Add batch 148
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1c5t/1c5t_ligand.mol2 +57 -0
- 1c5t/1c5t_ligand.sdf +45 -0
- 1c5t/1c5t_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1c5t/1c5t_protein_processed_fix.pdb +0 -0
- 1d8e/1d8e_ligand.mol2 +219 -0
- 1d8e/1d8e_ligand.sdf +211 -0
- 1d8e/1d8e_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1d8e/1d8e_protein_processed_fix.pdb +0 -0
- 1g50/1g50_ligand.mol2 +107 -0
- 1g50/1g50_ligand.sdf +97 -0
- 1g50/1g50_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1g50/1g50_protein_processed_fix.pdb +0 -0
- 1ii5/1ii5_ligand.mol2 +51 -0
- 1ii5/1ii5_ligand.sdf +45 -0
- 1ii5/1ii5_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ii5/1ii5_protein_processed_fix.pdb +0 -0
- 1jje/1jje_ligand.mol2 +100 -0
- 1jje/1jje_ligand.sdf +94 -0
- 1jje/1jje_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1jje/1jje_protein_processed_fix.pdb +0 -0
- 1lt6/1lt6_ligand.mol2 +89 -0
- 1lt6/1lt6_ligand.sdf +79 -0
- 1lt6/1lt6_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1lt6/1lt6_protein_processed_fix.pdb +0 -0
- 1pwy/1pwy_ligand.mol2 +71 -0
- 1pwy/1pwy_ligand.sdf +61 -0
- 1pwy/1pwy_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1pwy/1pwy_protein_processed_fix.pdb +0 -0
- 1utr/1utr_ligand.mol2 +85 -0
- 1utr/1utr_ligand.sdf +75 -0
- 1utr/1utr_protein_esmfold_aligned_tr_fix.pdb +1045 -0
- 1utr/1utr_protein_processed_fix.pdb +0 -0
- 1uz1/1uz1_ligand.mol2 +60 -0
- 1uz1/1uz1_ligand.sdf +50 -0
- 1uz1/1uz1_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1uz1/1uz1_protein_processed_fix.pdb +0 -0
- 1wdq/1wdq_ligand.mol2 +103 -0
- 1wdq/1wdq_ligand.sdf +93 -0
- 1wdq/1wdq_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1wdq/1wdq_protein_processed_fix.pdb +0 -0
- 2ajd/2ajd_ligand.mol2 +83 -0
- 2ajd/2ajd_ligand.sdf +73 -0
- 2ajd/2ajd_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2ajd/2ajd_protein_processed_fix.pdb +0 -0
- 2c8x/2c8x_ligand.mol2 +156 -0
- 2c8x/2c8x_ligand.sdf +146 -0
- 2c8x/2c8x_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2c8x/2c8x_protein_processed_fix.pdb +0 -0
- 2cej/2cej_ligand.mol2 +193 -0
- 2cej/2cej_ligand.sdf +183 -0
1c5t/1c5t_ligand.mol2
ADDED
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+
###
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### Created by X-TOOL on Mon Sep 10 21:12:47 2018
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###
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@<TRIPOS>MOLECULE
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1c5t_ligand
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20 21 1 0 0
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SMALL
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| 9 |
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GAST_HUCK
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+
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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 C0 46.0350 18.3120 54.2970 C.cat 1 ESP 0.2518
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| 14 |
+
2 C1 45.6910 19.3400 53.4410 C.2 1 ESP 0.0906
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| 15 |
+
3 N1 46.7870 18.6030 55.3100 N.pl3 1 ESP -0.2702
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| 16 |
+
4 N2 45.5950 17.1170 54.0300 N.pl3 1 ESP -0.2702
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| 17 |
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5 S2 44.8720 18.9810 51.8860 S.3 1 ESP -0.0116
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| 18 |
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6 C3 44.7830 20.6750 51.4060 C.ar 1 ESP 0.1073
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| 19 |
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7 C4 45.3740 21.3960 52.4370 C.ar 1 ESP 0.0013
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| 20 |
+
8 C5 45.8550 20.7030 53.5260 C.2 1 ESP -0.0474
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| 21 |
+
9 N6 44.2810 21.1930 50.3030 N.ar 1 ESP -0.2884
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| 22 |
+
10 C7 44.3460 22.5100 50.1950 C.ar 1 ESP 0.0008
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| 23 |
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11 C8 44.9170 23.3330 51.1690 C.ar 1 ESP -0.0442
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12 C9 45.4390 22.7660 52.3180 C.ar 1 ESP -0.0477
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13 H1 47.0979 19.5736 55.4586 H 1 ESP 0.3182
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14 H2 47.0743 17.8639 55.9673 H 1 ESP 0.3182
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| 27 |
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15 H3 44.9995 16.9600 53.2044 H 1 ESP 0.3182
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| 28 |
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16 H4 45.8422 16.3280 54.6442 H 1 ESP 0.3182
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| 29 |
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17 H5 46.3238 21.1913 54.3791 H 1 ESP 0.0436
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| 30 |
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18 H6 43.9354 22.9741 49.3056 H 1 ESP 0.0776
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| 31 |
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19 H7 44.9508 24.4070 51.0256 H 1 ESP 0.0642
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| 32 |
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20 H8 45.8825 23.3776 53.0954 H 1 ESP 0.0695
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| 33 |
+
@<TRIPOS>BOND
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1 1 4 ar
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| 35 |
+
2 1 3 ar
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| 36 |
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3 1 2 1
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| 37 |
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4 2 8 2
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| 38 |
+
5 2 5 1
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| 39 |
+
6 5 6 1
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| 40 |
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7 6 9 ar
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| 41 |
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8 6 7 ar
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| 42 |
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9 7 12 ar
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| 43 |
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10 7 8 1
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| 44 |
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11 12 11 ar
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| 45 |
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12 11 10 ar
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| 46 |
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13 10 9 ar
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| 47 |
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14 3 13 1
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| 48 |
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15 3 14 1
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16 4 15 1
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| 50 |
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17 4 16 1
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18 8 17 1
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19 10 18 1
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| 53 |
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20 11 19 1
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21 12 20 1
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@<TRIPOS>SUBSTRUCTURE
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1 ESP 1
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1c5t/1c5t_ligand.sdf
ADDED
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@@ -0,0 +1,45 @@
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1c5t_ligand
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-I-interpret-
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19 20 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
46.0350 18.3120 54.2970 C 0 0 0 0 0
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| 6 |
+
45.6910 19.3400 53.4410 C 0 0 0 0 0
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| 7 |
+
46.7870 18.6030 55.3100 N 0 0 0 0 0
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| 8 |
+
45.5950 17.1170 54.0300 N 0 0 0 0 0
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| 9 |
+
44.8720 18.9810 51.8860 S 0 0 0 0 0
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| 10 |
+
44.7830 20.6750 51.4060 C 0 0 0 0 0
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| 11 |
+
45.3740 21.3960 52.4370 C 0 0 0 0 0
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| 12 |
+
45.8550 20.7030 53.5260 C 0 0 0 0 0
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| 13 |
+
44.2810 21.1930 50.3030 N 0 0 0 0 0
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| 14 |
+
44.3460 22.5100 50.1950 C 0 0 0 0 0
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| 15 |
+
44.9170 23.3330 51.1690 C 0 0 0 0 0
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| 16 |
+
45.4390 22.7660 52.3180 C 0 0 0 0 0
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| 17 |
+
47.1026 19.5625 55.4519 H 0 0 0 0 0
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| 18 |
+
45.8398 16.3357 54.6383 H 0 0 0 0 0
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| 19 |
+
45.0052 16.9615 53.2124 H 0 0 0 0 0
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| 20 |
+
46.3242 21.1917 54.3799 H 0 0 0 0 0
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| 21 |
+
43.9331 22.9767 49.3007 H 0 0 0 0 0
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| 22 |
+
44.9509 24.4129 51.0248 H 0 0 0 0 0
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| 23 |
+
45.8850 23.3809 53.0997 H 0 0 0 0 0
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| 24 |
+
1 4 1 0 0 0
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| 25 |
+
1 3 2 0 0 0
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| 26 |
+
1 2 1 0 0 0
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| 27 |
+
2 8 4 0 0 0
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| 28 |
+
2 5 4 0 0 0
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| 29 |
+
5 6 4 0 0 0
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| 30 |
+
6 9 4 0 0 0
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| 31 |
+
6 7 4 0 0 0
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| 32 |
+
7 12 4 0 0 0
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| 33 |
+
7 8 4 0 0 0
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| 34 |
+
12 11 4 0 0 0
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| 35 |
+
11 10 4 0 0 0
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| 36 |
+
10 9 4 0 0 0
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| 37 |
+
3 13 1 0 0 0
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| 38 |
+
4 14 1 0 0 0
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| 39 |
+
4 15 1 0 0 0
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| 40 |
+
8 16 1 0 0 0
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| 41 |
+
10 17 1 0 0 0
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| 42 |
+
11 18 1 0 0 0
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| 43 |
+
12 19 1 0 0 0
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| 44 |
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M END
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$$$$
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1c5t/1c5t_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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1c5t/1c5t_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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1d8e/1d8e_ligand.mol2
ADDED
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@@ -0,0 +1,219 @@
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Tue Oct 16 15:17:21 2018
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| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1d8e_ligand
|
| 7 |
+
102 101 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 101.9500 9.4430 30.1090 N.4 1 THR 0.2398
|
| 14 |
+
2 CA 101.9350 10.9180 29.8870 C.3 1 THR 0.0910
|
| 15 |
+
3 C 101.3550 11.6070 31.1120 C.2 1 THR 0.2293
|
| 16 |
+
4 O 100.4600 11.0650 31.7720 O.2 1 THR -0.3906
|
| 17 |
+
5 CB 101.0760 11.3100 28.6590 C.3 1 THR 0.1120
|
| 18 |
+
6 OG1 100.3190 10.1720 28.2170 O.3 1 THR -0.3840
|
| 19 |
+
7 CG2 101.9620 11.8380 27.5250 C.3 1 THR -0.0314
|
| 20 |
+
8 N 101.8260 12.8240 31.3660 N.am 1 THR -0.2609
|
| 21 |
+
9 CA 101.3990 13.6090 32.5190 C.3 1 THR 0.1311
|
| 22 |
+
10 C 100.8570 14.9670 32.0930 C.2 1 THR 0.2039
|
| 23 |
+
11 O 100.8430 15.2810 30.9010 O.2 1 THR -0.3944
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| 24 |
+
12 CB 102.6010 13.8120 33.4460 C.3 1 THR -0.0122
|
| 25 |
+
13 CG 103.9050 14.1690 32.7100 C.3 1 THR -0.0440
|
| 26 |
+
14 CD 105.0590 14.5130 33.6690 C.3 1 THR -0.0124
|
| 27 |
+
15 CE 104.7920 15.8240 34.4400 C.3 1 THR -0.0354
|
| 28 |
+
16 NZ 105.9020 16.2430 35.3540 N.4 1 THR 0.2185
|
| 29 |
+
17 N 100.3580 15.7440 33.0540 N.am 1 THR -0.2629
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| 30 |
+
18 CA 99.8610 17.0900 32.7620 C.3 1 THR 0.1396
|
| 31 |
+
19 C 100.8070 18.1140 33.3840 C.2 1 THR 0.2047
|
| 32 |
+
20 O 100.6850 18.4420 34.5600 O.2 1 THR -0.3944
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| 33 |
+
21 CB 98.4650 17.3300 33.3180 C.3 1 THR 0.0311
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| 34 |
+
22 SG 98.1140 19.1060 33.2740 S.3 1 THR -0.1735
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| 35 |
+
23 N 101.6880 18.6840 32.5750 N.am 1 THR -0.2634
|
| 36 |
+
24 CA 102.6800 19.6300 33.0750 C.3 1 THR 0.1332
|
| 37 |
+
25 C 102.2120 20.9790 33.6250 C.2 1 THR 0.2042
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| 38 |
+
26 O 103.0460 21.8140 33.9910 O.2 1 THR -0.3944
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| 39 |
+
27 CB 103.7450 19.9170 32.0090 C.3 1 THR -0.0063
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| 40 |
+
28 CG1 104.3870 18.6110 31.5310 C.3 1 THR -0.0584
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| 41 |
+
29 CG2 103.1250 20.6970 30.8620 C.3 1 THR -0.0584
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| 42 |
+
30 N 100.9110 21.2180 33.7010 N.am 1 THR -0.2635
|
| 43 |
+
31 CA 100.5070 22.5180 34.2020 C.3 1 THR 0.1335
|
| 44 |
+
32 C 99.8360 22.5590 35.5680 C.2 1 THR 0.2036
|
| 45 |
+
33 O 99.3900 23.6140 36.0100 O.2 1 THR -0.3944
|
| 46 |
+
34 CB 99.7030 23.3000 33.1540 C.3 1 THR -0.0037
|
| 47 |
+
35 CG1 98.4000 22.5720 32.8190 C.3 1 THR -0.0491
|
| 48 |
+
36 CG2 100.5680 23.5080 31.9140 C.3 1 THR -0.0582
|
| 49 |
+
37 CD1 97.4300 23.3970 32.0000 C.3 1 THR -0.0648
|
| 50 |
+
38 N 99.8150 21.4270 36.2620 N.am 1 THR -0.2694
|
| 51 |
+
39 CA 99.2220 21.3640 37.5880 C.3 1 THR 0.0951
|
| 52 |
+
40 C 99.6110 20.0930 38.3130 C.2 1 THR 0.0601
|
| 53 |
+
41 O 100.6190 19.4750 37.9210 O.co2 1 THR -0.5666
|
| 54 |
+
42 CB 97.7050 21.4650 37.5160 C.3 1 THR -0.0089
|
| 55 |
+
43 CG 97.0300 20.3480 36.7630 C.3 1 THR -0.0030
|
| 56 |
+
44 SD 95.4610 19.9390 37.5480 S.3 1 THR -0.1639
|
| 57 |
+
45 CE 96.0420 18.4160 38.5020 C.3 1 THR -0.0181
|
| 58 |
+
46 OXT 98.9050 19.7320 39.2740 O.co2 1 THR -0.5666
|
| 59 |
+
47 H1 102.5177 9.2302 30.9143 H 1 THR 0.2016
|
| 60 |
+
48 H2 102.3334 8.9849 29.2971 H 1 THR 0.2016
|
| 61 |
+
49 H3 101.0091 9.1172 30.2657 H 1 THR 0.2016
|
| 62 |
+
50 H4 102.9673 11.2621 29.7262 H 1 THR 0.1125
|
| 63 |
+
51 H5 100.3773 12.1058 28.9565 H 1 THR 0.0674
|
| 64 |
+
52 H6 99.7935 10.4157 27.4641 H 1 THR 0.2102
|
| 65 |
+
53 H7 101.3330 12.1100 26.6646 H 1 THR 0.0258
|
| 66 |
+
54 H8 102.6768 11.0578 27.2245 H 1 THR 0.0258
|
| 67 |
+
55 H9 102.5120 12.7252 27.8721 H 1 THR 0.0258
|
| 68 |
+
56 H10 102.5005 13.2173 30.7412 H 1 THR 0.1884
|
| 69 |
+
57 H11 100.6101 13.0612 33.0553 H 1 THR 0.0800
|
| 70 |
+
58 H12 102.7650 12.8813 34.0088 H 1 THR 0.0312
|
| 71 |
+
59 H13 102.3645 14.6270 34.1459 H 1 THR 0.0312
|
| 72 |
+
60 H14 103.7160 15.0378 32.0624 H 1 THR 0.0269
|
| 73 |
+
61 H15 104.2061 13.3099 32.0925 H 1 THR 0.0269
|
| 74 |
+
62 H16 105.9851 14.6250 33.0861 H 1 THR 0.0317
|
| 75 |
+
63 H17 105.1778 13.6926 34.3920 H 1 THR 0.0317
|
| 76 |
+
64 H18 103.8824 15.6887 35.0435 H 1 THR 0.0813
|
| 77 |
+
65 H19 104.6292 16.6272 33.7063 H 1 THR 0.0813
|
| 78 |
+
66 H20 105.6501 17.1025 35.8165 H 1 THR 0.1994
|
| 79 |
+
67 H21 106.7437 16.3843 34.8177 H 1 THR 0.1994
|
| 80 |
+
68 H22 106.0593 15.5243 36.0430 H 1 THR 0.1994
|
| 81 |
+
69 H23 100.3223 15.4011 33.9927 H 1 THR 0.1884
|
| 82 |
+
70 H24 99.8364 17.2273 31.6709 H 1 THR 0.0808
|
| 83 |
+
71 H25 98.4137 16.9690 34.3558 H 1 THR 0.0422
|
| 84 |
+
72 H26 97.7261 16.7923 32.7058 H 1 THR 0.0422
|
| 85 |
+
73 H27 98.7937 19.5956 33.8347 H 1 THR 0.1019
|
| 86 |
+
74 H28 101.6727 18.4609 31.6003 H 1 THR 0.1883
|
| 87 |
+
75 H29 103.1754 19.1167 33.9123 H 1 THR 0.0802
|
| 88 |
+
76 H30 104.5322 20.5385 32.4608 H 1 THR 0.0343
|
| 89 |
+
77 H31 105.1473 18.8340 30.7680 H 1 THR 0.0234
|
| 90 |
+
78 H32 103.6137 17.9591 31.0985 H 1 THR 0.0234
|
| 91 |
+
79 H33 104.8611 18.1021 32.3832 H 1 THR 0.0234
|
| 92 |
+
80 H34 102.6771 21.6242 31.2490 H 1 THR 0.0234
|
| 93 |
+
81 H35 102.3463 20.0862 30.3819 H 1 THR 0.0234
|
| 94 |
+
82 H36 103.9027 20.9454 30.1248 H 1 THR 0.0234
|
| 95 |
+
83 H37 100.2373 20.5324 33.4251 H 1 THR 0.1883
|
| 96 |
+
84 H38 101.4477 23.0724 34.3349 H 1 THR 0.0803
|
| 97 |
+
85 H39 99.4476 24.2858 33.5699 H 1 THR 0.0345
|
| 98 |
+
86 H40 97.9070 22.2926 33.7618 H 1 THR 0.0267
|
| 99 |
+
87 H41 98.6472 21.6630 32.2510 H 1 THR 0.0267
|
| 100 |
+
88 H42 101.4927 24.0329 32.1958 H 1 THR 0.0235
|
| 101 |
+
89 H43 100.0148 24.1095 31.1777 H 1 THR 0.0235
|
| 102 |
+
90 H44 100.8201 22.5315 31.4747 H 1 THR 0.0235
|
| 103 |
+
91 H45 96.5232 22.8068 31.8017 H 1 THR 0.0230
|
| 104 |
+
92 H46 97.9011 23.6770 31.0462 H 1 THR 0.0230
|
| 105 |
+
93 H47 97.1609 24.3065 32.5570 H 1 THR 0.0230
|
| 106 |
+
94 H48 100.2151 20.6012 35.8646 H 1 THR 0.1875
|
| 107 |
+
95 H49 99.5983 22.2197 38.1678 H 1 THR 0.0726
|
| 108 |
+
96 H50 97.4487 22.4138 37.0220 H 1 THR 0.0313
|
| 109 |
+
97 H51 97.3136 21.4694 38.5440 H 1 THR 0.0313
|
| 110 |
+
98 H52 97.6809 19.4613 36.7653 H 1 THR 0.0378
|
| 111 |
+
99 H53 96.8469 20.6658 35.7260 H 1 THR 0.0378
|
| 112 |
+
100 H54 95.1996 17.9969 39.0718 H 1 THR 0.0340
|
| 113 |
+
101 H55 96.8469 18.7023 39.1949 H 1 THR 0.0340
|
| 114 |
+
102 H56 96.4178 17.6617 37.7950 H 1 THR 0.0340
|
| 115 |
+
@<TRIPOS>BOND
|
| 116 |
+
1 1 2 1
|
| 117 |
+
2 2 3 1
|
| 118 |
+
3 2 5 1
|
| 119 |
+
4 3 4 2
|
| 120 |
+
5 3 8 am
|
| 121 |
+
6 5 6 1
|
| 122 |
+
7 5 7 1
|
| 123 |
+
8 8 9 1
|
| 124 |
+
9 9 10 1
|
| 125 |
+
10 9 12 1
|
| 126 |
+
11 10 11 2
|
| 127 |
+
12 10 17 am
|
| 128 |
+
13 12 13 1
|
| 129 |
+
14 13 14 1
|
| 130 |
+
15 14 15 1
|
| 131 |
+
16 15 16 1
|
| 132 |
+
17 17 18 1
|
| 133 |
+
18 18 19 1
|
| 134 |
+
19 18 21 1
|
| 135 |
+
20 19 20 2
|
| 136 |
+
21 19 23 am
|
| 137 |
+
22 21 22 1
|
| 138 |
+
23 23 24 1
|
| 139 |
+
24 24 25 1
|
| 140 |
+
25 24 27 1
|
| 141 |
+
26 25 26 2
|
| 142 |
+
27 25 30 am
|
| 143 |
+
28 27 28 1
|
| 144 |
+
29 27 29 1
|
| 145 |
+
30 30 31 1
|
| 146 |
+
31 31 32 1
|
| 147 |
+
32 31 34 1
|
| 148 |
+
33 32 33 2
|
| 149 |
+
34 32 38 am
|
| 150 |
+
35 34 35 1
|
| 151 |
+
36 34 36 1
|
| 152 |
+
37 35 37 1
|
| 153 |
+
38 38 39 1
|
| 154 |
+
39 39 40 1
|
| 155 |
+
40 39 42 1
|
| 156 |
+
41 40 41 ar
|
| 157 |
+
42 40 46 ar
|
| 158 |
+
43 42 43 1
|
| 159 |
+
44 43 44 1
|
| 160 |
+
45 44 45 1
|
| 161 |
+
46 1 47 1
|
| 162 |
+
47 1 48 1
|
| 163 |
+
48 1 49 1
|
| 164 |
+
49 2 50 1
|
| 165 |
+
50 5 51 1
|
| 166 |
+
51 6 52 1
|
| 167 |
+
52 7 53 1
|
| 168 |
+
53 7 54 1
|
| 169 |
+
54 7 55 1
|
| 170 |
+
55 8 56 1
|
| 171 |
+
56 9 57 1
|
| 172 |
+
57 12 58 1
|
| 173 |
+
58 12 59 1
|
| 174 |
+
59 13 60 1
|
| 175 |
+
60 13 61 1
|
| 176 |
+
61 14 62 1
|
| 177 |
+
62 14 63 1
|
| 178 |
+
63 15 64 1
|
| 179 |
+
64 15 65 1
|
| 180 |
+
65 16 66 1
|
| 181 |
+
66 16 67 1
|
| 182 |
+
67 16 68 1
|
| 183 |
+
68 17 69 1
|
| 184 |
+
69 18 70 1
|
| 185 |
+
70 21 71 1
|
| 186 |
+
71 21 72 1
|
| 187 |
+
72 22 73 1
|
| 188 |
+
73 23 74 1
|
| 189 |
+
74 24 75 1
|
| 190 |
+
75 27 76 1
|
| 191 |
+
76 28 77 1
|
| 192 |
+
77 28 78 1
|
| 193 |
+
78 28 79 1
|
| 194 |
+
79 29 80 1
|
| 195 |
+
80 29 81 1
|
| 196 |
+
81 29 82 1
|
| 197 |
+
82 30 83 1
|
| 198 |
+
83 31 84 1
|
| 199 |
+
84 34 85 1
|
| 200 |
+
85 35 86 1
|
| 201 |
+
86 35 87 1
|
| 202 |
+
87 36 88 1
|
| 203 |
+
88 36 89 1
|
| 204 |
+
89 36 90 1
|
| 205 |
+
90 37 91 1
|
| 206 |
+
91 37 92 1
|
| 207 |
+
92 37 93 1
|
| 208 |
+
93 38 94 1
|
| 209 |
+
94 39 95 1
|
| 210 |
+
95 42 96 1
|
| 211 |
+
96 42 97 1
|
| 212 |
+
97 43 98 1
|
| 213 |
+
98 43 99 1
|
| 214 |
+
99 45 100 1
|
| 215 |
+
100 45 101 1
|
| 216 |
+
101 45 102 1
|
| 217 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 218 |
+
1 THR 1
|
| 219 |
+
|
1d8e/1d8e_ligand.sdf
ADDED
|
@@ -0,0 +1,211 @@
|
