 0.1066
|
| 75 |
+
63 H26 26.9296 44.4516 30.2519 H 1 ATC 0.2047
|
| 76 |
+
64 H27 28.7865 43.9258 31.7898 H 1 ATC 0.0778
|
| 77 |
+
65 H28 27.5989 44.0333 33.1332 H 1 ATC 0.0778
|
| 78 |
+
66 H29 27.9651 45.4845 32.1399 H 1 ATC 0.0778
|
| 79 |
+
67 H30 25.7457 42.2841 30.0424 H 1 ATC 0.0778
|
| 80 |
+
68 H31 26.4215 41.8564 31.6508 H 1 ATC 0.0778
|
| 81 |
+
69 H32 27.5225 42.1330 30.2587 H 1 ATC 0.0778
|
| 82 |
+
@<TRIPOS>BOND
|
| 83 |
+
1 1 29 1
|
| 84 |
+
2 1 3 1
|
| 85 |
+
3 1 2 2
|
| 86 |
+
4 3 7 2
|
| 87 |
+
5 3 4 1
|
| 88 |
+
6 4 6 am
|
| 89 |
+
7 4 5 2
|
| 90 |
+
8 7 9 1
|
| 91 |
+
9 7 8 1
|
| 92 |
+
10 9 13 1
|
| 93 |
+
11 9 10 1
|
| 94 |
+
12 10 12 1
|
| 95 |
+
13 10 11 1
|
| 96 |
+
14 13 29 1
|
| 97 |
+
15 13 14 1
|
| 98 |
+
16 14 15 1
|
| 99 |
+
17 15 26 1
|
| 100 |
+
18 15 16 1
|
| 101 |
+
19 16 17 1
|
| 102 |
+
20 17 23 ar
|
| 103 |
+
21 17 18 ar
|
| 104 |
+
22 18 19 ar
|
| 105 |
+
23 19 20 ar
|
| 106 |
+
24 20 31 1
|
| 107 |
+
25 20 21 ar
|
| 108 |
+
26 21 23 ar
|
| 109 |
+
27 21 22 1
|
| 110 |
+
28 23 24 1
|
| 111 |
+
29 24 26 1
|
| 112 |
+
30 24 25 2
|
| 113 |
+
31 26 27 2
|
| 114 |
+
32 27 29 1
|
| 115 |
+
33 27 28 1
|
| 116 |
+
34 29 30 1
|
| 117 |
+
35 31 32 am
|
| 118 |
+
36 32 34 1
|
| 119 |
+
37 32 33 2
|
| 120 |
+
38 34 35 1
|
| 121 |
+
39 35 37 1
|
| 122 |
+
40 35 36 1
|
| 123 |
+
41 6 38 1
|
| 124 |
+
42 6 39 1
|
| 125 |
+
43 8 40 1
|
| 126 |
+
44 9 41 1
|
| 127 |
+
45 10 42 1
|
| 128 |
+
46 11 43 1
|
| 129 |
+
47 11 44 1
|
| 130 |
+
48 11 45 1
|
| 131 |
+
49 12 46 1
|
| 132 |
+
50 12 47 1
|
| 133 |
+
51 12 48 1
|
| 134 |
+
52 13 49 1
|
| 135 |
+
53 14 50 1
|
| 136 |
+
54 14 51 1
|
| 137 |
+
55 15 52 1
|
| 138 |
+
56 16 53 1
|
| 139 |
+
57 16 54 1
|
| 140 |
+
58 18 55 1
|
| 141 |
+
59 19 56 1
|
| 142 |
+
60 22 57 1
|
| 143 |
+
61 28 58 1
|
| 144 |
+
62 30 59 1
|
| 145 |
+
63 31 60 1
|
| 146 |
+
64 34 61 1
|
| 147 |
+
65 34 62 1
|
| 148 |
+
66 35 63 1
|
| 149 |
+
67 36 64 1
|
| 150 |
+
68 36 65 1
|
| 151 |
+
69 36 66 1
|
| 152 |
+
70 37 67 1
|
| 153 |
+
71 37 68 1
|
| 154 |
+
72 37 69 1
|
| 155 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 156 |
+
1 ATC 1
|
| 157 |
+
|
1ork/1ork_ligand.sdf
ADDED
|
@@ -0,0 +1,147 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ork_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
69 72 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
20.1080 34.6170 34.3910 C 0 0 0 0 0
|
| 6 |
+
19.5650 35.0790 33.3520 O 0 0 0 0 0
|
| 7 |
+
19.5800 33.5690 35.1430 C 0 0 0 0 0
|
| 8 |
+
18.3890 32.9210 34.7890 C 0 0 0 0 0
|
| 9 |
+
17.9770 31.9310 35.4430 O 0 0 0 0 0
|
| 10 |
+
17.6220 33.2860 33.7120 N 0 0 0 0 0
|
| 11 |
+
20.3030 33.2330 36.2800 C 0 0 0 0 0
|
| 12 |
+
20.1970 31.9680 36.8680 O 0 0 0 0 0
|
| 13 |
+
21.1460 34.2540 37.0370 C 0 0 0 0 0
|
| 14 |
+
22.2030 33.4360 37.8140 N 0 3 0 0 0
|
| 15 |
+
23.0250 34.3640 38.7750 C 0 0 0 0 0
|
| 16 |
+
23.1010 32.5310 36.9330 C 0 0 0 0 0
|
| 17 |
+
21.7550 35.3480 36.1090 C 0 0 0 0 0
|
| 18 |
+
21.0970 36.6880 36.3310 C 0 0 0 0 0
|
| 19 |
+
21.7490 37.8560 35.6340 C 0 0 0 0 0
|
| 20 |
+
20.9410 39.1710 35.6270 C 0 0 0 0 0
|
| 21 |
+
21.6780 40.2670 34.8170 C 0 0 0 0 0
|
| 22 |
+
21.5120 41.5900 35.2210 C 0 0 0 0 0
|
| 23 |
+
22.1040 42.6150 34.4800 C 0 0 0 0 0
|
| 24 |
+
22.8610 42.3360 33.3310 C 0 0 0 0 0
|
| 25 |
+
23.0370 40.9940 32.9340 C 0 0 0 0 0
|
| 26 |
+
23.8360 40.7110 31.7950 O 0 0 0 0 0
|
| 27 |
+
22.4490 39.9410 33.6780 C 0 0 0 0 0
|
| 28 |
+
22.5210 38.5980 33.2820 C 0 0 0 0 0
|
| 29 |
+
23.0760 38.3460 32.2170 O 0 0 0 0 0
|
| 30 |
+
22.1020 37.5260 34.1290 C 0 0 0 0 0
|
| 31 |
+
22.0630 36.1760 33.7350 C 0 0 0 0 0
|
| 32 |
+
22.5610 35.7380 32.4420 O 0 0 0 0 0
|
| 33 |
+
21.5830 35.0130 34.6220 C 0 0 0 0 0
|
| 34 |
+
22.4380 33.9040 34.3300 O 0 0 0 0 0
|
| 35 |
+
23.3350 43.3880 32.5860 N 0 0 0 0 0
|
| 36 |
+
24.5980 43.8150 32.6060 C 0 0 0 0 0
|
| 37 |
+
25.3500 43.5610 33.5560 O 0 0 0 0 0
|
| 38 |
+
25.2290 44.6000 31.4630 C 0 0 0 0 0
|
| 39 |
+
26.6690 43.9970 31.1130 N 0 3 0 0 0
|
| 40 |
+
27.8470 44.3910 32.1230 C 0 0 0 0 0
|
| 41 |
+
26.5830 42.4470 30.7370 C 0 0 0 0 0
|
| 42 |
+
16.7763 32.7620 33.4872 H 0 0 0 0 0
|
| 43 |
+
17.8974 34.0814 33.1359 H 0 0 0 0 0
|
| 44 |
+
20.7683 31.9255 37.6383 H 0 0 0 0 0
|
| 45 |
+
20.5349 34.8357 37.7271 H 0 0 0 0 0
|
| 46 |
+
21.6816 32.7694 38.3833 H 0 0 0 0 0
|
| 47 |
+
23.5323 35.1317 38.1907 H 0 0 0 0 0
|
| 48 |
+
22.3493 34.8357 39.4884 H 0 0 0 0 0
|
| 49 |
+
23.7627 33.7671 39.3113 H 0 0 0 0 0
|
| 50 |
+
22.4784 31.8136 36.3984 H 0 0 0 0 0
|
| 51 |
+
23.6442 33.1474 36.2166 H 0 0 0 0 0
|
| 52 |
+
23.8099 31.9977 37.5665 H 0 0 0 0 0
|
| 53 |
+
22.8139 35.3847 36.3649 H 0 0 0 0 0
|
| 54 |
+
21.1594 36.8908 37.4002 H 0 0 0 0 0
|
| 55 |
+
20.0882 36.6090 35.9259 H 0 0 0 0 0
|
| 56 |
+
22.6426 38.0160 36.2374 H 0 0 0 0 0
|
| 57 |
+
20.8212 39.5148 36.6544 H 0 0 0 0 0
|
| 58 |
+
19.9717 38.9849 35.1645 H 0 0 0 0 0
|
| 59 |
+
20.9244 41.8233 36.1089 H 0 0 0 0 0
|
| 60 |
+
21.9762 43.6494 34.7991 H 0 0 0 0 0
|
| 61 |
+
23.8616 39.7622 31.6512 H 0 0 0 0 0
|
| 62 |
+
22.4473 34.7882 32.3616 H 0 0 0 0 0
|
| 63 |
+
22.3518 33.6704 33.4029 H 0 0 0 0 0
|
| 64 |
+
22.6773 43.8749 31.9771 H 0 0 0 0 0
|
| 65 |
+
25.3402 45.6421 31.7626 H 0 0 0 0 0
|
| 66 |
+
24.5882 44.5304 30.5840 H 0 0 0 0 0
|
| 67 |
+
26.9702 44.4768 30.2647 H 0 0 0 0 0
|
| 68 |
+
27.9630 45.4747 32.1389 H 0 0 0 0 0
|
| 69 |
+
27.5999 44.0361 33.1235 H 0 0 0 0 0
|
| 70 |
+
28.7773 43.9295 31.7918 H 0 0 0 0 0
|
| 71 |
+
26.1731 41.8920 31.5808 H 0 0 0 0 0
|
| 72 |
+
25.9364 42.3204 29.8687 H 0 0 0 0 0
|
| 73 |
+
27.5810 42.0746 30.5058 H 0 0 0 0 0
|
| 74 |
+
1 29 1 0 0 0
|
| 75 |
+
1 3 1 0 0 0
|
| 76 |
+
1 2 2 0 0 0
|
| 77 |
+
3 7 2 0 0 0
|
| 78 |
+
3 4 1 0 0 0
|
| 79 |
+
4 6 1 0 0 0
|
| 80 |
+
4 5 2 0 0 0
|
| 81 |
+
7 9 1 0 0 0
|
| 82 |
+
7 8 1 0 0 0
|
| 83 |
+
9 13 1 0 0 0
|
| 84 |
+
9 10 1 0 0 0
|
| 85 |
+
10 12 1 0 0 0
|
| 86 |
+
10 11 1 0 0 0
|
| 87 |
+
13 29 1 0 0 0
|
| 88 |
+
13 14 1 0 0 0
|
| 89 |
+
14 15 1 0 0 0
|
| 90 |
+
15 26 1 0 0 0
|
| 91 |
+
15 16 1 0 0 0
|
| 92 |
+
16 17 1 0 0 0
|
| 93 |
+
17 23 4 0 0 0
|
| 94 |
+
17 18 4 0 0 0
|
| 95 |
+
18 19 4 0 0 0
|
| 96 |
+
19 20 4 0 0 0
|
| 97 |
+
20 31 1 0 0 0
|
| 98 |
+
20 21 4 0 0 0
|
| 99 |
+
21 23 4 0 0 0
|
| 100 |
+
21 22 1 0 0 0
|
| 101 |
+
23 24 1 0 0 0
|