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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 |
+
1d8e_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
103102 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
101.9500 9.4430 30.1090 N 0 3 0 0 0
|
| 6 |
+
101.9350 10.9180 29.8870 C 0 0 0 0 0
|
| 7 |
+
101.3550 11.6070 31.1120 C 0 0 0 0 0
|
| 8 |
+
100.4600 11.0650 31.7720 O 0 0 0 0 0
|
| 9 |
+
101.0760 11.3100 28.6590 C 0 0 0 0 0
|
| 10 |
+
100.3190 10.1720 28.2170 O 0 0 0 0 0
|
| 11 |
+
101.9620 11.8380 27.5250 C 0 0 0 0 0
|
| 12 |
+
101.8260 12.8240 31.3660 N 0 0 0 0 0
|
| 13 |
+
101.3990 13.6090 32.5190 C 0 0 0 0 0
|
| 14 |
+
100.8570 14.9670 32.0930 C 0 0 0 0 0
|
| 15 |
+
100.8430 15.2810 30.9010 O 0 0 0 0 0
|
| 16 |
+
102.6010 13.8120 33.4460 C 0 0 0 0 0
|
| 17 |
+
103.9050 14.1690 32.7100 C 0 0 0 0 0
|
| 18 |
+
105.0590 14.5130 33.6690 C 0 0 0 0 0
|
| 19 |
+
104.7920 15.8240 34.4400 C 0 0 0 0 0
|
| 20 |
+
105.9020 16.2430 35.3540 N 0 3 0 0 0
|
| 21 |
+
100.3580 15.7440 33.0540 N 0 0 0 0 0
|
| 22 |
+
99.8610 17.0900 32.7620 C 0 0 0 0 0
|
| 23 |
+
100.8070 18.1140 33.3840 C 0 0 0 0 0
|
| 24 |
+
100.6850 18.4420 34.5600 O 0 0 0 0 0
|
| 25 |
+
98.4650 17.3300 33.3180 C 0 0 0 0 0
|
| 26 |
+
98.1140 19.1060 33.2740 S 0 0 0 0 0
|
| 27 |
+
101.6880 18.6840 32.5750 N 0 0 0 0 0
|
| 28 |
+
102.6800 19.6300 33.0750 C 0 0 0 0 0
|
| 29 |
+
102.2120 20.9790 33.6250 C 0 0 0 0 0
|
| 30 |
+
103.0460 21.8140 33.9910 O 0 0 0 0 0
|
| 31 |
+
103.7450 19.9170 32.0090 C 0 0 0 0 0
|
| 32 |
+
104.3870 18.6110 31.5310 C 0 0 0 0 0
|
| 33 |
+
103.1250 20.6970 30.8620 C 0 0 0 0 0
|
| 34 |
+
100.9110 21.2180 33.7010 N 0 0 0 0 0
|
| 35 |
+
100.5070 22.5180 34.2020 C 0 0 0 0 0
|
| 36 |
+
99.8360 22.5590 35.5680 C 0 0 0 0 0
|
| 37 |
+
99.3900 23.6140 36.0100 O 0 0 0 0 0
|
| 38 |
+
99.7030 23.3000 33.1540 C 0 0 0 0 0
|
| 39 |
+
98.4000 22.5720 32.8190 C 0 0 0 0 0
|
| 40 |
+
100.5680 23.5080 31.9140 C 0 0 0 0 0
|
| 41 |
+
97.4300 23.3970 32.0000 C 0 0 0 0 0
|
| 42 |
+
99.8150 21.4270 36.2620 N 0 0 0 0 0
|
| 43 |
+
99.2220 21.3640 37.5880 C 0 0 0 0 0
|
| 44 |
+
99.6110 20.0930 38.3130 C 0 0 0 0 0
|
| 45 |
+
100.6190 19.4750 37.9210 O 0 0 0 0 0
|
| 46 |
+
97.7050 21.4650 37.5160 C 0 0 0 0 0
|
| 47 |
+
97.0300 20.3480 36.7630 C 0 0 0 0 0
|
| 48 |
+
95.4610 19.9390 37.5480 S 0 0 0 0 0
|
| 49 |
+
96.0420 18.4160 38.5020 C 0 0 0 0 0
|
| 50 |
+
98.9050 19.7320 39.2740 O 0 0 0 0 0
|
| 51 |
+
102.5247 9.2289 30.9240 H 0 0 0 0 0
|
| 52 |
+
100.9974 9.1145 30.2674 H 0 0 0 0 0
|
| 53 |
+
102.3381 8.9806 29.2868 H 0 0 0 0 0
|
| 54 |
+
102.9633 11.2318 29.7074 H 0 0 0 0 0
|
| 55 |
+
100.3889 12.1052 28.9480 H 0 0 0 0 0
|
| 56 |
+
99.7705 9.8543 28.9380 H 0 0 0 0 0
|
| 57 |
+
102.6508 11.0546 27.2090 H 0 0 0 0 0
|
| 58 |
+
101.3353 12.1337 26.6836 H 0 0 0 0 0
|
| 59 |
+
102.5277 12.6999 27.8789 H 0 0 0 0 0
|
| 60 |
+
102.5140 13.2252 30.7287 H 0 0 0 0 0
|
| 61 |
+
100.6016 13.0719 33.0326 H 0 0 0 0 0
|
| 62 |
+
102.7709 12.8696 33.9667 H 0 0 0 0 0
|
| 63 |
+
102.3633 14.6461 34.1062 H 0 0 0 0 0
|
| 64 |
+
103.7103 15.0474 32.0947 H 0 0 0 0 0
|
| 65 |
+
104.2059 13.2998 32.1251 H 0 0 0 0 0
|
| 66 |
+
105.9674 14.6406 33.0803 H 0 0 0 0 0
|
| 67 |
+
105.1562 13.7036 34.3925 H 0 0 0 0 0
|
| 68 |
+
103.9128 15.6554 35.0618 H 0 0 0 0 0
|
| 69 |
+
104.6749 16.6131 33.6972 H 0 0 0 0 0
|
| 70 |
+
105.6460 17.1127 35.8214 H 0 0 0 0 0
|
| 71 |
+
106.0603 15.5150 36.0507 H 0 0 0 0 0
|
| 72 |
+
106.7531 16.3856 34.8102 H 0 0 0 0 0
|
| 73 |
+
100.3216 15.3942 34.0115 H 0 0 0 0 0
|
| 74 |
+
99.8145 17.1912 31.6777 H 0 0 0 0 0
|
| 75 |
+
98.4101 16.9687 34.3449 H 0 0 0 0 0
|
| 76 |
+
97.7312 16.7942 32.7158 H 0 0 0 0 0
|
| 77 |
+
96.8952 19.3276 33.7581 H 0 0 0 0 0
|
| 78 |
+
101.6724 18.4565 31.5808 H 0 0 0 0 0
|
| 79 |
+
103.0540 19.0906 33.9452 H 0 0 0 0 0
|
| 80 |
+
104.5379 20.5278 32.4407 H 0 0 0 0 0
|
| 81 |
+
104.8563 18.1077 32.3763 H 0 0 0 0 0
|
| 82 |
+
103.6198 17.9660 31.1027 H 0 0 0 0 0
|
| 83 |
+
105.1401 18.8333 30.7750 H 0 0 0 0 0
|
| 84 |
+
102.3191 20.1113 30.4197 H 0 0 0 0 0
|
| 85 |
+
102.7268 21.6392 31.2384 H 0 0 0 0 0
|
| 86 |
+
103.8859 20.8981 30.1079 H 0 0 0 0 0
|
| 87 |
+
100.2238 20.5187 33.4196 H 0 0 0 0 0
|
| 88 |
+
101.4588 23.0172 34.3836 H 0 0 0 0 0
|
| 89 |
+
99.4286 24.2758 33.5548 H 0 0 0 0 0
|
| 90 |
+
97.9085 22.3358 33.7628 H 0 0 0 0 0
|
| 91 |
+
98.6614 21.6955 32.2261 H 0 0 0 0 0
|
| 92 |
+
101.4614 24.0701 32.1859 H 0 0 0 0 0
|
| 93 |
+
100.8567 22.5388 31.5072 H 0 0 0 0 0
|
| 94 |
+
100.0015 24.0631 31.1663 H 0 0 0 0 0
|
| 95 |
+
97.1642 24.2979 32.5530 H 0 0 0 0 0
|
| 96 |
+
97.8980 23.6738 31.0553 H 0 0 0 0 0
|
| 97 |
+
96.5319 22.8111 31.8042 H 0 0 0 0 0
|
| 98 |
+
100.2231 20.5847 35.8566 H 0 0 0 0 0
|
| 99 |
+
99.6090 22.2151 38.1483 H 0 0 0 0 0
|
| 100 |
+
97.4751 22.3882 36.9841 H 0 0 0 0 0
|
| 101 |
+
97.3369 21.4222 38.5411 H 0 0 0 0 0
|
| 102 |
+
97.6749 19.4692 36.7695 H 0 0 0 0 0
|
| 103 |
+
96.8462 20.6662 35.7368 H 0 0 0 0 0
|
| 104 |
+
96.4141 17.6695 37.8004 H 0 0 0 0 0
|
| 105 |
+
96.8395 18.7010 39.1881 H 0 0 0 0 0
|
| 106 |
+
95.2065 18.0016 39.0661 H 0 0 0 0 0
|
| 107 |
+
98.1863 20.3570 39.3941 H 0 0 0 0 0
|
| 108 |
+
1 2 1 0 0 0
|
| 109 |
+
2 3 1 0 0 0
|
| 110 |
+
2 5 1 0 0 0
|
| 111 |
+
3 4 2 0 0 0
|
| 112 |
+
3 8 1 0 0 0
|
| 113 |
+
5 6 1 0 0 0
|
| 114 |
+
5 7 1 0 0 0
|
| 115 |
+
8 9 1 0 0 0
|
| 116 |
+
9 10 1 0 0 0
|
| 117 |
+
9 12 1 0 0 0
|
| 118 |
+
10 11 2 0 0 0
|
| 119 |
+
10 17 1 0 0 0
|
| 120 |
+
12 13 1 0 0 0
|
| 121 |
+
13 14 1 0 0 0
|
| 122 |
+
14 15 1 0 0 0
|
| 123 |
+
15 16 1 0 0 0
|
| 124 |
+
17 18 1 0 0 0
|
| 125 |
+
18 19 1 0 0 0
|
| 126 |
+
18 21 1 0 0 0
|
| 127 |
+
19 20 2 0 0 0
|
| 128 |
+
19 23 1 0 0 0
|
| 129 |
+
21 22 1 0 0 0
|
| 130 |
+
23 24 1 0 0 0
|
| 131 |
+
24 25 1 0 0 0
|
| 132 |
+
24 27 1 0 0 0
|
| 133 |
+
25 26 2 0 0 0
|
| 134 |
+
25 30 1 0 0 0
|
| 135 |
+
27 28 1 0 0 0
|
| 136 |
+
27 29 1 0 0 0
|
| 137 |
+
30 31 1 0 0 0
|
| 138 |
+
31 32 1 0 0 0
|
| 139 |
+
31 34 1 0 0 0
|
| 140 |
+
32 33 2 0 0 0
|
| 141 |
+
32 38 1 0 0 0
|
| 142 |
+
34 35 1 0 0 0
|
| 143 |
+
34 36 1 0 0 0
|
| 144 |
+
35 37 1 0 0 0
|
| 145 |
+
38 39 1 0 0 0
|
| 146 |
+
39 40 1 0 0 0
|
| 147 |
+
39 42 1 0 0 0
|
| 148 |
+
40 41 2 0 0 0
|
| 149 |
+
40 46 1 0 0 0
|
| 150 |
+
42 43 1 0 0 0
|
| 151 |
+
43 44 1 0 0 0
|
| 152 |
+
44 45 1 0 0 0
|
| 153 |
+
1 47 1 0 0 0
|
| 154 |
+
1 48 1 0 0 0
|
| 155 |
+
1 49 1 0 0 0
|
| 156 |
+
2 50 1 0 0 0
|
| 157 |
+
5 51 1 0 0 0
|
| 158 |
+
6 52 1 0 0 0
|
| 159 |
+
7 53 1 0 0 0
|
| 160 |
+
7 54 1 0 0 0
|
| 161 |
+
7 55 1 0 0 0
|
| 162 |
+
8 56 1 0 0 0
|
| 163 |
+
9 57 1 0 0 0
|
| 164 |
+
12 58 1 0 0 0
|
| 165 |
+
12 59 1 0 0 0
|
| 166 |
+
13 60 1 0 0 0
|
| 167 |
+
13 61 1 0 0 0
|
| 168 |
+
14 62 1 0 0 0
|
| 169 |
+
14 63 1 0 0 0
|
| 170 |
+
15 64 1 0 0 0
|
| 171 |
+
15 65 1 0 0 0
|
| 172 |
+
16 66 1 0 0 0
|
| 173 |
+
16 67 1 0 0 0
|
| 174 |
+
16 68 1 0 0 0
|
| 175 |
+
17 69 1 0 0 0
|
| 176 |
+
18 70 1 0 0 0
|
| 177 |
+
21 71 1 0 0 0
|
| 178 |
+
21 72 1 0 0 0
|
| 179 |
+
22 73 1 0 0 0
|
| 180 |
+
23 74 1 0 0 0
|
| 181 |
+
24 75 1 0 0 0
|
| 182 |
+
27 76 1 0 0 0
|
| 183 |
+
28 77 1 0 0 0
|
| 184 |
+
28 78 1 0 0 0
|
| 185 |
+
28 79 1 0 0 0
|
| 186 |
+
29 80 1 0 0 0
|
| 187 |
+
29 81 1 0 0 0
|
| 188 |
+
29 82 1 0 0 0
|
| 189 |
+
30 83 1 0 0 0
|
| 190 |
+
31 84 1 0 0 0
|
| 191 |
+
34 85 1 0 0 0
|
| 192 |
+
35 86 1 0 0 0
|
| 193 |
+
35 87 1 0 0 0
|
| 194 |
+
36 88 1 0 0 0
|
| 195 |
+
36 89 1 0 0 0
|
| 196 |
+
36 90 1 0 0 0
|
| 197 |
+
37 91 1 0 0 0
|
| 198 |
+
37 92 1 0 0 0
|
| 199 |
+
37 93 1 0 0 0
|
| 200 |
+
38 94 1 0 0 0
|
| 201 |
+
39 95 1 0 0 0
|
| 202 |
+
42 96 1 0 0 0
|
| 203 |
+
42 97 1 0 0 0
|
| 204 |
+
43 98 1 0 0 0
|
| 205 |
+
43 99 1 0 0 0
|
| 206 |
+
45100 1 0 0 0
|
| 207 |
+
45101 1 0 0 0
|
| 208 |
+
45102 1 0 0 0
|
| 209 |
+
46103 1 0 0 0
|
| 210 |
+
M END
|
| 211 |
+
$$$$
|
1d8e/1d8e_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1d8e/1d8e_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1g50/1g50_ligand.mol2
ADDED
|
@@ -0,0 +1,107 @@
|
|
|
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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 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1g50_ligand
|
| 7 |
+
44 47 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 104.0100 17.3780 24.9290 C.ar 1 EST -0.0749
|
| 14 |
+
2 C2 102.8460 17.9870 25.5110 C.ar 1 EST -0.0468
|
| 15 |
+
3 C3 101.5290 17.4880 25.1790 C.ar 1 EST 0.0739
|
| 16 |
+
4 O3 100.3780 18.0690 25.7290 O.3 1 EST -0.3393
|
| 17 |
+
5 C4 101.3860 16.3980 24.2750 C.ar 1 EST -0.0385
|
| 18 |
+
6 C5 102.5170 15.7810 23.6850 C.ar 1 EST -0.0491
|
| 19 |
+
7 C6 102.2810 14.6270 22.7180 C.3 1 EST -0.0236
|
| 20 |
+
8 C7 103.5620 13.9870 22.0720 C.3 1 EST -0.0396
|
| 21 |
+
9 C8 104.8120 14.0540 22.9540 C.3 1 EST -0.0259
|
| 22 |
+
10 C9 105.1190 15.5650 23.3380 C.3 1 EST -0.0116
|
| 23 |
+
11 C10 103.8780 16.2620 24.0080 C.ar 1 EST -0.0484
|
| 24 |
+
12 C11 106.4090 15.5880 24.2050 C.3 1 EST -0.0421
|
| 25 |
+
13 C12 107.6470 14.9140 23.5370 C.3 1 EST -0.0433
|
| 26 |
+
14 C13 107.3650 13.4590 23.1300 C.3 1 EST -0.0028
|
| 27 |
+
15 C14 106.0610 13.4280 22.2360 C.3 1 EST -0.0285
|
| 28 |
+
16 C15 106.0620 11.9820 21.7250 C.3 1 EST -0.0469
|
| 29 |
+
17 C16 107.5710 11.7490 21.3410 C.3 1 EST -0.0261
|
| 30 |
+
18 C17 108.3520 12.8450 22.1120 C.3 1 EST 0.0609
|
| 31 |
+
19 O17 109.5470 12.2750 22.6740 O.3 1 EST -0.3912
|
| 32 |
+
20 C18 107.3140 12.5550 24.4260 C.3 1 EST -0.0569
|
| 33 |
+
21 H1 104.9953 17.7544 25.1792 H 1 EST 0.0511
|
| 34 |
+
22 H2 102.9543 18.8188 26.1976 H 1 EST 0.0468
|
| 35 |
+
23 H3 100.4101 17.9977 26.6757 H 1 EST 0.2457
|
| 36 |
+
24 H4 100.3942 16.0333 24.0335 H 1 EST 0.0462
|
| 37 |
+
25 H5 101.6441 14.9986 21.9017 H 1 EST 0.0410
|
| 38 |
+
26 H6 101.7501 13.8343 23.2654 H 1 EST 0.0410
|
| 39 |
+
27 H7 103.7750 14.5164 21.1316 H 1 EST 0.0290
|
| 40 |
+
28 H8 103.3481 12.9296 21.8572 H 1 EST 0.0290
|
| 41 |
+
29 H9 104.6185 13.4855 23.8756 H 1 EST 0.0326
|
| 42 |
+
30 H10 105.3321 16.1164 22.4104 H 1 EST 0.0429
|
| 43 |
+
31 H11 106.1988 15.0628 25.1484 H 1 EST 0.0286
|
| 44 |
+
32 H12 106.6617 16.6372 24.4178 H 1 EST 0.0286
|
| 45 |
+
33 H13 108.4850 14.9267 24.2494 H 1 EST 0.0273
|
| 46 |
+
34 H14 107.9207 15.4867 22.6386 H 1 EST 0.0273
|
| 47 |
+
35 H15 106.2256 14.0705 21.3584 H 1 EST 0.0311
|
| 48 |
+
36 H16 105.4082 11.8714 20.8473 H 1 EST 0.0269
|
| 49 |
+
37 H17 105.7410 11.2835 22.5117 H 1 EST 0.0269
|
| 50 |
+
38 H18 107.7162 11.8607 20.2564 H 1 EST 0.0290
|
| 51 |
+
39 H19 107.8998 10.7470 21.6537 H 1 EST 0.0290
|
| 52 |
+
40 H20 108.6582 13.6361 21.4117 H 1 EST 0.0599
|
| 53 |
+
41 H21 110.0905 11.9296 21.9755 H 1 EST 0.2098
|
| 54 |
+
42 H22 106.6113 12.9923 25.1506 H 1 EST 0.0236
|
| 55 |
+
43 H23 108.3168 12.5005 24.8748 H 1 EST 0.0236
|
| 56 |
+
44 H24 106.9783 11.5433 24.1544 H 1 EST 0.0236
|
| 57 |
+
@<TRIPOS>BOND
|
| 58 |
+
1 1 2 ar
|
| 59 |
+
2 1 11 ar
|
| 60 |
+
3 2 3 ar
|
| 61 |
+
4 3 4 1
|
| 62 |
+
5 3 5 ar
|
| 63 |
+
6 5 6 ar
|
| 64 |
+
7 6 7 1
|
| 65 |
+
8 6 11 ar
|
| 66 |
+
9 7 8 1
|
| 67 |
+
10 8 9 1
|
| 68 |
+
11 9 10 1
|
| 69 |
+
12 9 15 1
|
| 70 |
+
13 10 11 1
|
| 71 |
+
14 10 12 1
|
| 72 |
+
15 12 13 1
|
| 73 |
+
16 13 14 1
|
| 74 |
+
17 14 15 1
|
| 75 |
+
18 14 18 1
|
| 76 |
+
19 14 20 1
|
| 77 |
+
20 15 16 1
|
| 78 |
+
21 16 17 1
|
| 79 |
+
22 17 18 1
|
| 80 |
+
23 18 19 1
|
| 81 |
+
24 1 21 1
|
| 82 |
+
25 2 22 1
|
| 83 |
+
26 4 23 1
|
| 84 |
+
27 5 24 1
|
| 85 |
+
28 7 25 1
|
| 86 |
+
29 7 26 1
|
| 87 |
+
30 8 27 1
|
| 88 |
+
31 8 28 1
|
| 89 |
+
32 9 29 1
|
| 90 |
+
33 10 30 1
|
| 91 |
+
34 12 31 1
|
| 92 |
+
35 12 32 1
|
| 93 |
+
36 13 33 1
|
| 94 |
+
37 13 34 1
|
| 95 |
+
38 15 35 1
|
| 96 |
+
39 16 36 1
|
| 97 |
+
40 16 37 1
|
| 98 |
+
41 17 38 1
|
| 99 |
+
42 17 39 1
|
| 100 |
+
43 18 40 1
|
| 101 |
+
44 19 41 1
|
| 102 |
+
45 20 42 1
|
| 103 |
+
46 20 43 1
|
| 104 |
+
47 20 44 1
|
| 105 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 106 |
+
1 EST 1
|
| 107 |
+
|
1g50/1g50_ligand.sdf
ADDED
|
@@ -0,0 +1,97 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1g50_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
44 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
104.0100 17.3780 24.9290 C 0 0 0 0 0
|
| 6 |
+
102.8460 17.9870 25.5110 C 0 0 0 0 0
|
| 7 |
+
101.5290 17.4880 25.1790 C 0 0 0 0 0
|
| 8 |
+
100.3780 18.0690 25.7290 O 0 0 0 0 0
|
| 9 |
+
101.3860 16.3980 24.2750 C 0 0 0 0 0
|
| 10 |
+
102.5170 15.7810 23.6850 C 0 0 0 0 0
|
| 11 |
+
102.2810 14.6270 22.7180 C 0 0 0 0 0
|
| 12 |
+
103.5620 13.9870 22.0720 C 0 0 0 0 0
|
| 13 |
+
104.8120 14.0540 22.9540 C 0 0 0 0 0
|
| 14 |
+
105.1190 15.5650 23.3380 C 0 0 0 0 0
|
| 15 |
+
103.8780 16.2620 24.0080 C 0 0 0 0 0
|
| 16 |
+
106.4090 15.5880 24.2050 C 0 0 0 0 0
|
| 17 |
+
107.6470 14.9140 23.5370 C 0 0 0 0 0
|
| 18 |
+
107.3650 13.4590 23.1300 C 0 0 0 0 0
|
| 19 |
+
106.0610 13.4280 22.2360 C 0 0 0 0 0
|
| 20 |
+
106.0620 11.9820 21.7250 C 0 0 0 0 0
|
| 21 |
+
107.5710 11.7490 21.3410 C 0 0 0 0 0
|
| 22 |
+
108.3520 12.8450 22.1120 C 0 0 0 0 0
|
| 23 |
+
109.5470 12.2750 22.6740 O 0 0 0 0 0
|
| 24 |
+
107.3140 12.5550 24.4260 C 0 0 0 0 0
|
| 25 |
+
105.0007 17.7565 25.1806 H 0 0 0 0 0
|
| 26 |
+
102.9549 18.8234 26.2014 H 0 0 0 0 0
|
| 27 |
+
99.6011 17.6119 25.3987 H 0 0 0 0 0
|
| 28 |
+
100.3887 16.0313 24.0322 H 0 0 0 0 0
|
| 29 |
+
101.6976 15.0365 21.8934 H 0 0 0 0 0
|
| 30 |
+
101.8068 13.8362 23.2992 H 0 0 0 0 0
|
| 31 |
+
103.7791 14.5499 21.1642 H 0 0 0 0 0
|
| 32 |
+
103.3440 12.9324 21.9038 H 0 0 0 0 0
|
| 33 |
+
104.6159 13.4743 23.8560 H 0 0 0 0 0
|
| 34 |
+
105.3026 16.1597 22.4431 H 0 0 0 0 0
|
| 35 |
+
106.1926 15.0284 25.1150 H 0 0 0 0 0
|
| 36 |
+
106.6649 16.6347 24.3697 H 0 0 0 0 0
|
| 37 |
+
108.4637 14.9125 24.2589 H 0 0 0 0 0
|
| 38 |
+
107.8954 15.4764 22.6369 H 0 0 0 0 0
|
| 39 |
+
106.0231 14.0879 21.3693 H 0 0 0 0 0
|
| 40 |
+
105.3822 11.8276 20.8871 H 0 0 0 0 0
|
| 41 |
+
105.6978 11.2700 22.4656 H 0 0 0 0 0
|
| 42 |
+
107.7306 11.8190 20.2650 H 0 0 0 0 0
|
| 43 |
+
107.9072 10.7475 21.6093 H 0 0 0 0 0
|
| 44 |
+
108.7099 13.6556 21.4773 H 0 0 0 0 0
|
| 45 |
+
110.0938 11.9212 21.9687 H 0 0 0 0 0
|
| 46 |
+
108.2713 12.6108 24.9442 H 0 0 0 0 0
|
| 47 |
+
106.5216 12.9107 25.0846 H 0 0 0 0 0
|
| 48 |
+
107.1141 11.5225 24.1396 H 0 0 0 0 0
|
| 49 |
+
1 2 4 0 0 0
|
| 50 |
+
1 11 4 0 0 0
|
| 51 |
+
2 3 4 0 0 0
|
| 52 |
+
3 4 1 0 0 0
|
| 53 |
+
3 5 4 0 0 0
|
| 54 |
+
5 6 4 0 0 0
|
| 55 |
+
6 7 1 0 0 0
|
| 56 |
+
6 11 4 0 0 0
|
| 57 |
+
7 8 1 0 0 0
|
| 58 |
+
8 9 1 0 0 0
|
| 59 |
+
9 10 1 0 0 0
|
| 60 |
+
9 15 1 0 0 0
|
| 61 |
+
10 11 1 0 0 0
|
| 62 |
+
10 12 1 0 0 0
|
| 63 |
+
12 13 1 0 0 0
|
| 64 |
+
13 14 1 0 0 0
|
| 65 |
+
14 15 1 0 0 0
|
| 66 |
+
14 18 1 0 0 0
|
| 67 |
+
14 20 1 0 0 0
|
| 68 |
+
15 16 1 0 0 0
|
| 69 |
+
16 17 1 0 0 0
|
| 70 |
+
17 18 1 0 0 0
|
| 71 |
+
18 19 1 0 0 0
|
| 72 |
+
1 21 1 0 0 0
|
| 73 |
+
2 22 1 0 0 0
|
| 74 |
+
4 23 1 0 0 0
|
| 75 |
+
5 24 1 0 0 0
|
| 76 |
+
7 25 1 0 0 0
|
| 77 |
+
7 26 1 0 0 0
|
| 78 |
+
8 27 1 0 0 0
|
| 79 |
+
8 28 1 0 0 0
|
| 80 |
+
9 29 1 0 0 0
|
| 81 |
+
10 30 1 0 0 0
|
| 82 |
+
12 31 1 0 0 0
|
| 83 |
+
12 32 1 0 0 0
|
| 84 |
+
13 33 1 0 0 0
|
| 85 |
+
13 34 1 0 0 0
|
| 86 |
+
15 35 1 0 0 0
|
| 87 |
+
16 36 1 0 0 0
|
| 88 |
+
16 37 1 0 0 0
|
| 89 |
+
17 38 1 0 0 0
|
| 90 |
+
17 39 1 0 0 0
|
| 91 |
+
18 40 1 0 0 0
|
| 92 |
+
19 41 1 0 0 0
|
| 93 |
+
20 42 1 0 0 0
|
| 94 |
+
20 43 1 0 0 0
|
| 95 |
+
20 44 1 0 0 0
|
| 96 |
+
M END
|
| 97 |
+
$$$$
|
1g50/1g50_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1g50/1g50_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ii5/1ii5_ligand.mol2
ADDED
|
@@ -0,0 +1,51 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ii5_ligand
|
| 7 |
+
18 17 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 88.2610 -7.6600 -9.9900 N.4 1 GLU 0.2328
|
| 14 |
+
2 CA 87.7440 -7.2760 -11.3340 C.3 1 GLU 0.0298
|
| 15 |
+
3 C 88.4740 -6.0300 -11.8110 C.2 1 GLU 0.0845
|
| 16 |
+
4 O 88.9690 -5.2920 -10.9430 O.co2 1 GLU -0.5643
|
| 17 |
+
5 CB 86.2340 -7.0120 -11.2670 C.3 1 GLU 0.0139
|
| 18 |
+
6 CG 85.4370 -8.1940 -10.7460 C.3 1 GLU 0.0069
|
| 19 |
+
7 CD 83.9370 -7.9440 -10.7070 C.2 1 GLU 0.0351
|
| 20 |
+
8 OE1 83.4250 -7.1400 -11.5200 O.co2 1 GLU -0.5690
|
| 21 |
+
9 OE2 83.2600 -8.5670 -9.8620 O.co2 1 GLU -0.5690
|
| 22 |
+
10 OXT 88.5430 -5.8010 -13.0330 O.co2 1 GLU -0.5643
|
| 23 |
+
11 H1 87.7805 -8.4858 -9.6686 H 1 GLU 0.2010
|
| 24 |
+
12 H2 88.1029 -6.9052 -9.3409 H 1 GLU 0.2010
|
| 25 |
+
13 H3 89.2492 -7.8489 -10.0515 H 1 GLU 0.2010
|
| 26 |
+
14 H4 87.9318 -8.0974 -12.0411 H 1 GLU 0.1025
|
| 27 |
+
15 H5 85.8772 -6.7701 -12.2790 H 1 GLU 0.0356
|
| 28 |
+
16 H6 86.0595 -6.1536 -10.6017 H 1 GLU 0.0356
|
| 29 |
+
17 H7 85.7787 -8.4218 -9.7255 H 1 GLU 0.0433
|
| 30 |
+
18 H8 85.6291 -9.0584 -11.3986 H 1 GLU 0.0433
|
| 31 |
+
@<TRIPOS>BOND
|
| 32 |
+
1 2 1 1
|
| 33 |
+
2 2 5 1
|
| 34 |
+
3 2 3 1
|
| 35 |
+
4 3 4 ar
|
| 36 |
+
5 3 10 ar
|
| 37 |
+
6 5 6 1
|
| 38 |
+
7 6 7 1
|
| 39 |
+
8 7 9 ar
|
| 40 |
+
9 7 8 ar
|
| 41 |
+
10 1 11 1
|
| 42 |
+
11 1 12 1
|
| 43 |
+
12 1 13 1
|
| 44 |
+
13 2 14 1
|
| 45 |
+
14 5 15 1
|
| 46 |
+
15 5 16 1
|
| 47 |
+
16 6 17 1
|
| 48 |
+
17 6 18 1
|
| 49 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 50 |
+
1 GLU 1
|
| 51 |
+
|
1ii5/1ii5_ligand.sdf
ADDED
|
@@ -0,0 +1,45 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ii5_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
20 19 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
88.2610 -7.6600 -9.9900 N 0 3 0 0 0
|
| 6 |
+
87.7440 -7.2760 -11.3340 C 0 0 0 0 0
|
| 7 |
+
88.4740 -6.0300 -11.8110 C 0 0 0 0 0
|
| 8 |
+
88.9690 -5.2920 -10.9430 O 0 0 0 0 0
|
| 9 |
+
86.2340 -7.0120 -11.2670 C 0 0 0 0 0
|
| 10 |
+
85.4370 -8.1940 -10.7460 C 0 0 0 0 0
|
| 11 |
+
83.9370 -7.9440 -10.7070 C 0 0 0 0 0
|
| 12 |
+
83.4250 -7.1400 -11.5200 O 0 0 0 0 0
|
| 13 |
+
83.2600 -8.5670 -9.8620 O 0 0 0 0 0
|
| 14 |
+
88.5430 -5.8010 -13.0330 O 0 0 0 0 0
|
| 15 |
+
87.7741 -8.4956 -9.6658 H 0 0 0 0 0
|
| 16 |
+
89.2610 -7.8508 -10.0535 H 0 0 0 0 0
|
| 17 |
+
88.1005 -6.8955 -9.3341 H 0 0 0 0 0
|
| 18 |
+
87.9187 -8.0913 -12.0361 H 0 0 0 0 0
|
| 19 |
+
85.8914 -6.8065 -12.2812 H 0 0 0 0 0
|
| 20 |
+
86.0763 -6.1811 -10.5794 H 0 0 0 0 0
|
| 21 |
+
85.7641 -8.3850 -9.7239 H 0 0 0 0 0
|
| 22 |
+
85.6123 -9.0310 -11.4219 H 0 0 0 0 0
|
| 23 |
+
84.1125 -6.7703 -12.0787 H 0 0 0 0 0
|
| 24 |
+
88.0937 -6.4997 -13.5142 H 0 0 0 0 0
|
| 25 |
+
2 1 1 0 0 0
|
| 26 |
+
2 5 1 0 0 0
|
| 27 |
+
2 3 1 0 0 0
|
| 28 |
+
3 4 2 0 0 0
|
| 29 |
+
3 10 1 0 0 0
|
| 30 |
+
5 6 1 0 0 0
|
| 31 |
+
6 7 1 0 0 0
|
| 32 |
+
7 9 2 0 0 0
|
| 33 |
+
7 8 1 0 0 0
|
| 34 |
+
1 11 1 0 0 0
|
| 35 |
+
1 12 1 0 0 0
|
| 36 |
+
1 13 1 0 0 0
|
| 37 |
+
2 14 1 0 0 0
|
| 38 |
+
5 15 1 0 0 0
|
| 39 |
+
5 16 1 0 0 0
|
| 40 |
+
6 17 1 0 0 0
|
| 41 |
+
6 18 1 0 0 0
|
| 42 |
+
8 19 1 0 0 0
|
| 43 |
+
10 20 1 0 0 0
|
| 44 |
+
M END
|
| 45 |
+
$$$$
|
1ii5/1ii5_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ii5/1ii5_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jje/1jje_ligand.mol2
ADDED
|
@@ -0,0 +1,100 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1jje_ligand
|
| 7 |
+
41 43 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 H1 56.3361 25.0168 32.8373 H 1 BYS 0.0511
|
| 14 |
+
2 H2 57.6339 22.9473 32.9256 H 1 BYS 0.0448
|
| 15 |
+
3 H3 59.1748 23.8585 32.7775 H 1 BYS 0.0448
|
| 16 |
+
4 H4 60.0305 24.3824 30.6363 H 1 BYS 0.0557
|
| 17 |
+
5 H5 59.8540 24.3730 28.1655 H 1 BYS 0.0599
|
| 18 |
+
6 H6 57.7404 23.5905 27.0786 H 1 BYS 0.0559
|
| 19 |
+
7 H7 55.7651 23.1015 28.4882 H 1 BYS 0.0599
|
| 20 |
+
8 H8 55.9727 23.0578 30.9594 H 1 BYS 0.0557
|
| 21 |
+
9 C1 57.4160 25.1030 33.0280 C.3 1 BYS 0.0372
|
| 22 |
+
10 C2 57.9150 26.3470 32.3210 C.2 1 BYS 0.0419
|
| 23 |
+
11 O3 57.0850 27.1160 31.7890 O.co2 1 BYS -0.5684
|
| 24 |
+
12 O4 59.1230 26.6600 32.2440 O.co2 1 BYS -0.5684
|
| 25 |
+
13 C5 58.1130 23.8370 32.4910 C.3 1 BYS -0.0028
|
| 26 |
+
14 C6 58.0040 23.7750 30.9750 C.ar 1 BYS -0.0410
|
| 27 |
+
15 C7 59.0930 24.1020 30.1700 C.ar 1 BYS -0.0602
|
| 28 |
+
16 C8 59.0050 24.0770 28.7710 C.ar 1 BYS -0.0686
|
| 29 |
+
17 C9 57.8070 23.6650 28.1580 C.ar 1 BYS -0.0687
|
| 30 |
+
18 C10 56.7110 23.3550 28.9530 C.ar 1 BYS -0.0686
|
| 31 |
+
19 C11 56.8170 23.3670 30.3540 C.ar 1 BYS -0.0602
|
| 32 |
+
20 C12 57.6370 25.1710 34.5470 C.3 1 BYS 0.0358
|
| 33 |
+
21 C13 57.5140 26.5790 35.0580 C.2 1 BYS 0.0417
|
| 34 |
+
22 O14 56.6730 27.3870 34.6000 O.co2 1 BYS -0.5684
|
| 35 |
+
23 O15 58.2960 26.9840 35.9560 O.co2 1 BYS -0.5684
|
| 36 |
+
24 C16 56.6260 24.2210 35.2430 C.3 1 BYS -0.0103
|
| 37 |
+
25 C17 57.0770 24.1100 36.6850 C.ar 1 BYS -0.0606
|
| 38 |
+
26 C18 56.4830 24.8980 37.7000 C.ar 1 BYS -0.0396
|
| 39 |
+
27 C19 56.9680 24.6860 38.9890 C.ar 1 BYS 0.1170
|
| 40 |
+
28 O20 56.6450 25.3320 40.1140 O.3 1 BYS -0.2927
|
| 41 |
+
29 C21 57.4370 24.7990 41.1870 C.3 1 BYS 0.1854
|
| 42 |
+
30 O22 58.2800 23.8030 40.5730 O.3 1 BYS -0.2956
|
| 43 |
+
31 C23 57.9960 23.7970 39.2640 C.ar 1 BYS 0.1160
|
| 44 |
+
32 C24 58.6040 23.0440 38.2630 C.ar 1 BYS -0.0478
|
| 45 |
+
33 C25 58.0950 23.2020 36.9550 C.ar 1 BYS -0.0800
|
| 46 |
+
34 H9 58.6553 24.8182 34.7675 H 1 BYS 0.0508
|
| 47 |
+
35 H10 56.6385 23.2318 34.7621 H 1 BYS 0.0425
|
| 48 |
+
36 H11 55.6105 24.6408 35.1920 H 1 BYS 0.0425
|
| 49 |
+
37 H12 55.7019 25.6192 37.4883 H 1 BYS 0.0450
|
| 50 |
+
38 H13 56.7927 24.3411 41.9520 H 1 BYS 0.0970
|
| 51 |
+
39 H14 58.0468 25.5906 41.6470 H 1 BYS 0.0970
|
| 52 |
+
40 H15 59.4262 22.3707 38.4767 H 1 BYS 0.0493
|
| 53 |
+
41 H16 58.5048 22.6054 36.1480 H 1 BYS 0.0436
|
| 54 |
+
@<TRIPOS>BOND
|
| 55 |
+
1 9 1 1
|
| 56 |
+
2 13 2 1
|
| 57 |
+
3 13 3 1
|
| 58 |
+
4 15 4 1
|
| 59 |
+
5 16 5 1
|
| 60 |
+
6 17 6 1
|
| 61 |
+
7 9 20 1
|
| 62 |
+
8 13 9 1
|
| 63 |
+
9 9 10 1
|
| 64 |
+
10 10 12 ar
|
| 65 |
+
11 10 11 ar
|
| 66 |
+
12 14 13 1
|
| 67 |
+
13 14 19 ar
|
| 68 |
+
14 15 14 ar
|
| 69 |
+
15 16 15 ar
|
| 70 |
+
16 16 17 ar
|
| 71 |
+
17 17 18 ar
|
| 72 |
+
18 18 19 ar
|
| 73 |
+
19 20 24 1
|
| 74 |
+
20 20 21 1
|
| 75 |
+
21 21 23 ar
|
| 76 |
+
22 21 22 ar
|
| 77 |
+
23 24 25 1
|
| 78 |
+
24 25 33 ar
|
| 79 |
+
25 25 26 ar
|
| 80 |
+
26 26 27 ar
|
| 81 |
+
27 27 31 ar
|
| 82 |
+
28 27 28 1
|
| 83 |
+
29 28 29 1
|
| 84 |
+
30 29 30 1
|
| 85 |
+
31 30 31 1
|
| 86 |
+
32 31 32 ar
|
| 87 |
+
33 32 33 ar
|
| 88 |
+
34 18 7 1
|
| 89 |
+
35 19 8 1
|
| 90 |
+
36 20 34 1
|
| 91 |
+
37 24 35 1
|
| 92 |
+
38 24 36 1
|
| 93 |
+
39 26 37 1
|
| 94 |
+
40 29 38 1
|
| 95 |
+
41 29 39 1
|
| 96 |
+
42 32 40 1
|
| 97 |
+
43 33 41 1
|
| 98 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 99 |
+
1 BYS 1
|
| 100 |
+
|
1jje/1jje_ligand.sdf
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1jje_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
43 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
57.4160 25.1030 33.0280 C 0 0 0 0 0
|
| 6 |
+
57.9150 26.3470 32.3210 C 0 0 0 0 0
|
| 7 |
+
57.0850 27.1160 31.7890 O 0 0 0 0 0
|
| 8 |
+
59.1230 26.6600 32.2440 O 0 0 0 0 0
|
| 9 |
+
58.1130 23.8370 32.4910 C 0 0 0 0 0
|
| 10 |
+
58.0040 23.7750 30.9750 C 0 0 0 0 0
|
| 11 |
+
59.0930 24.1020 30.1700 C 0 0 0 0 0
|
| 12 |
+
59.0050 24.0770 28.7710 C 0 0 0 0 0
|
| 13 |
+
57.8070 23.6650 28.1580 C 0 0 0 0 0
|
| 14 |
+
56.7110 23.3550 28.9530 C 0 0 0 0 0
|
| 15 |
+
56.8170 23.3670 30.3540 C 0 0 0 0 0
|
| 16 |
+
57.6370 25.1710 34.5470 C 0 0 0 0 0
|
| 17 |
+
57.5140 26.5790 35.0580 C 0 0 0 0 0
|
| 18 |
+
56.6730 27.3870 34.6000 O 0 0 0 0 0
|
| 19 |
+
58.2960 26.9840 35.9560 O 0 0 0 0 0
|
| 20 |
+
56.6260 24.2210 35.2430 C 0 0 0 0 0
|
| 21 |
+
57.0770 24.1100 36.6850 C 0 0 0 0 0
|
| 22 |
+
56.4830 24.8980 37.7000 C 0 0 0 0 0
|
| 23 |
+
56.9680 24.6860 38.9890 C 0 0 0 0 0
|
| 24 |
+
56.6450 25.3320 40.1140 O 0 0 0 0 0
|
| 25 |
+
57.4370 24.7990 41.1870 C 0 0 0 0 0
|
| 26 |
+
58.2800 23.8030 40.5730 O 0 0 0 0 0
|
| 27 |
+
57.9960 23.7970 39.2640 C 0 0 0 0 0
|
| 28 |
+
58.6040 23.0440 38.2630 C 0 0 0 0 0
|
| 29 |
+
58.0950 23.2020 36.9550 C 0 0 0 0 0
|
| 30 |
+
56.3459 25.0521 32.8270 H 0 0 0 0 0
|
| 31 |
+
56.1998 26.7672 31.9164 H 0 0 0 0 0
|
| 32 |
+
57.6307 22.9577 32.9181 H 0 0 0 0 0
|
| 33 |
+
59.1662 23.8656 32.7706 H 0 0 0 0 0
|
| 34 |
+
60.0357 24.3839 30.6389 H 0 0 0 0 0
|
| 35 |
+
59.8587 24.3747 28.1622 H 0 0 0 0 0
|
| 36 |
+
57.7400 23.5901 27.0726 H 0 0 0 0 0
|
| 37 |
+
55.7598 23.1001 28.4857 H 0 0 0 0 0
|
| 38 |
+
55.9680 23.0561 30.9628 H 0 0 0 0 0
|
| 39 |
+
58.6515 24.8465 34.7786 H 0 0 0 0 0
|
| 40 |
+
58.8828 26.2693 36.2139 H 0 0 0 0 0
|
| 41 |
+
56.6073 23.2440 34.7601 H 0 0 0 0 0
|
| 42 |
+
55.6102 24.6107 35.1772 H 0 0 0 0 0
|
| 43 |
+
55.6976 25.6232 37.4871 H 0 0 0 0 0
|
| 44 |
+
56.8148 24.3712 41.9731 H 0 0 0 0 0
|
| 45 |
+
58.0231 25.5751 41.6793 H 0 0 0 0 0
|
| 46 |
+
59.4308 22.3670 38.4779 H 0 0 0 0 0
|
| 47 |
+
58.5071 22.6021 36.1436 H 0 0 0 0 0
|
| 48 |
+
1 12 1 0 0 0
|
| 49 |
+
5 1 1 0 0 0
|
| 50 |
+
1 2 1 0 0 0
|
| 51 |
+
2 4 2 0 0 0
|
| 52 |
+
2 3 1 0 0 0
|
| 53 |
+
6 5 1 0 0 0
|
| 54 |
+
6 11 4 0 0 0
|
| 55 |
+
7 6 4 0 0 0
|
| 56 |
+
8 7 4 0 0 0
|
| 57 |
+
8 9 4 0 0 0
|
| 58 |
+
9 10 4 0 0 0
|
| 59 |
+
10 11 4 0 0 0
|
| 60 |
+
12 16 1 0 0 0
|
| 61 |
+
12 13 1 0 0 0
|
| 62 |
+
13 15 1 0 0 0
|
| 63 |
+
13 14 2 0 0 0
|
| 64 |
+
16 17 1 0 0 0
|
| 65 |
+
17 25 4 0 0 0
|
| 66 |
+
17 18 4 0 0 0
|
| 67 |
+
18 19 4 0 0 0
|
| 68 |
+
19 23 4 0 0 0
|
| 69 |
+
19 20 1 0 0 0
|
| 70 |
+
20 21 1 0 0 0
|
| 71 |
+
21 22 1 0 0 0
|
| 72 |
+
22 23 1 0 0 0
|
| 73 |
+
23 24 4 0 0 0
|
| 74 |
+
24 25 4 0 0 0
|
| 75 |
+
1 26 1 0 0 0
|
| 76 |
+
3 27 1 0 0 0
|
| 77 |
+
5 28 1 0 0 0
|
| 78 |
+
5 29 1 0 0 0
|
| 79 |
+
7 30 1 0 0 0
|
| 80 |
+
8 31 1 0 0 0
|
| 81 |
+
9 32 1 0 0 0
|
| 82 |
+
10 33 1 0 0 0
|
| 83 |
+
11 34 1 0 0 0
|
| 84 |
+
12 35 1 0 0 0
|
| 85 |
+
15 36 1 0 0 0
|
| 86 |
+
16 37 1 0 0 0
|
| 87 |
+
16 38 1 0 0 0
|
| 88 |
+
18 39 1 0 0 0
|
| 89 |
+
21 40 1 0 0 0
|
| 90 |
+
21 41 1 0 0 0
|
| 91 |
+
24 42 1 0 0 0
|
| 92 |
+
25 43 1 0 0 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
|
1jje/1jje_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jje/1jje_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1lt6/1lt6_ligand.mol2
ADDED
|
@@ -0,0 +1,89 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1lt6_ligand
|
| 7 |
+
36 37 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 11.1940 23.2410 -4.1540 C.3 1 GAA 0.2096
|
| 14 |
+
2 C2 10.0240 24.0030 -3.4650 C.3 1 GAA 0.1385
|
| 15 |
+
3 C3 10.0330 23.8170 -1.9450 C.3 1 GAA 0.1145
|
| 16 |
+
4 C4 10.1110 22.3190 -1.5860 C.3 1 GAA 0.1119
|
| 17 |
+
5 C5 11.3440 21.7020 -2.2930 C.3 1 GAA 0.1134
|
| 18 |
+
6 C6 11.4570 20.2600 -1.9690 C.3 1 GAA 0.0730
|
| 19 |
+
7 C7 13.5350 23.5560 -4.4850 C.ar 1 GAA 0.1022
|
| 20 |
+
8 C8 14.2390 22.5180 -3.9040 C.ar 1 GAA 0.0095
|
| 21 |
+
9 C9 15.4070 22.0830 -4.5400 C.ar 1 GAA 0.1910
|
| 22 |
+
10 C10 15.7980 22.7370 -5.7470 C.ar 1 GAA -0.0300
|
| 23 |
+
11 C11 15.0490 23.7920 -6.2940 C.ar 1 GAA -0.0624
|
| 24 |
+
12 C12 13.8850 24.2080 -5.6490 C.ar 1 GAA -0.0276
|
| 25 |
+
13 N1 16.1910 20.9800 -3.9890 N.2 1 GAA 0.3122
|
| 26 |
+
14 O1 12.3550 23.9760 -3.8220 O.3 1 GAA -0.2838
|
| 27 |
+
15 O2 10.0340 25.4040 -3.6830 O.3 1 GAA -0.3837
|
| 28 |
+
16 O3 8.8350 24.3640 -1.5150 O.3 1 GAA -0.3864
|
| 29 |
+
17 O4 8.9200 21.6210 -1.9280 O.3 1 GAA -0.3865
|
| 30 |
+
18 O5 11.2540 21.8450 -3.7610 O.3 1 GAA -0.3369
|
| 31 |
+
19 O6 12.6120 19.7720 -2.6080 O.3 1 GAA -0.3924
|
| 32 |
+
20 O7 17.2260 20.5600 -4.5470 O.2 1 GAA 0.1781
|
| 33 |
+
21 O8 15.8550 20.4080 -2.9320 O.2 1 GAA 0.1781
|
| 34 |
+
22 H1 11.0524 23.2713 -5.2444 H 1 GAA 0.0993
|
| 35 |
+
23 H2 9.0859 23.5943 -3.8685 H 1 GAA 0.0675
|
| 36 |
+
24 H3 10.8847 24.3472 -1.4938 H 1 GAA 0.0648
|
| 37 |
+
25 H4 10.2519 22.2314 -0.4986 H 1 GAA 0.0647
|
| 38 |
+
26 H5 12.2461 22.2224 -1.9391 H 1 GAA 0.0647
|
| 39 |
+
27 H6 10.5699 19.7222 -2.3348 H 1 GAA 0.0584
|
| 40 |
+
28 H7 11.5446 20.1253 -0.8808 H 1 GAA 0.0584
|
| 41 |
+
29 H8 13.8972 22.0557 -2.9850 H 1 GAA 0.0614
|
| 42 |
+
30 H9 16.6979 22.4105 -6.2556 H 1 GAA 0.0598
|
| 43 |
+
31 H10 15.3725 24.2774 -7.2077 H 1 GAA 0.0604
|
| 44 |
+
32 H11 13.2782 25.0132 -6.0472 H 1 GAA 0.0586
|
| 45 |
+
33 H12 10.8429 25.7702 -3.3452 H 1 GAA 0.2101
|
| 46 |
+
34 H13 8.8020 25.2818 -1.7579 H 1 GAA 0.2100
|
| 47 |
+
35 H14 8.1864 21.9995 -1.4579 H 1 GAA 0.2100
|
| 48 |
+
36 H15 12.5300 19.8965 -3.5462 H 1 GAA 0.2095
|
| 49 |
+
@<TRIPOS>BOND
|
| 50 |
+
1 1 18 1
|
| 51 |
+
2 1 14 1
|
| 52 |
+
3 1 2 1
|
| 53 |
+
4 2 15 1
|
| 54 |
+
5 2 3 1
|
| 55 |
+
6 3 16 1
|
| 56 |
+
7 3 4 1
|
| 57 |
+
8 4 17 1
|
| 58 |
+
9 4 5 1
|
| 59 |
+
10 5 18 1
|
| 60 |
+
11 5 6 1
|
| 61 |
+
12 6 19 1
|
| 62 |
+
13 14 7 1
|
| 63 |
+
14 7 12 ar
|
| 64 |
+
15 7 8 ar
|
| 65 |
+
16 8 9 ar
|
| 66 |
+
17 9 13 1
|
| 67 |
+
18 9 10 ar
|
| 68 |
+
19 10 11 ar
|
| 69 |
+
20 11 12 ar
|
| 70 |
+
21 13 21 2
|
| 71 |
+
22 13 20 2
|
| 72 |
+
23 1 22 1
|
| 73 |
+
24 2 23 1
|
| 74 |
+
25 3 24 1
|
| 75 |
+
26 4 25 1
|
| 76 |
+
27 5 26 1
|
| 77 |
+
28 6 27 1
|
| 78 |
+
29 6 28 1
|
| 79 |
+
30 8 29 1
|
| 80 |
+
31 10 30 1
|
| 81 |
+
32 11 31 1
|
| 82 |
+
33 12 32 1
|
| 83 |
+
34 15 33 1
|
| 84 |
+
35 16 34 1
|
| 85 |
+
36 17 35 1
|
| 86 |
+
37 19 36 1
|
| 87 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 88 |
+
1 GAA 1
|
| 89 |
+
|
1lt6/1lt6_ligand.sdf
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1lt6_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
36 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
11.1940 23.2410 -4.1540 C 0 0 0 0 0
|
| 6 |
+
10.0240 24.0030 -3.4650 C 0 0 0 0 0
|
| 7 |
+
10.0330 23.8170 -1.9450 C 0 0 0 0 0
|
| 8 |
+
10.1110 22.3190 -1.5860 C 0 0 0 0 0
|
| 9 |
+
11.3440 21.7020 -2.2930 C 0 0 0 0 0
|
| 10 |
+
11.4570 20.2600 -1.9690 C 0 0 0 0 0
|
| 11 |
+
13.5350 23.5560 -4.4850 C 0 0 0 0 0
|
| 12 |
+
14.2390 22.5180 -3.9040 C 0 0 0 0 0
|
| 13 |
+
15.4070 22.0830 -4.5400 C 0 0 0 0 0
|
| 14 |
+
15.7980 22.7370 -5.7470 C 0 0 0 0 0
|
| 15 |
+
15.0490 23.7920 -6.2940 C 0 0 0 0 0
|
| 16 |
+
13.8850 24.2080 -5.6490 C 0 0 0 0 0
|
| 17 |
+
16.1910 20.9800 -3.9890 N 0 0 0 0 0
|
| 18 |
+
12.3550 23.9760 -3.8220 O 0 0 0 0 0
|
| 19 |
+
10.0340 25.4040 -3.6830 O 0 0 0 0 0
|
| 20 |
+
8.8350 24.3640 -1.5150 O 0 0 0 0 0
|
| 21 |
+
8.9200 21.6210 -1.9280 O 0 0 0 0 0
|
| 22 |
+
11.2540 21.8450 -3.7610 O 0 0 0 0 0
|
| 23 |
+
12.6120 19.7720 -2.6080 O 0 0 0 0 0
|
| 24 |
+
17.2260 20.5600 -4.5470 O 0 0 0 0 0
|
| 25 |
+
15.8550 20.4080 -2.9320 O 0 0 0 0 0
|
| 26 |
+
11.0672 23.1867 -5.2352 H 0 0 0 0 0
|
| 27 |
+
9.1377 23.5656 -3.9245 H 0 0 0 0 0
|
| 28 |
+
10.8925 24.2938 -1.4739 H 0 0 0 0 0
|
| 29 |
+
10.2182 22.2234 -0.5055 H 0 0 0 0 0
|
| 30 |
+
12.2219 22.2395 -1.9346 H 0 0 0 0 0
|
| 31 |
+
10.5743 19.7215 -2.3139 H 0 0 0 0 0
|
| 32 |
+
11.5282 20.1160 -0.8909 H 0 0 0 0 0
|
| 33 |
+
13.8953 22.0532 -2.9799 H 0 0 0 0 0
|
| 34 |
+
16.7028 22.4087 -6.2584 H 0 0 0 0 0
|
| 35 |
+
15.3743 24.2801 -7.2127 H 0 0 0 0 0
|
| 36 |
+
13.2748 25.0176 -6.0494 H 0 0 0 0 0
|
| 37 |
+
10.0289 25.5799 -4.6267 H 0 0 0 0 0
|
| 38 |
+
8.8076 25.2948 -1.7482 H 0 0 0 0 0
|
| 39 |
+
8.1740 22.0233 -1.4772 H 0 0 0 0 0
|
| 40 |
+
12.7118 18.8368 -2.4156 H 0 0 0 0 0
|
| 41 |
+
1 18 1 0 0 0
|
| 42 |
+
1 14 1 0 0 0
|
| 43 |
+
1 2 1 0 0 0
|
| 44 |
+
2 15 1 0 0 0
|
| 45 |
+
2 3 1 0 0 0
|
| 46 |
+
3 16 1 0 0 0
|
| 47 |
+
3 4 1 0 0 0
|
| 48 |
+
4 17 1 0 0 0
|
| 49 |
+
4 5 1 0 0 0
|
| 50 |
+
5 18 1 0 0 0
|
| 51 |
+
5 6 1 0 0 0
|
| 52 |
+
6 19 1 0 0 0
|
| 53 |
+
14 7 1 0 0 0
|
| 54 |
+
7 12 4 0 0 0
|
| 55 |
+
7 8 4 0 0 0
|
| 56 |
+
8 9 4 0 0 0
|
| 57 |
+
9 13 1 0 0 0
|
| 58 |
+
9 10 4 0 0 0
|
| 59 |
+
10 11 4 0 0 0
|
| 60 |
+
11 12 4 0 0 0
|
| 61 |
+
13 21 2 0 0 0
|
| 62 |
+
13 20 2 0 0 0
|
| 63 |
+
1 22 1 0 0 0
|
| 64 |
+
2 23 1 0 0 0
|
| 65 |
+
3 24 1 0 0 0
|
| 66 |
+
4 25 1 0 0 0
|
| 67 |
+
5 26 1 0 0 0
|
| 68 |
+
6 27 1 0 0 0
|
| 69 |
+
6 28 1 0 0 0
|
| 70 |
+
8 29 1 0 0 0
|
| 71 |
+
10 30 1 0 0 0
|
| 72 |
+
11 31 1 0 0 0
|
| 73 |
+
12 32 1 0 0 0
|
| 74 |
+
15 33 1 0 0 0
|
| 75 |
+
16 34 1 0 0 0
|
| 76 |
+
17 35 1 0 0 0
|
| 77 |
+
19 36 1 0 0 0
|
| 78 |
+
M END
|
| 79 |
+
$$$$
|
1lt6/1lt6_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1lt6/1lt6_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1pwy/1pwy_ligand.mol2
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1pwy_ligand
|
| 7 |
+
27 28 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C3 -19.3880 88.0670 3.3680 C.3 1 AC2 0.0677
|
| 14 |
+
2 O3 -19.8230 88.8400 2.2120 O.3 1 AC2 -0.3927
|
| 15 |
+
3 C2 -17.8650 88.0310 3.4480 C.3 1 AC2 0.0739
|
| 16 |
+
4 O1 -17.3560 86.6730 3.1910 O.3 1 AC2 -0.3477
|
| 17 |
+
5 C1 -17.8960 86.1300 1.9670 C.3 1 AC2 0.1595
|
| 18 |
+
6 N9 -17.6500 87.0430 0.8570 N.pl3 1 AC2 -0.2153
|
| 19 |
+
7 C8 -18.5630 87.7630 0.1170 C.2 1 AC2 0.0954
|
| 20 |
+
8 N7 -18.0080 88.5060 -0.8110 N.2 1 AC2 -0.3235
|
| 21 |
+
9 C5 -16.6450 88.2510 -0.6650 C.2 1 AC2 0.0926
|
| 22 |
+
10 C6 -15.5280 88.7670 -1.3780 C.2 1 AC2 0.2135
|
| 23 |
+
11 O6 -15.5220 89.5730 -2.3110 O.2 1 AC2 -0.4091
|
| 24 |
+
12 N1 -14.3240 88.2410 -0.9030 N.am 1 AC2 -0.1839
|
| 25 |
+
13 C2 -14.2140 87.3420 0.1270 C.2 1 AC2 0.2340
|
| 26 |
+
14 N2 -12.9920 86.9540 0.4440 N.pl3 1 AC2 -0.2807
|
| 27 |
+
15 N3 -15.2400 86.8600 0.7990 N.2 1 AC2 -0.2765
|
| 28 |
+
16 C4 -16.4140 87.3540 0.3550 C.2 1 AC2 0.1155
|
| 29 |
+
17 H1 -19.7697 87.0391 3.2799 H 1 AC2 0.0580
|
| 30 |
+
18 H2 -19.7871 88.5292 4.2829 H 1 AC2 0.0580
|
| 31 |
+
19 H3 -19.4821 88.4418 1.4197 H 1 AC2 0.2095
|
| 32 |
+
20 H4 -17.5497 88.3494 4.4526 H 1 AC2 0.0584
|
| 33 |
+
21 H5 -17.4488 88.7193 2.6977 H 1 AC2 0.0584
|
| 34 |
+
22 H6 -18.9800 85.9827 2.0824 H 1 AC2 0.0932
|
| 35 |
+
23 H7 -17.4151 85.1636 1.7554 H 1 AC2 0.0932
|
| 36 |
+
24 H8 -19.6380 87.7195 0.2858 H 1 AC2 0.1179
|
| 37 |
+
25 H9 -13.4800 88.5422 -1.3468 H 1 AC2 0.2515
|
| 38 |
+
26 H10 -12.8480 86.2801 1.2095 H 1 AC2 0.1897
|
| 39 |
+
27 H11 -12.1830 87.3254 -0.0742 H 1 AC2 0.1897
|
| 40 |
+
@<TRIPOS>BOND
|
| 41 |
+
1 1 2 1
|
| 42 |
+
2 1 3 1
|
| 43 |
+
3 3 4 1
|
| 44 |
+
4 4 5 1
|
| 45 |
+
5 5 6 1
|
| 46 |
+
6 6 7 1
|
| 47 |
+
7 6 16 1
|
| 48 |
+
8 7 8 2
|
| 49 |
+
9 8 9 1
|
| 50 |
+
10 9 10 1
|
| 51 |
+
11 9 16 2
|
| 52 |
+
12 10 11 2
|
| 53 |
+
13 10 12 am
|
| 54 |
+
14 12 13 am
|
| 55 |
+
15 13 14 1
|
| 56 |
+
16 13 15 2
|
| 57 |
+
17 15 16 1
|
| 58 |
+
18 1 17 1
|
| 59 |
+
19 1 18 1
|
| 60 |
+
20 2 19 1
|
| 61 |
+
21 3 20 1
|
| 62 |
+
22 3 21 1
|
| 63 |
+
23 5 22 1
|
| 64 |
+
24 5 23 1
|
| 65 |
+
25 7 24 1
|
| 66 |
+
26 12 25 1
|
| 67 |
+
27 14 26 1
|
| 68 |
+
28 14 27 1
|
| 69 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 70 |
+
1 AC2 1
|
| 71 |
+
|
1pwy/1pwy_ligand.sdf
ADDED
|
@@ -0,0 +1,61 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1pwy_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
27 28 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-19.3880 88.0670 3.3680 C 0 0 0 0 0
|
| 6 |
+
-19.8230 88.8400 2.2120 O 0 0 0 0 0
|
| 7 |
+
-17.8650 88.0310 3.4480 C 0 0 0 0 0
|
| 8 |
+
-17.3560 86.6730 3.1910 O 0 0 0 0 0
|
| 9 |
+
-17.8960 86.1300 1.9670 C 0 0 0 0 0
|
| 10 |
+
-17.6500 87.0430 0.8570 N 0 0 0 0 0
|
| 11 |
+
-18.5630 87.7630 0.1170 C 0 0 0 0 0
|
| 12 |
+
-18.0080 88.5060 -0.8110 N 0 0 0 0 0
|
| 13 |
+
-16.6450 88.2510 -0.6650 C 0 0 0 0 0
|
| 14 |
+
-15.5280 88.7670 -1.3780 C 0 0 0 0 0
|
| 15 |
+
-15.5220 89.5730 -2.3110 O 0 0 0 0 0
|
| 16 |
+
-14.3240 88.2410 -0.9030 N 0 0 0 0 0
|
| 17 |
+
-14.2140 87.3420 0.1270 C 0 0 0 0 0
|
| 18 |
+
-12.9920 86.9540 0.4440 N 0 0 0 0 0
|
| 19 |
+
-15.2400 86.8600 0.7990 N 0 0 0 0 0
|
| 20 |
+
-16.4140 87.3540 0.3550 C 0 0 0 0 0
|
| 21 |
+
-19.7607 87.0473 3.2714 H 0 0 0 0 0
|
| 22 |
+
-19.7781 88.5342 4.2722 H 0 0 0 0 0
|
| 23 |
+
-20.7824 88.8512 2.1786 H 0 0 0 0 0
|
| 24 |
+
-17.5597 88.3357 4.4490 H 0 0 0 0 0
|
| 25 |
+
-17.4588 88.7056 2.6943 H 0 0 0 0 0
|
| 26 |
+
-18.9710 85.9917 2.0827 H 0 0 0 0 0
|
| 27 |
+
-17.4126 85.1759 1.7570 H 0 0 0 0 0
|
| 28 |
+
-19.6389 87.7195 0.2859 H 0 0 0 0 0
|
| 29 |
+
-13.4631 88.5483 -1.3557 H 0 0 0 0 0
|
| 30 |
+
-12.8493 86.2873 1.2027 H 0 0 0 0 0
|
| 31 |
+
-12.1910 87.3210 -0.0699 H 0 0 0 0 0
|
| 32 |
+
1 2 1 0 0 0
|
| 33 |
+
1 3 1 0 0 0
|
| 34 |
+
3 4 1 0 0 0
|
| 35 |
+
4 5 1 0 0 0
|
| 36 |
+
5 6 1 0 0 0
|
| 37 |
+
6 7 4 0 0 0
|
| 38 |
+
6 16 4 0 0 0
|
| 39 |
+
7 8 4 0 0 0
|
| 40 |
+
8 9 4 0 0 0
|
| 41 |
+
9 10 1 0 0 0
|
| 42 |
+
9 16 4 0 0 0
|
| 43 |
+
10 11 2 0 0 0
|
| 44 |
+
10 12 1 0 0 0
|
| 45 |
+
12 13 1 0 0 0
|
| 46 |
+
13 14 1 0 0 0
|
| 47 |
+
13 15 2 0 0 0
|
| 48 |
+
15 16 1 0 0 0
|
| 49 |
+
1 17 1 0 0 0
|
| 50 |
+
1 18 1 0 0 0
|
| 51 |
+
2 19 1 0 0 0
|
| 52 |
+
3 20 1 0 0 0
|
| 53 |
+
3 21 1 0 0 0
|
| 54 |
+
5 22 1 0 0 0
|
| 55 |
+
5 23 1 0 0 0
|
| 56 |
+
7 24 1 0 0 0
|
| 57 |
+
12 25 1 0 0 0
|
| 58 |
+
14 26 1 0 0 0
|
| 59 |
+
14 27 1 0 0 0
|
| 60 |
+
M END
|
| 61 |
+
$$$$
|
1pwy/1pwy_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1pwy/1pwy_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1utr/1utr_ligand.mol2
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1utr_ligand
|
| 7 |
+
34 35 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 117.0750 -0.4940 0.1400 C.ar 1 PCB -0.0032
|
| 14 |
+
2 C2 117.4240 -1.1560 -1.0450 C.ar 1 PCB 0.0501
|
| 15 |
+
3 CL2 116.9790 -0.4780 -2.5840 Cl 1 PCB -0.0692
|
| 16 |
+
4 C3 118.1300 -2.3660 -0.9900 C.ar 1 PCB -0.0220
|
| 17 |
+
5 C4 118.4880 -2.9150 0.2490 C.ar 1 PCB 0.1023
|
| 18 |
+
6 C5 118.1390 -2.2510 1.4350 C.ar 1 PCB 0.0658
|
| 19 |
+
7 CL5 118.5800 -2.9260 2.9760 Cl 1 PCB -0.0686
|
| 20 |
+
8 C6 117.4320 -1.0410 1.3790 C.ar 1 PCB -0.0379
|
| 21 |
+
9 S 119.3820 -4.4450 0.3130 S.o2 1 PCB -0.0054
|
| 22 |
+
10 O1 120.2420 -4.4220 1.4670 O.2 1 PCB -0.1696
|
| 23 |
+
11 O2 119.9770 -4.6710 -0.9790 O.2 1 PCB -0.1696
|
| 24 |
+
12 CM 118.0970 -5.6920 0.5730 C.3 1 PCB 0.0596
|
| 25 |
+
13 C1' 116.3680 0.7160 0.0850 C.ar 1 PCB -0.0032
|
| 26 |
+
14 C2' 117.0310 1.9010 -0.2580 C.ar 1 PCB 0.0501
|
| 27 |
+
15 CL2' 118.7340 1.8720 -0.6160 Cl 1 PCB -0.0692
|
| 28 |
+
16 C3' 116.3240 3.1110 -0.3110 C.ar 1 PCB -0.0220
|
| 29 |
+
17 C4' 114.9530 3.1360 -0.0220 C.ar 1 PCB 0.1023
|
| 30 |
+
18 C5' 114.2890 1.9480 0.3210 C.ar 1 PCB 0.0658
|
| 31 |
+
19 CL5' 112.5870 1.9720 0.6810 Cl 1 PCB -0.0686
|
| 32 |
+
20 C6' 114.9970 0.7390 0.3740 C.ar 1 PCB -0.0379
|
| 33 |
+
21 S' 114.0630 4.6680 -0.0920 S.o2 1 PCB -0.0054
|
| 34 |
+
22 O1' 112.7120 4.3910 -0.5070 O.2 1 PCB -0.1696
|
| 35 |
+
23 O2' 114.8380 5.6020 -0.8670 O.2 1 PCB -0.1696
|
| 36 |
+
24 CM' 114.0370 5.2370 1.6250 C.3 1 PCB 0.0596
|
| 37 |
+
25 H1 118.3994 -2.8777 -1.9069 H 1 PCB 0.0642
|
| 38 |
+
26 H2 117.1617 -0.5288 2.2953 H 1 PCB 0.0630
|
| 39 |
+
27 H3 118.5590 -6.6888 0.6271 H 1 PCB 0.0468
|
| 40 |
+
28 H4 117.3837 -5.6635 -0.2639 H 1 PCB 0.0468
|
| 41 |
+
29 H5 117.5672 -5.4819 1.5138 H 1 PCB 0.0468
|
| 42 |
+
30 H6 116.8385 4.0277 -0.5757 H 1 PCB 0.0642
|
| 43 |
+
31 H7 114.4836 -0.1783 0.6386 H 1 PCB 0.0630
|
| 44 |
+
32 H8 113.4990 6.1945 1.6858 H 1 PCB 0.0468
|
| 45 |
+
33 H9 115.0686 5.3727 1.9820 H 1 PCB 0.0468
|
| 46 |
+
34 H10 113.5276 4.4898 2.2512 H 1 PCB 0.0468
|
| 47 |
+
@<TRIPOS>BOND
|
| 48 |
+
1 1 2 ar
|
| 49 |
+
2 1 8 ar
|
| 50 |
+
3 1 13 1
|
| 51 |
+
4 2 3 1
|
| 52 |
+
5 2 4 ar
|
| 53 |
+
6 4 5 ar
|
| 54 |
+
7 4 25 1
|
| 55 |
+
8 5 6 ar
|
| 56 |
+
9 5 9 1
|
| 57 |
+
10 6 7 1
|
| 58 |
+
11 6 8 ar
|
| 59 |
+
12 8 26 1
|
| 60 |
+
13 9 10 2
|
| 61 |
+
14 9 11 2
|
| 62 |
+
15 9 12 1
|
| 63 |
+
16 12 27 1
|
| 64 |
+
17 12 28 1
|
| 65 |
+
18 12 29 1
|
| 66 |
+
19 13 14 ar
|
| 67 |
+
20 13 20 ar
|
| 68 |
+
21 14 15 1
|
| 69 |
+
22 14 16 ar
|
| 70 |
+
23 16 17 ar
|
| 71 |
+
24 16 30 1
|
| 72 |
+
25 17 18 ar
|
| 73 |
+
26 17 21 1
|
| 74 |
+
27 18 19 1
|
| 75 |
+
28 18 20 ar
|
| 76 |
+
29 20 31 1
|
| 77 |
+
30 21 22 2
|
| 78 |
+
31 21 23 2
|
| 79 |
+
32 21 24 1
|
| 80 |
+
33 24 32 1
|
| 81 |
+
34 24 33 1
|
| 82 |
+
35 24 34 1
|
| 83 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 84 |
+
1 PCB 1
|
| 85 |
+
|
1utr/1utr_ligand.sdf
ADDED
|
@@ -0,0 +1,75 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1utr_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
34 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
117.0750 -0.4940 0.1400 C 0 0 0 0 0
|
| 6 |
+
117.4240 -1.1560 -1.0450 C 0 0 0 0 0
|
| 7 |
+
116.9790 -0.4780 -2.5840 Cl 0 0 0 0 0
|
| 8 |
+
118.1300 -2.3660 -0.9900 C 0 0 0 0 0
|
| 9 |
+
118.4880 -2.9150 0.2490 C 0 0 0 0 0
|
| 10 |
+
118.1390 -2.2510 1.4350 C 0 0 0 0 0
|
| 11 |
+
118.5800 -2.9260 2.9760 Cl 0 0 0 0 0
|
| 12 |
+
117.4320 -1.0410 1.3790 C 0 0 0 0 0
|
| 13 |
+
119.3820 -4.4450 0.3130 S 0 0 0 0 0
|
| 14 |
+
120.2420 -4.4220 1.4670 O 0 0 0 0 0
|
| 15 |
+
119.9770 -4.6710 -0.9790 O 0 0 0 0 0
|
| 16 |
+
118.0970 -5.6920 0.5730 C 0 0 0 0 0
|
| 17 |
+
116.3680 0.7160 0.0850 C 0 0 0 0 0
|
| 18 |
+
117.0310 1.9010 -0.2580 C 0 0 0 0 0
|
| 19 |
+
118.7340 1.8720 -0.6160 Cl 0 0 0 0 0
|
| 20 |
+
116.3240 3.1110 -0.3110 C 0 0 0 0 0
|
| 21 |
+
114.9530 3.1360 -0.0220 C 0 0 0 0 0
|
| 22 |
+
114.2890 1.9480 0.3210 C 0 0 0 0 0
|
| 23 |
+
112.5870 1.9720 0.6810 Cl 0 0 0 0 0
|
| 24 |
+
114.9970 0.7390 0.3740 C 0 0 0 0 0
|
| 25 |
+
114.0630 4.6680 -0.0920 S 0 0 0 0 0
|
| 26 |
+
112.7120 4.3910 -0.5070 O 0 0 0 0 0
|
| 27 |
+
114.8380 5.6020 -0.8670 O 0 0 0 0 0
|
| 28 |
+
114.0370 5.2370 1.6250 C 0 0 0 0 0
|
| 29 |
+
118.4009 -2.8805 -1.9120 H 0 0 0 0 0
|
| 30 |
+
117.1602 -0.5259 2.3004 H 0 0 0 0 0
|
| 31 |
+
118.5622 -6.6684 0.7087 H 0 0 0 0 0
|
| 32 |
+
117.5193 -5.4368 1.4613 H 0 0 0 0 0
|
| 33 |
+
117.4382 -5.7194 -0.2949 H 0 0 0 0 0
|
| 34 |
+
116.8413 4.0328 -0.5772 H 0 0 0 0 0
|
| 35 |
+
114.4808 -0.1834 0.6401 H 0 0 0 0 0
|
| 36 |
+
113.4338 6.1420 1.6974 H 0 0 0 0 0
|
| 37 |
+
113.6066 4.4604 2.2573 H 0 0 0 0 0
|
| 38 |
+
115.0550 5.4502 1.9512 H 0 0 0 0 0
|
| 39 |
+
1 2 4 0 0 0
|
| 40 |
+
1 8 4 0 0 0
|
| 41 |
+
1 13 1 0 0 0
|
| 42 |
+
2 3 1 0 0 0
|
| 43 |
+
2 4 4 0 0 0
|
| 44 |
+
4 5 4 0 0 0
|
| 45 |
+
5 6 4 0 0 0
|
| 46 |
+
5 9 1 0 0 0
|
| 47 |
+
6 7 1 0 0 0
|
| 48 |
+
6 8 4 0 0 0
|
| 49 |
+
9 10 2 0 0 0
|
| 50 |
+
9 11 2 0 0 0
|
| 51 |
+
9 12 1 0 0 0
|
| 52 |
+
13 14 4 0 0 0
|
| 53 |
+
13 20 4 0 0 0
|
| 54 |
+
14 15 1 0 0 0
|
| 55 |
+
14 16 4 0 0 0
|
| 56 |
+
16 17 4 0 0 0
|
| 57 |
+
17 18 4 0 0 0
|
| 58 |
+
17 21 1 0 0 0
|
| 59 |
+
18 19 1 0 0 0
|
| 60 |
+
18 20 4 0 0 0
|
| 61 |
+
21 22 2 0 0 0
|
| 62 |
+
21 23 2 0 0 0
|
| 63 |
+
21 24 1 0 0 0
|
| 64 |
+
4 25 1 0 0 0
|
| 65 |
+
8 26 1 0 0 0
|
| 66 |
+
12 27 1 0 0 0
|
| 67 |
+
12 28 1 0 0 0
|
| 68 |
+
12 29 1 0 0 0
|
| 69 |
+
16 30 1 0 0 0
|
| 70 |
+
20 31 1 0 0 0
|
| 71 |
+
24 32 1 0 0 0
|
| 72 |
+
24 33 1 0 0 0
|
| 73 |
+
24 34 1 0 0 0
|
| 74 |
+
M END
|
| 75 |
+
$$$$
|
1utr/1utr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1045 @@
|
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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 |
+
ATOM 1 C ILE A 1 115.639 12.938 -6.574 1.00 28.88 C