| 102 |
+
24 26 1 0 0 0
|
| 103 |
+
24 25 2 0 0 0
|
| 104 |
+
26 27 2 0 0 0
|
| 105 |
+
27 29 1 0 0 0
|
| 106 |
+
27 28 1 0 0 0
|
| 107 |
+
29 30 1 0 0 0
|
| 108 |
+
31 32 1 0 0 0
|
| 109 |
+
32 34 1 0 0 0
|
| 110 |
+
32 33 2 0 0 0
|
| 111 |
+
34 35 1 0 0 0
|
| 112 |
+
35 37 1 0 0 0
|
| 113 |
+
35 36 1 0 0 0
|
| 114 |
+
6 38 1 0 0 0
|
| 115 |
+
6 39 1 0 0 0
|
| 116 |
+
8 40 1 0 0 0
|
| 117 |
+
9 41 1 0 0 0
|
| 118 |
+
10 42 1 0 0 0
|
| 119 |
+
11 43 1 0 0 0
|
| 120 |
+
11 44 1 0 0 0
|
| 121 |
+
11 45 1 0 0 0
|
| 122 |
+
12 46 1 0 0 0
|
| 123 |
+
12 47 1 0 0 0
|
| 124 |
+
12 48 1 0 0 0
|
| 125 |
+
13 49 1 0 0 0
|
| 126 |
+
14 50 1 0 0 0
|
| 127 |
+
14 51 1 0 0 0
|
| 128 |
+
15 52 1 0 0 0
|
| 129 |
+
16 53 1 0 0 0
|
| 130 |
+
16 54 1 0 0 0
|
| 131 |
+
18 55 1 0 0 0
|
| 132 |
+
19 56 1 0 0 0
|
| 133 |
+
22 57 1 0 0 0
|
| 134 |
+
28 58 1 0 0 0
|
| 135 |
+
30 59 1 0 0 0
|
| 136 |
+
31 60 1 0 0 0
|
| 137 |
+
34 61 1 0 0 0
|
| 138 |
+
34 62 1 0 0 0
|
| 139 |
+
35 63 1 0 0 0
|
| 140 |
+
36 64 1 0 0 0
|
| 141 |
+
36 65 1 0 0 0
|
| 142 |
+
36 66 1 0 0 0
|
| 143 |
+
37 67 1 0 0 0
|
| 144 |
+
37 68 1 0 0 0
|
| 145 |
+
37 69 1 0 0 0
|
| 146 |
+
M END
|
| 147 |
+
$$$$
|
1ork/1ork_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ork/1ork_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1owd/1owd_ligand.mol2
ADDED
|
@@ -0,0 +1,127 @@
|
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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 |
+
1owd_ligand
|
| 7 |
+
54 57 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C47 29.9610 10.5100 33.5110 C.3 1 497 -0.0632
|
| 14 |
+
2 C45 28.5190 10.8440 33.1590 C.3 1 497 -0.0396
|
| 15 |
+
3 C39 28.3610 10.9620 31.6530 C.3 1 497 0.0271
|
| 16 |
+
4 C38 28.8240 9.8200 30.7370 C.3 1 497 -0.0214
|
| 17 |
+
5 N37 29.2180 10.4030 29.4480 N.4 1 497 0.2377
|
| 18 |
+
6 C36 28.2460 11.2590 28.7480 C.3 1 497 -0.0085
|
| 19 |
+
7 C26 27.3310 12.0620 29.6560 C.ar 1 497 -0.0108
|
| 20 |
+
8 C27 27.2540 11.7970 31.0550 C.ar 1 497 -0.0407
|
| 21 |
+
9 C28 26.1890 12.3400 31.8040 C.ar 1 497 -0.0455
|
| 22 |
+
10 C22 25.3520 13.3140 31.2130 C.ar 1 497 0.0526
|
| 23 |
+
11 N21 24.2760 13.8910 31.8340 N.am 1 497 -0.2385
|
| 24 |
+
12 C20 24.3750 14.6380 32.9380 C.2 1 497 0.2303
|
| 25 |
+
13 O23 25.3290 14.4670 33.6600 O.2 1 497 -0.3742
|
| 26 |
+
14 C11 23.3220 15.6590 33.2280 C.ar 1 497 0.0561
|
| 27 |
+
15 C12 23.6510 16.7190 34.1180 C.ar 1 497 -0.0428
|
| 28 |
+
16 C13 22.7050 17.6950 34.4790 C.ar 1 497 -0.0509
|
| 29 |
+
17 C4 21.4010 17.6640 33.9270 C.ar 1 497 -0.0152
|
| 30 |
+
18 C5 20.4950 18.7210 34.1490 C.ar 1 497 -0.0471
|
| 31 |
+
19 C6 19.2050 18.7230 33.5720 C.ar 1 497 0.0279
|
| 32 |
+
20 C1 18.8770 17.7140 32.6360 C.ar 1 497 -0.0544
|
| 33 |
+
21 C2 19.7930 16.6790 32.3730 C.ar 1 497 -0.0518
|
| 34 |
+
22 C3 21.0590 16.6360 33.0030 C.ar 1 497 -0.0116
|
| 35 |
+
23 C10 22.0140 15.6320 32.6690 C.ar 1 497 -0.0325
|
| 36 |
+
24 C17 18.2110 19.7350 33.9890 C.cat 1 497 0.2364
|
| 37 |
+
25 N18 18.5880 20.9290 34.4080 N.pl3 1 497 -0.2720
|
| 38 |
+
26 N19 16.9240 19.4960 33.9780 N.pl3 1 497 -0.2720
|
| 39 |
+
27 C24 25.6060 13.7230 29.8970 C.ar 1 497 -0.0541
|
| 40 |
+
28 C25 26.5440 13.0830 29.0890 C.ar 1 497 -0.0745
|
| 41 |
+
29 H1 30.0621 10.4274 34.6032 H 1 497 0.0231
|
| 42 |
+
30 H2 30.6228 11.3068 33.1408 H 1 497 0.0231
|
| 43 |
+
31 H3 30.2406 9.5543 33.0436 H 1 497 0.0231
|
| 44 |
+
32 H4 28.2419 11.7989 33.6294 H 1 497 0.0287
|
| 45 |
+
33 H5 27.8597 10.0465 33.5322 H 1 497 0.0287
|
| 46 |
+
34 H6 29.1965 11.6569 31.4825 H 1 497 0.0497
|
| 47 |
+
35 H7 28.0017 9.1048 30.5874 H 1 497 0.0839
|
| 48 |
+
36 H8 29.6822 9.3024 31.1904 H 1 497 0.0839
|
| 49 |
+
37 H9 29.4433 9.6390 28.8303 H 1 497 0.2026
|
| 50 |
+
38 H10 30.0434 10.9584 29.6105 H 1 497 0.2026
|
| 51 |
+
39 H11 27.6188 10.6157 28.1134 H 1 497 0.0935
|
| 52 |
+
40 H12 28.8050 11.9646 28.1158 H 1 497 0.0935
|
| 53 |
+
41 H13 26.0141 12.0136 32.8228 H 1 497 0.0424
|
| 54 |
+
42 H14 23.3682 13.7457 31.4405 H 1 497 0.2229
|
| 55 |
+
43 H15 24.6533 16.7757 34.5270 H 1 497 0.0652
|
| 56 |
+
44 H16 22.9749 18.4742 35.1826 H 1 497 0.0627
|
| 57 |
+
45 H17 20.7950 19.5519 34.7772 H 1 497 0.0626
|
| 58 |
+
46 H18 17.9225 17.7383 32.1229 H 1 497 0.0621
|
| 59 |
+
47 H19 19.5228 15.8973 31.6723 H 1 497 0.0636
|
| 60 |
+
48 H20 21.7408 14.8395 31.9818 H 1 497 0.0694
|
| 61 |
+
49 H21 17.8811 21.6212 34.6945 H 1 497 0.3181
|
| 62 |
+
50 H22 19.5890 21.1683 34.4484 H 1 497 0.3181
|
| 63 |
+
51 H23 16.5728 18.5812 33.6607 H 1 497 0.3181
|
| 64 |
+
52 H24 16.2626 20.2228 34.2866 H 1 497 0.3181
|
| 65 |
+
53 H25 25.0547 14.5650 29.4942 H 1 497 0.0431
|
| 66 |
+
54 H26 26.6649 13.3643 28.0491 H 1 497 0.0504
|
| 67 |
+
@<TRIPOS>BOND
|
| 68 |
+
1 1 2 1
|
| 69 |
+
2 2 3 1
|
| 70 |
+
3 3 4 1
|
| 71 |
+
4 3 8 1
|
| 72 |
+
5 4 5 1
|
| 73 |
+
6 5 6 1
|
| 74 |
+
7 6 7 1
|
| 75 |
+
8 7 8 ar
|
| 76 |
+
9 7 28 ar
|
| 77 |
+
10 8 9 ar
|
| 78 |
+
11 9 10 ar
|
| 79 |
+
12 10 11 1
|
| 80 |
+
13 10 27 ar
|
| 81 |
+
14 11 12 am
|
| 82 |
+
15 12 13 2
|
| 83 |
+
16 12 14 1
|
| 84 |
+
17 14 15 ar
|
| 85 |
+
18 14 23 ar
|
| 86 |
+
19 15 16 ar
|
| 87 |
+
20 16 17 ar
|
| 88 |
+
21 17 18 ar
|
| 89 |
+
22 17 22 ar
|
| 90 |
+
23 18 19 ar
|
| 91 |
+
24 19 20 ar
|
| 92 |
+
25 19 24 1
|
| 93 |
+
26 20 21 ar
|
| 94 |
+
27 21 22 ar
|
| 95 |
+
28 22 23 ar
|
| 96 |
+
29 24 25 ar
|
| 97 |
+
30 24 26 ar
|
| 98 |
+
31 27 28 ar
|
| 99 |
+
32 1 29 1
|
| 100 |
+
33 1 30 1
|
| 101 |
+
34 1 31 1
|
| 102 |
+
35 2 32 1
|
| 103 |
+
36 2 33 1
|
| 104 |
+
37 3 34 1
|
| 105 |
+
38 4 35 1
|
| 106 |
+
39 4 36 1
|
| 107 |
+
40 5 37 1
|
| 108 |
+
41 5 38 1
|
| 109 |
+
42 6 39 1
|
| 110 |
+
43 6 40 1
|
| 111 |
+
44 9 41 1
|
| 112 |
+
45 11 42 1
|
| 113 |
+
46 15 43 1
|
| 114 |
+
47 16 44 1
|
| 115 |
+
48 18 45 1
|
| 116 |
+
49 20 46 1
|
| 117 |
+
50 21 47 1
|
| 118 |
+
51 23 48 1
|
| 119 |
+
52 25 49 1
|
| 120 |
+
53 25 50 1
|
| 121 |
+
54 26 51 1
|
| 122 |
+
55 26 52 1
|
| 123 |
+
56 27 53 1
|
| 124 |
+
57 28 54 1
|
| 125 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 126 |
+
1 497 1
|
| 127 |
+
|
1owd/1owd_ligand.sdf
ADDED
|
@@ -0,0 +1,115 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1owd_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
53 56 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