|
| 2 |
+
ATOM 2 CA ILE A 1 115.868 13.495 -5.170 1.00 31.30 C
|
| 3 |
+
ATOM 3 CB ILE A 1 114.914 12.817 -4.162 1.00 28.13 C
|
| 4 |
+
ATOM 4 CD1 ILE A 1 114.263 12.860 -1.684 1.00 27.00 C
|
| 5 |
+
ATOM 5 CG1 ILE A 1 115.338 13.140 -2.725 1.00 21.48 C
|
| 6 |
+
ATOM 6 CG2 ILE A 1 114.871 11.303 -4.395 1.00 26.97 C
|
| 7 |
+
ATOM 7 N ILE A 1 115.692 14.943 -5.181 1.00 28.44 N
|
| 8 |
+
ATOM 8 O ILE A 1 114.673 13.308 -7.246 1.00 28.99 O
|
| 9 |
+
ATOM 9 C CYS A 2 115.194 10.991 -8.710 1.00 34.03 C
|
| 10 |
+
ATOM 10 CA CYS A 2 116.435 11.850 -8.498 1.00 37.34 C
|
| 11 |
+
ATOM 11 CB CYS A 2 117.674 11.101 -8.985 1.00 33.52 C
|
| 12 |
+
ATOM 12 N CYS A 2 116.580 12.221 -7.095 1.00 33.52 N
|
| 13 |
+
ATOM 13 O CYS A 2 114.974 10.021 -7.983 1.00 33.14 O
|
| 14 |
+
ATOM 14 SG CYS A 2 117.956 11.238 -10.764 1.00 20.84 S
|
| 15 |
+
ATOM 15 C PRO A 3 113.270 9.351 -9.692 1.00 40.86 C
|
| 16 |
+
ATOM 16 CA PRO A 3 112.849 10.757 -9.268 1.00 40.02 C
|
| 17 |
+
ATOM 17 CB PRO A 3 112.168 11.495 -10.423 1.00 38.50 C
|
| 18 |
+
ATOM 18 CD PRO A 3 114.131 12.729 -9.687 1.00 38.42 C
|
| 19 |
+
ATOM 19 CG PRO A 3 112.876 12.809 -10.507 1.00 36.41 C
|
| 20 |
+
ATOM 20 N PRO A 3 113.991 11.616 -8.945 1.00 40.82 N
|
| 21 |
+
ATOM 21 O PRO A 3 112.573 8.378 -9.393 1.00 38.53 O
|
| 22 |
+
ATOM 22 C GLY A 4 115.271 7.062 -9.814 1.00 39.83 C
|
| 23 |
+
ATOM 23 CA GLY A 4 114.828 8.009 -10.912 1.00 38.88 C
|
| 24 |
+
ATOM 24 N GLY A 4 114.365 9.293 -10.408 1.00 39.91 N
|
| 25 |
+
ATOM 25 O GLY A 4 114.985 5.864 -9.867 1.00 37.71 O
|
| 26 |
+
ATOM 26 C PHE A 5 115.155 6.137 -6.999 1.00 44.48 C
|
| 27 |
+
ATOM 27 CA PHE A 5 116.430 6.626 -7.676 1.00 43.95 C
|
| 28 |
+
ATOM 28 CB PHE A 5 117.286 7.411 -6.679 1.00 43.39 C
|
| 29 |
+
ATOM 29 CD1 PHE A 5 118.664 5.661 -5.509 1.00 38.70 C
|
| 30 |
+
ATOM 30 CD2 PHE A 5 117.021 6.850 -4.243 1.00 40.16 C
|
| 31 |
+
ATOM 31 CE1 PHE A 5 119.017 4.932 -4.376 1.00 40.42 C
|
| 32 |
+
ATOM 32 CE2 PHE A 5 117.368 6.126 -3.106 1.00 40.16 C
|
| 33 |
+
ATOM 33 CG PHE A 5 117.665 6.625 -5.452 1.00 41.86 C
|
| 34 |
+
ATOM 34 CZ PHE A 5 118.365 5.167 -3.175 1.00 41.47 C
|
| 35 |
+
ATOM 35 N PHE A 5 116.115 7.446 -8.840 1.00 44.57 N
|
| 36 |
+
ATOM 36 O PHE A 5 115.061 4.972 -6.608 1.00 43.10 O
|
| 37 |
+
ATOM 37 C LEU A 6 112.267 5.623 -6.886 1.00 45.49 C
|
| 38 |
+
ATOM 38 CA LEU A 6 112.943 6.694 -6.036 1.00 45.39 C
|
| 39 |
+
ATOM 39 CB LEU A 6 112.034 7.920 -5.922 1.00 44.55 C
|
| 40 |
+
ATOM 40 CD1 LEU A 6 111.707 10.211 -4.955 1.00 39.89 C
|
| 41 |
+
ATOM 41 CD2 LEU A 6 111.570 8.192 -3.471 1.00 41.01 C
|
| 42 |
+
ATOM 42 CG LEU A 6 112.242 8.807 -4.693 1.00 43.26 C
|
| 43 |
+
ATOM 43 N LEU A 6 114.235 7.066 -6.601 1.00 45.44 N
|
| 44 |
+
ATOM 44 O LEU A 6 111.690 4.673 -6.351 1.00 43.93 O
|
| 45 |
+
ATOM 45 C GLN A 7 112.432 3.595 -8.995 1.00 43.52 C
|
| 46 |
+
ATOM 46 CA GLN A 7 111.723 4.944 -9.069 1.00 43.21 C
|
| 47 |
+
ATOM 47 CB GLN A 7 111.783 5.492 -10.496 1.00 42.29 C
|
| 48 |
+
ATOM 48 CD GLN A 7 110.769 7.041 -12.223 1.00 42.71 C
|
| 49 |
+
ATOM 49 CG GLN A 7 110.617 6.405 -10.853 1.00 40.57 C
|
| 50 |
+
ATOM 50 N GLN A 7 112.304 5.897 -8.130 1.00 43.61 N
|
| 51 |
+
ATOM 51 NE2 GLN A 7 109.901 7.999 -12.531 1.00 35.45 N
|
| 52 |
+
ATOM 52 O GLN A 7 111.789 2.545 -9.059 1.00 41.55 O
|
| 53 |
+
ATOM 53 OE1 GLN A 7 111.660 6.676 -12.996 1.00 42.46 O
|
| 54 |
+
ATOM 54 C VAL A 8 114.101 1.762 -7.345 1.00 45.29 C
|
| 55 |
+
ATOM 55 CA VAL A 8 114.507 2.402 -8.671 1.00 44.83 C
|
| 56 |
+
ATOM 56 CB VAL A 8 116.037 2.611 -8.715 1.00 44.37 C
|
| 57 |
+
ATOM 57 CG1 VAL A 8 116.769 1.337 -8.298 1.00 40.12 C
|
| 58 |
+
ATOM 58 CG2 VAL A 8 116.475 3.049 -10.112 1.00 41.33 C
|
| 59 |
+
ATOM 59 N VAL A 8 113.789 3.660 -8.852 1.00 45.40 N
|
| 60 |
+
ATOM 60 O VAL A 8 113.797 0.568 -7.293 1.00 43.66 O
|
| 61 |
+
ATOM 61 C LEU A 9 112.429 1.511 -5.019 1.00 50.21 C
|
| 62 |
+
ATOM 62 CA LEU A 9 113.858 2.038 -4.969 1.00 50.22 C
|
| 63 |
+
ATOM 63 CB LEU A 9 113.985 3.100 -3.873 1.00 49.69 C
|
| 64 |
+
ATOM 64 CD1 LEU A 9 115.798 2.775 -2.171 1.00 46.69 C
|
| 65 |
+
ATOM 65 CD2 LEU A 9 113.459 3.302 -1.427 1.00 47.90 C
|
| 66 |
+
ATOM 66 CG LEU A 9 114.313 2.589 -2.469 1.00 49.34 C
|
| 67 |
+
ATOM 67 N LEU A 9 114.255 2.588 -6.260 1.00 50.11 N
|
| 68 |
+
ATOM 68 O LEU A 9 112.148 0.416 -4.525 1.00 49.59 O
|
| 69 |
+
ATOM 69 C GLU A 10 110.012 0.559 -6.420 1.00 47.90 C
|
| 70 |
+
ATOM 70 CA GLU A 10 110.076 1.845 -5.602 1.00 47.56 C
|
| 71 |
+
ATOM 71 CB GLU A 10 109.226 2.933 -6.264 1.00 46.95 C
|
| 72 |
+
ATOM 72 CD GLU A 10 106.937 4.013 -6.487 1.00 47.56 C
|
| 73 |
+
ATOM 73 CG GLU A 10 107.756 2.889 -5.872 1.00 45.73 C
|
| 74 |
+
ATOM 74 N GLU A 10 111.453 2.300 -5.439 1.00 47.87 N
|
| 75 |
+
ATOM 75 O GLU A 10 109.287 -0.373 -6.066 1.00 46.45 O
|
| 76 |
+
ATOM 76 OE1 GLU A 10 107.501 4.824 -7.257 1.00 46.86 O
|
| 77 |
+
ATOM 77 OE2 GLU A 10 105.723 4.084 -6.196 1.00 43.84 O
|
| 78 |
+
ATOM 78 C ALA A 11 111.257 -1.720 -7.750 1.00 44.54 C
|
| 79 |
+
ATOM 79 CA ALA A 11 110.681 -0.510 -8.481 1.00 43.52 C
|
| 80 |
+
ATOM 80 CB ALA A 11 111.482 -0.227 -9.750 1.00 42.46 C
|
| 81 |
+
ATOM 81 N ALA A 11 110.665 0.667 -7.615 1.00 44.68 N
|
| 82 |
+
ATOM 82 O ALA A 11 110.733 -2.831 -7.868 1.00 42.43 O
|
| 83 |
+
ATOM 83 C LEU A 12 112.043 -3.012 -5.236 1.00 45.09 C
|
| 84 |
+
ATOM 84 CA LEU A 12 112.982 -2.443 -6.294 1.00 44.87 C
|
| 85 |
+
ATOM 85 CB LEU A 12 114.275 -1.955 -5.635 1.00 43.73 C
|
| 86 |
+
ATOM 86 CD1 LEU A 12 116.569 -0.971 -5.883 1.00 39.34 C
|
| 87 |
+
ATOM 87 CD2 LEU A 12 116.045 -3.202 -6.905 1.00 40.92 C
|
| 88 |
+
ATOM 88 CG LEU A 12 115.495 -1.826 -6.549 1.00 42.47 C
|
| 89 |
+
ATOM 89 N LEU A 12 112.342 -1.357 -7.027 1.00 45.11 N
|
| 90 |
+
ATOM 90 O LEU A 12 111.960 -4.230 -5.064 1.00 43.94 O
|
| 91 |
+
ATOM 91 C LEU A 13 109.326 -3.087 -3.818 1.00 43.86 C
|
| 92 |
+
ATOM 92 CA LEU A 13 110.713 -2.595 -3.420 1.00 43.80 C
|
| 93 |
+
ATOM 93 CB LEU A 13 110.592 -1.476 -2.382 1.00 42.59 C
|
| 94 |
+
ATOM 94 CD1 LEU A 13 111.665 0.151 -0.804 1.00 38.49 C
|
| 95 |
+
ATOM 95 CD2 LEU A 13 112.267 -2.283 -0.696 1.00 40.40 C
|
| 96 |
+
ATOM 96 CG LEU A 13 111.866 -1.129 -1.608 1.00 41.38 C
|
| 97 |
+
ATOM 97 N LEU A 13 111.455 -2.130 -4.588 1.00 43.76 N
|
| 98 |
+
ATOM 98 O LEU A 13 108.773 -3.984 -3.175 1.00 42.75 O
|
| 99 |
+
ATOM 99 C LEU A 14 107.299 -3.968 -6.232 1.00 40.50 C
|
| 100 |
+
ATOM 100 CA LEU A 14 107.318 -2.867 -5.177 1.00 39.60 C
|
| 101 |
+
ATOM 101 CB LEU A 14 106.567 -1.638 -5.692 1.00 37.82 C
|
| 102 |
+
ATOM 102 CD1 LEU A 14 105.729 0.704 -5.370 1.00 31.42 C
|
| 103 |
+
ATOM 103 CD2 LEU A 14 105.371 -1.015 -3.575 1.00 34.12 C
|
| 104 |
+
ATOM 104 CG LEU A 14 106.307 -0.526 -4.675 1.00 35.86 C
|
| 105 |
+
ATOM 105 N LEU A 14 108.686 -2.517 -4.815 1.00 40.47 N
|
| 106 |
+
ATOM 106 O LEU A 14 106.249 -4.548 -6.513 1.00 38.69 O
|
| 107 |
+
ATOM 107 C GLY A 15 108.049 -5.300 -9.033 1.00 38.84 C
|
| 108 |
+
ATOM 108 CA GLY A 15 108.504 -5.641 -7.627 1.00 37.79 C
|
| 109 |
+
ATOM 109 N GLY A 15 108.429 -4.513 -6.712 1.00 38.74 N
|
| 110 |
+
ATOM 110 O GLY A 15 107.805 -6.194 -9.846 1.00 36.30 O
|
| 111 |
+
ATOM 111 C SER A 16 108.529 -3.724 -11.767 1.00 36.67 C
|
| 112 |
+
ATOM 112 CA SER A 16 107.396 -3.870 -10.758 1.00 35.41 C
|
| 113 |
+
ATOM 113 CB SER A 16 106.505 -2.627 -10.797 1.00 33.28 C
|
| 114 |
+
ATOM 114 N SER A 16 107.912 -4.086 -9.410 1.00 36.50 N
|
| 115 |
+
ATOM 115 O SER A 16 109.411 -2.878 -11.603 1.00 34.81 O
|
| 116 |
+
ATOM 116 OG SER A 16 107.287 -1.446 -10.755 1.00 30.72 O
|
| 117 |
+
ATOM 117 C GLU A 17 110.058 -3.764 -14.421 1.00 33.68 C
|
| 118 |
+
ATOM 118 CA GLU A 17 110.102 -4.972 -13.490 1.00 34.95 C
|
| 119 |
+
ATOM 119 CB GLU A 17 109.868 -6.258 -14.286 1.00 30.90 C
|
| 120 |
+
ATOM 120 CD GLU A 17 110.602 -8.649 -14.737 1.00 35.20 C
|
| 121 |
+
ATOM 121 CG GLU A 17 110.755 -7.418 -13.857 1.00 29.53 C
|
| 122 |
+
ATOM 122 N GLU A 17 109.121 -4.847 -12.416 1.00 33.69 N
|
| 123 |
+
ATOM 123 O GLU A 17 111.094 -3.324 -14.924 1.00 31.72 O
|
| 124 |
+
ATOM 124 OE1 GLU A 17 109.770 -8.626 -15.672 1.00 36.53 O
|
| 125 |
+
ATOM 125 OE2 GLU A 17 111.319 -9.644 -14.488 1.00 32.12 O
|
| 126 |
+
ATOM 126 C SER A 18 109.262 -1.040 -15.621 1.00 35.31 C
|
| 127 |
+
ATOM 127 CA SER A 18 108.640 -2.396 -15.942 1.00 35.23 C
|
| 128 |
+
ATOM 128 CB SER A 18 107.158 -2.221 -16.272 1.00 31.19 C
|
| 129 |
+
ATOM 129 N SER A 18 108.812 -3.331 -14.836 1.00 35.29 N
|
| 130 |
+
ATOM 130 O SER A 18 109.714 -0.330 -16.522 1.00 32.62 O
|
| 131 |
+
ATOM 131 OG SER A 18 106.378 -2.197 -15.088 1.00 26.41 O
|
| 132 |
+
ATOM 132 C ASN A 19 111.516 0.628 -13.827 1.00 36.32 C
|
| 133 |
+
ATOM 133 CA ASN A 19 110.004 0.520 -13.999 1.00 36.31 C
|
| 134 |
+
ATOM 134 CB ASN A 19 109.289 1.008 -12.738 1.00 33.61 C
|
| 135 |
+
ATOM 135 CG ASN A 19 108.042 1.813 -13.047 1.00 31.35 C
|
| 136 |
+
ATOM 136 N ASN A 19 109.598 -0.843 -14.323 1.00 36.20 N
|
| 137 |
+
ATOM 137 ND2 ASN A 19 107.240 2.081 -12.023 1.00 24.60 N
|
| 138 |
+
ATOM 138 O ASN A 19 112.073 1.726 -13.869 1.00 34.22 O
|
| 139 |
+
ATOM 139 OD1 ASN A 19 107.801 2.189 -14.197 1.00 31.20 O
|
| 140 |
+
ATOM 140 C TYR A 20 114.409 0.494 -14.900 1.00 36.62 C
|
| 141 |
+
ATOM 141 CA TYR A 20 113.770 -0.359 -13.810 1.00 38.05 C
|
| 142 |
+
ATOM 142 CB TYR A 20 114.415 -1.749 -13.791 1.00 36.38 C
|
| 143 |
+
ATOM 143 CD1 TYR A 20 115.093 -2.224 -11.405 1.00 33.14 C
|
| 144 |
+
ATOM 144 CD2 TYR A 20 113.237 -3.422 -12.314 1.00 35.41 C
|
| 145 |
+
ATOM 145 CE1 TYR A 20 114.940 -2.895 -10.195 1.00 32.77 C
|
| 146 |
+
ATOM 146 CE2 TYR A 20 113.076 -4.098 -11.110 1.00 35.54 C
|
| 147 |
+
ATOM 147 CG TYR A 20 114.244 -2.478 -12.480 1.00 36.09 C
|
| 148 |
+
ATOM 148 CZ TYR A 20 113.931 -3.829 -10.058 1.00 33.22 C
|
| 149 |
+
ATOM 149 N TYR A 20 112.329 -0.466 -14.010 1.00 36.60 N
|
| 150 |
+
ATOM 150 O TYR A 20 115.195 1.398 -14.608 1.00 35.98 O
|
| 151 |
+
ATOM 151 OH TYR A 20 113.776 -4.495 -8.863 1.00 23.34 O
|
| 152 |
+
ATOM 152 C GLU A 21 114.595 2.145 -17.291 1.00 34.61 C
|
| 153 |
+
ATOM 153 CA GLU A 21 114.899 0.651 -17.239 1.00 34.83 C
|
| 154 |
+
ATOM 154 CB GLU A 21 114.463 -0.020 -18.545 1.00 31.91 C
|
| 155 |
+
ATOM 155 CD GLU A 21 115.038 -1.660 -20.398 1.00 35.63 C
|
| 156 |
+
ATOM 156 CG GLU A 21 115.467 -1.028 -19.083 1.00 30.56 C
|
| 157 |
+
ATOM 157 N GLU A 21 114.248 0.018 -16.096 1.00 34.62 N
|
| 158 |
+
ATOM 158 O GLU A 21 115.487 2.957 -17.545 1.00 32.25 O
|
| 159 |
+
ATOM 159 OE1 GLU A 21 113.908 -1.385 -20.863 1.00 37.31 O
|
| 160 |
+
ATOM 160 OE2 GLU A 21 115.837 -2.436 -20.968 1.00 33.52 O
|
| 161 |
+
ATOM 161 C ALA A 22 113.507 4.689 -15.959 1.00 39.07 C
|
| 162 |
+
ATOM 162 CA ALA A 22 112.961 3.907 -17.150 1.00 38.04 C
|
| 163 |
+
ATOM 163 CB ALA A 22 111.441 4.032 -17.214 1.00 36.06 C
|
| 164 |
+
ATOM 164 N ALA A 22 113.354 2.502 -17.080 1.00 39.24 N
|
| 165 |
+
ATOM 165 O ALA A 22 113.877 5.858 -16.094 1.00 36.48 O
|
| 166 |
+
ATOM 166 C ALA A 23 115.577 4.923 -13.761 1.00 38.62 C
|
| 167 |
+
ATOM 167 CA ALA A 23 114.071 4.712 -13.632 1.00 37.29 C
|
| 168 |
+
ATOM 168 CB ALA A 23 113.756 3.912 -12.369 1.00 37.02 C
|
| 169 |
+
ATOM 169 N ALA A 23 113.533 4.036 -14.809 1.00 38.70 N
|
| 170 |
+
ATOM 170 O ALA A 23 116.121 5.897 -13.237 1.00 36.82 O
|
| 171 |
+
ATOM 171 C LEU A 24 118.242 5.192 -15.558 1.00 36.08 C
|
| 172 |
+
ATOM 172 CA LEU A 24 117.782 4.186 -14.510 1.00 36.52 C
|
| 173 |
+
ATOM 173 CB LEU A 24 118.394 2.812 -14.801 1.00 34.80 C
|
| 174 |
+
ATOM 174 CD1 LEU A 24 118.678 0.396 -14.196 1.00 29.64 C
|
| 175 |
+
ATOM 175 CD2 LEU A 24 119.229 2.180 -12.520 1.00 32.92 C
|
| 176 |
+
ATOM 176 CG LEU A 24 118.314 1.782 -13.674 1.00 34.07 C
|
| 177 |
+
ATOM 177 N LEU A 24 116.326 4.099 -14.475 1.00 35.92 N
|
| 178 |
+
ATOM 178 O LEU A 24 119.346 5.734 -15.463 1.00 34.84 O
|
| 179 |
+
ATOM 179 C LYS A 25 118.645 7.381 -17.522 1.00 36.83 C
|
| 180 |
+
ATOM 180 CA LYS A 25 118.095 5.990 -17.825 1.00 36.89 C
|
| 181 |
+
ATOM 181 CB LYS A 25 117.038 6.075 -18.927 1.00 33.22 C
|
| 182 |
+
ATOM 182 CD LYS A 25 116.025 5.053 -20.993 1.00 36.47 C
|
| 183 |
+
ATOM 183 CE LYS A 25 115.985 3.835 -21.906 1.00 26.31 C
|
| 184 |
+
ATOM 184 CG LYS A 25 116.983 4.849 -19.827 1.00 31.50 C
|
| 185 |
+
ATOM 185 N LYS A 25 117.536 5.374 -16.625 1.00 36.78 N
|
| 186 |
+
ATOM 186 NZ LYS A 25 115.022 4.018 -23.033 1.00 27.55 N
|
| 187 |
+
ATOM 187 O LYS A 25 119.719 7.747 -18.006 1.00 34.43 O
|
| 188 |
+
ATOM 188 C PRO A 26 119.737 9.609 -15.475 1.00 37.73 C
|
| 189 |
+
ATOM 189 CA PRO A 26 118.570 9.471 -16.450 1.00 38.20 C
|
| 190 |
+
ATOM 190 CB PRO A 26 117.362 10.282 -15.973 1.00 33.96 C
|
| 191 |
+
ATOM 191 CD PRO A 26 116.847 7.906 -16.030 1.00 35.73 C
|
| 192 |
+
ATOM 192 CG PRO A 26 116.282 9.271 -15.761 1.00 31.69 C
|
| 193 |
+
ATOM 193 N PRO A 26 118.050 8.103 -16.519 1.00 37.52 N
|
| 194 |
+
ATOM 194 O PRO A 26 120.251 10.712 -15.274 1.00 35.70 O
|
| 195 |
+
ATOM 195 C PHE A 27 122.765 9.114 -14.575 1.00 37.67 C
|
| 196 |
+
ATOM 196 CA PHE A 27 121.403 8.778 -13.980 1.00 38.80 C
|
| 197 |
+
ATOM 197 CB PHE A 27 121.516 7.547 -13.075 1.00 35.66 C
|
| 198 |
+
ATOM 198 CD1 PHE A 27 120.194 7.968 -10.976 1.00 31.39 C
|
| 199 |
+
ATOM 199 CD2 PHE A 27 119.296 6.467 -12.605 1.00 34.76 C
|
| 200 |
+
ATOM 200 CE1 PHE A 27 119.080 7.762 -10.166 1.00 32.61 C
|
| 201 |
+
ATOM 201 CE2 PHE A 27 118.179 6.256 -11.801 1.00 34.83 C
|
| 202 |
+
ATOM 202 CG PHE A 27 120.311 7.323 -12.201 1.00 34.18 C
|
| 203 |
+
ATOM 203 CZ PHE A 27 118.074 6.904 -10.581 1.00 32.38 C
|
| 204 |
+
ATOM 204 N PHE A 27 120.419 8.553 -15.031 1.00 37.43 N
|
| 205 |
+
ATOM 205 O PHE A 27 123.167 8.534 -15.586 1.00 36.99 O
|
| 206 |
+
ATOM 206 C ASN A 28 125.194 9.942 -12.665 1.00 37.71 C
|
| 207 |
+
ATOM 207 CA ASN A 28 124.701 10.588 -13.957 1.00 38.13 C
|
| 208 |
+
ATOM 208 CB ASN A 28 124.993 12.090 -13.946 1.00 35.44 C
|
| 209 |
+
ATOM 209 CG ASN A 28 126.462 12.400 -14.160 1.00 34.16 C
|
| 210 |
+
ATOM 210 N ASN A 28 123.278 10.345 -14.168 1.00 37.57 N
|
| 211 |
+
ATOM 211 ND2 ASN A 28 126.776 13.677 -14.350 1.00 25.59 N
|
| 212 |
+
ATOM 212 O ASN A 28 124.831 10.377 -11.571 1.00 36.56 O
|
| 213 |
+
ATOM 213 OD1 ASN A 28 127.306 11.501 -14.156 1.00 33.33 O
|
| 214 |
+
ATOM 214 C PRO A 29 126.481 8.386 -10.323 1.00 39.10 C
|
| 215 |
+
ATOM 215 CA PRO A 29 125.786 7.696 -11.495 1.00 39.43 C
|
| 216 |
+
ATOM 216 CB PRO A 29 126.661 6.578 -12.067 1.00 36.84 C
|
| 217 |
+
ATOM 217 CD PRO A 29 126.207 8.276 -13.748 1.00 39.89 C
|
| 218 |
+
ATOM 218 CG PRO A 29 126.931 6.988 -13.479 1.00 34.86 C
|
| 219 |
+
ATOM 219 N PRO A 29 125.588 8.589 -12.639 1.00 38.98 N
|
| 220 |
+
ATOM 220 O PRO A 29 126.070 8.220 -9.172 1.00 37.54 O
|
| 221 |
+
ATOM 221 C ALA A 30 127.632 10.737 -8.627 1.00 39.87 C
|
| 222 |
+
ATOM 222 CA ALA A 30 128.270 9.581 -9.391 1.00 39.15 C
|
| 223 |
+
ATOM 223 CB ALA A 30 129.678 9.957 -9.844 1.00 37.02 C
|
| 224 |
+
ATOM 224 N ALA A 30 127.452 9.195 -10.538 1.00 39.94 N
|
| 225 |
+
ATOM 225 O ALA A 30 127.503 10.684 -7.402 1.00 37.83 O
|
| 226 |
+
ATOM 226 C SER A 31 125.308 12.716 -8.054 1.00 42.97 C
|
| 227 |
+
ATOM 227 CA SER A 31 126.726 12.993 -8.544 1.00 42.46 C
|
| 228 |
+
ATOM 228 CB SER A 31 126.730 14.230 -9.444 1.00 40.46 C
|
| 229 |
+
ATOM 229 N SER A 31 127.275 11.842 -9.253 1.00 43.19 N
|
| 230 |
+
ATOM 230 O SER A 31 124.956 13.070 -6.927 1.00 40.39 O
|
| 231 |
+
ATOM 231 OG SER A 31 125.928 14.018 -10.594 1.00 36.38 O
|
| 232 |
+
ATOM 232 C ASP A 32 123.045 10.839 -7.416 1.00 43.41 C
|
| 233 |
+
ATOM 233 CA ASP A 32 123.091 11.898 -8.515 1.00 43.14 C
|
| 234 |
+
ATOM 234 CB ASP A 32 122.282 11.434 -9.728 1.00 41.91 C
|
| 235 |
+
ATOM 235 CG ASP A 32 121.925 12.568 -10.672 1.00 40.04 C
|
| 236 |
+
ATOM 236 N ASP A 32 124.467 12.195 -8.900 1.00 43.60 N
|
| 237 |
+
ATOM 237 O ASP A 32 122.268 10.955 -6.466 1.00 41.62 O
|
| 238 |
+
ATOM 238 OD1 ASP A 32 122.006 13.748 -10.266 1.00 40.19 O
|
| 239 |
+
ATOM 239 OD2 ASP A 32 121.558 12.280 -11.832 1.00 37.42 O
|
| 240 |
+
ATOM 240 C LEU A 33 124.440 9.406 -5.063 1.00 41.43 C
|
| 241 |
+
ATOM 241 CA LEU A 33 123.963 8.847 -6.400 1.00 41.91 C
|
| 242 |
+
ATOM 242 CB LEU A 33 124.846 7.668 -6.818 1.00 40.88 C
|
| 243 |
+
ATOM 243 CD1 LEU A 33 125.072 5.950 -8.629 1.00 37.58 C
|
| 244 |
+
ATOM 244 CD2 LEU A 33 123.704 5.445 -6.587 1.00 39.30 C
|
| 245 |
+
ATOM 245 CG LEU A 33 124.149 6.529 -7.563 1.00 40.42 C
|
| 246 |
+
ATOM 246 N LEU A 33 123.972 9.881 -7.428 1.00 41.17 N
|
| 247 |
+
ATOM 247 O LEU A 33 123.895 9.060 -4.012 1.00 40.40 O
|
| 248 |
+
ATOM 248 C GLN A 34 124.780 11.663 -3.247 1.00 44.60 C
|
| 249 |
+
ATOM 249 CA GLN A 34 125.935 10.883 -3.868 1.00 44.09 C
|
| 250 |
+
ATOM 250 CB GLN A 34 127.116 11.819 -4.132 1.00 42.62 C
|
| 251 |
+
ATOM 251 CD GLN A 34 129.196 12.928 -3.208 1.00 44.80 C
|
| 252 |
+
ATOM 252 CG GLN A 34 127.949 12.122 -2.894 1.00 40.95 C
|
| 253 |
+
ATOM 253 N GLN A 34 125.522 10.220 -5.100 1.00 44.31 N
|
| 254 |
+
ATOM 254 NE2 GLN A 34 129.981 13.231 -2.180 1.00 36.06 N
|
| 255 |
+
ATOM 255 O GLN A 34 124.566 11.606 -2.035 1.00 42.90 O
|
| 256 |
+
ATOM 256 OE1 GLN A 34 129.451 13.275 -4.365 1.00 43.35 O
|
| 257 |
+
ATOM 257 C ASN A 35 121.923 12.337 -2.989 1.00 47.48 C
|
| 258 |
+
ATOM 258 CA ASN A 35 123.002 13.255 -3.556 1.00 47.19 C
|
| 259 |
+
ATOM 259 CB ASN A 35 122.415 14.157 -4.644 1.00 45.72 C
|
| 260 |
+
ATOM 260 CG ASN A 35 123.129 15.491 -4.744 1.00 44.13 C
|
| 261 |
+
ATOM 261 N ASN A 35 124.134 12.496 -4.077 1.00 47.43 N
|
| 262 |
+
ATOM 262 ND2 ASN A 35 122.791 16.269 -5.767 1.00 36.31 N
|
| 263 |
+
ATOM 263 O ASN A 35 121.391 12.591 -1.908 1.00 45.80 O
|
| 264 |
+
ATOM 264 OD1 ASN A 35 123.976 15.821 -3.910 1.00 44.71 O
|
| 265 |
+
ATOM 265 C ALA A 36 121.000 9.707 -1.981 1.00 48.18 C
|
| 266 |
+
ATOM 266 CA ALA A 36 120.622 10.327 -3.323 1.00 47.45 C
|
| 267 |
+
ATOM 267 CB ALA A 36 120.442 9.237 -4.378 1.00 46.85 C
|
| 268 |
+
ATOM 268 N ALA A 36 121.628 11.293 -3.757 1.00 48.09 N
|
| 269 |
+
ATOM 269 O ALA A 36 120.154 9.566 -1.095 1.00 46.88 O
|
| 270 |
+
ATOM 270 C GLY A 37 122.552 9.659 0.614 1.00 49.47 C
|
| 271 |
+
ATOM 271 CA GLY A 37 122.743 8.698 -0.545 1.00 47.95 C
|
| 272 |
+
ATOM 272 N GLY A 37 122.287 9.238 -1.816 1.00 48.90 N
|
| 273 |
+
ATOM 273 O GLY A 37 122.097 9.261 1.688 1.00 48.18 O
|
| 274 |
+
ATOM 274 C THR A 38 121.417 12.066 1.844 1.00 52.71 C
|
| 275 |
+
ATOM 275 CA THR A 38 122.883 11.908 1.453 1.00 51.95 C
|
| 276 |
+
ATOM 276 CB THR A 38 123.448 13.269 1.009 1.00 51.06 C
|
| 277 |
+
ATOM 277 CG2 THR A 38 123.325 14.306 2.122 1.00 48.56 C
|
| 278 |
+
ATOM 278 N THR A 38 123.033 10.905 0.404 1.00 52.40 N
|
| 279 |
+
ATOM 279 O THR A 38 121.089 12.136 3.031 1.00 51.62 O
|
| 280 |
+
ATOM 280 OG1 THR A 38 124.831 13.116 0.665 1.00 46.26 O
|
| 281 |
+
ATOM 281 C GLN A 39 118.591 11.198 1.870 1.00 48.10 C
|
| 282 |
+
ATOM 282 CA GLN A 39 119.190 12.400 1.144 1.00 48.21 C
|
| 283 |
+
ATOM 283 CB GLN A 39 118.416 12.673 -0.146 1.00 46.94 C
|
| 284 |
+
ATOM 284 CD GLN A 39 117.510 14.616 -1.492 1.00 49.85 C
|
| 285 |
+
ATOM 285 CG GLN A 39 118.705 14.037 -0.759 1.00 46.32 C
|
| 286 |
+
ATOM 286 N GLN A 39 120.606 12.189 0.856 1.00 47.99 N
|
| 287 |
+
ATOM 287 NE2 GLN A 39 117.725 15.723 -2.195 1.00 40.93 N
|
| 288 |
+
ATOM 288 O GLN A 39 117.792 11.360 2.793 1.00 47.32 O
|
| 289 |
+
ATOM 289 OE1 GLN A 39 116.402 14.074 -1.428 1.00 48.59 O
|
| 290 |
+
ATOM 290 C LEU A 40 118.814 8.808 3.534 1.00 51.33 C
|
| 291 |
+
ATOM 291 CA LEU A 40 118.388 8.821 2.070 1.00 51.33 C
|
| 292 |
+
ATOM 292 CB LEU A 40 118.909 7.567 1.364 1.00 50.52 C
|
| 293 |
+
ATOM 293 CD1 LEU A 40 116.854 6.137 1.496 1.00 47.81 C
|
| 294 |
+
ATOM 294 CD2 LEU A 40 119.109 5.068 1.231 1.00 48.87 C
|
| 295 |
+
ATOM 295 CG LEU A 40 118.336 6.231 1.842 1.00 50.67 C
|
| 296 |
+
ATOM 296 N LEU A 40 118.871 10.023 1.398 1.00 51.02 N
|
| 297 |
+
ATOM 297 O LEU A 40 118.013 8.485 4.415 1.00 50.99 O
|
| 298 |
+
ATOM 298 C LYS A 41 119.716 10.058 5.974 1.00 54.38 C
|
| 299 |
+
ATOM 299 CA LYS A 41 120.582 9.101 5.161 1.00 53.40 C
|
| 300 |
+
ATOM 300 CB LYS A 41 122.045 9.544 5.217 1.00 52.81 C
|
| 301 |
+
ATOM 301 CD LYS A 41 124.102 9.950 6.608 1.00 52.41 C
|
| 302 |
+
ATOM 302 CE LYS A 41 124.655 10.114 8.018 1.00 47.99 C
|
| 303 |
+
ATOM 303 CG LYS A 41 122.615 9.624 6.625 1.00 51.69 C
|
| 304 |
+
ATOM 304 N LYS A 41 120.123 9.022 3.777 1.00 53.80 N
|
| 305 |
+
ATOM 305 NZ LYS A 41 125.604 9.016 8.372 1.00 43.49 N
|
| 306 |
+
ATOM 306 O LYS A 41 119.342 9.754 7.109 1.00 53.89 O
|
| 307 |
+
ATOM 307 C ARG A 42 117.315 11.627 6.537 1.00 54.14 C
|
| 308 |
+
ATOM 308 CA ARG A 42 118.683 12.216 6.209 1.00 53.18 C
|
| 309 |
+
ATOM 309 CB ARG A 42 118.518 13.513 5.414 1.00 51.69 C
|
| 310 |
+
ATOM 310 CD ARG A 42 119.509 15.707 4.673 1.00 50.66 C
|
| 311 |
+
ATOM 311 CG ARG A 42 119.737 14.421 5.456 1.00 49.72 C
|
| 312 |
+
ATOM 312 CZ ARG A 42 120.852 17.632 3.892 1.00 48.08 C
|
| 313 |
+
ATOM 313 N ARG A 42 119.502 11.261 5.470 1.00 53.92 N
|
| 314 |
+
ATOM 314 NE ARG A 42 120.715 16.529 4.623 1.00 45.54 N
|
| 315 |
+
ATOM 315 NH1 ARG A 42 119.854 18.068 3.132 1.00 37.74 N
|
| 316 |
+
ATOM 316 NH2 ARG A 42 121.993 18.303 3.923 1.00 34.21 N
|
| 317 |
+
ATOM 317 O ARG A 42 116.807 11.802 7.646 1.00 53.33 O
|
| 318 |
+
ATOM 318 C LEU A 43 115.533 9.276 6.849 1.00 50.64 C
|
| 319 |
+
ATOM 319 CA LEU A 43 115.486 10.335 5.753 1.00 51.24 C
|
| 320 |
+
ATOM 320 CB LEU A 43 114.943 9.725 4.459 1.00 49.74 C
|
| 321 |
+
ATOM 321 CD1 LEU A 43 112.971 10.819 3.363 1.00 46.88 C
|
| 322 |
+
ATOM 322 CD2 LEU A 43 112.952 8.347 3.796 1.00 47.88 C
|
| 323 |
+
ATOM 323 CG LEU A 43 113.422 9.707 4.303 1.00 49.59 C
|
| 324 |
+
ATOM 324 N LEU A 43 116.808 10.912 5.531 1.00 50.72 N
|
| 325 |
+
ATOM 325 O LEU A 43 114.685 9.266 7.745 1.00 50.29 O
|
| 326 |
+
ATOM 326 C VAL A 44 116.764 7.930 9.116 1.00 54.05 C
|
| 327 |
+
ATOM 327 CA VAL A 44 116.598 7.313 7.729 1.00 53.47 C
|
| 328 |
+
ATOM 328 CB VAL A 44 117.787 6.377 7.416 1.00 52.80 C
|
| 329 |
+
ATOM 329 CG1 VAL A 44 118.073 5.453 8.599 1.00 50.54 C
|
| 330 |
+
ATOM 330 CG2 VAL A 44 117.506 5.562 6.155 1.00 51.78 C
|
| 331 |
+
ATOM 331 N VAL A 44 116.470 8.369 6.730 1.00 53.56 N
|
| 332 |
+
ATOM 332 O VAL A 44 116.206 7.431 10.095 1.00 53.99 O
|
| 333 |
+
ATOM 333 C ASP A 45 116.433 10.228 11.086 1.00 56.01 C
|
| 334 |
+
ATOM 334 CA ASP A 45 117.736 9.696 10.491 1.00 55.00 C
|
| 335 |
+
ATOM 335 CB ASP A 45 118.753 10.832 10.351 1.00 53.34 C
|
| 336 |
+
ATOM 336 CG ASP A 45 120.175 10.335 10.162 1.00 52.15 C
|
| 337 |
+
ATOM 337 N ASP A 45 117.503 9.056 9.201 1.00 55.54 N
|
| 338 |
+
ATOM 338 O ASP A 45 116.339 10.440 12.296 1.00 55.72 O
|
| 339 |
+
ATOM 339 OD1 ASP A 45 120.443 9.140 10.418 1.00 52.80 O
|
| 340 |
+
ATOM 340 OD2 ASP A 45 121.036 11.144 9.756 1.00 52.76 O
|
| 341 |
+
ATOM 341 C THR A 46 113.274 9.827 11.286 1.00 57.06 C
|
| 342 |
+
ATOM 342 CA THR A 46 114.159 10.969 10.797 1.00 57.25 C
|
| 343 |
+
ATOM 343 CB THR A 46 113.404 11.789 9.734 1.00 55.13 C
|
| 344 |
+
ATOM 344 CG2 THR A 46 114.271 12.920 9.192 1.00 52.81 C
|
| 345 |
+
ATOM 345 N THR A 46 115.420 10.458 10.271 1.00 57.48 N
|
| 346 |
+
ATOM 346 O THR A 46 112.248 10.062 11.929 1.00 56.21 O
|
| 347 |
+
ATOM 347 OG1 THR A 46 113.029 10.927 8.652 1.00 50.84 O
|
| 348 |
+
ATOM 348 C LEU A 47 112.864 7.210 12.723 1.00 55.29 C
|
| 349 |
+
ATOM 349 CA LEU A 47 112.750 7.540 11.238 1.00 54.71 C
|
| 350 |
+
ATOM 350 CB LEU A 47 113.102 6.307 10.402 1.00 52.67 C
|
| 351 |
+
ATOM 351 CD1 LEU A 47 113.433 5.202 8.175 1.00 50.22 C
|
| 352 |
+
ATOM 352 CD2 LEU A 47 111.372 6.570 8.601 1.00 51.44 C
|
| 353 |
+
ATOM 353 CG LEU A 47 112.860 6.419 8.895 1.00 52.17 C
|
| 354 |
+
ATOM 354 N LEU A 47 113.617 8.660 10.887 1.00 54.47 N
|
| 355 |
+
ATOM 355 O LEU A 47 113.896 7.473 13.345 1.00 55.56 O
|
| 356 |
+
ATOM 356 C PRO A 48 112.998 5.127 14.865 1.00 59.73 C
|
| 357 |
+
ATOM 357 CA PRO A 48 111.916 6.195 14.727 1.00 58.66 C
|
| 358 |
+
ATOM 358 CB PRO A 48 110.531 5.609 15.011 1.00 55.96 C
|
| 359 |
+
ATOM 359 CD PRO A 48 110.471 6.575 12.781 1.00 54.92 C
|
| 360 |
+
ATOM 360 CG PRO A 48 109.639 6.217 13.979 1.00 54.02 C
|
| 361 |
+
ATOM 361 N PRO A 48 111.793 6.704 13.360 1.00 59.26 N
|
| 362 |
+
ATOM 362 O PRO A 48 113.268 4.390 13.914 1.00 58.72 O
|
| 363 |
+
ATOM 363 C GLN A 49 114.384 2.753 16.008 1.00 61.08 C
|
| 364 |
+
ATOM 364 CA GLN A 49 114.775 4.186 16.355 1.00 60.77 C
|
| 365 |
+
ATOM 365 CB GLN A 49 115.176 4.280 17.828 1.00 57.78 C
|
| 366 |
+
ATOM 366 CD GLN A 49 116.875 3.675 19.604 1.00 56.34 C
|
| 367 |
+
ATOM 367 CG GLN A 49 116.379 3.421 18.193 1.00 55.36 C
|
| 368 |
+
ATOM 368 N GLN A 49 113.687 5.114 16.060 1.00 60.93 N
|
| 369 |
+
ATOM 369 NE2 GLN A 49 118.002 3.065 19.955 1.00 47.91 N
|
| 370 |
+
ATOM 370 O GLN A 49 115.183 2.006 15.439 1.00 61.22 O
|
| 371 |
+
ATOM 371 OE1 GLN A 49 116.252 4.416 20.372 1.00 56.60 O
|
| 372 |
+
ATOM 372 C GLU A 50 112.679 0.692 14.676 1.00 58.38 C
|
| 373 |
+
ATOM 373 CA GLU A 50 112.702 1.039 16.161 1.00 60.27 C
|
| 374 |
+
ATOM 374 CB GLU A 50 111.314 0.827 16.773 1.00 56.38 C
|
| 375 |
+
ATOM 375 CD GLU A 50 109.568 -0.833 17.578 1.00 54.96 C
|
| 376 |
+
ATOM 376 CG GLU A 50 110.921 -0.637 16.913 1.00 53.63 C
|
| 377 |
+
ATOM 377 N GLU A 50 113.153 2.410 16.376 1.00 60.18 N
|
| 378 |
+
ATOM 378 O GLU A 50 113.058 -0.415 14.285 1.00 56.87 O
|
| 379 |
+
ATOM 379 OE1 GLU A 50 108.943 0.170 17.990 1.00 53.94 O
|
| 380 |
+
ATOM 380 OE2 GLU A 50 109.131 -2.001 17.690 1.00 51.63 O
|
| 381 |
+
ATOM 381 C THR A 51 113.513 1.364 11.849 1.00 55.99 C
|
| 382 |
+
ATOM 382 CA THR A 51 112.102 1.469 12.421 1.00 55.09 C
|
| 383 |
+
ATOM 383 CB THR A 51 111.352 2.626 11.735 1.00 54.28 C
|
| 384 |
+
ATOM 384 CG2 THR A 51 111.224 2.385 10.235 1.00 51.83 C
|
| 385 |
+
ATOM 385 N THR A 51 112.142 1.648 13.868 1.00 56.60 N
|
| 386 |
+
ATOM 386 O THR A 51 113.775 0.534 10.977 1.00 54.90 O
|
| 387 |
+
ATOM 387 OG1 THR A 51 110.041 2.740 12.302 1.00 50.43 O
|
| 388 |
+
ATOM 388 C ARG A 52 116.508 0.763 12.215 1.00 55.41 C
|
| 389 |
+
ATOM 389 CA ARG A 52 115.894 2.132 11.944 1.00 55.11 C
|
| 390 |
+
ATOM 390 CB ARG A 52 116.714 3.221 12.640 1.00 54.12 C
|
| 391 |
+
ATOM 391 CD ARG A 52 117.421 5.638 12.655 1.00 53.76 C
|
| 392 |
+
ATOM 392 CG ARG A 52 116.383 4.631 12.180 1.00 52.77 C
|
| 393 |
+
ATOM 393 CZ ARG A 52 117.359 6.974 14.735 1.00 49.22 C
|
| 394 |
+
ATOM 394 N ARG A 52 114.503 2.180 12.382 1.00 55.39 N
|
| 395 |
+
ATOM 395 NE ARG A 52 117.389 5.802 14.105 1.00 48.57 N
|
| 396 |
+
ATOM 396 NH1 ARG A 52 117.357 8.112 14.050 1.00 38.81 N
|
| 397 |
+
ATOM 397 NH2 ARG A 52 117.332 7.008 16.059 1.00 34.44 N
|
| 398 |
+
ATOM 398 O ARG A 52 117.192 0.201 11.357 1.00 55.23 O
|
| 399 |
+
ATOM 399 C ILE A 53 116.300 -2.113 12.830 1.00 56.40 C
|
| 400 |
+
ATOM 400 CA ILE A 53 116.845 -1.026 13.752 1.00 55.54 C
|
| 401 |
+
ATOM 401 CB ILE A 53 116.487 -1.342 15.222 1.00 53.26 C
|
| 402 |
+
ATOM 402 CD1 ILE A 53 116.850 -0.547 17.631 1.00 46.87 C
|
| 403 |
+
ATOM 403 CG1 ILE A 53 117.254 -0.411 16.170 1.00 45.96 C
|
| 404 |
+
ATOM 404 CG2 ILE A 53 116.776 -2.811 15.545 1.00 48.38 C
|
| 405 |
+
ATOM 405 N ILE A 53 116.324 0.274 13.343 1.00 56.78 N
|
| 406 |
+
ATOM 406 O ILE A 53 117.037 -3.010 12.413 1.00 55.28 O
|
| 407 |
+
ATOM 407 C ASN A 54 115.006 -3.000 10.261 1.00 53.43 C
|
| 408 |
+
ATOM 408 CA ASN A 54 114.385 -3.031 11.654 1.00 53.34 C
|
| 409 |
+
ATOM 409 CB ASN A 54 112.872 -2.818 11.565 1.00 51.92 C
|
| 410 |
+
ATOM 410 CG ASN A 54 112.147 -3.249 12.825 1.00 50.37 C
|
| 411 |
+
ATOM 411 N ASN A 54 114.991 -2.036 12.533 1.00 54.17 N
|
| 412 |
+
ATOM 412 ND2 ASN A 54 110.931 -2.747 13.010 1.00 45.49 N
|
| 413 |
+
ATOM 413 O ASN A 54 115.260 -4.050 9.668 1.00 52.17 O
|
| 414 |
+
ATOM 414 OD1 ASN A 54 112.675 -4.024 13.626 1.00 50.51 O
|
| 415 |
+
ATOM 415 C ILE A 55 117.262 -2.241 8.415 1.00 54.20 C
|
| 416 |
+
ATOM 416 CA ILE A 55 115.865 -1.625 8.402 1.00 53.92 C
|
| 417 |
+
ATOM 417 CB ILE A 55 115.939 -0.134 8.003 1.00 53.20 C
|
| 418 |
+
ATOM 418 CD1 ILE A 55 114.493 1.898 7.416 1.00 49.89 C
|
| 419 |
+
ATOM 419 CG1 ILE A 55 114.545 0.394 7.647 1.00 50.37 C
|
| 420 |
+
ATOM 420 CG2 ILE A 55 116.914 0.065 6.839 1.00 51.59 C
|
| 421 |
+
ATOM 421 N ILE A 55 115.237 -1.798 9.708 1.00 54.37 N
|
| 422 |
+
ATOM 422 O ILE A 55 117.661 -2.911 7.460 1.00 53.38 O
|
| 423 |
+
ATOM 423 C VAL A 56 119.343 -4.031 9.630 1.00 52.19 C
|
| 424 |
+
ATOM 424 CA VAL A 56 119.417 -2.506 9.637 1.00 51.53 C
|
| 425 |
+
ATOM 425 CB VAL A 56 120.106 -2.012 10.929 1.00 50.78 C
|
| 426 |
+
ATOM 426 CG1 VAL A 56 121.389 -2.800 11.191 1.00 45.43 C
|
| 427 |
+
ATOM 427 CG2 VAL A 56 120.404 -0.516 10.836 1.00 47.56 C
|
| 428 |
+
ATOM 428 N VAL A 56 118.077 -1.945 9.497 1.00 52.02 N
|
| 429 |
+
ATOM 429 O VAL A 56 120.120 -4.694 8.938 1.00 51.29 O
|
| 430 |
+
ATOM 430 C LYS A 57 118.030 -6.664 9.218 1.00 53.95 C
|
| 431 |
+
ATOM 431 CA LYS A 57 118.375 -6.038 10.567 1.00 53.15 C
|
| 432 |
+
ATOM 432 CB LYS A 57 117.316 -6.412 11.605 1.00 52.39 C
|
| 433 |
+
ATOM 433 CD LYS A 57 116.680 -6.629 14.031 1.00 50.68 C
|
| 434 |
+
ATOM 434 CE LYS A 57 117.119 -6.410 15.472 1.00 48.43 C
|
| 435 |
+
ATOM 435 CG LYS A 57 117.757 -6.195 13.045 1.00 50.35 C
|
| 436 |
+
ATOM 436 N LYS A 57 118.497 -4.588 10.458 1.00 54.49 N
|
| 437 |
+
ATOM 437 NZ LYS A 57 116.026 -6.730 16.439 1.00 45.33 N
|
| 438 |
+
ATOM 438 O LYS A 57 118.576 -7.707 8.854 1.00 52.61 O
|
| 439 |
+
ATOM 439 C LEU A 58 117.870 -6.456 6.241 1.00 49.68 C
|
| 440 |
+
ATOM 440 CA LEU A 58 116.699 -6.480 7.218 1.00 49.96 C
|
| 441 |
+
ATOM 441 CB LEU A 58 115.546 -5.634 6.672 1.00 48.80 C
|
| 442 |
+
ATOM 442 CD1 LEU A 58 114.173 -7.423 5.580 1.00 45.44 C
|
| 443 |
+
ATOM 443 CD2 LEU A 58 113.978 -5.045 4.803 1.00 46.56 C
|
| 444 |
+
ATOM 444 CG LEU A 58 114.915 -6.110 5.363 1.00 48.12 C
|
| 445 |
+
ATOM 445 N LEU A 58 117.109 -5.999 8.533 1.00 50.18 N
|
| 446 |
+
ATOM 446 O LEU A 58 118.087 -7.419 5.501 1.00 49.01 O
|
| 447 |
+
ATOM 447 C THR A 59 120.702 -6.310 5.673 1.00 51.28 C
|
| 448 |
+
ATOM 448 CA THR A 59 119.698 -5.205 5.349 1.00 50.64 C
|
| 449 |
+
ATOM 449 CB THR A 59 120.371 -3.831 5.521 1.00 50.20 C
|
| 450 |
+
ATOM 450 CG2 THR A 59 121.544 -3.669 4.560 1.00 48.33 C
|
| 451 |
+
ATOM 451 N THR A 59 118.512 -5.322 6.189 1.00 51.22 N
|
| 452 |
+
ATOM 452 O THR A 59 121.270 -6.924 4.767 1.00 50.39 O
|
| 453 |
+
ATOM 453 OG1 THR A 59 119.411 -2.799 5.262 1.00 44.62 O
|
| 454 |
+
ATOM 454 C GLU A 60 121.503 -8.880 6.793 1.00 49.61 C
|
| 455 |
+
ATOM 455 CA GLU A 60 121.948 -7.526 7.336 1.00 49.60 C
|
| 456 |
+
ATOM 456 CB GLU A 60 122.065 -7.583 8.862 1.00 48.34 C
|
| 457 |
+
ATOM 457 CD GLU A 60 123.337 -6.853 10.935 1.00 50.39 C
|
| 458 |
+
ATOM 458 CG GLU A 60 123.247 -6.804 9.418 1.00 47.28 C
|
| 459 |
+
ATOM 459 N GLU A 60 121.029 -6.467 6.931 1.00 49.57 N
|
| 460 |
+
ATOM 460 O GLU A 60 122.326 -9.663 6.313 1.00 48.73 O
|
| 461 |
+
ATOM 461 OE1 GLU A 60 122.414 -7.398 11.581 1.00 48.83 O
|
| 462 |
+
ATOM 462 OE2 GLU A 60 124.338 -6.340 11.482 1.00 45.98 O
|
| 463 |
+
ATOM 463 C LYS A 61 119.863 -10.645 5.014 1.00 46.76 C
|
| 464 |
+
ATOM 464 CA LYS A 61 119.698 -10.486 6.523 1.00 46.76 C
|
| 465 |
+
ATOM 465 CB LYS A 61 118.224 -10.628 6.906 1.00 45.51 C
|
| 466 |
+
ATOM 466 CD LYS A 61 116.517 -11.509 8.533 1.00 46.53 C
|
| 467 |
+
ATOM 467 CE LYS A 61 116.286 -12.112 9.913 1.00 39.78 C
|
| 468 |
+
ATOM 468 CG LYS A 61 117.997 -11.273 8.266 1.00 43.93 C
|
| 469 |
+
ATOM 469 N LYS A 61 120.224 -9.202 6.977 1.00 47.19 N
|
| 470 |
+
ATOM 470 NZ LYS A 61 114.839 -12.387 10.162 1.00 38.73 N
|
| 471 |
+
ATOM 471 O LYS A 61 120.219 -11.723 4.533 1.00 45.10 O
|
| 472 |
+
ATOM 472 C ILE A 62 121.155 -9.829 2.548 1.00 45.76 C
|
| 473 |
+
ATOM 473 CA ILE A 62 119.689 -9.543 2.865 1.00 45.56 C
|
| 474 |
+
ATOM 474 CB ILE A 62 119.255 -8.200 2.236 1.00 44.87 C
|
| 475 |
+
ATOM 475 CD1 ILE A 62 117.241 -6.647 1.925 1.00 40.81 C
|
| 476 |
+
ATOM 476 CG1 ILE A 62 117.736 -8.026 2.339 1.00 40.13 C
|
| 477 |
+
ATOM 477 CG2 ILE A 62 119.719 -8.111 0.778 1.00 41.50 C
|
| 478 |
+
ATOM 478 N ILE A 62 119.487 -9.546 4.309 1.00 46.09 N
|
| 479 |
+
ATOM 479 O ILE A 62 121.460 -10.655 1.684 1.00 44.42 O
|
| 480 |
+
ATOM 480 C LEU A 63 124.088 -10.556 3.291 1.00 41.73 C
|
| 481 |
+
ATOM 481 CA LEU A 63 123.547 -9.163 2.987 1.00 41.67 C
|
| 482 |
+
ATOM 482 CB LEU A 63 124.286 -8.120 3.827 1.00 40.58 C
|
| 483 |
+
ATOM 483 CD1 LEU A 63 124.724 -5.732 4.456 1.00 36.15 C
|
| 484 |
+
ATOM 484 CD2 LEU A 63 124.642 -6.396 2.037 1.00 38.39 C
|
| 485 |
+
ATOM 485 CG LEU A 63 124.079 -6.657 3.430 1.00 39.27 C
|
| 486 |
+
ATOM 486 N LEU A 63 122.111 -9.098 3.238 1.00 41.82 N
|
| 487 |
+
ATOM 487 O LEU A 63 125.092 -10.977 2.711 1.00 40.26 O
|
| 488 |
+
ATOM 488 C THR A 64 123.353 -13.704 4.009 1.00 42.19 C
|
| 489 |
+
ATOM 489 CA THR A 64 124.081 -12.567 4.720 1.00 42.52 C
|
| 490 |
+
ATOM 490 CB THR A 64 123.957 -12.749 6.245 1.00 40.48 C
|
| 491 |
+
ATOM 491 CG2 THR A 64 124.769 -11.696 6.992 1.00 36.14 C
|
| 492 |
+
ATOM 492 N THR A 64 123.556 -11.273 4.298 1.00 42.24 N
|
| 493 |
+
ATOM 493 O THR A 64 123.619 -14.879 4.271 1.00 40.14 O
|
| 494 |
+
ATOM 494 OG1 THR A 64 122.581 -12.633 6.624 1.00 32.88 O
|
| 495 |
+
ATOM 495 C SER A 65 122.489 -15.187 1.559 1.00 38.67 C
|
| 496 |
+
ATOM 496 CA SER A 65 121.586 -14.431 2.527 1.00 39.74 C
|
| 497 |
+
ATOM 497 CB SER A 65 120.386 -13.857 1.774 1.00 36.76 C
|
| 498 |
+
ATOM 498 N SER A 65 122.316 -13.369 3.212 1.00 38.65 N
|
| 499 |
+
ATOM 499 O SER A 65 123.320 -14.583 0.877 1.00 37.48 O
|
| 500 |
+
ATOM 500 OG SER A 65 119.791 -14.843 0.947 1.00 30.57 O
|
| 501 |
+
ATOM 501 C PRO A 66 122.953 -16.914 -0.740 1.00 35.83 C
|
| 502 |
+
ATOM 502 CA PRO A 66 123.361 -17.240 0.695 1.00 35.97 C
|
| 503 |
+
ATOM 503 CB PRO A 66 123.001 -18.685 1.051 1.00 32.98 C
|
| 504 |
+
ATOM 504 CD PRO A 66 121.860 -17.116 2.518 1.00 33.16 C
|
| 505 |
+
ATOM 505 CG PRO A 66 122.091 -18.572 2.230 1.00 31.13 C
|
| 506 |
+
ATOM 506 N PRO A 66 122.621 -16.454 1.686 1.00 36.09 N
|
| 507 |
+
ATOM 507 O PRO A 66 123.715 -17.172 -1.676 1.00 33.04 O
|
| 508 |
+
ATOM 508 C LEU A 67 121.854 -14.928 -2.807 1.00 30.82 C
|
| 509 |
+
ATOM 509 CA LEU A 67 121.104 -16.162 -2.317 1.00 31.25 C
|
| 510 |
+
ATOM 510 CB LEU A 67 119.600 -15.883 -2.294 1.00 27.99 C
|
| 511 |
+
ATOM 511 CD1 LEU A 67 117.344 -16.740 -1.611 1.00 23.95 C
|
| 512 |
+
ATOM 512 CD2 LEU A 67 118.485 -17.688 -3.635 1.00 25.35 C
|
| 513 |
+
ATOM 513 CG LEU A 67 118.684 -17.108 -2.239 1.00 27.03 C
|
| 514 |
+
ATOM 514 N LEU A 67 121.570 -16.561 -0.993 1.00 30.91 N
|
| 515 |
+
ATOM 515 O LEU A 67 121.948 -14.692 -4.014 1.00 28.54 O
|
| 516 |
+
ATOM 516 C CYS A 68 124.727 -13.710 -2.718 1.00 29.64 C
|
| 517 |
+
ATOM 517 CA CYS A 68 123.356 -13.151 -2.355 1.00 31.74 C
|
| 518 |
+
ATOM 518 CB CYS A 68 123.496 -12.114 -1.241 1.00 27.78 C
|
| 519 |
+
ATOM 519 N CYS A 68 122.448 -14.218 -1.951 1.00 29.75 N
|
| 520 |
+
ATOM 520 O CYS A 68 125.668 -12.951 -2.955 1.00 27.48 O
|
| 521 |
+
ATOM 521 SG CYS A 68 121.984 -11.176 -0.927 1.00 19.86 S
|
| 522 |
+
TER 522 CYS A 68
|
| 523 |
+
ATOM 522 C ILE B 606 127.810 -8.800 -8.080 1.00 28.70 C
|
| 524 |
+
ATOM 523 CA ILE B 606 127.160 -10.045 -8.679 1.00 30.75 C
|
| 525 |
+
ATOM 524 CB ILE B 606 127.144 -11.191 -7.643 1.00 27.46 C
|
| 526 |
+
ATOM 525 CD1 ILE B 606 126.620 -13.686 -7.373 1.00 25.66 C
|
| 527 |
+
ATOM 526 CG1 ILE B 606 126.483 -12.440 -8.238 1.00 25.86 C
|
| 528 |
+
ATOM 527 CG2 ILE B 606 126.428 -10.752 -6.362 1.00 26.67 C
|
| 529 |
+
ATOM 528 N ILE B 606 127.868 -10.434 -9.894 1.00 28.25 N
|
| 530 |
+
ATOM 529 O ILE B 606 129.027 -8.760 -7.882 1.00 28.74 O
|
| 531 |
+
ATOM 530 C CYS B 607 128.005 -6.024 -6.409 1.00 30.16 C
|
| 532 |
+
ATOM 531 CA CYS B 607 127.748 -6.308 -7.883 1.00 34.04 C
|
| 533 |
+
ATOM 532 CB CYS B 607 126.937 -5.168 -8.498 1.00 29.53 C
|
| 534 |
+
ATOM 533 N CYS B 607 127.056 -7.580 -8.058 1.00 29.69 N
|
| 535 |
+
ATOM 534 O CYS B 607 127.069 -5.781 -5.646 1.00 29.38 O
|
| 536 |
+
ATOM 535 SG CYS B 607 127.919 -4.038 -9.508 1.00 20.28 S
|
| 537 |
+
ATOM 536 C PRO B 608 129.035 -4.783 -3.975 1.00 38.16 C
|
| 538 |
+
ATOM 537 CA PRO B 608 129.238 -6.280 -4.191 1.00 37.77 C
|
| 539 |
+
ATOM 538 CB PRO B 608 130.723 -6.645 -4.133 1.00 36.57 C
|
| 540 |
+
ATOM 539 CD PRO B 608 129.781 -7.295 -6.279 1.00 36.79 C
|
| 541 |
+
ATOM 540 CG PRO B 608 130.969 -7.444 -5.372 1.00 34.86 C
|
| 542 |
+
ATOM 541 N PRO B 608 128.834 -6.719 -5.529 1.00 38.15 N
|
| 543 |
+
ATOM 542 O PRO B 608 128.709 -4.353 -2.866 1.00 36.12 O
|
| 544 |
+
ATOM 543 C GLY B 609 127.740 -2.089 -4.569 1.00 38.68 C
|
| 545 |
+
ATOM 544 CA GLY B 609 129.138 -2.572 -4.908 1.00 37.57 C
|
| 546 |
+
ATOM 545 N GLY B 609 129.236 -4.020 -5.002 1.00 38.66 N
|
| 547 |
+
ATOM 546 O GLY B 609 127.575 -1.139 -3.801 1.00 36.76 O
|
| 548 |
+
ATOM 547 C PHE B 610 125.054 -2.509 -3.367 1.00 43.88 C
|
| 549 |
+
ATOM 548 CA PHE B 610 125.293 -2.266 -4.853 1.00 43.41 C
|
| 550 |
+
ATOM 549 CB PHE B 610 124.278 -3.057 -5.684 1.00 42.67 C
|
| 551 |
+
ATOM 550 CD1 PHE B 610 122.217 -1.613 -5.710 1.00 38.03 C
|
| 552 |
+
ATOM 551 CD2 PHE B 610 122.127 -3.706 -4.557 1.00 39.52 C
|
| 553 |
+
ATOM 552 CE1 PHE B 610 120.892 -1.361 -5.364 1.00 39.73 C
|
| 554 |
+
ATOM 553 CE2 PHE B 610 120.802 -3.460 -4.208 1.00 39.73 C
|
| 555 |
+
ATOM 554 CG PHE B 610 122.846 -2.786 -5.309 1.00 41.09 C
|
| 556 |
+
ATOM 555 CZ PHE B 610 120.186 -2.287 -4.612 1.00 40.70 C
|
| 557 |
+
ATOM 556 N PHE B 610 126.655 -2.632 -5.224 1.00 43.92 N
|
| 558 |
+
ATOM 557 O PHE B 610 124.461 -1.671 -2.684 1.00 42.51 O
|
| 559 |
+
ATOM 558 C LEU B 611 125.966 -3.108 -0.595 1.00 43.89 C
|
| 560 |
+
ATOM 559 CA LEU B 611 125.266 -4.120 -1.497 1.00 44.09 C
|
| 561 |
+
ATOM 560 CB LEU B 611 125.827 -5.521 -1.243 1.00 43.09 C
|
| 562 |
+
ATOM 561 CD1 LEU B 611 125.768 -7.985 -1.706 1.00 39.22 C
|
| 563 |
+
ATOM 562 CD2 LEU B 611 123.730 -6.830 -0.804 1.00 40.51 C
|
| 564 |
+
ATOM 563 CG LEU B 611 124.957 -6.693 -1.700 1.00 42.10 C
|
| 565 |
+
ATOM 564 N LEU B 611 125.417 -3.756 -2.902 1.00 43.76 N
|
| 566 |
+
ATOM 565 O LEU B 611 125.447 -2.752 0.465 1.00 42.40 O
|
| 567 |
+
ATOM 566 C GLN B 612 127.091 -0.395 -0.255 1.00 42.04 C
|
| 568 |
+
ATOM 567 CA GLN B 612 127.856 -1.716 -0.262 1.00 41.76 C
|
| 569 |
+
ATOM 568 CB GLN B 612 129.244 -1.515 -0.873 1.00 41.02 C
|
| 570 |
+
ATOM 569 CD GLN B 612 131.591 -2.418 -1.166 1.00 42.15 C
|
| 571 |
+
ATOM 570 CG GLN B 612 130.256 -2.576 -0.462 1.00 39.50 C
|
| 572 |
+
ATOM 571 N GLN B 612 127.120 -2.746 -0.987 1.00 42.03 N
|
| 573 |
+
ATOM 572 NE2 GLN B 612 132.499 -3.359 -0.932 1.00 35.50 N
|
| 574 |
+
ATOM 573 O GLN B 612 127.076 0.315 0.754 1.00 40.19 O
|
| 575 |
+
ATOM 574 OE1 GLN B 612 131.803 -1.460 -1.915 1.00 41.94 O
|
| 576 |
+
ATOM 575 C VAL B 613 124.495 0.951 -0.460 1.00 43.77 C
|
| 577 |
+
ATOM 576 CA VAL B 613 125.671 1.097 -1.422 1.00 43.15 C
|
| 578 |
+
ATOM 577 CB VAL B 613 125.160 1.430 -2.842 1.00 42.43 C
|
| 579 |
+
ATOM 578 CG1 VAL B 613 124.141 2.566 -2.796 1.00 37.95 C
|
| 580 |
+
ATOM 579 CG2 VAL B 613 126.328 1.793 -3.758 1.00 39.18 C
|
| 581 |
+
ATOM 580 N VAL B 613 126.471 -0.124 -1.414 1.00 43.80 N
|
| 582 |
+
ATOM 581 O VAL B 613 124.226 1.847 0.342 1.00 41.99 O
|
| 583 |
+
ATOM 582 C LEU B 614 123.077 -0.328 1.708 1.00 49.83 C
|
| 584 |
+
ATOM 583 CA LEU B 614 122.617 -0.393 0.256 1.00 49.74 C
|
| 585 |
+
ATOM 584 CB LEU B 614 121.924 -1.731 -0.013 1.00 49.11 C
|
| 586 |
+
ATOM 585 CD1 LEU B 614 119.674 -1.792 -1.117 1.00 46.08 C
|
| 587 |
+
ATOM 586 CD2 LEU B 614 120.032 -2.980 1.065 1.00 47.30 C
|
| 588 |
+
ATOM 587 CG LEU B 614 120.412 -1.771 0.217 1.00 48.63 C
|
| 589 |
+
ATOM 588 N LEU B 614 123.741 -0.207 -0.655 1.00 49.70 N
|
| 590 |
+
ATOM 589 O LEU B 614 122.445 0.331 2.536 1.00 49.20 O
|
| 591 |
+
ATOM 590 C GLU B 615 125.009 0.417 3.789 1.00 46.73 C
|
| 592 |
+
ATOM 591 CA GLU B 615 124.677 -1.022 3.406 1.00 46.28 C
|
| 593 |
+
ATOM 592 CB GLU B 615 125.929 -1.897 3.513 1.00 45.70 C
|
| 594 |
+
ATOM 593 CD GLU B 615 127.405 -3.334 4.999 1.00 47.39 C
|
| 595 |
+
ATOM 594 CG GLU B 615 126.211 -2.396 4.923 1.00 44.57 C
|
| 596 |
+
ATOM 595 N GLU B 615 124.115 -1.094 2.060 1.00 46.57 N
|
| 597 |
+
ATOM 596 O GLU B 615 124.712 0.852 4.904 1.00 45.49 O
|
| 598 |
+
ATOM 597 OE1 GLU B 615 128.058 -3.572 3.957 1.00 46.56 O
|
| 599 |
+
ATOM 598 OE2 GLU B 615 127.690 -3.836 6.109 1.00 43.21 O
|
| 600 |
+
ATOM 599 C ALA B 616 124.975 3.294 3.347 1.00 42.88 C
|
| 601 |
+
ATOM 600 CA ALA B 616 126.202 2.406 3.155 1.00 42.13 C
|
| 602 |
+
ATOM 601 CB ALA B 616 127.070 2.942 2.020 1.00 40.88 C
|
| 603 |
+
ATOM 602 N ALA B 616 125.812 1.024 2.890 1.00 42.92 N
|
| 604 |
+
ATOM 603 O ALA B 616 124.952 4.146 4.238 1.00 40.88 O
|
| 605 |
+
ATOM 604 C LEU B 617 122.146 3.655 3.864 1.00 44.37 C
|
| 606 |
+
ATOM 605 CA LEU B 617 122.866 3.848 2.534 1.00 44.11 C
|
| 607 |
+
ATOM 606 CB LEU B 617 121.912 3.547 1.374 1.00 42.79 C
|
| 608 |
+
ATOM 607 CD1 LEU B 617 121.520 3.476 -1.101 1.00 38.12 C
|
| 609 |
+
ATOM 608 CD2 LEU B 617 121.917 5.675 0.042 1.00 39.70 C
|
| 610 |
+
ATOM 609 CG LEU B 617 122.256 4.188 0.029 1.00 41.34 C
|
| 611 |
+
ATOM 610 N LEU B 617 124.049 2.998 2.455 1.00 44.34 N
|
| 612 |
+
ATOM 611 O LEU B 617 121.693 4.625 4.475 1.00 43.03 O
|
| 613 |
+
ATOM 612 C LEU B 618 121.941 2.278 6.689 1.00 44.07 C
|
| 614 |
+
ATOM 613 CA LEU B 618 121.202 2.162 5.360 1.00 43.99 C
|
| 615 |
+
ATOM 614 CB LEU B 618 120.592 0.765 5.222 1.00 42.73 C
|
| 616 |
+
ATOM 615 CD1 LEU B 618 119.226 -0.888 3.923 1.00 38.75 C
|
| 617 |
+
ATOM 616 CD2 LEU B 618 118.267 1.361 4.490 1.00 40.58 C
|
| 618 |
+
ATOM 617 CG LEU B 618 119.534 0.591 4.132 1.00 41.50 C
|
| 619 |
+
ATOM 618 N LEU B 618 122.096 2.442 4.242 1.00 44.02 N
|
| 620 |
+
ATOM 619 O LEU B 618 121.348 2.654 7.703 1.00 42.86 O
|
| 621 |
+
ATOM 620 C LEU B 619 124.628 3.346 8.257 1.00 39.47 C
|
| 622 |
+
ATOM 621 CA LEU B 619 124.000 1.977 8.022 1.00 38.76 C
|
| 623 |
+
ATOM 622 CB LEU B 619 125.084 0.895 8.041 1.00 36.86 C
|
| 624 |
+
ATOM 623 CD1 LEU B 619 125.773 -1.509 7.859 1.00 30.71 C
|
| 625 |
+
ATOM 624 CD2 LEU B 619 123.829 -0.869 9.310 1.00 33.63 C
|
| 626 |
+
ATOM 625 CG LEU B 619 124.596 -0.554 8.031 1.00 35.15 C
|
| 627 |
+
ATOM 626 N LEU B 619 123.271 1.947 6.759 1.00 39.42 N
|
| 628 |
+
ATOM 627 O LEU B 619 125.078 3.646 9.364 1.00 37.70 O
|
| 629 |
+
ATOM 628 C GLY B 620 126.367 5.877 7.543 1.00 38.27 C
|
| 630 |
+
ATOM 629 CA GLY B 620 124.862 5.699 7.595 1.00 37.29 C
|
| 631 |
+
ATOM 630 N GLY B 620 124.442 4.318 7.415 1.00 38.15 N
|
| 632 |
+
ATOM 631 O GLY B 620 126.889 6.916 7.951 1.00 35.63 O
|
| 633 |
+
ATOM 632 C SER B 621 129.082 5.884 5.885 1.00 35.04 C
|
| 634 |
+
ATOM 633 CA SER B 621 128.575 5.189 7.145 1.00 33.93 C
|
| 635 |
+
ATOM 634 CB SER B 621 129.340 3.883 7.359 1.00 32.02 C
|
| 636 |
+
ATOM 635 N SER B 621 127.141 4.937 7.068 1.00 34.84 N
|
| 637 |
+
ATOM 636 O SER B 621 128.937 5.360 4.779 1.00 33.25 O
|
| 638 |