29.9610 10.5100 33.5110 C 0 0 0 0 0
|
| 6 |
+
28.5190 10.8440 33.1590 C 0 0 0 0 0
|
| 7 |
+
28.3610 10.9620 31.6530 C 0 0 0 0 0
|
| 8 |
+
28.8240 9.8200 30.7370 C 0 0 0 0 0
|
| 9 |
+
29.2180 10.4030 29.4480 N 0 3 0 0 0
|
| 10 |
+
28.2460 11.2590 28.7480 C 0 0 0 0 0
|
| 11 |
+
27.3310 12.0620 29.6560 C 0 0 0 0 0
|
| 12 |
+
27.2540 11.7970 31.0550 C 0 0 0 0 0
|
| 13 |
+
26.1890 12.3400 31.8040 C 0 0 0 0 0
|
| 14 |
+
25.3520 13.3140 31.2130 C 0 0 0 0 0
|
| 15 |
+
24.2760 13.8910 31.8340 N 0 0 0 0 0
|
| 16 |
+
24.3750 14.6380 32.9380 C 0 0 0 0 0
|
| 17 |
+
25.3290 14.4670 33.6600 O 0 0 0 0 0
|
| 18 |
+
23.3220 15.6590 33.2280 C 0 0 0 0 0
|
| 19 |
+
23.6510 16.7190 34.1180 C 0 0 0 0 0
|
| 20 |
+
22.7050 17.6950 34.4790 C 0 0 0 0 0
|
| 21 |
+
21.4010 17.6640 33.9270 C 0 0 0 0 0
|
| 22 |
+
20.4950 18.7210 34.1490 C 0 0 0 0 0
|
| 23 |
+
19.2050 18.7230 33.5720 C 0 0 0 0 0
|
| 24 |
+
18.8770 17.7140 32.6360 C 0 0 0 0 0
|
| 25 |
+
19.7930 16.6790 32.3730 C 0 0 0 0 0
|
| 26 |
+
21.0590 16.6360 33.0030 C 0 0 0 0 0
|
| 27 |
+
22.0140 15.6320 32.6690 C 0 0 0 0 0
|
| 28 |
+
18.2110 19.7350 33.9890 C 0 0 0 0 0
|
| 29 |
+
18.5880 20.9290 34.4080 N 0 0 0 0 0
|
| 30 |
+
16.9240 19.4960 33.9780 N 0 0 0 0 0
|
| 31 |
+
25.6060 13.7230 29.8970 C 0 0 0 0 0
|
| 32 |
+
26.5440 13.0830 29.0890 C 0 0 0 0 0
|
| 33 |
+
30.2368 9.5629 33.0472 H 0 0 0 0 0
|
| 34 |
+
30.6157 11.3002 33.1436 H 0 0 0 0 0
|
| 35 |
+
30.0599 10.4284 34.5934 H 0 0 0 0 0
|
| 36 |
+
28.2493 11.7934 33.6217 H 0 0 0 0 0
|
| 37 |
+
27.8690 10.0492 33.5249 H 0 0 0 0 0
|
| 38 |
+
29.2040 11.6530 31.6557 H 0 0 0 0 0
|
| 39 |
+
28.0171 9.1013 30.5942 H 0 0 0 0 0
|
| 40 |
+
29.6672 9.2953 31.1863 H 0 0 0 0 0
|
| 41 |
+
29.3726 9.6078 28.8282 H 0 0 0 0 0
|
| 42 |
+
30.0104 11.0101 29.6574 H 0 0 0 0 0
|
| 43 |
+
27.6078 10.5978 28.1618 H 0 0 0 0 0
|
| 44 |
+
28.8212 11.9776 28.1643 H 0 0 0 0 0
|
| 45 |
+
26.0132 12.0118 32.8284 H 0 0 0 0 0
|
| 46 |
+
23.3501 13.7427 31.4326 H 0 0 0 0 0
|
| 47 |
+
24.6588 16.7760 34.5293 H 0 0 0 0 0
|
| 48 |
+
22.9764 18.4785 35.1865 H 0 0 0 0 0
|
| 49 |
+
20.7966 19.5565 34.7807 H 0 0 0 0 0
|
| 50 |
+
17.9172 17.7384 32.1200 H 0 0 0 0 0
|
| 51 |
+
19.5213 15.8930 31.6684 H 0 0 0 0 0
|
| 52 |
+
21.7393 14.8351 31.9780 H 0 0 0 0 0
|
| 53 |
+
17.8885 21.6106 34.7022 H 0 0 0 0 0
|
| 54 |
+
19.5787 21.1698 34.4375 H 0 0 0 0 0
|
| 55 |
+
16.5768 18.5862 33.6744 H 0 0 0 0 0
|
| 56 |
+
25.0517 14.5696 29.4919 H 0 0 0 0 0
|
| 57 |
+
26.6656 13.3659 28.0434 H 0 0 0 0 0
|
| 58 |
+
1 2 1 0 0 0
|
| 59 |
+
2 3 1 0 0 0
|
| 60 |
+
3 4 1 0 0 0
|
| 61 |
+
3 8 1 0 0 0
|
| 62 |
+
4 5 1 0 0 0
|
| 63 |
+
5 6 1 0 0 0
|
| 64 |
+
6 7 1 0 0 0
|
| 65 |
+
7 8 4 0 0 0
|
| 66 |
+
7 28 4 0 0 0
|
| 67 |
+
8 9 4 0 0 0
|
| 68 |
+
9 10 4 0 0 0
|
| 69 |
+
10 11 1 0 0 0
|
| 70 |
+
10 27 4 0 0 0
|
| 71 |
+
11 12 1 0 0 0
|
| 72 |
+
12 13 2 0 0 0
|
| 73 |
+
12 14 1 0 0 0
|
| 74 |
+
14 15 4 0 0 0
|
| 75 |
+
14 23 4 0 0 0
|
| 76 |
+
15 16 4 0 0 0
|
| 77 |
+
16 17 4 0 0 0
|
| 78 |
+
17 18 4 0 0 0
|
| 79 |
+
17 22 4 0 0 0
|
| 80 |
+
18 19 4 0 0 0
|
| 81 |
+
19 20 4 0 0 0
|
| 82 |
+
19 24 1 0 0 0
|
| 83 |
+
20 21 4 0 0 0
|
| 84 |
+
21 22 4 0 0 0
|
| 85 |
+
22 23 4 0 0 0
|
| 86 |
+
24 25 1 0 0 0
|
| 87 |
+
24 26 2 0 0 0
|
| 88 |
+
27 28 4 0 0 0
|
| 89 |
+
1 29 1 0 0 0
|
| 90 |
+
1 30 1 0 0 0
|
| 91 |
+
1 31 1 0 0 0
|
| 92 |
+
2 32 1 0 0 0
|
| 93 |
+
2 33 1 0 0 0
|
| 94 |
+
3 34 1 0 0 0
|
| 95 |
+
4 35 1 0 0 0
|
| 96 |
+
4 36 1 0 0 0
|
| 97 |
+
5 37 1 0 0 0
|
| 98 |
+
5 38 1 0 0 0
|
| 99 |
+
6 39 1 0 0 0
|
| 100 |
+
6 40 1 0 0 0
|
| 101 |
+
9 41 1 0 0 0
|
| 102 |
+
11 42 1 0 0 0
|
| 103 |
+
15 43 1 0 0 0
|
| 104 |
+
16 44 1 0 0 0
|
| 105 |
+
18 45 1 0 0 0
|
| 106 |
+
20 46 1 0 0 0
|
| 107 |
+
21 47 1 0 0 0
|
| 108 |
+
23 48 1 0 0 0
|
| 109 |
+
25 49 1 0 0 0
|
| 110 |
+
25 50 1 0 0 0
|
| 111 |
+
26 51 1 0 0 0
|
| 112 |
+
27 52 1 0 0 0
|
| 113 |
+
28 53 1 0 0 0
|
| 114 |
+
M END
|
| 115 |
+
$$$$
|
1owd/1owd_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1owd/1owd_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tu6/1tu6_ligand.mol2
ADDED
|
@@ -0,0 +1,144 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1tu6_ligand
|
| 7 |
+
63 65 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 58.8930 -76.4580 142.0490 C.3 1 FSP -0.0653
|
| 14 |
+
2 C2 58.1060 -75.4250 142.9000 C.3 1 FSP -0.0558
|
| 15 |
+
3 C3 58.4740 -75.5790 144.3850 C.3 1 FSP -0.0510
|
| 16 |
+
4 C4 60.0060 -75.5190 144.5440 C.3 1 FSP -0.0253
|
| 17 |
+
5 C5 60.4470 -75.4470 146.0620 C.3 1 FSP 0.0873
|
| 18 |
+
6 N6 59.5100 -74.6350 146.7770 N.am 1 FSP -0.2547
|
| 19 |
+
7 C7 58.9070 -75.1030 147.8670 C.2 1 FSP 0.3200
|
| 20 |
+
8 O8 58.8110 -76.3180 148.0480 O.2 1 FSP -0.3775
|
| 21 |
+
9 O9 58.4440 -74.2650 148.7330 O.3 1 FSP -0.2632
|
| 22 |
+
10 C10 57.6960 -74.8740 149.7560 C.3 1 FSP 0.0846
|
| 23 |
+
11 C11 56.7050 -73.8480 150.2680 C.3 1 FSP 0.0075
|
| 24 |
+
12 C12 55.6210 -73.4330 149.2050 C.3 1 FSP -0.0129
|
| 25 |
+
13 C13 55.0750 -74.6610 148.4890 C.ar 1 FSP -0.0462
|
| 26 |
+
14 C14 55.3460 -74.8540 147.1460 C.ar 1 FSP -0.0620
|
| 27 |
+
15 C15 54.8510 -75.9710 146.4920 C.ar 1 FSP -0.0349
|
| 28 |
+
16 C16 54.0850 -76.8900 147.1780 C.ar 1 FSP 0.1248
|
| 29 |
+
17 F17 53.6080 -77.9670 146.5440 F 1 FSP -0.1893
|
| 30 |
+
18 C18 53.8100 -76.7010 148.5260 C.ar 1 FSP -0.0349
|
| 31 |
+
19 C19 54.3000 -75.5900 149.1800 C.ar 1 FSP -0.0620
|
| 32 |
+
20 C20 56.1170 -74.2210 151.6250 C.3 1 FSP -0.0432
|
| 33 |
+
21 C21 56.8490 -73.0330 152.2570 C.3 1 FSP -0.0516
|
| 34 |
+
22 C22 57.4120 -72.6440 150.8690 C.3 1 FSP -0.0432
|
| 35 |
+
23 C25 62.8470 -75.3900 145.1720 C.2 1 FSP 0.2310
|
| 36 |
+
24 O26 63.0330 -76.6040 145.2030 O.2 1 FSP -0.3840
|
| 37 |
+
25 N27 63.5180 -74.6080 144.3000 N.am 1 FSP -0.2326
|
| 38 |
+
26 C28 64.1880 -75.1430 143.2440 C.2 1 FSP 0.1088
|
| 39 |
+
27 C29 63.5900 -75.7300 142.1670 C.2 1 FSP -0.0248
|
| 40 |
+
28 C30 64.5960 -76.1330 141.3410 C.2 1 FSP 0.0386
|
| 41 |
+
29 N31 65.8060 -75.7760 141.9430 N.pl3 1 FSP -0.2398
|
| 42 |
+
30 N32 65.5490 -75.1540 143.1370 N.2 1 FSP -0.2237
|
| 43 |
+
31 C23 61.7910 -74.7360 146.0540 C.3 1 FSP 0.1711
|
| 44 |
+
32 O24 61.8630 -73.4250 146.2750 O.3 1 FSP -0.3686
|
| 45 |
+
33 H1 58.6238 -76.3408 140.9889 H 1 FSP 0.0230
|
| 46 |
+
34 H2 58.6399 -77.4756 142.3812 H 1 FSP 0.0230
|
| 47 |
+
35 H3 59.9728 -76.2894 142.1739 H 1 FSP 0.0230
|
| 48 |
+
36 H4 57.0266 -75.5945 142.7726 H 1 FSP 0.0263
|
| 49 |
+
37 H5 58.3595 -74.4083 142.5653 H 1 FSP 0.0263
|
| 50 |
+
38 H6 58.1046 -76.5465 144.7558 H 1 FSP 0.0266
|
| 51 |
+
39 H7 58.0133 -74.7645 144.9632 H 1 FSP 0.0266
|
| 52 |
+
40 H8 60.3815 -74.6258 144.0233 H 1 FSP 0.0290
|
| 53 |
+
41 H9 60.4448 -76.4197 144.0900 H 1 FSP 0.0290
|
| 54 |
+
42 H10 60.5206 -76.4490 146.5098 H 1 FSP 0.0607
|
| 55 |
+
43 H11 59.3072 -73.7101 146.4554 H 1 FSP 0.1873
|
| 56 |
+
44 H12 58.3630 -75.1912 150.5711 H 1 FSP 0.0618
|
| 57 |
+
45 H13 57.1598 -75.7488 149.3595 H 1 FSP 0.0618
|
| 58 |
+
46 H14 56.0784 -72.7578 148.4669 H 1 FSP 0.0425
|
| 59 |
+
47 H15 54.7952 -72.9145 149.7142 H 1 FSP 0.0425
|
| 60 |
+
48 H16 55.9459 -74.1311 146.6051 H 1 FSP 0.0547
|
| 61 |
+
49 H17 55.0661 -76.1225 145.4404 H 1 FSP 0.0587
|
| 62 |
+
50 H18 53.2105 -77.4264 149.0640 H 1 FSP 0.0587
|
| 63 |
+
51 H19 54.0822 -75.4396 150.2312 H 1 FSP 0.0547
|
| 64 |
+
52 H20 56.4410 -75.2022 152.0022 H 1 FSP 0.0273
|
| 65 |
+
53 H21 55.0203 -74.1528 151.6750 H 1 FSP 0.0273
|
| 66 |
+
54 H22 57.6181 -73.3175 152.9902 H 1 FSP 0.0266
|
| 67 |
+
55 H23 56.1823 -72.2780 152.6991 H 1 FSP 0.0266
|
| 68 |
+
56 H24 57.0543 -71.6747 150.4915 H 1 FSP 0.0273
|
| 69 |
+
57 H25 58.5091 -72.6825 150.7992 H 1 FSP 0.0273
|
| 70 |
+
58 H26 63.5226 -73.6169 144.4328 H 1 FSP 0.2206
|
| 71 |
+
59 H27 62.5207 -75.8522 142.0006 H 1 FSP 0.0306
|
| 72 |
+
60 H28 64.4786 -76.6412 140.3850 H 1 FSP 0.0967
|
| 73 |
+
61 H29 66.7422 -75.9524 141.5514 H 1 FSP 0.2467
|
| 74 |
+
62 H30 62.1585 -75.0713 147.0350 H 1 FSP 0.0865
|
| 75 |
+
63 H31 62.6893 -73.2211 146.6971 H 1 FSP 0.2134
|
| 76 |
+
@<TRIPOS>BOND
|
| 77 |
+
1 2 1 1
|
| 78 |
+
2 3 2 1
|
| 79 |
+
3 4 3 1
|
| 80 |
+
4 5 4 1
|
| 81 |
+
5 5 6 1
|
| 82 |
+
6 31 5 1
|
| 83 |
+
7 6 7 am
|
| 84 |
+
8 7 8 2
|
| 85 |
+
9 7 9 1
|
| 86 |
+
10 9 10 1
|
| 87 |
+
11 10 11 1
|
| 88 |
+
12 11 12 1
|
| 89 |
+
13 11 20 1
|
| 90 |
+
14 11 22 1
|
| 91 |
+
15 12 13 1
|
| 92 |
+
16 13 14 ar
|
| 93 |
+
17 13 19 ar
|
| 94 |
+
18 14 15 ar
|
| 95 |
+
19 15 16 ar
|
| 96 |
+
20 16 17 1
|
| 97 |
+
21 18 16 ar
|
| 98 |
+
22 19 18 ar
|
| 99 |
+
23 20 21 1
|
| 100 |
+
24 22 21 1
|
| 101 |
+
25 23 24 2
|
| 102 |
+
26 23 25 am
|
| 103 |
+
27 23 31 1
|
| 104 |
+
28 25 26 1
|
| 105 |
+
29 26 27 1
|
| 106 |
+
30 26 30 2
|
| 107 |
+
31 27 28 2
|
| 108 |
+
32 28 29 1
|
| 109 |
+
33 29 30 1
|
| 110 |
+
34 31 32 1
|
| 111 |
+
35 1 33 1
|
| 112 |
+
36 1 34 1
|
| 113 |
+
37 1 35 1
|
| 114 |
+
38 2 36 1
|
| 115 |
+
39 2 37 1
|
| 116 |
+
40 3 38 1
|
| 117 |
+
41 3 39 1
|
| 118 |
+
42 4 40 1
|
| 119 |
+
43 4 41 1
|
| 120 |
+
44 5 42 1
|
| 121 |
+
45 6 43 1
|
| 122 |
+
46 10 44 1
|
| 123 |
+
47 10 45 1
|
| 124 |
+
48 12 46 1
|
| 125 |
+
49 12 47 1
|
| 126 |
+
50 14 48 1
|
| 127 |
+
51 15 49 1
|
| 128 |
+
52 18 50 1
|
| 129 |
+
53 19 51 1
|
| 130 |
+
54 20 52 1
|
| 131 |
+
55 20 53 1
|
| 132 |
+
56 21 54 1
|
| 133 |
+
57 21 55 1
|
| 134 |
+
58 22 56 1
|
| 135 |
+
59 22 57 1
|
| 136 |
+
60 25 58 1
|
| 137 |
+
61 27 59 1
|
| 138 |
+
62 28 60 1
|
| 139 |
+
63 29 61 1
|
| 140 |
+
64 31 62 1
|
| 141 |
+
65 32 63 1
|
| 142 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 143 |
+
1 FSP 1
|
| 144 |
+
|
1tu6/1tu6_ligand.sdf
ADDED
|
@@ -0,0 +1,132 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1tu6_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
62 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
58.8930 -76.4580 142.0490 C 0 0 0 0 0
|
| 6 |
+
58.1060 -75.4250 142.9000 C 0 0 0 0 0
|
| 7 |
+
58.4740 -75.5790 144.3850 C 0 0 0 0 0
|
| 8 |
+
60.0060 -75.5190 144.5440 C 0 0 0 0 0
|
| 9 |
+
60.4470 -75.4470 146.0620 C 0 0 0 0 0
|
| 10 |
+
59.5100 -74.6350 146.7770 N 0 0 0 0 0
|
| 11 |
+
58.9070 -75.1030 147.8670 C 0 0 0 0 0
|
| 12 |
+
58.8110 -76.3180 148.0480 O 0 0 0 0 0
|
| 13 |
+
58.4440 -74.2650 148.7330 O 0 0 0 0 0
|
| 14 |
+
57.6960 -74.8740 149.7560 C 0 0 0 0 0
|
| 15 |
+
56.7050 -73.8480 150.2680 C 0 0 0 0 0
|
| 16 |
+
55.6210 -73.4330 149.2050 C 0 0 0 0 0
|
| 17 |
+
55.0750 -74.6610 148.4890 C 0 0 0 0 0
|
| 18 |
+
55.3460 -74.8540 147.1460 C 0 0 0 0 0
|
| 19 |
+
54.8510 -75.9710 146.4920 C 0 0 0 0 0
|
| 20 |
+
54.0850 -76.8900 147.1780 C 0 0 0 0 0
|
| 21 |
+
53.6080 -77.9670 146.5440 F 0 0 0 0 0
|
| 22 |
+
53.8100 -76.7010 148.5260 C 0 0 0 0 0
|
| 23 |
+
54.3000 -75.5900 149.1800 C 0 0 0 0 0
|
| 24 |
+
56.1170 -74.2210 151.6250 C 0 0 0 0 0
|
| 25 |
+
56.8490 -73.0330 152.2570 C 0 0 0 0 0
|
| 26 |
+
57.4120 -72.6440 150.8690 C 0 0 0 0 0
|
| 27 |
+
62.8470 -75.3900 145.1720 C 0 0 0 0 0
|
| 28 |
+
63.0330 -76.6040 145.2030 O 0 0 0 0 0
|
| 29 |
+
63.5180 -74.6080 144.3000 N 0 0 0 0 0
|
| 30 |
+
64.1880 -75.1430 143.2440 C 0 0 0 0 0
|
| 31 |
+
63.5900 -75.7300 142.1670 C 0 0 0 0 0
|
| 32 |
+
64.5960 -76.1330 141.3410 C 0 0 0 0 0
|
| 33 |
+
65.8060 -75.7760 141.9430 N 0 0 0 0 0
|
| 34 |
+
65.5490 -75.1540 143.1370 N 0 0 0 0 0
|
| 35 |
+
61.7910 -74.7360 146.0540 C 0 0 0 0 0
|
| 36 |
+
61.8630 -73.4250 146.2750 O 0 0 0 0 0
|
| 37 |
+
59.9627 -76.2899 142.1737 H 0 0 0 0 0
|
| 38 |
+
58.6414 -77.4659 142.3792 H 0 0 0 0 0
|
| 39 |
+
58.6255 -76.3409 140.9989 H 0 0 0 0 0
|
| 40 |
+
57.0369 -75.5973 142.7754 H 0 0 0 0 0
|
| 41 |
+
58.3617 -74.4183 142.5694 H 0 0 0 0 0
|
| 42 |
+
58.1080 -76.5378 144.7523 H 0 0 0 0 0
|
| 43 |
+
58.0175 -74.7718 144.9579 H 0 0 0 0 0
|
| 44 |
+
60.3639 -74.6191 144.0438 H 0 0 0 0 0
|
| 45 |
+
60.4277 -76.4261 144.1110 H 0 0 0 0 0
|
| 46 |
+
60.4962 -76.4325 146.5251 H 0 0 0 0 0
|
| 47 |
+
59.3031 -73.6916 146.4490 H 0 0 0 0 0
|
| 48 |
+
58.3512 -75.2062 150.5613 H 0 0 0 0 0
|
| 49 |
+
57.1737 -75.7518 149.3755 H 0 0 0 0 0
|
| 50 |
+
56.0812 -72.7716 148.4709 H 0 0 0 0 0
|
| 51 |
+
54.8009 -72.9280 149.7154 H 0 0 0 0 0
|
| 52 |
+
55.9492 -74.1271 146.6021 H 0 0 0 0 0
|
| 53 |
+
55.0672 -76.1233 145.4346 H 0 0 0 0 0
|
| 54 |
+
53.2071 -77.4304 149.0670 H 0 0 0 0 0
|
| 55 |
+
54.0810 -75.4388 150.2370 H 0 0 0 0 0
|
| 56 |
+
56.2540 -75.2257 152.0249 H 0 0 0 0 0
|
| 57 |
+
55.0390 -74.3282 151.7451 H 0 0 0 0 0
|
| 58 |
+
57.5268 -73.1931 153.0955 H 0 0 0 0 0
|
| 59 |
+
56.2955 -72.3016 152.8459 H 0 0 0 0 0
|
| 60 |
+
57.2438 -71.6459 150.4646 H 0 0 0 0 0
|
| 61 |
+
58.4837 -72.5048 150.7267 H 0 0 0 0 0
|
| 62 |
+
63.5227 -73.5970 144.4355 H 0 0 0 0 0