+
ATOM 637 OG SER B 621 129.453 3.161 6.144 1.00 29.09 O
|
| 639 |
+
ATOM 638 C GLU B 622 130.751 7.545 4.032 1.00 30.87 C
|
| 640 |
+
ATOM 639 CA GLU B 622 129.523 8.154 4.703 1.00 32.25 C
|
| 641 |
+
ATOM 640 CB GLU B 622 129.871 9.524 5.292 1.00 28.39 C
|
| 642 |
+
ATOM 641 CD GLU B 622 129.213 11.964 5.546 1.00 32.65 C
|
| 643 |
+
ATOM 642 CG GLU B 622 128.816 10.590 5.032 1.00 27.50 C
|
| 644 |
+
ATOM 643 N GLU B 622 128.993 7.271 5.737 1.00 30.91 N
|
| 645 |
+
ATOM 644 O GLU B 622 130.957 7.716 2.829 1.00 29.12 O
|
| 646 |
+
ATOM 645 OE1 GLU B 622 130.297 12.093 6.159 1.00 35.51 O
|
| 647 |
+
ATOM 646 OE2 GLU B 622 128.434 12.921 5.335 1.00 29.25 O
|
| 648 |
+
ATOM 647 C SER B 623 132.824 5.472 3.307 1.00 33.41 C
|
| 649 |
+
ATOM 648 CA SER B 623 132.996 6.591 4.328 1.00 33.54 C
|
| 650 |
+
ATOM 649 CB SER B 623 133.909 6.122 5.462 1.00 29.82 C
|
| 651 |
+
ATOM 650 N SER B 623 131.708 7.029 4.856 1.00 33.39 N
|
| 652 |
+
ATOM 651 O SER B 623 133.624 5.343 2.378 1.00 31.06 O
|
| 653 |
+
ATOM 652 OG SER B 623 133.181 5.366 6.413 1.00 24.70 O
|
| 654 |
+
ATOM 653 C ASN B 624 130.810 4.034 1.098 1.00 35.21 C
|
| 655 |
+
ATOM 654 CA ASN B 624 131.455 3.664 2.431 1.00 35.46 C
|
| 656 |
+
ATOM 655 CB ASN B 624 130.638 2.579 3.135 1.00 33.11 C
|
| 657 |
+
ATOM 656 CG ASN B 624 131.505 1.599 3.900 1.00 31.05 C
|
| 658 |
+
ATOM 657 N ASN B 624 131.607 4.831 3.294 1.00 35.11 N
|
| 659 |
+
ATOM 658 ND2 ASN B 624 130.878 0.778 4.735 1.00 24.77 N
|
| 660 |
+
ATOM 659 O ASN B 624 131.000 3.339 0.099 1.00 33.47 O
|
| 661 |
+
ATOM 660 OD1 ASN B 624 132.728 1.580 3.743 1.00 30.92 O
|
| 662 |
+
ATOM 661 C TYR B 625 130.644 5.564 -1.520 1.00 34.53 C
|
| 663 |
+
ATOM 662 CA TYR B 625 129.638 5.570 -0.375 1.00 35.62 C
|
| 664 |
+
ATOM 663 CB TYR B 625 128.933 6.928 -0.305 1.00 34.10 C
|
| 665 |
+
ATOM 664 CD1 TYR B 625 126.459 6.469 -0.529 1.00 30.29 C
|
| 666 |
+
ATOM 665 CD2 TYR B 625 127.292 7.186 1.592 1.00 32.71 C
|
| 667 |
+
ATOM 666 CE1 TYR B 625 125.170 6.406 -0.010 1.00 29.75 C
|
| 668 |
+
ATOM 667 CE2 TYR B 625 126.007 7.128 2.122 1.00 33.08 C
|
| 669 |
+
ATOM 668 CG TYR B 625 127.537 6.860 0.263 1.00 33.69 C
|
| 670 |
+
ATOM 669 CZ TYR B 625 124.955 6.736 1.315 1.00 30.67 C
|
| 671 |
+
ATOM 670 N TYR B 625 130.289 5.265 0.894 1.00 34.54 N
|
| 672 |
+
ATOM 671 O TYR B 625 130.414 4.930 -2.553 1.00 33.87 O
|
| 673 |
+
ATOM 672 OH TYR B 625 123.680 6.676 1.834 1.00 21.40 O
|
| 674 |
+
ATOM 673 C GLU B 626 133.131 5.343 -2.897 1.00 32.24 C
|
| 675 |
+
ATOM 674 CA GLU B 626 132.489 6.663 -2.477 1.00 32.60 C
|
| 676 |
+
ATOM 675 CB GLU B 626 133.572 7.668 -2.077 1.00 29.73 C
|
| 677 |
+
ATOM 676 CD GLU B 626 134.543 9.996 -2.383 1.00 33.46 C
|
| 678 |
+
ATOM 677 CG GLU B 626 133.471 9.002 -2.803 1.00 28.64 C
|
| 679 |
+
ATOM 678 N GLU B 626 131.542 6.464 -1.385 1.00 32.30 N
|
| 680 |
+
ATOM 679 O GLU B 626 133.267 5.064 -4.091 1.00 30.14 O
|
| 681 |
+
ATOM 680 OE1 GLU B 626 135.326 9.689 -1.456 1.00 36.75 O
|
| 682 |
+
ATOM 681 OE2 GLU B 626 134.598 11.091 -2.985 1.00 32.01 O
|
| 683 |
+
ATOM 682 C ALA B 627 133.168 2.268 -2.846 1.00 37.57 C
|
| 684 |
+
ATOM 683 CA ALA B 627 134.164 3.264 -2.260 1.00 36.83 C
|
| 685 |
+
ATOM 684 CB ALA B 627 134.821 2.682 -1.011 1.00 35.35 C
|
| 686 |
+
ATOM 685 N ALA B 627 133.515 4.535 -1.950 1.00 37.72 N
|
| 687 |
+
ATOM 686 O ALA B 627 133.513 1.485 -3.733 1.00 35.49 O
|
| 688 |
+
ATOM 687 C ALA B 628 130.558 1.778 -4.307 1.00 38.19 C
|
| 689 |
+
ATOM 688 CA ALA B 628 130.943 1.380 -2.885 1.00 36.81 C
|
| 690 |
+
ATOM 689 CB ALA B 628 129.706 1.363 -1.989 1.00 36.70 C
|
| 691 |
+
ATOM 690 N ALA B 628 131.951 2.286 -2.342 1.00 38.20 N
|
| 692 |
+
ATOM 691 O ALA B 628 130.205 0.923 -5.123 1.00 36.39 O
|
| 693 |
+
ATOM 692 C LEU B 629 131.145 3.355 -7.073 1.00 35.96 C
|
| 694 |
+
ATOM 693 CA LEU B 629 130.070 3.457 -5.995 1.00 35.77 C
|
| 695 |
+
ATOM 694 CB LEU B 629 129.562 4.898 -5.899 1.00 34.39 C
|
| 696 |
+
ATOM 695 CD1 LEU B 629 128.077 6.591 -4.797 1.00 29.08 C
|
| 697 |
+
ATOM 696 CD2 LEU B 629 127.075 4.560 -5.880 1.00 32.27 C
|
| 698 |
+
ATOM 697 CG LEU B 629 128.270 5.111 -5.109 1.00 33.66 C
|
| 699 |
+
ATOM 698 N LEU B 629 130.583 3.009 -4.706 1.00 35.74 N
|
| 700 |
+
ATOM 699 O LEU B 629 130.837 3.385 -8.267 1.00 34.70 O
|
| 701 |
+
ATOM 700 C LYS B 630 133.414 2.817 -8.984 1.00 35.31 C
|
| 702 |
+
ATOM 701 CA LYS B 630 133.414 3.757 -7.781 1.00 35.42 C
|
| 703 |
+
ATOM 702 CB LYS B 630 134.801 3.786 -7.138 1.00 32.01 C
|
| 704 |
+
ATOM 703 CD LYS B 630 136.671 5.163 -6.165 1.00 34.73 C
|
| 705 |
+
ATOM 704 CE LYS B 630 137.108 6.548 -5.707 1.00 25.91 C
|
| 706 |
+
ATOM 705 CG LYS B 630 135.223 5.160 -6.639 1.00 30.44 C
|
| 707 |
+
ATOM 706 N LYS B 630 132.404 3.359 -6.805 1.00 35.31 N
|
| 708 |
+
ATOM 707 NZ LYS B 630 138.522 6.550 -5.226 1.00 26.74 N
|
| 709 |
+
ATOM 708 O LYS B 630 133.511 3.266 -10.129 1.00 33.05 O
|
| 710 |
+
ATOM 709 C PRO B 631 131.808 0.238 -10.616 1.00 35.92 C
|
| 711 |
+
ATOM 710 CA PRO B 631 133.176 0.699 -10.120 1.00 36.57 C
|
| 712 |
+
ATOM 711 CB PRO B 631 134.088 -0.498 -9.841 1.00 32.60 C
|
| 713 |
+
ATOM 712 CD PRO B 631 133.645 0.754 -7.804 1.00 34.38 C
|
| 714 |
+
ATOM 713 CG PRO B 631 134.392 -0.414 -8.380 1.00 30.23 C
|
| 715 |
+
ATOM 714 N PRO B 631 133.110 1.381 -8.826 1.00 35.72 N
|
| 716 |
+
ATOM 715 O PRO B 631 131.704 -0.792 -11.286 1.00 34.38 O
|
| 717 |
+
ATOM 716 C PHE B 632 129.500 0.862 -12.613 1.00 34.95 C
|
| 718 |
+
ATOM 717 CA PHE B 632 129.495 0.561 -11.119 1.00 35.90 C
|
| 719 |
+
ATOM 718 CB PHE B 632 128.295 1.238 -10.451 1.00 33.42 C
|
| 720 |
+
ATOM 719 CD1 PHE B 632 127.204 -0.433 -8.921 1.00 29.58 C
|
| 721 |
+
ATOM 720 CD2 PHE B 632 128.471 1.345 -7.947 1.00 32.73 C
|
| 722 |
+
ATOM 721 CE1 PHE B 632 126.914 -0.929 -7.652 1.00 30.68 C
|
| 723 |
+
ATOM 722 CE2 PHE B 632 128.184 0.856 -6.674 1.00 33.12 C
|
| 724 |
+
ATOM 723 CG PHE B 632 127.984 0.706 -9.079 1.00 32.10 C
|
| 725 |
+
ATOM 724 CZ PHE B 632 127.405 -0.280 -6.529 1.00 30.80 C
|
| 726 |
+
ATOM 725 N PHE B 632 130.742 0.996 -10.500 1.00 34.84 N
|
| 727 |
+
ATOM 726 O PHE B 632 129.964 1.923 -13.037 1.00 34.16 O
|
| 728 |
+
ATOM 727 C ASN B 633 127.403 -0.201 -14.611 1.00 35.60 C
|
| 729 |
+
ATOM 728 CA ASN B 633 128.925 -0.211 -14.712 1.00 36.12 C
|
| 730 |
+
ATOM 729 CB ASN B 633 129.394 -1.400 -15.553 1.00 33.30 C
|
| 731 |
+
ATOM 730 CG ASN B 633 129.201 -1.176 -17.040 1.00 32.08 C
|
| 732 |
+
ATOM 731 N ASN B 633 129.550 -0.238 -13.394 1.00 35.43 N
|
| 733 |
+
ATOM 732 ND2 ASN B 633 129.769 -2.060 -17.852 1.00 20.17 N
|
| 734 |
+
ATOM 733 O ASN B 633 126.798 -1.187 -14.185 1.00 34.29 O
|
| 735 |
+
ATOM 734 OD1 ASN B 633 128.548 -0.215 -17.456 1.00 29.81 O
|
| 736 |
+
ATOM 735 C PRO B 634 124.307 0.312 -14.653 1.00 36.54 C
|
| 737 |
+
ATOM 736 CA PRO B 634 125.305 1.273 -14.011 1.00 36.65 C
|
| 738 |
+
ATOM 737 CB PRO B 634 125.071 2.707 -14.496 1.00 34.03 C
|
| 739 |
+
ATOM 738 CD PRO B 634 127.304 1.941 -15.081 1.00 37.16 C
|
| 740 |
+
ATOM 739 CG PRO B 634 126.342 3.090 -15.183 1.00 32.04 C
|
| 741 |
+
ATOM 740 N PRO B 634 126.688 1.003 -14.412 1.00 36.44 N
|
| 742 |
+
ATOM 741 O PRO B 634 123.400 -0.184 -13.980 1.00 34.83 O
|
| 743 |
+
ATOM 742 C ALA B 635 123.176 -2.131 -16.233 1.00 36.94 C
|
| 744 |
+
ATOM 743 CA ALA B 635 123.246 -0.634 -16.521 1.00 36.21 C
|
| 745 |
+
ATOM 744 CB ALA B 635 123.299 -0.386 -18.026 1.00 34.14 C
|
| 746 |
+
ATOM 745 N ALA B 635 124.400 -0.026 -15.864 1.00 37.07 N
|
| 747 |
+
ATOM 746 O ALA B 635 122.127 -2.647 -15.841 1.00 34.99 O
|
| 748 |
+
ATOM 747 C SER B 636 124.197 -4.703 -14.744 1.00 40.62 C
|
| 749 |
+
ATOM 748 CA SER B 636 124.151 -4.360 -16.229 1.00 40.38 C
|
| 750 |
+
ATOM 749 CB SER B 636 125.311 -5.041 -16.955 1.00 38.45 C
|
| 751 |
+
ATOM 750 N SER B 636 124.194 -2.916 -16.439 1.00 40.82 N
|
| 752 |
+
ATOM 751 O SER B 636 123.486 -5.599 -14.287 1.00 38.36 O
|
| 753 |
+
ATOM 752 OG SER B 636 126.556 -4.591 -16.449 1.00 33.38 O
|
| 754 |
+
ATOM 753 C ASP B 637 123.852 -3.891 -11.800 1.00 42.16 C
|
| 755 |
+
ATOM 754 CA ASP B 637 125.141 -4.288 -12.517 1.00 41.99 C
|
| 756 |
+
ATOM 755 CB ASP B 637 126.329 -3.532 -11.920 1.00 40.90 C
|
| 757 |
+
ATOM 756 CG ASP B 637 127.667 -4.169 -12.253 1.00 39.09 C
|
| 758 |
+
ATOM 757 N ASP B 637 125.043 -4.038 -13.952 1.00 42.25 N
|
| 759 |
+
ATOM 758 O ASP B 637 123.362 -4.623 -10.939 1.00 40.50 O
|
| 760 |
+
ATOM 759 OD1 ASP B 637 127.692 -5.335 -12.700 1.00 39.15 O
|
| 761 |
+
ATOM 760 OD2 ASP B 637 128.705 -3.500 -12.064 1.00 35.76 O
|
| 762 |
+
ATOM 761 C LEU B 638 120.799 -3.325 -11.891 1.00 39.45 C
|
| 763 |
+
ATOM 762 CA LEU B 638 121.969 -2.410 -11.547 1.00 39.69 C
|
| 764 |
+
ATOM 763 CB LEU B 638 121.632 -0.966 -11.929 1.00 38.49 C
|
| 765 |
+
ATOM 764 CD1 LEU B 638 122.561 1.362 -11.896 1.00 34.29 C
|
| 766 |
+
ATOM 765 CD2 LEU B 638 121.320 0.480 -9.901 1.00 36.35 C
|
| 767 |
+
ATOM 766 CG LEU B 638 122.250 0.128 -11.056 1.00 37.63 C
|
| 768 |
+
ATOM 767 N LEU B 638 123.186 -2.847 -12.223 1.00 39.23 N
|
| 769 |
+
ATOM 768 O LEU B 638 119.977 -3.640 -11.027 1.00 38.20 O
|
| 770 |
+
ATOM 769 C GLN B 639 119.793 -5.943 -12.667 1.00 43.30 C
|
| 771 |
+
ATOM 770 CA GLN B 639 119.671 -4.684 -13.520 1.00 42.87 C
|
| 772 |
+
ATOM 771 CB GLN B 639 119.744 -5.044 -15.004 1.00 41.35 C
|
| 773 |
+
ATOM 772 CD GLN B 639 118.490 -5.787 -17.074 1.00 43.70 C
|
| 774 |
+
ATOM 773 CG GLN B 639 118.437 -5.582 -15.572 1.00 39.69 C
|
| 775 |
+
ATOM 774 N GLN B 639 120.706 -3.714 -13.176 1.00 43.10 N
|
| 776 |
+
ATOM 775 NE2 GLN B 639 117.389 -6.262 -17.647 1.00 35.14 N
|
| 777 |
+
ATOM 776 O GLN B 639 118.792 -6.456 -12.161 1.00 41.47 O
|
| 778 |
+
ATOM 777 OE1 GLN B 639 119.512 -5.520 -17.715 1.00 42.26 O
|
| 779 |
+
ATOM 778 C ASN B 640 120.856 -7.438 -10.364 1.00 45.62 C
|
| 780 |
+
ATOM 779 CA ASN B 640 121.213 -7.680 -11.828 1.00 45.53 C
|
| 781 |
+
ATOM 780 CB ASN B 640 122.659 -8.166 -11.948 1.00 44.20 C
|
| 782 |
+
ATOM 781 CG ASN B 640 122.904 -8.963 -13.214 1.00 42.81 C
|
| 783 |
+
ATOM 782 N ASN B 640 121.006 -6.483 -12.635 1.00 45.58 N
|
| 784 |
+
ATOM 783 ND2 ASN B 640 124.170 -9.224 -13.515 1.00 34.52 N
|
| 785 |
+
ATOM 784 O ASN B 640 120.195 -8.267 -9.736 1.00 43.87 O
|
| 786 |
+
ATOM 785 OD1 ASN B 640 121.963 -9.339 -13.918 1.00 43.05 O
|
| 787 |
+
ATOM 786 C ALA B 641 119.507 -5.897 -8.213 1.00 47.17 C
|
| 788 |
+
ATOM 787 CA ALA B 641 121.016 -5.941 -8.445 1.00 46.54 C
|
| 789 |
+
ATOM 788 CB ALA B 641 121.641 -4.588 -8.112 1.00 45.88 C
|
| 790 |
+
ATOM 789 N ALA B 641 121.324 -6.319 -9.822 1.00 47.04 N
|
| 791 |
+
ATOM 790 O ALA B 641 119.015 -6.400 -7.201 1.00 45.83 O
|
| 792 |
+
ATOM 791 C GLY B 642 116.631 -6.475 -8.933 1.00 47.86 C
|
| 793 |
+
ATOM 792 CA GLY B 642 117.290 -5.110 -8.979 1.00 46.04 C
|
| 794 |
+
ATOM 793 N GLY B 642 118.737 -5.177 -9.101 1.00 47.28 N
|
| 795 |
+
ATOM 794 O GLY B 642 115.732 -6.710 -8.122 1.00 46.43 O
|
| 796 |
+
ATOM 795 C THR B 643 116.611 -9.355 -8.652 1.00 51.08 C
|
| 797 |
+
ATOM 796 CA THR B 643 116.378 -8.620 -9.968 1.00 50.32 C
|
| 798 |
+
ATOM 797 CB THR B 643 116.958 -9.445 -11.131 1.00 49.55 C
|
| 799 |
+
ATOM 798 CG2 THR B 643 116.321 -10.830 -11.194 1.00 46.87 C
|
| 800 |
+
ATOM 799 N THR B 643 116.962 -7.283 -9.924 1.00 50.84 N
|
| 801 |
+
ATOM 800 O THR B 643 115.699 -9.992 -8.120 1.00 49.74 O
|
| 802 |
+
ATOM 801 OG1 THR B 643 116.709 -8.761 -12.366 1.00 43.69 O
|
| 803 |
+
ATOM 802 C GLN B 644 117.342 -9.482 -5.782 1.00 48.42 C
|
| 804 |
+
ATOM 803 CA GLN B 644 118.091 -10.033 -6.991 1.00 48.95 C
|
| 805 |
+
ATOM 804 CB GLN B 644 119.597 -10.022 -6.727 1.00 47.35 C
|
| 806 |
+
ATOM 805 CD GLN B 644 121.754 -11.272 -7.166 1.00 50.30 C
|
| 807 |
+
ATOM 806 CG GLN B 644 120.401 -10.856 -7.714 1.00 46.89 C
|
| 808 |
+
ATOM 807 N GLN B 644 117.776 -9.273 -8.197 1.00 48.31 N
|
| 809 |
+
ATOM 808 NE2 GLN B 644 122.599 -11.825 -8.030 1.00 41.58 N
|
| 810 |
+
ATOM 809 O GLN B 644 116.861 -10.245 -4.942 1.00 47.68 O
|
| 811 |
+
ATOM 810 OE1 GLN B 644 122.037 -11.097 -5.977 1.00 48.53 O
|
| 812 |
+
ATOM 811 C LEU B 645 115.194 -8.093 -4.565 1.00 51.21 C
|
| 813 |
+
ATOM 812 CA LEU B 645 116.637 -7.600 -4.521 1.00 51.16 C
|
| 814 |
+
ATOM 813 CB LEU B 645 116.669 -6.072 -4.610 1.00 50.32 C
|
| 815 |
+
ATOM 814 CD1 LEU B 645 116.882 -5.541 -2.168 1.00 47.47 C
|
| 816 |
+
ATOM 815 CD2 LEU B 645 115.962 -3.823 -3.748 1.00 48.59 C
|
| 817 |
+
ATOM 816 CG LEU B 645 116.059 -5.311 -3.431 1.00 50.36 C
|
| 818 |
+
ATOM 817 N LEU B 645 117.422 -8.191 -5.599 1.00 50.83 N
|
| 819 |
+
ATOM 818 O LEU B 645 114.612 -8.416 -3.527 1.00 50.92 O
|
| 820 |
+
ATOM 819 C LYS B 646 113.169 -9.962 -5.343 1.00 53.36 C
|
| 821 |
+
ATOM 820 CA LYS B 646 113.262 -8.551 -5.914 1.00 52.47 C
|
| 822 |
+
ATOM 821 CB LYS B 646 112.818 -8.547 -7.379 1.00 51.79 C
|
| 823 |
+
ATOM 822 CD LYS B 646 110.984 -8.940 -9.057 1.00 51.80 C
|
| 824 |
+
ATOM 823 CE LYS B 646 109.615 -9.560 -9.299 1.00 46.50 C
|
| 825 |
+
ATOM 824 CG LYS B 646 111.405 -9.065 -7.598 1.00 50.65 C
|
| 826 |
+
ATOM 825 N LYS B 646 114.617 -8.020 -5.789 1.00 52.79 N
|
| 827 |
+
ATOM 826 NZ LYS B 646 108.634 -8.556 -9.812 1.00 42.35 N
|
| 828 |
+
ATOM 827 O LYS B 646 112.228 -10.282 -4.615 1.00 52.80 O
|
| 829 |
+
ATOM 828 C ARG B 647 114.033 -12.250 -3.769 1.00 53.03 C
|
| 830 |
+
ATOM 829 CA ARG B 647 113.985 -12.215 -5.292 1.00 52.20 C
|
| 831 |
+
ATOM 830 CB ARG B 647 115.127 -13.052 -5.872 1.00 50.75 C
|
| 832 |
+
ATOM 831 CD ARG B 647 116.050 -14.343 -7.827 1.00 50.07 C
|
| 833 |
+
ATOM 832 CG ARG B 647 114.903 -13.488 -7.311 1.00 48.93 C
|
| 834 |
+
ATOM 833 CZ ARG B 647 116.760 -15.360 -9.967 1.00 47.36 C
|
| 835 |
+
ATOM 834 N ARG B 647 114.050 -10.843 -5.788 1.00 52.86 N
|
| 836 |
+
ATOM 835 NE ARG B 647 115.871 -14.696 -9.233 1.00 45.37 N
|
| 837 |
+
ATOM 836 NH1 ARG B 647 117.912 -15.758 -9.441 1.00 37.34 N
|
| 838 |
+
ATOM 837 NH2 ARG B 647 116.494 -15.627 -11.237 1.00 33.76 N
|
| 839 |
+
ATOM 838 O ARG B 647 113.298 -13.010 -3.136 1.00 52.11 O
|
| 840 |
+
ATOM 839 C LEU B 648 113.742 -10.941 -1.142 1.00 50.82 C
|
| 841 |
+
ATOM 840 CA LEU B 648 115.049 -11.391 -1.786 1.00 51.24 C
|
| 842 |
+
ATOM 841 CB LEU B 648 116.193 -10.473 -1.344 1.00 49.83 C
|
| 843 |
+
ATOM 842 CD1 LEU B 648 117.659 -11.638 0.323 1.00 46.86 C
|
| 844 |
+
ATOM 843 CD2 LEU B 648 117.107 -9.208 0.622 1.00 47.90 C
|
| 845 |
+
ATOM 844 CG LEU B 648 116.599 -10.559 0.129 1.00 49.63 C
|
| 846 |
+
ATOM 845 N LEU B 648 114.937 -11.403 -3.240 1.00 50.84 N
|
| 847 |
+
ATOM 846 O LEU B 648 113.256 -11.575 -0.203 1.00 50.54 O
|
| 848 |
+
ATOM 847 C VAL B 649 110.911 -10.354 -1.165 1.00 53.53 C
|
| 849 |
+
ATOM 848 CA VAL B 649 111.997 -9.284 -1.072 1.00 53.01 C
|
| 850 |
+
ATOM 849 CB VAL B 649 111.544 -8.001 -1.803 1.00 52.21 C
|
| 851 |
+
ATOM 850 CG1 VAL B 649 110.119 -7.624 -1.400 1.00 49.70 C
|
| 852 |
+
ATOM 851 CG2 VAL B 649 112.506 -6.852 -1.509 1.00 50.95 C
|
| 853 |
+
ATOM 852 N VAL B 649 113.247 -9.800 -1.620 1.00 53.04 N
|
| 854 |
+
ATOM 853 O VAL B 649 110.107 -10.513 -0.244 1.00 53.39 O
|
| 855 |
+
ATOM 854 C ASP B 650 110.008 -13.251 -1.398 1.00 55.53 C
|
| 856 |
+
ATOM 855 CA ASP B 650 109.877 -12.150 -2.448 1.00 54.69 C
|
| 857 |
+
ATOM 856 CB ASP B 650 109.955 -12.753 -3.854 1.00 52.96 C
|
| 858 |
+
ATOM 857 CG ASP B 650 109.443 -11.812 -4.931 1.00 51.92 C
|
| 859 |
+
ATOM 858 N ASP B 650 110.904 -11.130 -2.271 1.00 55.06 N
|
| 860 |
+
ATOM 859 O ASP B 650 109.045 -13.970 -1.121 1.00 55.20 O
|
| 861 |
+
ATOM 860 OD1 ASP B 650 108.746 -10.829 -4.601 1.00 52.45 O
|
| 862 |
+
ATOM 861 OD2 ASP B 650 109.737 -12.059 -6.120 1.00 52.55 O
|
| 863 |
+
ATOM 862 C THR B 651 110.924 -13.964 1.559 1.00 56.78 C
|
| 864 |
+
ATOM 863 CA THR B 651 111.343 -14.467 0.180 1.00 56.98 C
|
| 865 |
+
ATOM 864 CB THR B 651 112.798 -14.967 0.233 1.00 54.75 C
|
| 866 |
+
ATOM 865 CG2 THR B 651 113.266 -15.444 -1.137 1.00 52.41 C
|
| 867 |
+
ATOM 866 N THR B 651 111.178 -13.422 -0.823 1.00 57.01 N
|
| 868 |
+
ATOM 867 O THR B 651 110.837 -14.744 2.510 1.00 56.10 O
|
| 869 |
+
ATOM 868 OG1 THR B 651 113.648 -13.899 0.671 1.00 50.01 O
|
| 870 |
+
ATOM 869 C LEU B 652 109.092 -12.436 3.381 1.00 55.29 C
|
| 871 |
+
ATOM 870 CA LEU B 652 110.535 -12.145 2.984 1.00 54.73 C
|
| 872 |
+
ATOM 871 CB LEU B 652 110.790 -10.636 3.012 1.00 52.53 C
|
| 873 |
+
ATOM 872 CD1 LEU B 652 112.314 -8.675 2.670 1.00 50.02 C
|
| 874 |
+
ATOM 873 CD2 LEU B 652 113.097 -10.650 4.003 1.00 51.27 C
|
| 875 |
+
ATOM 874 CG LEU B 652 112.242 -10.189 2.828 1.00 51.98 C
|
| 876 |
+
ATOM 875 N LEU B 652 110.832 -12.688 1.663 1.00 54.38 N
|
| 877 |
+
ATOM 876 O LEU B 652 108.223 -12.576 2.518 1.00 55.47 O
|
| 878 |
+
ATOM 877 C PRO B 653 106.581 -11.555 4.688 1.00 59.08 C
|
| 879 |
+
ATOM 878 CA PRO B 653 107.407 -12.759 5.135 1.00 57.87 C
|
| 880 |
+
ATOM 879 CB PRO B 653 107.518 -12.809 6.661 1.00 54.90 C
|
| 881 |
+
ATOM 880 CD PRO B 653 109.776 -12.756 5.760 1.00 53.74 C
|
| 882 |
+
ATOM 881 CG PRO B 653 108.938 -13.190 6.928 1.00 52.77 C
|
| 883 |
+
ATOM 882 N PRO B 653 108.802 -12.683 4.698 1.00 58.46 N
|
| 884 |
+
ATOM 883 O PRO B 653 107.115 -10.452 4.551 1.00 58.01 O
|
| 885 |
+
ATOM 884 C GLN B 654 104.399 -9.578 4.765 1.00 60.02 C
|
| 886 |
+
ATOM 885 CA GLN B 654 104.343 -10.812 3.870 1.00 59.72 C
|
| 887 |
+
ATOM 886 CB GLN B 654 102.917 -11.363 3.823 1.00 56.45 C
|
| 888 |
+
ATOM 887 CD GLN B 654 100.532 -11.012 3.050 1.00 55.34 C
|
| 889 |
+
ATOM 888 CG GLN B 654 101.898 -10.385 3.255 1.00 54.25 C
|
| 890 |
+
ATOM 889 N GLN B 654 105.274 -11.837 4.329 1.00 59.73 N
|
| 891 |
+
ATOM 890 NE2 GLN B 654 99.623 -10.266 2.432 1.00 46.89 N
|
| 892 |
+
ATOM 891 O GLN B 654 104.396 -8.448 4.273 1.00 59.94 O
|
| 893 |
+
ATOM 892 OE1 GLN B 654 100.296 -12.160 3.443 1.00 55.82 O
|
| 894 |
+
ATOM 893 C GLU B 655 105.634 -7.865 6.842 1.00 57.14 C
|
| 895 |
+
ATOM 894 CA GLU B 655 104.403 -8.751 7.013 1.00 58.92 C
|
| 896 |
+
ATOM 895 CB GLU B 655 104.321 -9.267 8.452 1.00 54.85 C
|
| 897 |
+
ATOM 896 CD GLU B 655 103.795 -8.738 10.880 1.00 53.91 C
|
| 898 |
+
ATOM 897 CG GLU B 655 103.939 -8.198 9.466 1.00 52.26 C
|
| 899 |
+
ATOM 898 N GLU B 655 104.419 -9.865 6.069 1.00 58.64 N
|
| 900 |
+
ATOM 899 O GLU B 655 105.537 -6.638 6.912 1.00 55.64 O
|
| 901 |
+
ATOM 900 OE1 GLU B 655 103.957 -9.964 11.081 1.00 53.19 O
|
| 902 |
+
ATOM 901 OE2 GLU B 655 103.516 -7.930 11.794 1.00 50.86 O
|
| 903 |
+
ATOM 902 C THR B 656 108.008 -7.036 5.185 1.00 55.98 C
|
| 904 |
+
ATOM 903 CA THR B 656 108.059 -7.821 6.493 1.00 55.02 C
|
| 905 |
+
ATOM 904 CB THR B 656 109.272 -8.771 6.477 1.00 53.99 C
|
| 906 |
+
ATOM 905 CG2 THR B 656 110.579 -7.991 6.382 1.00 51.47 C
|
| 907 |
+
ATOM 906 N THR B 656 106.816 -8.553 6.706 1.00 56.54 N
|
| 908 |
+
ATOM 907 O THR B 656 108.465 -5.894 5.122 1.00 54.76 O
|
| 909 |
+
ATOM 908 OG1 THR B 656 109.278 -9.548 7.681 1.00 49.73 O
|
| 910 |
+
ATOM 909 C ARG B 657 106.391 -5.678 2.969 1.00 56.36 C
|
| 911 |
+
ATOM 910 CA ARG B 657 107.237 -6.938 2.817 1.00 56.17 C
|
| 912 |
+
ATOM 911 CB ARG B 657 106.602 -7.874 1.786 1.00 55.05 C
|
| 913 |
+
ATOM 912 CD ARG B 657 106.978 -9.685 0.075 1.00 54.32 C
|
| 914 |
+
ATOM 913 CG ARG B 657 107.525 -8.986 1.312 1.00 53.79 C
|
| 915 |
+
ATOM 914 CZ ARG B 657 105.537 -11.694 0.043 1.00 50.32 C
|
| 916 |
+
ATOM 915 N ARG B 657 107.398 -7.619 4.097 1.00 56.34 N
|
| 917 |
+
ATOM 916 NE ARG B 657 105.754 -10.424 0.370 1.00 49.49 N
|
| 918 |
+
ATOM 917 NH1 ARG B 657 106.464 -12.395 -0.602 1.00 39.64 N
|
| 919 |
+
ATOM 918 NH2 ARG B 657 104.387 -12.269 0.360 1.00 35.13 N
|
| 920 |
+
ATOM 919 O ARG B 657 106.739 -4.623 2.435 1.00 56.12 O
|
| 921 |
+
ATOM 920 C ILE B 658 105.101 -3.583 4.597 1.00 56.20 C
|
| 922 |
+
ATOM 921 CA ILE B 658 104.385 -4.693 3.830 1.00 55.33 C
|
| 923 |
+
ATOM 922 CB ILE B 658 103.128 -5.153 4.601 1.00 52.83 C
|
| 924 |
+
ATOM 923 CD1 ILE B 658 101.100 -6.711 4.456 1.00 46.30 C
|
| 925 |
+
ATOM 924 CG1 ILE B 658 102.264 -6.062 3.720 1.00 45.52 C
|
| 926 |
+
ATOM 925 CG2 ILE B 658 102.326 -3.945 5.096 1.00 47.83 C
|
| 927 |
+
ATOM 926 N ILE B 658 105.305 -5.803 3.598 1.00 56.46 N
|
| 928 |
+
ATOM 927 O ILE B 658 104.952 -2.402 4.274 1.00 54.94 O
|
| 929 |
+
ATOM 928 C ASN B 659 107.630 -2.248 5.557 1.00 53.43 C
|
| 930 |
+
ATOM 929 CA ASN B 659 106.612 -2.995 6.415 1.00 53.25 C
|
| 931 |
+
ATOM 930 CB ASN B 659 107.306 -3.650 7.612 1.00 51.87 C
|
| 932 |
+
ATOM 931 CG ASN B 659 106.336 -4.027 8.714 1.00 50.26 C
|
| 933 |
+
ATOM 932 N ASN B 659 105.884 -3.992 5.636 1.00 54.12 N
|
| 934 |
+
ATOM 933 ND2 ASN B 659 106.764 -4.919 9.601 1.00 45.71 N
|
| 935 |
+
ATOM 934 O ASN B 659 107.784 -1.032 5.686 1.00 52.09 O
|
| 936 |
+
ATOM 935 OD1 ASN B 659 105.212 -3.522 8.768 1.00 50.47 O
|
| 937 |
+
ATOM 936 C ILE B 660 108.597 -1.359 2.865 1.00 55.32 C
|
| 938 |
+
ATOM 937 CA ILE B 660 109.318 -2.353 3.773 1.00 55.06 C
|
| 939 |
+
ATOM 938 CB ILE B 660 110.049 -3.419 2.929 1.00 54.33 C
|
| 940 |
+
ATOM 939 CD1 ILE B 660 111.685 -5.386 3.090 1.00 51.11 C
|
| 941 |
+
ATOM 940 CG1 ILE B 660 111.034 -4.208 3.801 1.00 52.16 C
|
| 942 |
+
ATOM 941 CG2 ILE B 660 110.768 -2.770 1.743 1.00 53.07 C
|
| 943 |
+
ATOM 942 N ILE B 660 108.362 -2.962 4.692 1.00 55.45 N
|
| 944 |
+
ATOM 943 O ILE B 660 109.097 -0.260 2.615 1.00 54.59 O
|
| 945 |
+
ATOM 944 C VAL B 661 106.239 0.367 2.160 1.00 53.78 C
|
| 946 |
+
ATOM 945 CA VAL B 661 106.628 -0.892 1.388 1.00 53.09 C
|
| 947 |
+
ATOM 946 CB VAL B 661 105.365 -1.598 0.847 1.00 52.23 C
|
| 948 |
+
ATOM 947 CG1 VAL B 661 104.435 -0.594 0.168 1.00 47.36 C