|
| 63 |
+
62.5198 -75.8523 142.0005 H 0 0 0 0 0
|
| 64 |
+
64.4785 -76.6416 140.3841 H 0 0 0 0 0
|
| 65 |
+
62.1304 -74.9539 147.0666 H 0 0 0 0 0
|
| 66 |
+
61.1373 -73.1571 146.8435 H 0 0 0 0 0
|
| 67 |
+
2 1 1 0 0 0
|
| 68 |
+
3 2 1 0 0 0
|
| 69 |
+
4 3 1 0 0 0
|
| 70 |
+
5 4 1 0 0 0
|
| 71 |
+
5 6 1 0 0 0
|
| 72 |
+
31 5 1 0 0 0
|
| 73 |
+
6 7 1 0 0 0
|
| 74 |
+
7 8 2 0 0 0
|
| 75 |
+
7 9 1 0 0 0
|
| 76 |
+
9 10 1 0 0 0
|
| 77 |
+
10 11 1 0 0 0
|
| 78 |
+
11 12 1 0 0 0
|
| 79 |
+
11 20 1 0 0 0
|
| 80 |
+
11 22 1 0 0 0
|
| 81 |
+
12 13 1 0 0 0
|
| 82 |
+
13 14 4 0 0 0
|
| 83 |
+
13 19 4 0 0 0
|
| 84 |
+
14 15 4 0 0 0
|
| 85 |
+
15 16 4 0 0 0
|
| 86 |
+
16 17 1 0 0 0
|
| 87 |
+
18 16 4 0 0 0
|
| 88 |
+
19 18 4 0 0 0
|
| 89 |
+
20 21 1 0 0 0
|
| 90 |
+
22 21 1 0 0 0
|
| 91 |
+
23 24 2 0 0 0
|
| 92 |
+
23 25 1 0 0 0
|
| 93 |
+
23 31 1 0 0 0
|
| 94 |
+
25 26 1 0 0 0
|
| 95 |
+
26 27 4 0 0 0
|
| 96 |
+
26 30 4 0 0 0
|
| 97 |
+
27 28 4 0 0 0
|
| 98 |
+
28 29 4 0 0 0
|
| 99 |
+
29 30 4 0 0 0
|
| 100 |
+
31 32 1 0 0 0
|
| 101 |
+
1 33 1 0 0 0
|
| 102 |
+
1 34 1 0 0 0
|
| 103 |
+
1 35 1 0 0 0
|
| 104 |
+
2 36 1 0 0 0
|
| 105 |
+
2 37 1 0 0 0
|
| 106 |
+
3 38 1 0 0 0
|
| 107 |
+
3 39 1 0 0 0
|
| 108 |
+
4 40 1 0 0 0
|
| 109 |
+
4 41 1 0 0 0
|
| 110 |
+
5 42 1 0 0 0
|
| 111 |
+
6 43 1 0 0 0
|
| 112 |
+
10 44 1 0 0 0
|
| 113 |
+
10 45 1 0 0 0
|
| 114 |
+
12 46 1 0 0 0
|
| 115 |
+
12 47 1 0 0 0
|
| 116 |
+
14 48 1 0 0 0
|
| 117 |
+
15 49 1 0 0 0
|
| 118 |
+
18 50 1 0 0 0
|
| 119 |
+
19 51 1 0 0 0
|
| 120 |
+
20 52 1 0 0 0
|
| 121 |
+
20 53 1 0 0 0
|
| 122 |
+
21 54 1 0 0 0
|
| 123 |
+
21 55 1 0 0 0
|
| 124 |
+
22 56 1 0 0 0
|
| 125 |
+
22 57 1 0 0 0
|
| 126 |
+
25 58 1 0 0 0
|
| 127 |
+
27 59 1 0 0 0
|
| 128 |
+
28 60 1 0 0 0
|
| 129 |
+
31 61 1 0 0 0
|
| 130 |
+
32 62 1 0 0 0
|
| 131 |
+
M END
|
| 132 |
+
$$$$
|
1tu6/1tu6_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tu6/1tu6_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1w5x/1w5x_ligand.mol2
ADDED
|
@@ -0,0 +1,197 @@
|
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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 |
+
1w5x_ligand
|
| 7 |
+
88 93 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C01 16.5670 21.9590 8.7560 C.ar 1 BE5 0.0147
|
| 14 |
+
2 C02 18.0130 21.7870 8.5230 C.ar 1 BE5 -0.0637
|
| 15 |
+
3 C03 18.7110 20.5610 8.8610 C.ar 1 BE5 -0.0742
|
| 16 |
+
4 C04 17.9830 19.4290 9.4550 C.ar 1 BE5 -0.0368
|
| 17 |
+
5 C05 16.5300 19.5620 9.7020 C.ar 1 BE5 0.1588
|
| 18 |
+
6 C06 15.8430 20.8000 9.3590 C.ar 1 BE5 0.1678
|
| 19 |
+
7 C07 9.8110 23.8560 2.1860 C.ar 1 BE5 0.0147
|
| 20 |
+
8 C08 8.7700 22.9280 2.6680 C.ar 1 BE5 0.1678
|
| 21 |
+
9 C09 7.3420 23.3660 2.7040 C.ar 1 BE5 0.1588
|
| 22 |
+
10 C10 6.9810 24.7480 2.2450 C.ar 1 BE5 -0.0368
|
| 23 |
+
11 C11 8.0690 25.6530 1.7640 C.ar 1 BE5 -0.0742
|
| 24 |
+
12 C12 9.4350 25.1990 1.7460 C.ar 1 BE5 -0.0637
|
| 25 |
+
13 C13 11.2900 23.4910 2.1270 C.3 1 BE5 0.0850
|
| 26 |
+
14 O14 11.7600 23.0610 3.4460 O.3 1 BE5 -0.3419
|
| 27 |
+
15 C15 11.9360 24.0800 4.5760 C.3 1 BE5 0.1778
|
| 28 |
+
16 C16 12.9970 23.6860 5.5660 C.3 1 BE5 0.1289
|
| 29 |
+
17 C17 14.2820 23.4650 4.9150 C.3 1 BE5 0.1289
|
| 30 |
+
18 C18 15.2290 22.7270 5.9590 C.3 1 BE5 0.1778
|
| 31 |
+
19 C19 15.1860 21.2170 5.7920 C.2 1 BE5 0.2101
|
| 32 |
+
20 O20 14.1280 20.5720 6.0030 O.2 1 BE5 -0.3940
|
| 33 |
+
21 N21 16.3400 20.5850 5.4280 N.am 1 BE5 -0.2688
|
| 34 |
+
22 O22 14.8860 23.0620 7.3730 O.3 1 BE5 -0.3419
|
| 35 |
+
23 C23 15.9460 23.3040 8.3510 C.3 1 BE5 0.0850
|
| 36 |
+
24 O24 14.8430 24.7450 4.5190 O.3 1 BE5 -0.3840
|
| 37 |
+
25 O25 13.1370 24.7980 6.5430 O.3 1 BE5 -0.3840
|
| 38 |
+
26 C26 10.6970 24.2170 5.3670 C.2 1 BE5 0.2101
|
| 39 |
+
27 O27 10.2670 23.2360 6.0260 O.2 1 BE5 -0.3940
|
| 40 |
+
28 N28 10.0490 25.4100 5.3700 N.am 1 BE5 -0.2688
|
| 41 |
+
29 C29 8.8310 25.6050 6.1290 C.3 1 BE5 0.1007
|
| 42 |
+
30 C30 9.1430 26.3030 7.4140 C.ar 1 BE5 -0.0133
|
| 43 |
+
31 C31 8.0090 27.1450 7.8030 C.ar 1 BE5 -0.0361
|
| 44 |
+
32 C32 10.3610 26.2470 8.2580 C.ar 1 BE5 -0.0646
|
| 45 |
+
33 C33 10.4140 27.0640 9.5120 C.ar 1 BE5 -0.0754
|
| 46 |
+
34 C34 9.2560 27.9000 9.8740 C.ar 1 BE5 -0.0755
|
| 47 |
+
35 C35 7.7660 26.5710 5.5440 C.3 1 BE5 0.0951
|
| 48 |
+
36 O36 8.4830 27.6460 4.8890 O.3 1 BE5 -0.3857
|
| 49 |
+
37 C37 8.0440 27.9540 9.0340 C.ar 1 BE5 -0.0667
|
| 50 |
+
38 C38 6.9400 27.0110 6.7890 C.3 1 BE5 0.0085
|
| 51 |
+
39 C39 16.4420 19.1560 5.2500 C.3 1 BE5 0.1007
|
| 52 |
+
40 C40 16.3600 18.7580 3.7820 C.ar 1 BE5 -0.0133
|
| 53 |
+
41 C41 17.3050 17.6880 3.5100 C.ar 1 BE5 -0.0361
|
| 54 |
+
42 C42 15.5120 19.2920 2.7050 C.ar 1 BE5 -0.0646
|
| 55 |
+
43 C43 15.6360 18.7190 1.3300 C.ar 1 BE5 -0.0754
|
| 56 |
+
44 C44 16.6010 17.6400 1.0960 C.ar 1 BE5 -0.0755
|
| 57 |
+
45 C45 17.8460 18.6200 5.6380 C.3 1 BE5 0.0951
|
| 58 |
+
46 O46 18.8120 19.6620 5.3430 O.3 1 BE5 -0.3857
|
| 59 |
+
47 C47 17.4490 17.1030 2.1620 C.ar 1 BE5 -0.0667
|
| 60 |
+
48 C48 18.0230 17.3530 4.7830 C.3 1 BE5 0.0085
|
| 61 |
+
49 F49 6.3150 22.4500 3.1840 F 1 BE5 -0.1863
|
| 62 |
+
50 F50 15.7780 18.4480 10.2910 F 1 BE5 -0.1863
|
| 63 |
+
51 F51 14.3510 20.9740 9.5930 F 1 BE5 -0.1901
|
| 64 |
+
52 F52 9.1430 21.5600 3.1210 F 1 BE5 -0.1901
|
| 65 |
+
53 H1 18.5735 22.6046 8.0842 H 1 BE5 0.0513
|
| 66 |
+
54 H2 19.7757 20.4785 8.6747 H 1 BE5 0.0555
|
| 67 |
+
55 H3 18.5027 18.5119 9.7078 H 1 BE5 0.0536
|
| 68 |
+
56 H4 5.9505 25.0839 2.2619 H 1 BE5 0.0536
|
| 69 |
+
57 H5 7.8285 26.6550 1.4274 H 1 BE5 0.0555
|
| 70 |
+
58 H6 10.2083 25.8730 1.3957 H 1 BE5 0.0513
|
| 71 |
+
59 H7 11.8681 24.3695 1.8044 H 1 BE5 0.0717
|
| 72 |
+
60 H8 11.4334 22.6727 1.4061 H 1 BE5 0.0717
|
| 73 |
+
61 H9 12.1989 25.0490 4.1268 H 1 BE5 0.0870
|
| 74 |
+
62 H10 12.6908 22.7656 6.0847 H 1 BE5 0.0674
|
| 75 |
+
63 H11 14.1496 22.8336 4.0241 H 1 BE5 0.0674
|
| 76 |
+
64 H12 16.2582 23.0648 5.7679 H 1 BE5 0.0870
|
| 77 |
+
65 H13 17.1574 21.1409 5.2768 H 1 BE5 0.1881
|
| 78 |
+
66 H14 16.7186 23.9482 7.9060 H 1 BE5 0.0717
|
| 79 |
+
67 H15 15.5235 23.7977 9.2386 H 1 BE5 0.0717
|
| 80 |
+
68 H16 14.9413 25.2972 5.2857 H 1 BE5 0.2102
|
| 81 |
+
69 H17 13.7910 24.5672 7.1922 H 1 BE5 0.2102
|
| 82 |
+
70 H18 10.4205 26.1701 4.8369 H 1 BE5 0.1881
|
| 83 |
+
71 H19 8.3800 24.6176 6.3067 H 1 BE5 0.0732
|
| 84 |
+
72 H20 11.2005 25.6239 7.9715 H 1 BE5 0.0538
|
| 85 |
+
73 H21 11.2934 27.0406 10.1454 H 1 BE5 0.0541
|
| 86 |
+
74 H22 9.2954 28.4912 10.7817 H 1 BE5 0.0541
|
| 87 |
+
75 H23 7.1144 26.0659 4.8158 H 1 BE5 0.0659
|
| 88 |
+
76 H24 7.8606 28.2598 4.5172 H 1 BE5 0.2103
|
| 89 |
+
77 H25 7.2002 28.5735 9.3156 H 1 BE5 0.0537
|
| 90 |
+
78 H26 6.4257 27.9677 6.6152 H 1 BE5 0.0439
|
| 91 |
+
79 H27 6.2039 26.2459 7.0765 H 1 BE5 0.0439
|
| 92 |
+
80 H28 15.6538 18.6637 5.8386 H 1 BE5 0.0732
|
| 93 |
+
81 H29 14.8067 20.0903 2.9059 H 1 BE5 0.0538
|
| 94 |
+
82 H30 15.0226 19.0949 0.5191 H 1 BE5 0.0541
|
| 95 |
+
83 H31 16.6897 17.2252 0.0984 H 1 BE5 0.0541
|
| 96 |
+
84 H32 17.8962 18.3650 6.7068 H 1 BE5 0.0659
|
| 97 |
+
85 H33 19.6828 19.3590 5.5719 H 1 BE5 0.2103
|
| 98 |
+
86 H34 18.1567 16.3050 1.9686 H 1 BE5 0.0537
|
| 99 |
+
87 H35 19.0877 17.1523 4.5930 H 1 BE5 0.0439
|
| 100 |
+
88 H36 17.5672 16.4805 5.2738 H 1 BE5 0.0439
|
| 101 |
+
@<TRIPOS>BOND
|
| 102 |
+
1 1 2 ar
|
| 103 |
+
2 1 6 ar
|
| 104 |
+
3 23 1 1
|
| 105 |
+
4 2 3 ar
|
| 106 |
+
5 3 4 ar
|
| 107 |
+
6 5 4 ar
|
| 108 |
+
7 6 5 ar
|
| 109 |
+
8 5 50 1
|
| 110 |
+
9 6 51 1
|
| 111 |
+
10 7 8 ar
|
| 112 |
+
11 7 12 ar
|
| 113 |
+
12 13 7 1
|
| 114 |
+
13 8 9 ar
|
| 115 |
+
14 8 52 1
|
| 116 |
+
15 9 10 ar
|
| 117 |
+
16 9 49 1
|
| 118 |
+
17 11 10 ar
|
| 119 |
+
18 12 11 ar
|
| 120 |
+
19 14 13 1
|
| 121 |
+
20 15 14 1
|
| 122 |
+
21 16 15 1
|
| 123 |
+
22 15 26 1
|
| 124 |
+
23 17 16 1
|
| 125 |
+
24 16 25 1
|
| 126 |
+
25 18 17 1
|
| 127 |
+
26 17 24 1
|
| 128 |
+
27 18 19 1
|
| 129 |
+
28 22 18 1
|
| 130 |
+
29 19 20 2
|
| 131 |
+
30 19 21 am
|
| 132 |
+
31 21 39 1
|
| 133 |
+
32 22 23 1
|
| 134 |
+
33 26 27 2
|
| 135 |
+
34 26 28 am
|
| 136 |
+
35 28 29 1
|
| 137 |
+
36 29 30 1
|
| 138 |
+
37 29 35 1
|
| 139 |
+
38 30 31 ar
|
| 140 |
+
39 30 32 ar
|
| 141 |
+
40 31 37 ar
|
| 142 |
+
41 31 38 1
|
| 143 |
+
42 32 33 ar
|
| 144 |
+
43 33 34 ar
|
| 145 |
+
44 34 37 ar
|
| 146 |
+
45 35 36 1
|
| 147 |
+
46 35 38 1
|
| 148 |
+
47 39 40 1
|
| 149 |
+
48 39 45 1
|
| 150 |
+
49 40 41 ar
|
| 151 |
+
50 40 42 ar
|
| 152 |
+
51 41 47 ar
|
| 153 |
+
52 41 48 1
|
| 154 |
+
53 42 43 ar
|
| 155 |
+
54 43 44 ar
|
| 156 |
+
55 44 47 ar
|
| 157 |
+
56 45 46 1
|
| 158 |
+
57 45 48 1
|
| 159 |
+
58 2 53 1
|
| 160 |
+
59 3 54 1
|
| 161 |
+
60 4 55 1
|
| 162 |
+
61 10 56 1
|
| 163 |
+
62 11 57 1
|
| 164 |
+
63 12 58 1
|
| 165 |
+
64 13 59 1
|
| 166 |
+
65 13 60 1
|
| 167 |
+
66 15 61 1
|
| 168 |
+
67 16 62 1
|
| 169 |
+
68 17 63 1
|
| 170 |
+
69 18 64 1
|
| 171 |
+
70 21 65 1
|
| 172 |
+
71 23 66 1
|
| 173 |
+
72 23 67 1
|
| 174 |
+
73 24 68 1
|
| 175 |
+
74 25 69 1
|
| 176 |
+
75 28 70 1
|
| 177 |
+
76 29 71 1
|
| 178 |
+
77 32 72 1
|
| 179 |
+
78 33 73 1
|
| 180 |
+
79 34 74 1
|
| 181 |
+
80 35 75 1
|
| 182 |
+
81 36 76 1
|
| 183 |
+
82 37 77 1
|
| 184 |
+
83 38 78 1
|
| 185 |
+
84 38 79 1
|
| 186 |
+
85 39 80 1
|
| 187 |
+
86 42 81 1
|
| 188 |
+
87 43 82 1
|
| 189 |
+
88 44 83 1
|
| 190 |
+
89 45 84 1
|
| 191 |
+
90 46 85 1
|
| 192 |
+
91 47 86 1
|
| 193 |
+
92 48 87 1
|
| 194 |
+
93 48 88 1
|
| 195 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 196 |
+
1 BE5 1
|
| 197 |
+
|
1w5x/1w5x_ligand.sdf
ADDED
|
@@ -0,0 +1,187 @@
|
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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 |
+
1w5x_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
88 93 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
16.5670 21.9590 8.7560 C 0 0 0 0 0
|
| 6 |
+
18.0130 21.7870 8.5230 C 0 0 0 0 0
|
| 7 |
+
18.7110 20.5610 8.8610 C 0 0 0 0 0
|
| 8 |
+
17.9830 19.4290 9.4550 C 0 0 0 0 0
|
| 9 |
+
16.5300 19.5620 9.7020 C 0 0 0 0 0
|
| 10 |
+
15.8430 20.8000 9.3590 C 0 0 0 0 0
|
| 11 |
+
9.8110 23.8560 2.1860 C 0 0 0 0 0
|
| 12 |
+
8.7700 22.9280 2.6680 C 0 0 0 0 0
|
| 13 |
+
7.3420 23.3660 2.7040 C 0 0 0 0 0
|
| 14 |
+
6.9810 24.7480 2.2450 C 0 0 0 0 0
|
| 15 |
+
8.0690 25.6530 1.7640 C 0 0 0 0 0
|
| 16 |
+
9.4350 25.1990 1.7460 C 0 0 0 0 0
|
| 17 |
+
11.2900 23.4910 2.1270 C 0 0 0 0 0
|
| 18 |
+
11.7600 23.0610 3.4460 O 0 0 0 0 0
|
| 19 |
+
11.9360 24.0800 4.5760 C 0 0 0 0 0
|
| 20 |
+
12.9970 23.6860 5.5660 C 0 0 0 0 0
|
| 21 |
+
14.2820 23.4650 4.9150 C 0 0 0 0 0
|
| 22 |
+
15.2290 22.7270 5.9590 C 0 0 0 0 0
|
| 23 |
+
15.1860 21.2170 5.7920 C 0 0 0 0 0
|
| 24 |
+
14.1280 20.5720 6.0030 O 0 0 0 0 0
|
| 25 |
+
16.3400 20.5850 5.4280 N 0 0 0 0 0
|
| 26 |
+
14.8860 23.0620 7.3730 O 0 0 0 0 0
|
| 27 |
+
15.9460 23.3040 8.3510 C 0 0 0 0 0
|
| 28 |
+
14.8430 24.7450 4.5190 O 0 0 0 0 0
|
| 29 |
+
13.1370 24.7980 6.5430 O 0 0 0 0 0
|
| 30 |
+
10.6970 24.2170 5.3670 C 0 0 0 0 0
|
| 31 |
+
10.2670 23.2360 6.0260 O 0 0 0 0 0
|
| 32 |
+
10.0490 25.4100 5.3700 N 0 0 0 0 0
|
| 33 |
+
8.8310 25.6050 6.1290 C 0 0 0 0 0
|
| 34 |
+
9.1430 26.3030 7.4140 C 0 0 0 0 0
|
| 35 |
+
8.0090 27.1450 7.8030 C 0 0 0 0 0
|
| 36 |
+
10.3610 26.2470 8.2580 C 0 0 0 0 0
|
| 37 |
+
10.4140 27.0640 9.5120 C 0 0 0 0 0
|
| 38 |
+
9.2560 27.9000 9.8740 C 0 0 0 0 0
|
| 39 |
+
7.7660 26.5710 5.5440 C 0 0 0 0 0
|
| 40 |
+
8.4830 27.6460 4.8890 O 0 0 0 0 0
|
| 41 |
+
8.0440 27.9540 9.0340 C 0 0 0 0 0
|
| 42 |
+
6.9400 27.0110 6.7890 C 0 0 0 0 0
|
| 43 |
+
16.4420 19.1560 5.2500 C 0 0 0 0 0
|
| 44 |
+
16.3600 18.7580 3.7820 C 0 0 0 0 0
|
| 45 |
+
17.3050 17.6880 3.5100 C 0 0 0 0 0
|
| 46 |
+
15.5120 19.2920 2.7050 C 0 0 0 0 0
|
| 47 |
+
15.6360 18.7190 1.3300 C 0 0 0 0 0
|
| 48 |
+
16.6010 17.6400 1.0960 C 0 0 0 0 0
|
| 49 |
+
17.8460 18.6200 5.6380 C 0 0 0 0 0
|
| 50 |
+
18.8120 19.6620 5.3430 O 0 0 0 0 0
|
| 51 |
+
17.4490 17.1030 2.1620 C 0 0 0 0 0
|
| 52 |
+
18.0230 17.3530 4.7830 C 0 0 0 0 0
|
| 53 |
+
6.3150 22.4500 3.1840 F 0 0 0 0 0
|
| 54 |
+
15.7780 18.4480 10.2910 F 0 0 0 0 0
|
| 55 |
+
14.3510 20.9740 9.5930 F 0 0 0 0 0
|
| 56 |
+
9.1430 21.5600 3.1210 F 0 0 0 0 0
|
| 57 |
+
18.5765 22.6091 8.0818 H 0 0 0 0 0
|
| 58 |
+
19.7816 20.4780 8.6737 H 0 0 0 0 0
|
| 59 |
+
18.5056 18.5068 9.7092 H 0 0 0 0 0
|
| 60 |
+
5.9448 25.0857 2.2620 H 0 0 0 0 0
|
| 61 |
+
7.8272 26.6605 1.4256 H 0 0 0 0 0
|
| 62 |
+
10.2126 25.8768 1.3937 H 0 0 0 0 0
|
| 63 |
+
11.8603 24.3654 1.8135 H 0 0 0 0 0
|
| 64 |
+
11.4274 22.6756 1.4168 H 0 0 0 0 0
|
| 65 |
+
12.2116 25.0052 4.0699 H 0 0 0 0 0