|
| 949 |
+
ATOM 948 CG2 VAL B 661 105.751 -2.714 -0.122 1.00 49.38 C
|
| 950 |
+
ATOM 949 N VAL B 661 107.409 -1.776 2.248 1.00 53.57 N
|
| 951 |
+
ATOM 950 O VAL B 661 106.372 1.481 1.648 1.00 52.97 O
|
| 952 |
+
ATOM 951 C LYS B 662 106.320 2.260 4.447 1.00 54.11 C
|
| 953 |
+
ATOM 952 CA LYS B 662 105.182 1.289 4.145 1.00 53.27 C
|
| 954 |
+
ATOM 953 CB LYS B 662 104.549 0.803 5.450 1.00 52.32 C
|
| 955 |
+
ATOM 954 CD LYS B 662 102.579 -0.249 6.612 1.00 50.51 C
|
| 956 |
+
ATOM 955 CE LYS B 662 101.209 -0.889 6.437 1.00 48.22 C
|
| 957 |
+
ATOM 956 CG LYS B 662 103.171 0.182 5.276 1.00 50.23 C
|
| 958 |
+
ATOM 957 N LYS B 662 105.650 0.159 3.349 1.00 54.53 N
|
| 959 |
+
ATOM 958 NZ LYS B 662 100.672 -1.410 7.730 1.00 45.04 N
|
| 960 |
+
ATOM 959 O LYS B 662 106.140 3.478 4.378 1.00 52.66 O
|
| 961 |
+
ATOM 960 C LEU B 663 109.089 3.261 3.877 1.00 50.02 C
|
| 962 |
+
ATOM 961 CA LEU B 663 108.660 2.464 5.105 1.00 50.31 C
|
| 963 |
+
ATOM 962 CB LEU B 663 109.812 1.573 5.578 1.00 49.01 C
|
| 964 |
+
ATOM 963 CD1 LEU B 663 110.767 2.955 7.439 1.00 45.45 C
|
| 965 |
+
ATOM 964 CD2 LEU B 663 112.227 1.321 6.215 1.00 46.59 C
|
| 966 |
+
ATOM 965 CG LEU B 663 111.058 2.292 6.096 1.00 48.34 C
|
| 967 |
+
ATOM 966 N LEU B 663 107.477 1.661 4.816 1.00 50.46 N
|
| 968 |
+
ATOM 967 O LEU B 663 109.394 4.452 3.980 1.00 49.49 O
|
| 969 |
+
ATOM 968 C THR B 664 108.537 4.394 1.232 1.00 52.07 C
|
| 970 |
+
ATOM 969 CA THR B 664 109.515 3.257 1.512 1.00 51.56 C
|
| 971 |
+
ATOM 970 CB THR B 664 109.503 2.265 0.334 1.00 51.04 C
|
| 972 |
+
ATOM 971 CG2 THR B 664 109.962 2.938 -0.955 1.00 49.58 C
|
| 973 |
+
ATOM 972 N THR B 664 109.186 2.591 2.767 1.00 51.96 N
|
| 974 |
+
ATOM 973 O THR B 664 108.946 5.489 0.841 1.00 51.41 O
|
| 975 |
+
ATOM 974 OG1 THR B 664 110.381 1.172 0.629 1.00 45.69 O
|
| 976 |
+
ATOM 975 C GLU B 665 106.482 6.322 1.968 1.00 50.72 C
|
| 977 |
+
ATOM 976 CA GLU B 665 106.219 5.111 1.077 1.00 50.48 C
|
| 978 |
+
ATOM 977 CB GLU B 665 104.815 4.560 1.341 1.00 48.94 C
|
| 979 |
+
ATOM 978 CD GLU B 665 102.695 3.563 0.360 1.00 50.26 C
|
| 980 |
+
ATOM 979 CG GLU B 665 104.082 4.121 0.082 1.00 47.52 C
|
| 981 |
+
ATOM 980 N GLU B 665 107.225 4.073 1.288 1.00 50.62 N
|
| 982 |
+
ATOM 981 O GLU B 665 106.369 7.465 1.520 1.00 49.72 O
|
| 983 |
+
ATOM 982 OE1 GLU B 665 102.331 3.402 1.546 1.00 49.04 O
|
| 984 |
+
ATOM 983 OE2 GLU B 665 101.967 3.281 -0.619 1.00 46.02 O
|
| 985 |
+
ATOM 984 C LYS B 666 108.141 7.960 3.799 1.00 47.91 C
|
| 986 |
+
ATOM 985 CA LYS B 666 106.919 7.139 4.198 1.00 47.69 C
|
| 987 |
+
ATOM 986 CB LYS B 666 107.094 6.593 5.616 1.00 46.27 C
|
| 988 |
+
ATOM 987 CD LYS B 666 106.239 6.475 7.981 1.00 47.08 C
|
| 989 |
+
ATOM 988 CE LYS B 666 105.223 7.010 8.980 1.00 40.28 C
|
| 990 |
+
ATOM 989 CG LYS B 666 106.086 7.137 6.618 1.00 44.51 C
|
| 991 |
+
ATOM 990 N LYS B 666 106.687 6.048 3.255 1.00 48.31 N
|
| 992 |
+
ATOM 991 NZ LYS B 666 105.377 6.374 10.323 1.00 38.63 N
|
| 993 |
+
ATOM 992 O LYS B 666 108.121 9.190 3.876 1.00 46.29 O
|
| 994 |
+
ATOM 993 C ILE B 667 110.101 8.741 1.746 1.00 45.68 C
|
| 995 |
+
ATOM 994 CA ILE B 667 110.455 7.874 2.952 1.00 45.57 C
|
| 996 |
+
ATOM 995 CB ILE B 667 111.549 6.850 2.572 1.00 44.73 C
|
| 997 |
+
ATOM 996 CD1 ILE B 667 113.034 4.998 3.535 1.00 41.17 C
|
| 998 |
+
ATOM 997 CG1 ILE B 667 112.086 6.153 3.827 1.00 40.25 C
|
| 999 |
+
ATOM 998 CG2 ILE B 667 112.680 7.532 1.797 1.00 41.49 C
|
| 1000 |
+
ATOM 999 N ILE B 667 109.255 7.212 3.453 1.00 45.90 N
|
| 1001 |
+
ATOM 1000 O ILE B 667 110.539 9.890 1.650 1.00 44.61 O
|
| 1002 |
+
ATOM 1001 C LEU B 668 107.971 10.073 -0.252 1.00 42.96 C
|
| 1003 |
+
ATOM 1002 CA LEU B 668 108.865 8.862 -0.498 1.00 42.88 C
|
| 1004 |
+
ATOM 1003 CB LEU B 668 108.153 7.866 -1.417 1.00 41.52 C
|
| 1005 |
+
ATOM 1004 CD1 LEU B 668 108.133 5.729 -2.728 1.00 37.16 C
|
| 1006 |
+
ATOM 1005 CD2 LEU B 668 110.116 7.263 -2.861 1.00 39.61 C
|
| 1007 |
+
ATOM 1006 CG LEU B 668 109.006 6.722 -1.967 1.00 40.34 C
|
| 1008 |
+
ATOM 1007 N LEU B 668 109.233 8.223 0.761 1.00 42.95 N
|
| 1009 |
+
ATOM 1008 O LEU B 668 107.922 10.991 -1.074 1.00 41.72 O
|
| 1010 |
+
ATOM 1009 C THR B 669 106.627 12.180 1.970 1.00 42.65 C
|
| 1011 |
+
ATOM 1010 CA THR B 669 106.095 11.134 0.994 1.00 42.88 C
|
| 1012 |
+
ATOM 1011 CB THR B 669 104.768 10.561 1.524 1.00 40.10 C
|
| 1013 |
+
ATOM 1012 CG2 THR B 669 104.132 9.618 0.509 1.00 35.48 C
|
| 1014 |
+
ATOM 1013 N THR B 669 107.079 10.079 0.781 1.00 42.65 N
|
| 1015 |
+
ATOM 1014 O THR B 669 105.918 13.125 2.322 1.00 40.56 O
|
| 1016 |
+
ATOM 1015 OG1 THR B 669 105.015 9.842 2.738 1.00 33.30 O
|
| 1017 |
+
ATOM 1016 C SER B 670 108.636 14.327 2.799 1.00 37.16 C
|
| 1018 |
+
ATOM 1017 CA SER B 670 108.366 12.999 3.498 1.00 38.95 C
|
| 1019 |
+
ATOM 1018 CB SER B 670 109.650 12.484 4.148 1.00 35.17 C
|
| 1020 |
+
ATOM 1019 N SER B 670 107.832 12.011 2.566 1.00 36.98 N
|
| 1021 |
+
ATOM 1020 O SER B 670 109.099 14.351 1.655 1.00 36.44 O
|
| 1022 |
+
ATOM 1021 OG SER B 670 110.232 13.481 4.971 1.00 30.15 O
|
| 1023 |
+
ATOM 1022 C PRO B 671 109.793 17.045 2.362 1.00 33.07 C
|
| 1024 |
+
ATOM 1023 CA PRO B 671 108.318 16.753 2.629 1.00 32.01 C
|
| 1025 |
+
ATOM 1024 CB PRO B 671 107.755 17.702 3.690 1.00 29.64 C
|
| 1026 |
+
ATOM 1025 CD PRO B 671 107.638 15.391 4.438 1.00 31.32 C
|
| 1027 |
+
ATOM 1026 CG PRO B 671 107.370 16.816 4.830 1.00 28.13 C
|
| 1028 |
+
ATOM 1027 N PRO B 671 108.100 15.427 3.213 1.00 33.28 N
|
| 1029 |
+
ATOM 1028 O PRO B 671 110.118 18.003 1.656 1.00 30.69 O
|
| 1030 |
+
ATOM 1029 C LEU B 672 112.454 15.901 1.484 1.00 28.58 C
|
| 1031 |
+
ATOM 1030 CA LEU B 672 112.203 16.624 2.804 1.00 29.04 C
|
| 1032 |
+
ATOM 1031 CB LEU B 672 113.146 16.082 3.883 1.00 26.88 C
|
| 1033 |
+
ATOM 1032 CD1 LEU B 672 113.847 16.043 6.289 1.00 22.70 C
|
| 1034 |
+
ATOM 1033 CD2 LEU B 672 114.012 18.172 4.971 1.00 23.76 C
|
| 1035 |
+
ATOM 1034 CG LEU B 672 113.222 16.885 5.182 1.00 26.41 C
|
| 1036 |
+
ATOM 1035 N LEU B 672 110.813 16.480 3.221 1.00 28.61 N
|
| 1037 |
+
ATOM 1036 O LEU B 672 113.532 16.020 0.900 1.00 27.57 O
|
| 1038 |
+
ATOM 1037 C CYS B 673 110.517 16.039 -1.428 1.00 23.60 C
|
| 1039 |
+
ATOM 1038 CA CYS B 673 111.253 15.001 -0.590 1.00 28.50 C
|
| 1040 |
+
ATOM 1039 CB CYS B 673 110.564 13.643 -0.723 1.00 24.57 C
|
| 1041 |
+
ATOM 1040 N CYS B 673 111.314 15.408 0.810 1.00 23.86 N
|
| 1042 |
+
ATOM 1041 O CYS B 673 109.552 16.647 -0.964 1.00 22.40 O
|
| 1043 |
+
ATOM 1042 SG CYS B 673 111.449 12.294 0.091 1.00 23.33 S
|
| 1044 |
+
TER 1043 CYS B 673
|
| 1045 |
+
END
|
1utr/1utr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1uz1/1uz1_ligand.mol2
ADDED
|
@@ -0,0 +1,60 @@
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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 |
+
1uz1_ligand
|
| 7 |
+
22 22 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O4 -1.5610 10.6260 6.7960 O.3 1 IFL -0.3864
|
| 14 |
+
2 C4 -1.1240 10.5480 8.1480 C.3 1 IFL 0.1048
|
| 15 |
+
3 C3 -0.4190 11.8890 8.4310 C.3 1 IFL 0.1695
|
| 16 |
+
4 O3 0.8280 12.0360 7.7460 O.3 1 IFL -0.3688
|
| 17 |
+
5 C2 -0.1070 12.0550 9.9230 C.2 1 IFL 0.2075
|
| 18 |
+
6 N -0.6710 11.2010 10.8100 N.am 1 IFL -0.2843
|
| 19 |
+
7 C7 -1.5830 10.0950 10.5180 C.3 1 IFL 0.0385
|
| 20 |
+
8 C5 -2.2760 10.3720 9.1700 C.3 1 IFL 0.0329
|
| 21 |
+
9 C6 -3.2460 9.2490 8.8270 C.3 1 IFL 0.0514
|
| 22 |
+
10 O6 -2.5440 8.0100 8.9160 O.3 1 IFL -0.3946
|
| 23 |
+
11 O2 0.6250 12.9670 10.2500 O.2 1 IFL -0.3941
|
| 24 |
+
12 H1 -2.0070 9.8205 6.5615 H 1 IFL 0.2101
|
| 25 |
+
13 H2 -0.4196 9.7103 8.2579 H 1 IFL 0.0649
|
| 26 |
+
14 H3 -1.0948 12.6959 8.1115 H 1 IFL 0.0864
|
| 27 |
+
15 H4 1.2092 12.8790 7.9619 H 1 IFL 0.2134
|
| 28 |
+
16 H5 -0.4380 11.3422 11.7722 H 1 IFL 0.1851
|
| 29 |
+
17 H6 -2.3383 10.0175 11.3139 H 1 IFL 0.0524
|
| 30 |
+
18 H7 -1.0167 9.1540 10.4570 H 1 IFL 0.0524
|
| 31 |
+
19 H8 -2.8483 11.3094 9.2311 H 1 IFL 0.0370
|
| 32 |
+
20 H9 -3.6291 9.3871 7.8052 H 1 IFL 0.0561
|
| 33 |
+
21 H10 -4.0860 9.2527 9.5372 H 1 IFL 0.0561
|
| 34 |
+
22 H11 -1.8184 8.0137 8.3029 H 1 IFL 0.2094
|
| 35 |
+
@<TRIPOS>BOND
|
| 36 |
+
1 1 2 1
|
| 37 |
+
2 2 3 1
|
| 38 |
+
3 2 8 1
|
| 39 |
+
4 3 4 1
|
| 40 |
+
5 3 5 1
|
| 41 |
+
6 5 6 am
|
| 42 |
+
7 5 11 2
|
| 43 |
+
8 6 7 1
|
| 44 |
+
9 7 8 1
|
| 45 |
+
10 8 9 1
|
| 46 |
+
11 9 10 1
|
| 47 |
+
12 1 12 1
|
| 48 |
+
13 2 13 1
|
| 49 |
+
14 3 14 1
|
| 50 |
+
15 4 15 1
|
| 51 |
+
16 6 16 1
|
| 52 |
+
17 7 17 1
|
| 53 |
+
18 7 18 1
|
| 54 |
+
19 8 19 1
|
| 55 |
+
20 9 20 1
|
| 56 |
+
21 9 21 1
|
| 57 |
+
22 10 22 1
|
| 58 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 59 |
+
1 IFL 1
|
| 60 |
+
|
1uz1/1uz1_ligand.sdf
ADDED
|
@@ -0,0 +1,50 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1uz1_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
22 22 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.5610 10.6260 6.7960 O 0 0 0 0 0
|
| 6 |
+
-1.1240 10.5480 8.1480 C 0 0 0 0 0
|
| 7 |
+
-0.4190 11.8890 8.4310 C 0 0 0 0 0
|
| 8 |
+
0.8280 12.0360 7.7460 O 0 0 0 0 0
|
| 9 |
+
-0.1070 12.0550 9.9230 C 0 0 0 0 0
|
| 10 |
+
-0.6710 11.2010 10.8100 N 0 0 0 0 0
|
| 11 |
+
-1.5830 10.0950 10.5180 C 0 0 0 0 0
|
| 12 |
+
-2.2760 10.3720 9.1700 C 0 0 0 0 0
|
| 13 |
+
-3.2460 9.2490 8.8270 C 0 0 0 0 0
|
| 14 |
+
-2.5440 8.0100 8.9160 O 0 0 0 0 0
|
| 15 |
+
0.6250 12.9670 10.2500 O 0 0 0 0 0
|
| 16 |
+
-0.8001 10.7340 6.2207 H 0 0 0 0 0
|
| 17 |
+
-0.4845 9.6729 8.2636 H 0 0 0 0 0
|
| 18 |
+
-1.1240 12.6410 8.0767 H 0 0 0 0 0
|
| 19 |
+
0.6862 11.9399 6.8014 H 0 0 0 0 0
|
| 20 |
+
-0.4333 11.3450 11.7914 H 0 0 0 0 0
|
| 21 |
+
-2.3289 10.0106 11.3083 H 0 0 0 0 0
|
| 22 |
+
-1.0263 9.1594 10.4637 H 0 0 0 0 0
|
| 23 |
+
-2.8962 11.2683 9.1808 H 0 0 0 0 0
|
| 24 |
+
-3.6366 9.3865 7.8187 H 0 0 0 0 0
|
| 25 |
+
-4.0858 9.2543 9.5218 H 0 0 0 0 0
|
| 26 |
+
-3.1410 7.2892 8.7026 H 0 0 0 0 0
|
| 27 |
+
1 2 1 0 0 0
|
| 28 |
+
2 3 1 0 0 0
|
| 29 |
+
2 8 1 0 0 0
|
| 30 |
+
3 4 1 0 0 0
|
| 31 |
+
3 5 1 0 0 0
|
| 32 |
+
5 6 1 0 0 0
|
| 33 |
+
5 11 2 0 0 0
|
| 34 |
+
6 7 1 0 0 0
|
| 35 |
+
7 8 1 0 0 0
|
| 36 |
+
8 9 1 0 0 0
|
| 37 |
+
9 10 1 0 0 0
|
| 38 |
+
1 12 1 0 0 0
|
| 39 |
+
2 13 1 0 0 0
|
| 40 |
+
3 14 1 0 0 0
|
| 41 |
+
4 15 1 0 0 0
|
| 42 |
+
6 16 1 0 0 0
|
| 43 |
+
7 17 1 0 0 0
|
| 44 |
+
7 18 1 0 0 0
|
| 45 |
+
8 19 1 0 0 0
|
| 46 |
+
9 20 1 0 0 0
|
| 47 |
+
9 21 1 0 0 0
|
| 48 |
+
10 22 1 0 0 0
|
| 49 |
+
M END
|
| 50 |
+
$$$$
|
1uz1/1uz1_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1uz1/1uz1_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1wdq/1wdq_ligand.mol2
ADDED
|
@@ -0,0 +1,103 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:13 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1wdq_ligand
|
| 7 |
+
43 44 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 0.9230 28.6920 21.9830 C.3 1 NON 0.1885
|
| 14 |
+
2 C2 1.7170 27.4070 21.6590 C.3 1 NON 0.1341
|
| 15 |
+
3 C3 3.1030 27.8610 21.1930 C.3 1 NON 0.1141
|
| 16 |
+
4 C4 2.9420 28.6640 19.9090 C.3 1 NON 0.1119
|
| 17 |
+
5 C5 2.0870 29.9040 20.1930 C.3 1 NON 0.1130
|
| 18 |
+
6 C6 1.7200 30.7580 18.9850 C.3 1 NON 0.0730
|
| 19 |
+
7 O1 1.5100 29.4120 23.0670 O.3 1 NON -0.3396
|
| 20 |
+
8 O2 1.8620 26.6610 22.8710 O.3 1 NON -0.3841
|
| 21 |
+
9 O3 3.8820 26.6820 20.9530 O.3 1 NON -0.3864
|
| 22 |
+
10 O4 4.2560 29.1080 19.5140 O.3 1 NON -0.3865
|
| 23 |
+
11 O5 0.8360 29.4530 20.7540 O.3 1 NON -0.3405
|
| 24 |
+
12 O6 0.9830 30.0210 17.9800 O.3 1 NON -0.3924
|
| 25 |
+
13 C1' -0.2160 32.8410 24.5710 C.2 1 NON 0.2660
|
| 26 |
+
14 C2' -0.6380 31.5880 25.1980 C.3 1 NON 0.1832
|
| 27 |
+
15 C3' 0.0570 30.3000 24.8200 C.3 1 NON 0.1284
|
| 28 |
+
16 C4' 0.8690 30.5740 23.5570 C.3 1 NON 0.1249
|
| 29 |
+
17 C5' 1.8850 31.6670 23.9480 C.3 1 NON 0.1393
|
| 30 |
+
18 C6' 2.8230 32.2800 22.9300 C.3 1 NON 0.0774
|
| 31 |
+
19 O1' -0.8270 34.1190 24.3720 O.2 1 NON -0.3674
|
| 32 |
+
20 O2' -1.0670 31.4000 26.5250 O.3 1 NON -0.3674
|
| 33 |
+
21 O3' -0.8750 29.2780 24.5270 O.3 1 NON -0.3840
|
| 34 |
+
22 O5' 1.1980 32.8420 24.4530 O.3 1 NON -0.2665
|
| 35 |
+
23 O6' 2.0480 32.8510 21.7950 O.3 1 NON -0.3920
|
| 36 |
+
24 H1 -0.0958 28.4111 22.2882 H 1 NON 0.0938
|
| 37 |
+
25 H2 1.2131 26.8077 20.8864 H 1 NON 0.0671
|
| 38 |
+
26 H3 3.5842 28.4811 21.9637 H 1 NON 0.0648
|
| 39 |
+
27 H4 2.4814 28.0497 19.1213 H 1 NON 0.0647
|
| 40 |
+
28 H5 2.6246 30.5342 20.9168 H 1 NON 0.0647
|
| 41 |
+
29 H6 2.6458 31.1413 18.5312 H 1 NON 0.0584
|
| 42 |
+
30 H7 1.1020 31.6017 19.3258 H 1 NON 0.0584
|
| 43 |
+
31 H8 1.0068 26.3741 23.1692 H 1 NON 0.2101
|
| 44 |
+
32 H9 3.9727 26.1935 21.7626 H 1 NON 0.2100
|
| 45 |
+
33 H10 4.1863 29.6445 18.7330 H 1 NON 0.2100
|
| 46 |
+
34 H11 1.5105 29.2933 17.6722 H 1 NON 0.2095
|
| 47 |
+
35 H12 -1.5982 31.4833 24.6716 H 1 NON 0.0881
|
| 48 |
+
36 H13 0.7159 29.9771 25.6395 H 1 NON 0.0673
|
| 49 |
+
37 H14 0.2026 30.9563 22.7697 H 1 NON 0.0656
|
| 50 |
+
38 H15 2.5046 31.2280 24.7438 H 1 NON 0.0700
|
| 51 |
+
39 H16 3.5046 31.5044 22.5507 H 1 NON 0.0587
|
| 52 |
+
40 H17 3.4073 33.0792 23.4094 H 1 NON 0.0587
|
| 53 |
+
41 H18 -1.6599 30.6586 26.5630 H 1 NON 0.2136
|
| 54 |
+
42 H19 -0.4099 28.4942 24.2588 H 1 NON 0.2102
|
| 55 |
+
43 H20 1.4599 33.5224 22.1205 H 1 NON 0.2095
|
| 56 |
+
@<TRIPOS>BOND
|
| 57 |
+
1 1 2 1
|
| 58 |
+
2 7 1 1
|
| 59 |
+
3 1 11 1
|
| 60 |
+
4 2 3 1
|
| 61 |
+
5 2 8 1
|
| 62 |
+
6 3 4 1
|
| 63 |
+
7 3 9 1
|
| 64 |
+
8 5 4 1
|
| 65 |
+
9 4 10 1
|
| 66 |
+
10 5 6 1
|
| 67 |
+
11 11 5 1
|
| 68 |
+
12 6 12 1
|
| 69 |
+
13 16 7 1
|
| 70 |
+
14 14 13 1
|
| 71 |
+
15 13 19 2
|
| 72 |
+
16 13 22 1
|
| 73 |
+
17 15 14 1
|
| 74 |
+
18 14 20 1
|
| 75 |
+
19 15 16 1
|
| 76 |
+
20 15 21 1
|
| 77 |
+
21 16 17 1
|
| 78 |
+
22 17 18 1
|
| 79 |
+
23 17 22 1
|
| 80 |
+
24 18 23 1
|
| 81 |
+
25 1 24 1
|
| 82 |
+
26 2 25 1
|
| 83 |
+
27 3 26 1
|
| 84 |
+
28 4 27 1
|
| 85 |
+
29 5 28 1
|
| 86 |
+
30 6 29 1
|
| 87 |
+
31 6 30 1
|
| 88 |
+
32 8 31 1
|
| 89 |
+
33 9 32 1
|
| 90 |
+
34 10 33 1
|
| 91 |
+
35 12 34 1
|
| 92 |
+
36 14 35 1
|
| 93 |
+
37 15 36 1
|
| 94 |
+
38 16 37 1
|
| 95 |
+
39 17 38 1
|
| 96 |
+
40 18 39 1
|
| 97 |
+
41 18 40 1
|
| 98 |
+
42 20 41 1
|
| 99 |
+
43 21 42 1
|
| 100 |
+
44 23 43 1
|
| 101 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 102 |
+
1 NON 1
|
| 103 |
+
|
1wdq/1wdq_ligand.sdf
ADDED
|
@@ -0,0 +1,93 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1wdq_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
43 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.9230 28.6920 21.9830 C 0 0 0 0 0
|
| 6 |
+
1.7170 27.4070 21.6590 C 0 0 0 0 0
|
| 7 |
+
3.1030 27.8610 21.1930 C 0 0 0 0 0
|
| 8 |
+
2.9420 28.6640 19.9090 C 0 0 0 0 0
|
| 9 |
+
2.0870 29.9040 20.1930 C 0 0 0 0 0
|
| 10 |
+
1.7200 30.7580 18.9850 C 0 0 0 0 0
|
| 11 |
+
1.5100 29.4120 23.0670 O 0 0 0 0 0
|
| 12 |
+
1.8620 26.6610 22.8710 O 0 0 0 0 0
|
| 13 |
+
3.8820 26.6820 20.9530 O 0 0 0 0 0
|
| 14 |
+
4.2560 29.1080 19.5140 O 0 0 0 0 0
|
| 15 |
+
0.8360 29.4530 20.7540 O 0 0 0 0 0
|
| 16 |
+
0.9830 30.0210 17.9800 O 0 0 0 0 0
|
| 17 |
+
-0.2160 32.8410 24.5710 C 0 0 0 0 0
|
| 18 |
+
-0.6380 31.5880 25.1980 C 0 0 0 0 0
|
| 19 |
+
0.0570 30.3000 24.8200 C 0 0 0 0 0
|
| 20 |
+
0.8690 30.5740 23.5570 C 0 0 0 0 0
|
| 21 |
+
1.8850 31.6670 23.9480 C 0 0 0 0 0
|
| 22 |
+
2.8230 32.2800 22.9300 C 0 0 0 0 0
|
| 23 |
+
-0.8270 34.1190 24.3720 O 0 0 0 0 0
|
| 24 |
+
-1.0670 31.4000 26.5250 O 0 0 0 0 0
|
| 25 |
+
-0.8750 29.2780 24.5270 O 0 0 0 0 0
|
| 26 |
+
1.1980 32.8420 24.4530 O 0 0 0 0 0
|
| 27 |
+
2.0480 32.8510 21.7950 O 0 0 0 0 0
|
| 28 |
+
-0.0839 28.4615 22.3311 H 0 0 0 0 0
|
| 29 |
+
1.2221 26.7974 20.9030 H 0 0 0 0 0
|
| 30 |
+
3.5962 28.4854 21.9380 H 0 0 0 0 0
|
| 31 |
+
2.4708 28.0588 19.1345 H 0 0 0 0 0
|
| 32 |
+
2.6972 30.5270 20.8470 H 0 0 0 0 0
|
| 33 |
+
2.6465 31.1081 18.5298 H 0 0 0 0 0
|
| 34 |
+
1.0859 31.5735 19.3329 H 0 0 0 0 0
|
| 35 |
+
0.9978 26.3711 23.1723 H 0 0 0 0 0
|
| 36 |
+
3.9736 26.1883 21.7712 H 0 0 0 0 0
|
| 37 |
+
4.8089 28.3448 19.3310 H 0 0 0 0 0
|
| 38 |
+
0.7779 30.6027 17.2444 H 0 0 0 0 0
|
| 39 |
+
-1.5460 31.8530 24.6564 H 0 0 0 0 0
|
| 40 |
+
0.6797 29.9724 25.6525 H 0 0 0 0 0
|
| 41 |
+
0.2245 30.8991 22.7403 H 0 0 0 0 0
|
| 42 |
+
2.4898 31.0699 24.6305 H 0 0 0 0 0
|
| 43 |
+
3.4929 31.5078 22.5518 H 0 0 0 0 0
|
| 44 |
+
3.3961 33.0754 23.4065 H 0 0 0 0 0
|
| 45 |
+
-1.2821 30.4746 26.6625 H 0 0 0 0 0
|
| 46 |
+
-0.4043 28.4752 24.2912 H 0 0 0 0 0
|
| 47 |
+
2.6534 33.2361 21.1572 H 0 0 0 0 0
|
| 48 |
+
1 2 1 0 0 0
|
| 49 |
+
7 1 1 0 0 0
|
| 50 |
+
1 11 1 0 0 0
|
| 51 |
+
2 3 1 0 0 0
|
| 52 |
+
2 8 1 0 0 0
|
| 53 |
+
3 4 1 0 0 0
|
| 54 |
+
3 9 1 0 0 0
|
| 55 |
+
5 4 1 0 0 0
|
| 56 |
+
4 10 1 0 0 0
|
| 57 |
+
5 6 1 0 0 0
|
| 58 |
+
11 5 1 0 0 0
|
| 59 |
+
6 12 1 0 0 0
|
| 60 |
+
16 7 1 0 0 0
|
| 61 |
+
14 13 1 0 0 0
|
| 62 |
+
13 19 2 0 0 0
|
| 63 |
+
13 22 1 0 0 0
|
| 64 |
+
15 14 1 0 0 0
|
| 65 |
+
14 20 1 0 0 0
|
| 66 |
+
15 16 1 0 0 0
|
| 67 |
+
15 21 1 0 0 0
|
| 68 |
+
16 17 1 0 0 0
|
| 69 |
+
17 18 1 0 0 0
|
| 70 |
+
17 22 1 0 0 0
|
| 71 |
+
18 23 1 0 0 0
|
| 72 |
+
1 24 1 0 0 0
|
| 73 |
+
2 25 1 0 0 0
|
| 74 |
+
3 26 1 0 0 0
|
| 75 |
+
4 27 1 0 0 0
|
| 76 |
+
5 28 1 0 0 0
|
| 77 |
+
6 29 1 0 0 0
|
| 78 |
+
6 30 1 0 0 0
|
| 79 |
+
8 31 1 0 0 0
|
| 80 |
+
9 32 1 0 0 0
|
| 81 |
+
10 33 1 0 0 0
|
| 82 |
+
12 34 1 0 0 0
|
| 83 |
+
14 35 1 0 0 0
|
| 84 |
+
15 36 1 0 0 0
|
| 85 |
+
16 37 1 0 0 0
|
| 86 |
+
17 38 1 0 0 0
|
| 87 |
+
18 39 1 0 0 0
|
| 88 |
+
18 40 1 0 0 0
|
| 89 |
+
20 41 1 0 0 0
|
| 90 |
+
21 42 1 0 0 0
|
| 91 |
+
23 43 1 0 0 0
|
| 92 |
+
M END
|
| 93 |
+
$$$$
|
1wdq/1wdq_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1wdq/1wdq_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ajd/2ajd_ligand.mol2
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ajd_ligand
|
| 7 |
+
33 34 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -5.9800 19.5500 6.4420 N.4 1 BPR 0.2461
|
| 14 |
+
2 CA -6.9750 19.3260 5.3640 C.3 1 BPR 0.0670
|
| 15 |
+
3 C -6.4720 18.3750 4.2770 C.2 1 BPR 0.2261
|
| 16 |
+
4 O -5.2780 18.1380 4.1510 O.2 1 BPR -0.3907
|
| 17 |
+
5 CB -7.3030 20.6790 4.7650 C.3 1 BPR 0.0127
|
| 18 |
+
6 CG -6.1070 21.5300 5.2000 C.3 1 BPR -0.0053
|
| 19 |
+
7 CD -5.6470 20.9810 6.5400 C.3 1 BPR -0.0313
|
| 20 |
+
8 O1 -7.9130 18.3590 0.5990 O.3 1 BPR -0.4967
|
| 21 |
+
9 N1 -7.3950 17.7950 3.4980 N.am 1 BPR -0.2753
|
| 22 |
+
10 C1 -8.8460 17.8090 3.7730 C.3 1 BPR 0.0330
|
| 23 |
+
11 C2 -7.0500 16.8670 2.4190 C.3 1 BPR 0.0564
|
| 24 |
+
12 C3 -8.3100 16.0260 2.3030 C.3 1 BPR -0.0368
|
| 25 |
+
13 C4 -9.4020 17.0160 2.6360 C.3 1 BPR -0.0316
|
| 26 |
+
14 O2 -5.5820 18.5300 1.2000 O.3 1 BPR -0.4967
|
| 27 |
+
15 B -6.7200 17.5760 1.0530 B 1 BPR 0.7166
|
| 28 |
+
16 H1 -5.1432 19.0271 6.2362 H 1 BPR 0.2035
|
| 29 |
+
17 H2 -6.3644 19.2371 7.3197 H 1 BPR 0.2035
|
| 30 |
+
18 H3 -7.8846 18.8931 5.8058 H 1 BPR 0.1099
|
| 31 |
+
19 H4 -8.2439 21.0772 5.1727 H 1 BPR 0.0347
|
| 32 |
+
20 H5 -7.3733 20.6224 3.6687 H 1 BPR 0.0347
|
| 33 |
+
21 H6 -6.4084 22.5827 5.3046 H 1 BPR 0.0320
|
| 34 |
+
22 H7 -5.2969 21.4523 4.4600 H 1 BPR 0.0320
|
| 35 |
+
23 H8 -4.5654 21.1270 6.6770 H 1 BPR 0.0814
|
| 36 |
+
24 H9 -6.1894 21.4575 7.3699 H 1 BPR 0.0814
|
| 37 |
+
25 H10 -8.1192 19.0235 1.2459 H 1 BPR 0.1667
|
| 38 |
+
26 H11 -9.2405 18.8358 3.7710 H 1 BPR 0.0522
|
| 39 |
+
27 H12 -9.0717 17.3313 4.7378 H 1 BPR 0.0522
|
| 40 |
+
28 H13 -6.1893 16.2467 2.7096 H 1 BPR 0.0434
|
| 41 |
+
29 H14 -8.2980 15.1925 3.0207 H 1 BPR 0.0276
|
| 42 |
+
30 H15 -8.4305 15.6306 1.2836 H 1 BPR 0.0276
|
| 43 |
+
31 H16 -9.6147 17.6661 1.7745 H 1 BPR 0.0285
|
| 44 |
+
32 H17 -10.3222 16.4944 2.9378 H 1 BPR 0.0285
|
| 45 |
+
33 H18 -5.8070 19.1931 1.8421 H 1 BPR 0.1667
|
| 46 |
+
@<TRIPOS>BOND
|
| 47 |
+
1 2 1 1
|
| 48 |
+
2 1 7 1
|
| 49 |
+
3 3 2 1
|
| 50 |
+
4 2 5 1
|
| 51 |
+
5 3 4 2
|
| 52 |
+
6 9 3 am
|
| 53 |
+
7 5 6 1
|
| 54 |
+
8 6 7 1
|
| 55 |
+
9 15 8 1
|
| 56 |
+
10 9 10 1
|
| 57 |
+
11 11 9 1
|
| 58 |
+
12 10 13 1
|
| 59 |
+
13 11 12 1
|
| 60 |
+
14 11 15 1
|
| 61 |
+
15 12 13 1
|
| 62 |
+
16 15 14 1
|
| 63 |
+
17 1 16 1
|
| 64 |
+
18 1 17 1
|
| 65 |
+
19 2 18 1
|
| 66 |
+
20 5 19 1
|
| 67 |
+
21 5 20 1
|
| 68 |
+
22 6 21 1
|
| 69 |
+
23 6 22 1
|
| 70 |
+
24 7 23 1
|
| 71 |
+
25 7 24 1
|
| 72 |
+
26 8 25 1
|
| 73 |
+
27 10 26 1
|
| 74 |
+
28 10 27 1
|
| 75 |
+
29 11 28 1
|
| 76 |
+
30 12 29 1
|
| 77 |
+
31 12 30 1
|
| 78 |
+
32 13 31 1
|
| 79 |
+
33 13 32 1
|
| 80 |
+
34 14 33 1
|
| 81 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 82 |
+
1 BPR 1
|
| 83 |
+
|
2ajd/2ajd_ligand.sdf
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2ajd_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-5.9800 19.5500 6.4420 N 0 3 0 0 0
|
| 6 |
+
-6.9750 19.3260 5.3640 C 0 0 0 0 0
|
| 7 |
+
-6.4720 18.3750 4.2770 C 0 0 0 0 0
|
| 8 |
+
-5.2780 18.1380 4.1510 O 0 0 0 0 0
|
| 9 |
+
-7.3030 20.6790 4.7650 C 0 0 0 0 0
|
| 10 |
+
-6.1070 21.5300 5.2000 C 0 0 0 0 0
|
| 11 |
+
-5.6470 20.9810 6.5400 C 0 0 0 0 0
|
| 12 |
+
-7.9130 18.3590 0.5990 O 0 0 0 0 0
|
| 13 |
+
-7.3950 17.7950 3.4980 N 0 0 0 0 0
|
| 14 |
+
-8.8460 17.8090 3.7730 C 0 0 0 0 0
|
| 15 |
+
-7.0500 16.8670 2.4190 C 0 0 0 0 0
|
| 16 |
+
-8.3100 16.0260 2.3030 C 0 0 0 0 0
|
| 17 |
+
-9.4020 17.0160 2.6360 C 0 0 0 0 0
|
| 18 |
+
-5.5820 18.5300 1.2000 O 0 0 0 0 0
|
| 19 |
+
-6.7200 17.5760 1.0530 B 0 0 0 0 0
|
| 20 |
+
-5.1324 19.0246 6.2276 H 0 0 0 0 0
|
| 21 |
+
-6.3743 19.2381 7.3295 H 0 0 0 0 0