|
| 66 |
+
12.7039 22.7553 6.0518 H 0 0 0 0 0
|
| 67 |
+
14.1746 22.8518 4.0203 H 0 0 0 0 0
|
| 68 |
+
16.2354 23.0871 5.7455 H 0 0 0 0 0
|
| 69 |
+
17.1737 21.1520 5.2737 H 0 0 0 0 0
|
| 70 |
+
16.7108 23.9458 7.9137 H 0 0 0 0 0
|
| 71 |
+
15.5305 23.7971 9.2298 H 0 0 0 0 0
|
| 72 |
+
15.6898 24.6029 4.0897 H 0 0 0 0 0
|
| 73 |
+
13.8104 24.5721 7.1889 H 0 0 0 0 0
|
| 74 |
+
10.4279 26.1853 4.8262 H 0 0 0 0 0
|
| 75 |
+
8.4433 24.5872 6.1733 H 0 0 0 0 0
|
| 76 |
+
11.2052 25.6205 7.9700 H 0 0 0 0 0
|
| 77 |
+
11.2982 27.0405 10.1490 H 0 0 0 0 0
|
| 78 |
+
9.2957 28.4945 10.7867 H 0 0 0 0 0
|
| 79 |
+
7.0927 26.1548 4.7947 H 0 0 0 0 0
|
| 80 |
+
7.8540 28.2663 4.5132 H 0 0 0 0 0
|
| 81 |
+
7.1956 28.5770 9.3172 H 0 0 0 0 0
|
| 82 |
+
6.3610 27.9216 6.6351 H 0 0 0 0 0
|
| 83 |
+
6.1534 26.3096 7.0671 H 0 0 0 0 0
|
| 84 |
+
15.6328 18.7585 5.8625 H 0 0 0 0 0
|
| 85 |
+
14.8028 20.0947 2.9070 H 0 0 0 0 0
|
| 86 |
+
15.0192 19.0970 0.5147 H 0 0 0 0 0
|
| 87 |
+
16.6902 17.2229 0.0929 H 0 0 0 0 0
|
| 88 |
+
17.9753 18.3696 6.6909 H 0 0 0 0 0
|
| 89 |
+
19.6920 19.3558 5.5743 H 0 0 0 0 0
|
| 90 |
+
18.1607 16.3006 1.9675 H 0 0 0 0 0
|
| 91 |
+
19.0710 17.1025 4.6185 H 0 0 0 0 0
|
| 92 |
+
17.6223 16.4624 5.2672 H 0 0 0 0 0
|
| 93 |
+
1 2 4 0 0 0
|
| 94 |
+
1 6 4 0 0 0
|
| 95 |
+
23 1 1 0 0 0
|
| 96 |
+
2 3 4 0 0 0
|
| 97 |
+
3 4 4 0 0 0
|
| 98 |
+
5 4 4 0 0 0
|
| 99 |
+
6 5 4 0 0 0
|
| 100 |
+
5 50 1 0 0 0
|
| 101 |
+
6 51 1 0 0 0
|
| 102 |
+
7 8 4 0 0 0
|
| 103 |
+
7 12 4 0 0 0
|
| 104 |
+
13 7 1 0 0 0
|
| 105 |
+
8 9 4 0 0 0
|
| 106 |
+
8 52 1 0 0 0
|
| 107 |
+
9 10 4 0 0 0
|
| 108 |
+
9 49 1 0 0 0
|
| 109 |
+
11 10 4 0 0 0
|
| 110 |
+
12 11 4 0 0 0
|
| 111 |
+
14 13 1 0 0 0
|
| 112 |
+
15 14 1 0 0 0
|
| 113 |
+
16 15 1 0 0 0
|
| 114 |
+
15 26 1 0 0 0
|
| 115 |
+
17 16 1 0 0 0
|
| 116 |
+
16 25 1 0 0 0
|
| 117 |
+
18 17 1 0 0 0
|
| 118 |
+
17 24 1 0 0 0
|
| 119 |
+
18 19 1 0 0 0
|
| 120 |
+
22 18 1 0 0 0
|
| 121 |
+
19 20 2 0 0 0
|
| 122 |
+
19 21 1 0 0 0
|
| 123 |
+
21 39 1 0 0 0
|
| 124 |
+
22 23 1 0 0 0
|
| 125 |
+
26 27 2 0 0 0
|
| 126 |
+
26 28 1 0 0 0
|
| 127 |
+
28 29 1 0 0 0
|
| 128 |
+
29 30 1 0 0 0
|
| 129 |
+
29 35 1 0 0 0
|
| 130 |
+
30 31 4 0 0 0
|
| 131 |
+
30 32 4 0 0 0
|
| 132 |
+
31 37 4 0 0 0
|
| 133 |
+
31 38 1 0 0 0
|
| 134 |
+
32 33 4 0 0 0
|
| 135 |
+
33 34 4 0 0 0
|
| 136 |
+
34 37 4 0 0 0
|
| 137 |
+
35 36 1 0 0 0
|
| 138 |
+
35 38 1 0 0 0
|
| 139 |
+
39 40 1 0 0 0
|
| 140 |
+
39 45 1 0 0 0
|
| 141 |
+
40 41 4 0 0 0
|
| 142 |
+
40 42 4 0 0 0
|
| 143 |
+
41 47 4 0 0 0
|
| 144 |
+
41 48 1 0 0 0
|
| 145 |
+
42 43 4 0 0 0
|
| 146 |
+
43 44 4 0 0 0
|
| 147 |
+
44 47 4 0 0 0
|
| 148 |
+
45 46 1 0 0 0
|
| 149 |
+
45 48 1 0 0 0
|
| 150 |
+
2 53 1 0 0 0
|
| 151 |
+
3 54 1 0 0 0
|
| 152 |
+
4 55 1 0 0 0
|
| 153 |
+
10 56 1 0 0 0
|
| 154 |
+
11 57 1 0 0 0
|
| 155 |
+
12 58 1 0 0 0
|
| 156 |
+
13 59 1 0 0 0
|
| 157 |
+
13 60 1 0 0 0
|
| 158 |
+
15 61 1 0 0 0
|
| 159 |
+
16 62 1 0 0 0
|
| 160 |
+
17 63 1 0 0 0
|
| 161 |
+
18 64 1 0 0 0
|
| 162 |
+
21 65 1 0 0 0
|
| 163 |
+
23 66 1 0 0 0
|
| 164 |
+
23 67 1 0 0 0
|
| 165 |
+
24 68 1 0 0 0
|
| 166 |
+
25 69 1 0 0 0
|
| 167 |
+
28 70 1 0 0 0
|
| 168 |
+
29 71 1 0 0 0
|
| 169 |
+
32 72 1 0 0 0
|
| 170 |
+
33 73 1 0 0 0
|
| 171 |
+
34 74 1 0 0 0
|
| 172 |
+
35 75 1 0 0 0
|
| 173 |
+
36 76 1 0 0 0
|
| 174 |
+
37 77 1 0 0 0
|
| 175 |
+
38 78 1 0 0 0
|
| 176 |
+
38 79 1 0 0 0
|
| 177 |
+
39 80 1 0 0 0
|
| 178 |
+
42 81 1 0 0 0
|
| 179 |
+
43 82 1 0 0 0
|
| 180 |
+
44 83 1 0 0 0
|
| 181 |
+
45 84 1 0 0 0
|
| 182 |
+
46 85 1 0 0 0
|
| 183 |
+
47 86 1 0 0 0
|
| 184 |
+
48 87 1 0 0 0
|
| 185 |
+
48 88 1 0 0 0
|
| 186 |
+
M END
|
| 187 |
+
$$$$
|
1w5x/1w5x_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1w5x/1w5x_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1waw/1waw_ligand.mol2
ADDED
|
@@ -0,0 +1,199 @@
|
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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 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1waw_ligand
|
| 7 |
+
90 93 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1B 14.0440 -10.7180 23.0850 C.3 1 0AR 0.0254
|
| 14 |
+
2 C0B 13.7000 -11.5630 21.8570 C.2 1 0AR 0.1740
|
| 15 |
+
3 O0C 14.3330 -12.5890 21.6080 O.2 1 0AR -0.3977
|
| 16 |
+
4 NH2 12.7120 -11.1500 21.0510 N.am 1 0AR -0.2244
|
| 17 |
+
5 CZ 12.3250 -11.7960 19.9540 C.cat 1 0AR 0.3282
|
| 18 |
+
6 NH1 12.8780 -12.9550 19.6010 N.pl3 1 0AR -0.2542
|
| 19 |
+
7 NE 11.3400 -11.2680 19.2330 N.pl3 1 0AR -0.2417
|
| 20 |
+
8 CD 10.8560 -11.8930 17.9940 C.3 1 0AR 0.0888
|
| 21 |
+
9 CG 9.8100 -10.9720 17.3610 C.3 1 0AR -0.0071
|
| 22 |
+
10 CB 8.5650 -10.8950 18.2480 C.3 1 0AR -0.0084
|
| 23 |
+
11 CA 7.5480 -9.8630 17.7540 C.3 1 0AR 0.1313
|
| 24 |
+
12 N 7.9460 -8.5170 18.1970 N.am 1 0AR -0.2637
|
| 25 |
+
13 CBO 7.2230 -7.4540 17.8510 C.2 1 UN1 0.2039
|
| 26 |
+
14 OBM 6.2030 -7.5400 17.1700 O.2 1 UN1 -0.3944
|
| 27 |
+
15 C 6.2010 -10.1980 18.4010 C.2 1 0AR 0.2064
|
| 28 |
+
16 O 6.0820 -10.1100 19.6220 O.2 1 0AR -0.3942
|
| 29 |
+
17 NAL 5.1600 -10.5640 17.6540 N.am 1 DPR -0.2498
|
| 30 |
+
18 CAR 5.0250 -10.7430 16.1980 C.3 1 DPR 0.0369
|
| 31 |
+
19 CAQ 3.5200 -10.9040 15.9800 C.3 1 DPR -0.0281
|
| 32 |
+
20 CAP 3.1930 -11.7490 17.2110 C.3 1 DPR -0.0104
|
| 33 |
+
21 CAM 3.8800 -10.9160 18.2960 C.3 1 DPR 0.1338
|
| 34 |
+
22 CAN 2.9900 -9.7120 18.6280 C.2 1 DPR 0.2041
|
| 35 |
+
23 OAO 1.8110 -9.9000 18.9260 O.2 1 DPR -0.3944
|
| 36 |
+
24 NAS 3.5390 -8.5000 18.6280 N.am 1 HSE -0.2636
|
| 37 |
+
25 CAT 2.7030 -7.3270 18.9330 C.3 1 HSE 0.1356
|
| 38 |
+
26 CAU 3.3330 -6.0530 18.3720 C.2 1 HSE 0.2087
|
| 39 |
+
27 OAV 3.3810 -5.7970 17.1700 O.2 1 HSE -0.3941
|
| 40 |
+
28 CAW 2.6120 -7.0030 20.4250 C.3 1 HSE 0.0356
|
| 41 |
+
29 CAX 3.7060 -5.9520 20.6270 C.3 1 HSE 0.1492
|
| 42 |
+
30 OAY 4.9380 -6.5460 21.0450 O.3 1 HSE -0.3694
|
| 43 |
+
31 NAZ 3.8770 -5.2930 19.3230 N.am 1 HIS -0.2217
|
| 44 |
+
32 CBA 4.5100 -4.0210 18.9420 C.3 1 HIS 0.1422
|
| 45 |
+
33 CBD 4.6740 -3.1100 20.1620 C.3 1 HIS 0.0148
|
| 46 |
+
34 CBE 4.7580 -1.6260 19.7880 C.2 1 HIS -0.0027
|
| 47 |
+
35 CBG 5.1780 -1.1070 18.6380 C.2 1 HIS 0.0291
|
| 48 |
+
36 NBI 5.0700 0.2180 18.7160 N.pl3 1 HIS -0.2752
|
| 49 |
+
37 CBH 4.5830 0.5180 19.9160 C.2 1 HIS 0.0907
|
| 50 |
+
38 NBF 4.3930 -0.6200 20.5780 N.2 1 HIS -0.3252
|
| 51 |
+
39 CBB 5.8680 -4.3920 18.3400 C.2 1 HIS 0.2057
|
| 52 |
+
40 OBC 6.3780 -3.7150 17.4470 O.2 1 HIS -0.3942
|
| 53 |
+
41 NBS 6.4170 -5.4830 18.8690 N.am 1 UN1 -0.2636
|
| 54 |
+
42 CBP 7.6640 -6.0810 18.3660 C.3 1 UN1 0.1311
|
| 55 |
+
43 CBQ 8.7810 -6.1550 19.4120 C.3 1 UN1 -0.0109
|
| 56 |
+
44 CBR 8.3710 -6.8420 20.7180 C.3 1 UN1 -0.0372
|
| 57 |
+
45 CBN 9.5840 -7.1290 21.6080 C.3 1 UN1 0.0004
|
| 58 |
+
46 CBJ 10.4430 -8.2780 21.0730 C.2 1 UN1 0.0348
|
| 59 |
+
47 OBL 11.4890 -8.5920 21.6380 O.co2 1 UN1 -0.5690
|
| 60 |
+
48 OBK 10.0920 -8.9110 20.0770 O.co2 1 UN1 -0.5690
|
| 61 |
+
49 H1 13.3705 -9.8496 23.1329 H 1 0AR 0.0467
|
| 62 |
+
50 H2 15.0852 -10.3708 23.0113 H 1 0AR 0.0467
|
| 63 |
+
51 H3 13.9236 -11.3259 23.9938 H 1 0AR 0.0467
|
| 64 |
+
52 H4 12.2359 -10.3034 21.2890 H 1 0AR 0.1856
|
| 65 |
+
53 H5 12.5624 -13.4374 18.7474 H 1 0AR 0.3199
|
| 66 |
+
54 H6 13.6213 -13.3690 20.1816 H 1 0AR 0.3199
|
| 67 |
+
55 H7 10.9021 -10.3925 19.5534 H 1 0AR 0.3224
|
| 68 |
+
56 H8 10.4014 -12.8680 18.2234 H 1 0AR 0.0797
|
| 69 |
+
57 H9 11.6955 -12.0346 17.2975 H 1 0AR 0.0797
|
| 70 |
+
58 H10 9.5284 -11.3669 16.3737 H 1 0AR 0.0310
|
| 71 |
+
59 H11 10.2360 -9.9645 17.2451 H 1 0AR 0.0310
|
| 72 |
+
60 H12 8.8759 -10.6221 19.2672 H 1 0AR 0.0314
|
| 73 |
+
61 H13 8.0830 -11.8837 18.2640 H 1 0AR 0.0314
|
| 74 |
+
62 H14 7.4716 -9.8955 16.6571 H 1 0AR 0.0800
|
| 75 |
+
63 H15 8.7637 -8.4004 18.7608 H 1 0AR 0.1883
|
| 76 |
+
64 H16 5.5662 -11.6401 15.8630 H 1 DPR 0.0524
|
| 77 |
+
65 H17 5.4056 -9.8626 15.6594 H 1 DPR 0.0524
|
| 78 |
+
66 H18 3.2926 -11.4337 15.0432 H 1 DPR 0.0287
|
| 79 |
+
67 H19 2.9952 -9.9373 15.9913 H 1 DPR 0.0287
|
| 80 |
+
68 H20 3.6227 -12.7590 17.1386 H 1 DPR 0.0313
|
| 81 |
+
69 H21 2.1084 -11.8231 17.3789 H 1 DPR 0.0313
|
| 82 |
+
70 H22 4.0547 -11.5022 19.2102 H 1 DPR 0.0802
|
| 83 |
+
71 H23 4.5111 -8.3867 18.4226 H 1 HSE 0.1883
|
| 84 |
+
72 H24 1.6993 -7.4901 18.5136 H 1 HSE 0.0801
|
| 85 |
+
73 H25 2.8080 -7.8973 21.0347 H 1 HSE 0.0359
|
| 86 |
+
74 H26 1.6226 -6.5952 20.6796 H 1 HSE 0.0359
|
| 87 |
+
75 H27 3.3862 -5.2198 21.3830 H 1 HSE 0.0872
|
| 88 |
+
76 H28 5.6033 -5.8722 21.1212 H 1 HSE 0.2122
|
| 89 |
+
77 H29 3.8952 -3.5046 18.1901 H 1 HIS 0.0820
|
| 90 |
+
78 H30 5.5969 -3.3922 20.6898 H 1 HIS 0.0420
|
| 91 |
+
79 H31 3.8111 -3.2562 20.8284 H 1 HIS 0.0420
|
| 92 |
+
80 H32 5.5465 -1.6684 17.7807 H 1 HIS 0.0729
|
| 93 |
+
81 H33 5.3196 0.8911 17.9774 H 1 HIS 0.2361
|
| 94 |
+
82 H34 4.3760 1.5192 20.2911 H 1 HIS 0.1199
|
| 95 |
+
83 H35 5.9602 -5.9171 19.6455 H 1 UN1 0.1883
|
| 96 |
+
84 H36 8.0410 -5.4802 17.5252 H 1 UN1 0.0800
|
| 97 |
+
85 H37 9.1023 -5.1296 19.6473 H 1 UN1 0.0313
|
| 98 |
+
86 H38 9.6239 -6.7129 18.9782 H 1 UN1 0.0313
|
| 99 |
+
87 H39 7.8701 -7.7919 20.4799 H 1 UN1 0.0285
|
| 100 |
+
88 H40 7.6752 -6.1871 21.2629 H 1 UN1 0.0285
|
| 101 |
+
89 H41 9.2285 -7.3932 22.6149 H 1 UN1 0.0430
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90 H42 10.2034 -6.2217 21.6641 H 1 UN1 0.0430
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@<TRIPOS>BOND
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| 104 |
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1 1 2 1
|
| 105 |
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2 2 3 2
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| 106 |
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3 2 4 am
|
| 107 |
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4 4 5 ar
|
| 108 |
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5 5 6 ar
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| 109 |
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6 5 7 ar
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| 110 |
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7 7 8 1
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12 11 15 1
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13 12 13 am
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| 117 |
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16 15 16 2
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17 15 17 am
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24 22 23 2
|
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25 22 24 am
|
| 129 |
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|
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|
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|
| 134 |
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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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52 1 49 1
|
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|
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|
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|
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|
| 184 |
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81 33 78 1
|
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82 33 79 1
|
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|
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|
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|
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|
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@<TRIPOS>SUBSTRUCTURE
|
| 198 |
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1 0AR 1
|
| 199 |
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|
1waw/1waw_ligand.sdf
ADDED
|
@@ -0,0 +1,185 @@
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| 1 |
+
1waw_ligand
|
| 2 |
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-I-interpret-
|
| 3 |
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|
| 4 |
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88 91 0 0 0 0 0 0 0 0999 V2000
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14.0440 -10.7180 23.0850 C 0 0 0 0 0
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45 86 1 0 0 0
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45 87 1 0 0 0
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| 183 |
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48 88 1 0 0 0
|
| 184 |
+
M END
|
| 185 |
+
$$$$
|
1waw/1waw_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1waw/1waw_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|