|
| 22 |
+
-7.8576 18.8505 5.7919 H 0 0 0 0 0
|
| 23 |
+
-8.2584 21.0777 5.1060 H 0 0 0 0 0
|
| 24 |
+
-7.4350 20.6475 3.6835 H 0 0 0 0 0
|
| 25 |
+
-6.3871 22.5799 5.2852 H 0 0 0 0 0
|
| 26 |
+
-5.3053 21.4798 4.4632 H 0 0 0 0 0
|
| 27 |
+
-4.5878 21.1568 6.7280 H 0 0 0 0 0
|
| 28 |
+
-6.1297 21.4706 7.3858 H 0 0 0 0 0
|
| 29 |
+
-7.7122 18.7916 -0.2341 H 0 0 0 0 0
|
| 30 |
+
-9.2585 18.8162 3.8314 H 0 0 0 0 0
|
| 31 |
+
-9.0986 17.3908 4.7474 H 0 0 0 0 0
|
| 32 |
+
-6.1428 16.3042 2.6390 H 0 0 0 0 0
|
| 33 |
+
-8.3053 15.1596 2.9644 H 0 0 0 0 0
|
| 34 |
+
-8.4309 15.5749 1.3181 H 0 0 0 0 0
|
| 35 |
+
-9.6598 17.6450 1.7840 H 0 0 0 0 0
|
| 36 |
+
-10.3377 16.5224 2.8985 H 0 0 0 0 0
|
| 37 |
+
-4.8015 18.0529 1.4911 H 0 0 0 0 0
|
| 38 |
+
2 1 1 0 0 0
|
| 39 |
+
1 7 1 0 0 0
|
| 40 |
+
3 2 1 0 0 0
|
| 41 |
+
2 5 1 0 0 0
|
| 42 |
+
3 4 2 0 0 0
|
| 43 |
+
9 3 1 0 0 0
|
| 44 |
+
5 6 1 0 0 0
|
| 45 |
+
6 7 1 0 0 0
|
| 46 |
+
15 8 1 0 0 0
|
| 47 |
+
9 10 1 0 0 0
|
| 48 |
+
11 9 1 0 0 0
|
| 49 |
+
10 13 1 0 0 0
|
| 50 |
+
11 12 1 0 0 0
|
| 51 |
+
11 15 1 0 0 0
|
| 52 |
+
12 13 1 0 0 0
|
| 53 |
+
15 14 1 0 0 0
|
| 54 |
+
1 16 1 0 0 0
|
| 55 |
+
1 17 1 0 0 0
|
| 56 |
+
2 18 1 0 0 0
|
| 57 |
+
5 19 1 0 0 0
|
| 58 |
+
5 20 1 0 0 0
|
| 59 |
+
6 21 1 0 0 0
|
| 60 |
+
6 22 1 0 0 0
|
| 61 |
+
7 23 1 0 0 0
|
| 62 |
+
7 24 1 0 0 0
|
| 63 |
+
8 25 1 0 0 0
|
| 64 |
+
10 26 1 0 0 0
|
| 65 |
+
10 27 1 0 0 0
|
| 66 |
+
11 28 1 0 0 0
|
| 67 |
+
12 29 1 0 0 0
|
| 68 |
+
12 30 1 0 0 0
|
| 69 |
+
13 31 1 0 0 0
|
| 70 |
+
13 32 1 0 0 0
|
| 71 |
+
14 33 1 0 0 0
|
| 72 |
+
M END
|
| 73 |
+
$$$$
|
2ajd/2ajd_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ajd/2ajd_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2c8x/2c8x_ligand.mol2
ADDED
|
@@ -0,0 +1,156 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2c8x_ligand
|
| 7 |
+
69 71 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -1.7230 19.9720 47.0770 C.3 1 C5M 0.0574
|
| 14 |
+
2 O2 -0.6950 20.0550 46.0720 O.3 1 C5M -0.3285
|
| 15 |
+
3 C3 0.4300 19.4260 46.5170 C.ar 1 C5M 0.0795
|
| 16 |
+
4 C4 0.4830 18.8900 47.7980 C.ar 1 C5M -0.0435
|
| 17 |
+
5 C5 1.6100 18.2390 48.2690 C.ar 1 C5M -0.0415
|
| 18 |
+
6 C6 1.5350 17.7120 49.6890 C.3 1 C5M -0.0363
|
| 19 |
+
7 C7 2.7190 18.0800 47.4230 C.ar 1 C5M 0.0927
|
| 20 |
+
8 C8 2.6510 18.6150 46.1220 C.ar 1 C5M -0.0328
|
| 21 |
+
9 C9 3.8140 18.4690 45.1710 C.3 1 C5M -0.0358
|
| 22 |
+
10 C10 1.5170 19.2870 45.6730 C.ar 1 C5M -0.0206
|
| 23 |
+
11 C11 1.4470 19.8460 44.2680 C.3 1 C5M -0.0389
|
| 24 |
+
12 S12 4.2030 17.2300 47.9390 S.o2 1 C5M 0.0570
|
| 25 |
+
13 O13 4.0220 16.8710 49.3090 O.2 1 C5M -0.1539
|
| 26 |
+
14 O14 4.5370 16.2980 46.9200 O.2 1 C5M -0.1539
|
| 27 |
+
15 N15 5.4440 18.3200 47.9630 N.am 1 C5M -0.2477
|
| 28 |
+
16 C16 5.3140 19.6270 48.6190 C.3 1 C5M 0.0577
|
| 29 |
+
17 C17 6.1020 19.6390 49.9370 C.3 1 C5M 0.1161
|
| 30 |
+
18 O18 7.2640 18.8160 49.7690 O.3 1 C5M -0.3844
|
| 31 |
+
19 C19 6.5520 21.0670 50.2930 C.3 1 C5M 0.0163
|
| 32 |
+
20 C20 5.3820 22.0650 50.2140 C.3 1 C5M 0.0265
|
| 33 |
+
21 C21 4.1580 21.6180 50.9930 C.ar 1 C5M -0.0376
|
| 34 |
+
22 C22 2.9040 21.6460 50.3780 C.ar 1 C5M -0.0601
|
| 35 |
+
23 C23 1.7710 21.2450 51.0750 C.ar 1 C5M -0.0686
|
| 36 |
+
24 C24 1.8740 20.8340 52.3910 C.ar 1 C5M -0.0687
|
| 37 |
+
25 C25 3.1210 20.8140 53.0130 C.ar 1 C5M -0.0686
|
| 38 |
+
26 C26 4.2610 21.2030 52.3170 C.ar 1 C5M -0.0601
|
| 39 |
+
27 N27 7.5820 21.5040 49.3400 N.4 1 C5M 0.2445
|
| 40 |
+
28 C28 8.5610 22.4730 49.9460 C.3 1 C5M 0.0006
|
| 41 |
+
29 C29 9.4930 22.8240 48.8190 C.ar 1 C5M 0.0018
|
| 42 |
+
30 C30 10.5170 21.9390 48.4950 C.ar 1 C5M -0.0552
|
| 43 |
+
31 C31 11.3730 22.2060 47.4180 C.ar 1 C5M -0.0679
|
| 44 |
+
32 C32 11.1660 23.3680 46.6650 C.ar 1 C5M -0.0548
|
| 45 |
+
33 C33 10.1310 24.2570 46.9740 C.ar 1 C5M 0.0339
|
| 46 |
+
34 CL34 9.9160 25.7210 46.0220 Cl 1 C5M -0.0725
|
| 47 |
+
35 C35 9.2900 23.9830 48.0660 C.ar 1 C5M -0.0414
|
| 48 |
+
36 H1 -2.6298 20.4798 46.7167 H 1 C5M 0.0574
|
| 49 |
+
37 H2 -1.3734 20.4573 48.0002 H 1 C5M 0.0574
|
| 50 |
+
38 H3 -1.9512 18.9156 47.2818 H 1 C5M 0.0574
|
| 51 |
+
39 H4 -0.3812 18.9842 48.4456 H 1 C5M 0.0407
|
| 52 |
+
40 H5 0.5598 17.9730 50.1259 H 1 C5M 0.0376
|
| 53 |
+
41 H6 2.3385 18.1625 50.2902 H 1 C5M 0.0376
|
| 54 |
+
42 H7 1.6522 16.6183 49.6809 H 1 C5M 0.0376
|
| 55 |
+
43 H8 4.6272 17.9198 45.6679 H 1 C5M 0.0373
|
| 56 |
+
44 H9 4.1725 19.4657 44.8744 H 1 C5M 0.0373
|
| 57 |
+
45 H10 3.4899 17.9151 44.2777 H 1 C5M 0.0373
|
| 58 |
+
46 H11 0.4735 20.3351 44.1161 H 1 C5M 0.0340
|
| 59 |
+
47 H12 1.5637 19.0282 43.5417 H 1 C5M 0.0340
|
| 60 |
+
48 H13 2.2528 20.5810 44.1252 H 1 C5M 0.0340
|
| 61 |
+
49 H14 6.3078 18.0830 47.5184 H 1 C5M 0.1670
|
| 62 |
+
50 H15 4.2524 19.8245 48.8285 H 1 C5M 0.0503
|
| 63 |
+
51 H16 5.7080 20.4088 47.9529 H 1 C5M 0.0503
|
| 64 |
+
52 H17 5.4728 19.2408 50.7466 H 1 C5M 0.0668
|
| 65 |
+
53 H18 7.7981 19.1641 49.0647 H 1 C5M 0.2101
|
| 66 |
+
54 H19 6.9640 21.0694 51.3129 H 1 C5M 0.0901
|
| 67 |
+
55 H20 5.0983 22.1877 49.1583 H 1 C5M 0.0482
|
| 68 |
+
56 H21 5.7192 23.0311 50.6178 H 1 C5M 0.0482
|
| 69 |
+
57 H22 2.8144 21.9824 49.3514 H 1 C5M 0.0557
|
| 70 |
+
58 H23 0.8037 21.2544 50.5857 H 1 C5M 0.0599
|
| 71 |
+
59 H24 0.9886 20.5286 52.9367 H 1 C5M 0.0559
|
| 72 |
+
60 H25 3.2031 20.4934 54.0453 H 1 C5M 0.0599
|
| 73 |
+
61 H26 5.2284 21.1828 52.8056 H 1 C5M 0.0557
|
| 74 |
+
62 H27 7.1290 21.9502 48.5578 H 1 C5M 0.2033
|
| 75 |
+
63 H28 8.0878 20.6938 49.0179 H 1 C5M 0.2033
|
| 76 |
+
64 H29 9.1121 22.0021 50.7734 H 1 C5M 0.0980
|
| 77 |
+
65 H30 8.0421 23.3701 50.3146 H 1 C5M 0.0980
|
| 78 |
+
66 H31 10.6535 21.0366 49.0799 H 1 C5M 0.0560
|
| 79 |
+
67 H32 12.1803 21.5255 47.1725 H 1 C5M 0.0599
|
| 80 |
+
68 H33 11.8196 23.5827 45.8273 H 1 C5M 0.0565
|
| 81 |
+
69 H34 8.4888 24.6667 48.3224 H 1 C5M 0.0564
|
| 82 |
+
@<TRIPOS>BOND
|
| 83 |
+
1 1 2 1
|
| 84 |
+
2 2 3 1
|
| 85 |
+
3 3 4 ar
|
| 86 |
+
4 3 10 ar
|
| 87 |
+
5 4 5 ar
|
| 88 |
+
6 5 6 1
|
| 89 |
+
7 5 7 ar
|
| 90 |
+
8 7 8 ar
|
| 91 |
+
9 7 12 1
|
| 92 |
+
10 8 9 1
|
| 93 |
+
11 8 10 ar
|
| 94 |
+
12 10 11 1
|
| 95 |
+
13 12 13 2
|
| 96 |
+
14 12 14 2
|
| 97 |
+
15 12 15 am
|
| 98 |
+
16 15 16 1
|
| 99 |
+
17 16 17 1
|
| 100 |
+
18 17 18 1
|
| 101 |
+
19 17 19 1
|
| 102 |
+
20 19 20 1
|
| 103 |
+
21 19 27 1
|
| 104 |
+
22 20 21 1
|
| 105 |
+
23 21 22 ar
|
| 106 |
+
24 21 26 ar
|
| 107 |
+
25 22 23 ar
|
| 108 |
+
26 23 24 ar
|
| 109 |
+
27 24 25 ar
|
| 110 |
+
28 25 26 ar
|
| 111 |
+
29 27 28 1
|
| 112 |
+
30 28 29 1
|
| 113 |
+
31 29 30 ar
|
| 114 |
+
32 29 35 ar
|
| 115 |
+
33 30 31 ar
|
| 116 |
+
34 31 32 ar
|
| 117 |
+
35 32 33 ar
|
| 118 |
+
36 33 34 1
|
| 119 |
+
37 33 35 ar
|
| 120 |
+
38 1 36 1
|
| 121 |
+
39 1 37 1
|
| 122 |
+
40 1 38 1
|
| 123 |
+
41 4 39 1
|
| 124 |
+
42 6 40 1
|
| 125 |
+
43 6 41 1
|
| 126 |
+
44 6 42 1
|
| 127 |
+
45 9 43 1
|
| 128 |
+
46 9 44 1
|
| 129 |
+
47 9 45 1
|
| 130 |
+
48 11 46 1
|
| 131 |
+
49 11 47 1
|
| 132 |
+
50 11 48 1
|
| 133 |
+
51 15 49 1
|
| 134 |
+
52 16 50 1
|
| 135 |
+
53 16 51 1
|
| 136 |
+
54 17 52 1
|
| 137 |
+
55 18 53 1
|
| 138 |
+
56 19 54 1
|
| 139 |
+
57 20 55 1
|
| 140 |
+
58 20 56 1
|
| 141 |
+
59 22 57 1
|
| 142 |
+
60 23 58 1
|
| 143 |
+
61 24 59 1
|
| 144 |
+
62 25 60 1
|
| 145 |
+
63 26 61 1
|
| 146 |
+
64 27 62 1
|
| 147 |
+
65 27 63 1
|
| 148 |
+
66 28 64 1
|
| 149 |
+
67 28 65 1
|
| 150 |
+
68 30 66 1
|
| 151 |
+
69 31 67 1
|
| 152 |
+
70 32 68 1
|
| 153 |
+
71 35 69 1
|
| 154 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 155 |
+
1 C5M 1
|
| 156 |
+
|
2c8x/2c8x_ligand.sdf
ADDED
|
@@ -0,0 +1,146 @@
|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2c8x_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
69 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.7230 19.9720 47.0770 C 0 0 0 0 0
|
| 6 |
+
-0.6950 20.0550 46.0720 O 0 0 0 0 0
|
| 7 |
+
0.4300 19.4260 46.5170 C 0 0 0 0 0
|
| 8 |
+
0.4830 18.8900 47.7980 C 0 0 0 0 0
|
| 9 |
+
1.6100 18.2390 48.2690 C 0 0 0 0 0
|
| 10 |
+
1.5350 17.7120 49.6890 C 0 0 0 0 0
|
| 11 |
+
2.7190 18.0800 47.4230 C 0 0 0 0 0
|
| 12 |
+
2.6510 18.6150 46.1220 C 0 0 0 0 0
|
| 13 |
+
3.8140 18.4690 45.1710 C 0 0 0 0 0
|
| 14 |
+
1.5170 19.2870 45.6730 C 0 0 0 0 0
|
| 15 |
+
1.4470 19.8460 44.2680 C 0 0 0 0 0
|
| 16 |
+
4.2030 17.2300 47.9390 S 0 0 0 0 0
|
| 17 |
+
4.0220 16.8710 49.3090 O 0 0 0 0 0
|
| 18 |
+
4.5370 16.2980 46.9200 O 0 0 0 0 0
|
| 19 |
+
5.4440 18.3200 47.9630 N 0 0 0 0 0
|
| 20 |
+
5.3140 19.6270 48.6190 C 0 0 0 0 0
|
| 21 |
+
6.1020 19.6390 49.9370 C 0 0 0 0 0
|
| 22 |
+
7.2640 18.8160 49.7690 O 0 0 0 0 0
|
| 23 |
+
6.5520 21.0670 50.2930 C 0 0 0 0 0
|
| 24 |
+
5.3820 22.0650 50.2140 C 0 0 0 0 0
|
| 25 |
+
4.1580 21.6180 50.9930 C 0 0 0 0 0
|
| 26 |
+
2.9040 21.6460 50.3780 C 0 0 0 0 0
|
| 27 |
+
1.7710 21.2450 51.0750 C 0 0 0 0 0
|
| 28 |
+
1.8740 20.8340 52.3910 C 0 0 0 0 0
|
| 29 |
+
3.1210 20.8140 53.0130 C 0 0 0 0 0
|
| 30 |
+
4.2610 21.2030 52.3170 C 0 0 0 0 0
|
| 31 |
+
7.5820 21.5040 49.3400 N 0 3 0 0 0
|
| 32 |
+
8.5610 22.4730 49.9460 C 0 0 0 0 0
|
| 33 |
+
9.4930 22.8240 48.8190 C 0 0 0 0 0
|
| 34 |
+
10.5170 21.9390 48.4950 C 0 0 0 0 0
|
| 35 |
+
11.3730 22.2060 47.4180 C 0 0 0 0 0
|
| 36 |
+
11.1660 23.3680 46.6650 C 0 0 0 0 0
|
| 37 |
+
10.1310 24.2570 46.9740 C 0 0 0 0 0
|
| 38 |
+
9.9160 25.7210 46.0220 Cl 0 0 0 0 0
|
| 39 |
+
9.2900 23.9830 48.0660 C 0 0 0 0 0
|
| 40 |
+
-1.9481 18.9248 47.2790 H 0 0 0 0 0
|
| 41 |
+
-1.3753 20.4531 47.9912 H 0 0 0 0 0
|
| 42 |
+
-2.6210 20.4754 46.7188 H 0 0 0 0 0
|
| 43 |
+
-0.3860 18.9848 48.4491 H 0 0 0 0 0
|
| 44 |
+
1.3577 18.5411 50.3740 H 0 0 0 0 0
|
| 45 |
+
0.7183 16.9943 49.7662 H 0 0 0 0 0
|
| 46 |
+
2.4753 17.2231 49.9439 H 0 0 0 0 0
|
| 47 |
+
4.6952 18.9452 45.6009 H 0 0 0 0 0
|
| 48 |
+
4.0156 17.4107 45.0054 H 0 0 0 0 0
|
| 49 |
+
3.5680 18.9461 44.2223 H 0 0 0 0 0
|
| 50 |
+
0.6265 19.3713 43.7299 H 0 0 0 0 0
|
| 51 |
+
1.2785 20.9219 44.3144 H 0 0 0 0 0
|
| 52 |
+
2.3858 19.6459 43.7515 H 0 0 0 0 0
|
| 53 |
+
6.3251 18.0783 47.5095 H 0 0 0 0 0
|
| 54 |
+
4.2618 19.8172 48.8305 H 0 0 0 0 0
|
| 55 |
+
5.7104 20.3986 47.9591 H 0 0 0 0 0
|
| 56 |
+
5.4659 19.2657 50.7396 H 0 0 0 0 0
|
| 57 |
+
7.7713 18.8104 50.5840 H 0 0 0 0 0
|
| 58 |
+
6.9368 21.0478 51.3126 H 0 0 0 0 0
|
| 59 |
+
5.0926 22.1512 49.1667 H 0 0 0 0 0
|
| 60 |
+
5.7220 23.0062 50.6461 H 0 0 0 0 0
|
| 61 |
+
2.8139 21.9843 49.3457 H 0 0 0 0 0
|
| 62 |
+
0.7984 21.2545 50.5830 H 0 0 0 0 0
|
| 63 |
+
0.9837 20.5269 52.9398 H 0 0 0 0 0
|
| 64 |
+
3.2036 20.4917 54.0510 H 0 0 0 0 0
|
| 65 |
+
5.2338 21.1827 52.8083 H 0 0 0 0 0
|
| 66 |
+
7.1130 21.9754 48.5666 H 0 0 0 0 0
|
| 67 |
+
8.1023 20.6791 49.0413 H 0 0 0 0 0
|
| 68 |
+
9.0915 22.0401 50.7941 H 0 0 0 0 0
|
| 69 |
+
8.0642 23.3534 50.3536 H 0 0 0 0 0
|
| 70 |
+
10.6542 21.0316 49.0832 H 0 0 0 0 0
|
| 71 |
+
12.1848 21.5218 47.1712 H 0 0 0 0 0
|
| 72 |
+
11.8232 23.5839 45.8227 H 0 0 0 0 0
|
| 73 |
+
8.4844 24.6705 48.3238 H 0 0 0 0 0
|
| 74 |
+
1 2 1 0 0 0
|
| 75 |
+
2 3 1 0 0 0
|
| 76 |
+
3 4 4 0 0 0
|
| 77 |
+
3 10 4 0 0 0
|
| 78 |
+
4 5 4 0 0 0
|
| 79 |
+
5 6 1 0 0 0
|
| 80 |
+
5 7 4 0 0 0
|
| 81 |
+
7 8 4 0 0 0
|
| 82 |
+
7 12 1 0 0 0
|
| 83 |
+
8 9 1 0 0 0
|
| 84 |
+
8 10 4 0 0 0
|
| 85 |
+
10 11 1 0 0 0
|
| 86 |
+
12 13 2 0 0 0
|
| 87 |
+
12 14 2 0 0 0
|
| 88 |
+
12 15 1 0 0 0
|
| 89 |
+
15 16 1 0 0 0
|
| 90 |
+
16 17 1 0 0 0
|
| 91 |
+
17 18 1 0 0 0
|
| 92 |
+
17 19 1 0 0 0
|
| 93 |
+
19 20 1 0 0 0
|
| 94 |
+
19 27 1 0 0 0
|
| 95 |
+
20 21 1 0 0 0
|
| 96 |
+
21 22 4 0 0 0
|
| 97 |
+
21 26 4 0 0 0
|
| 98 |
+
22 23 4 0 0 0
|
| 99 |
+
23 24 4 0 0 0
|
| 100 |
+
24 25 4 0 0 0
|
| 101 |
+
25 26 4 0 0 0
|
| 102 |
+
27 28 1 0 0 0
|
| 103 |
+
28 29 1 0 0 0
|
| 104 |
+
29 30 4 0 0 0
|
| 105 |
+
29 35 4 0 0 0
|
| 106 |
+
30 31 4 0 0 0
|
| 107 |
+
31 32 4 0 0 0
|
| 108 |
+
32 33 4 0 0 0
|
| 109 |
+
33 34 1 0 0 0
|
| 110 |
+
33 35 4 0 0 0
|
| 111 |
+
1 36 1 0 0 0
|
| 112 |
+
1 37 1 0 0 0
|
| 113 |
+
1 38 1 0 0 0
|
| 114 |
+
4 39 1 0 0 0
|
| 115 |
+
6 40 1 0 0 0
|
| 116 |
+
6 41 1 0 0 0
|
| 117 |
+
6 42 1 0 0 0
|
| 118 |
+
9 43 1 0 0 0
|
| 119 |
+
9 44 1 0 0 0
|
| 120 |
+
9 45 1 0 0 0
|
| 121 |
+
11 46 1 0 0 0
|
| 122 |
+
11 47 1 0 0 0
|
| 123 |
+
11 48 1 0 0 0
|
| 124 |
+
15 49 1 0 0 0
|
| 125 |
+
16 50 1 0 0 0
|
| 126 |
+
16 51 1 0 0 0
|
| 127 |
+
17 52 1 0 0 0
|
| 128 |
+
18 53 1 0 0 0
|
| 129 |
+
19 54 1 0 0 0
|
| 130 |
+
20 55 1 0 0 0
|
| 131 |
+
20 56 1 0 0 0
|
| 132 |
+
22 57 1 0 0 0
|
| 133 |
+
23 58 1 0 0 0
|
| 134 |
+
24 59 1 0 0 0
|
| 135 |
+
25 60 1 0 0 0
|
| 136 |
+
26 61 1 0 0 0
|
| 137 |
+
27 62 1 0 0 0
|
| 138 |
+
27 63 1 0 0 0
|
| 139 |
+
28 64 1 0 0 0
|
| 140 |
+
28 65 1 0 0 0
|
| 141 |
+
30 66 1 0 0 0
|
| 142 |
+
31 67 1 0 0 0
|
| 143 |
+
32 68 1 0 0 0
|
| 144 |
+
35 69 1 0 0 0
|
| 145 |
+
M END
|
| 146 |
+
$$$$
|
2c8x/2c8x_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2c8x/2c8x_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2cej/2cej_ligand.mol2
ADDED
|
@@ -0,0 +1,193 @@
|
|
|
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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 21:12:56 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2cej_ligand
|
| 7 |
+
87 90 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C23 14.7990 22.1140 7.9090 C.ar 1 1AH -0.0411
|
| 14 |
+
2 C24 14.2840 20.9720 8.6230 C.ar 1 1AH -0.0604
|
| 15 |
+
3 C25 15.1580 20.1610 9.4240 C.ar 1 1AH -0.0686
|
| 16 |
+
4 C26 16.5570 20.4900 9.5160 C.ar 1 1AH -0.0687
|
| 17 |
+
5 C27 17.0770 21.6270 8.8100 C.ar 1 1AH -0.0686
|
| 18 |
+
6 C28 16.2080 22.4410 8.0080 C.ar 1 1AH -0.0604
|
| 19 |
+
7 C33 9.8270 23.7910 2.8810 C.ar 1 1AH 0.0051
|
| 20 |
+
8 C34 10.3450 24.5120 1.7690 C.ar 1 1AH -0.0524
|
| 21 |
+
9 C35 9.4820 25.3570 1.0200 C.ar 1 1AH -0.0588
|
| 22 |
+
10 C36 8.1050 25.4730 1.3930 C.ar 1 1AH 0.0056
|
| 23 |
+
11 C37 7.5870 24.7400 2.5030 C.ar 1 1AH -0.0588
|
| 24 |
+
12 C38 8.4480 23.8980 3.2480 C.ar 1 1AH -0.0524
|
| 25 |
+
13 C32 10.7490 22.9350 3.6710 C.3 1 1AH 0.0279
|
| 26 |
+
14 C7 5.5460 27.2890 4.6170 C.3 1 1AH 0.0663
|
| 27 |
+
15 C4 12.6900 22.6490 4.6390 C.3 1 1AH 0.0335
|
| 28 |
+
16 O3 8.2660 27.6630 5.1840 O.2 1 1AH -0.3774
|
| 29 |
+
17 N1 8.2980 25.7790 6.4460 N.am 1 1AH -0.2405
|
| 30 |
+
18 C22 13.8670 22.9520 7.0240 C.3 1 1AH 0.0222
|
| 31 |
+
19 O6 14.9360 23.5260 4.9140 O.3 1 1AH -0.3781
|
| 32 |
+
20 O8 6.3440 26.4270 5.4320 O.3 1 1AH -0.2672
|
| 33 |
+
21 C10 14.4260 21.1560 5.2090 C.2 1 1AH 0.2370
|
| 34 |
+
22 O11 13.5450 20.2820 5.1370 O.2 1 1AH -0.3412
|
| 35 |
+
23 N12 15.7200 20.8040 5.1140 N.am 1 1AH -0.2677
|
| 36 |
+
24 C51 16.1280 19.4050 4.9480 C.3 1 1AH 0.1008
|
| 37 |
+
25 C52 16.1050 18.8570 3.5460 C.ar 1 1AH -0.0131
|
| 38 |
+
26 C57 17.1280 17.9010 3.4230 C.ar 1 1AH -0.0360
|
| 39 |
+
27 C53 15.2430 19.1780 2.4470 C.ar 1 1AH -0.0646
|
| 40 |
+
28 C54 15.4520 18.4970 1.2010 C.ar 1 1AH -0.0754
|
| 41 |
+
29 C55 16.5020 17.5210 1.0810 C.ar 1 1AH -0.0755
|
| 42 |
+
30 C59 17.5640 19.1040 5.4340 C.3 1 1AH 0.0952
|
| 43 |
+
31 O60 18.4930 20.0600 4.9250 O.3 1 1AH -0.3856
|
| 44 |
+
32 C30 7.6580 26.6680 5.6650 C.2 1 1AH 0.3216
|
| 45 |
+
33 C56 17.3530 17.2110 2.1980 C.ar 1 1AH -0.0667
|
| 46 |
+
34 C58 17.8820 17.7640 4.7340 C.3 1 1AH 0.0085
|
| 47 |
+
35 C41 9.7180 25.7970 6.8500 C.3 1 1AH 0.1419
|
| 48 |
+
36 C42 9.8000 26.0620 8.3980 C.3 1 1AH 0.0027
|
| 49 |
+
37 C43 9.1510 27.4140 8.8140 C.3 1 1AH -0.0558
|
| 50 |
+
38 C1 13.9900 22.6400 5.4810 C.3 1 1AH 0.1955
|
| 51 |
+
39 C44 11.2420 26.0950 8.9250 C.3 1 1AH -0.0558
|
| 52 |
+
40 C45 10.3790 24.4880 6.3210 C.2 1 1AH 0.2392
|
| 53 |
+
41 N24 11.7750 23.7090 4.4380 N.4 1 1AH 0.3817
|
| 54 |
+
42 O46 10.0150 23.3910 6.7380 O.2 1 1AH -0.3898
|
| 55 |
+
43 N47 11.3600 24.6310 5.3950 N.am 1 1AH -0.2495
|
| 56 |
+
44 BR 6.9720 26.6170 0.4190 Br 1 1AH -0.0561
|
| 57 |
+
45 C86 9.0240 24.9560 9.1370 C.3 1 1AH -0.0558
|
| 58 |
+
46 H1 13.2309 20.7240 8.5549 H 1 1AH 0.0557
|
| 59 |
+
47 H2 14.7654 19.3032 9.9580 H 1 1AH 0.0599
|
| 60 |
+
48 H3 17.2184 19.8784 10.1191 H 1 1AH 0.0559
|
| 61 |
+
49 H4 18.1305 21.8719 8.8829 H 1 1AH 0.0599
|
| 62 |
+
50 H5 16.6047 23.2989 7.4772 H 1 1AH 0.0557
|
| 63 |
+
51 H6 11.3896 24.4175 1.4953 H 1 1AH 0.0566
|
| 64 |
+
52 H7 9.8647 25.9109 0.1704 H 1 1AH 0.0626
|
| 65 |
+
53 H8 6.5410 24.8274 2.7739 H 1 1AH 0.0626
|
| 66 |
+
54 H9 8.0642 23.3371 4.0925 H 1 1AH 0.0566
|
| 67 |
+
55 H10 11.2703 22.2556 2.9806 H 1 1AH 0.0994
|
| 68 |
+
56 H11 10.1526 22.3467 4.3838 H 1 1AH 0.0994
|
| 69 |
+
57 H12 4.5182 26.9000 4.5687 H 1 1AH 0.0575
|
| 70 |
+
58 H13 5.9701 27.3311 3.6029 H 1 1AH 0.0575
|
| 71 |
+
59 H14 5.5356 28.2991 5.0523 H 1 1AH 0.0575
|
| 72 |
+
60 H15 12.0814 21.8370 5.0636 H 1 1AH 0.0838
|
| 73 |
+
61 H16 13.0163 22.3714 3.6259 H 1 1AH 0.0838
|
| 74 |
+
62 H17 7.7489 25.0186 6.7928 H 1 1AH 0.1899
|
| 75 |
+
63 H18 14.1042 24.0145 7.1815 H 1 1AH 0.0443
|
| 76 |
+
64 H19 12.8296 22.7580 7.3339 H 1 1AH 0.0443
|
| 77 |
+
65 H20 14.6452 24.4215 5.0408 H 1 1AH 0.2083
|
| 78 |
+
66 H21 16.4225 21.5144 5.1576 H 1 1AH 0.1887
|
| 79 |
+
67 H22 15.4257 18.8130 5.5532 H 1 1AH 0.0734
|
| 80 |
+
68 H23 14.4550 19.9147 2.5538 H 1 1AH 0.0538
|
| 81 |
+
69 H24 14.8183 18.7182 0.3498 H 1 1AH 0.0541
|
| 82 |
+
70 H25 16.6538 17.0124 0.1358 H 1 1AH 0.0541
|
| 83 |
+
71 H26 17.6218 19.0390 6.5305 H 1 1AH 0.0659
|
| 84 |
+
72 H27 18.2477 20.9280 5.2230 H 1 1AH 0.2103
|
| 85 |
+
73 H28 18.1427 16.4736 2.1100 H 1 1AH 0.0537
|
| 86 |
+
74 H29 18.9626 17.6500 4.5628 H 1 1AH 0.0439
|
| 87 |
+
75 H30 17.5115 16.9100 5.3200 H 1 1AH 0.0439
|
| 88 |
+
76 H31 10.2195 26.6397 6.3517 H 1 1AH 0.0806
|
| 89 |
+
77 H32 9.2387 27.5431 9.9029 H 1 1AH 0.0237
|
| 90 |
+
78 H33 8.0885 27.4137 8.5292 H 1 1AH 0.0237
|
| 91 |
+
79 H34 9.6671 28.2408 8.3040 H 1 1AH 0.0237
|
| 92 |
+
80 H35 11.7516 25.1575 8.6577 H 1 1AH 0.0237
|
| 93 |
+
81 H36 11.2300 26.2067 10.0192 H 1 1AH 0.0237
|
| 94 |
+
82 H37 11.7773 26.9443 8.4756 H 1 1AH 0.0237
|
| 95 |
+
83 H38 12.2266 24.3165 3.7724 H 1 1AH 0.2321
|
| 96 |
+
84 H39 11.8444 25.5058 5.4005 H 1 1AH 0.2383
|
| 97 |
+
85 H40 7.9888 24.9242 8.7663 H 1 1AH 0.0237
|
| 98 |
+
86 H41 9.0206 25.1689 10.2162 H 1 1AH 0.0237
|
| 99 |
+
87 H42 9.5082 23.9850 8.9563 H 1 1AH 0.0237
|
| 100 |
+
@<TRIPOS>BOND
|
| 101 |
+
1 1 2 ar
|
| 102 |
+
2 1 6 ar
|
| 103 |
+
3 18 1 1
|
| 104 |
+
4 2 3 ar
|
| 105 |
+
5 3 4 ar
|
| 106 |
+
6 5 4 ar
|
| 107 |
+
7 6 5 ar
|
| 108 |
+
8 7 8 ar
|
| 109 |
+
9 7 12 ar
|
| 110 |
+
10 13 7 1
|
| 111 |
+
11 8 9 ar
|
| 112 |
+
12 9 10 ar
|
| 113 |
+
13 11 10 ar
|
| 114 |
+
14 10 44 1
|
| 115 |
+
15 12 11 ar
|
| 116 |
+
16 41 13 1
|
| 117 |
+
17 20 14 1
|
| 118 |
+
18 15 38 1
|
| 119 |
+
19 41 15 1
|
| 120 |
+
20 32 16 2
|
| 121 |
+
21 17 32 am
|
| 122 |
+
22 35 17 1
|
| 123 |
+
23 38 18 1
|
| 124 |
+
24 38 19 1
|
| 125 |
+
25 32 20 1
|
| 126 |
+
26 21 22 2
|
| 127 |
+
27 21 23 am
|
| 128 |
+
28 38 21 1
|
| 129 |
+
29 23 24 1
|
| 130 |
+
30 24 25 1
|
| 131 |
+
31 24 30 1
|
| 132 |
+
32 25 26 ar
|
| 133 |
+
33 25 27 ar
|
| 134 |
+
34 26 33 ar
|
| 135 |
+
35 34 26 1
|
| 136 |
+
36 27 28 ar
|
| 137 |
+
37 28 29 ar
|
| 138 |
+
38 33 29 ar
|
| 139 |
+
39 30 31 1
|
| 140 |
+
40 30 34 1
|
| 141 |
+
41 35 36 1
|
| 142 |
+
42 40 35 1
|
| 143 |
+
43 36 37 1
|
| 144 |
+
44 36 39 1
|
| 145 |
+
45 36 45 1
|
| 146 |
+
46 40 42 2
|
| 147 |
+
47 43 40 am
|
| 148 |
+
48 41 43 1
|
| 149 |
+
49 2 46 1
|
| 150 |
+
50 3 47 1
|
| 151 |
+
51 4 48 1
|
| 152 |
+
52 5 49 1
|
| 153 |
+
53 6 50 1
|
| 154 |
+
54 8 51 1
|
| 155 |
+
55 9 52 1
|
| 156 |
+
56 11 53 1
|
| 157 |
+
57 12 54 1
|
| 158 |
+
58 13 55 1
|
| 159 |
+
59 13 56 1
|
| 160 |
+
60 14 57 1
|
| 161 |
+
61 14 58 1
|
| 162 |
+
62 14 59 1
|
| 163 |
+
63 15 60 1
|
| 164 |
+
64 15 61 1
|
| 165 |
+
65 17 62 1
|
| 166 |
+
66 18 63 1
|
| 167 |
+
67 18 64 1
|
| 168 |
+
68 19 65 1
|
| 169 |
+
69 23 66 1
|
| 170 |
+
70 24 67 1
|
| 171 |
+
71 27 68 1
|
| 172 |
+
72 28 69 1
|
| 173 |
+
73 29 70 1
|
| 174 |
+
74 30 71 1
|
| 175 |
+
75 31 72 1
|
| 176 |
+
76 33 73 1
|
| 177 |
+
77 34 74 1
|
| 178 |
+
78 34 75 1
|
| 179 |
+
79 35 76 1
|
| 180 |
+
80 37 77 1
|
| 181 |
+
81 37 78 1
|
| 182 |
+
82 37 79 1
|
| 183 |
+
83 39 80 1
|
| 184 |
+
84 39 81 1
|
| 185 |
+
85 39 82 1
|
| 186 |
+
86 41 83 1
|
| 187 |
+
87 43 84 1
|
| 188 |
+
88 45 85 1
|
| 189 |
+
89 45 86 1
|
| 190 |
+
90 45 87 1
|
| 191 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 192 |
+
1 1AH 1
|
| 193 |
+
|
2cej/2cej_ligand.sdf
ADDED
|
@@ -0,0 +1,183 @@
|
|
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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 |
+
2cej_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
87 90 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.7990 22.1140 7.9090 C 0 0 0 0 0
|
| 6 |
+
14.2840 20.9720 8.6230 C 0 0 0 0 0
|
| 7 |
+
15.1580 20.1610 9.4240 C 0 0 0 0 0
|
| 8 |
+
16.5570 20.4900 9.5160 C 0 0 0 0 0
|
| 9 |
+
17.0770 21.6270 8.8100 C 0 0 0 0 0
|
| 10 |
+
16.2080 22.4410 8.0080 C 0 0 0 0 0
|
| 11 |
+
9.8270 23.7910 2.8810 C 0 0 0 0 0
|
| 12 |
+
10.3450 24.5120 1.7690 C 0 0 0 0 0
|
| 13 |
+
9.4820 25.3570 1.0200 C 0 0 0 0 0
|
| 14 |
+
8.1050 25.4730 1.3930 C 0 0 0 0 0
|
| 15 |
+
7.5870 24.7400 2.5030 C 0 0 0 0 0
|
| 16 |
+
8.4480 23.8980 3.2480 C 0 0 0 0 0
|
| 17 |
+
10.7490 22.9350 3.6710 C 0 0 0 0 0
|
| 18 |
+
5.5460 27.2890 4.6170 C 0 0 0 0 0
|
| 19 |
+
12.6900 22.6490 4.6390 C 0 0 0 0 0
|
| 20 |
+
8.2660 27.6630 5.1840 O 0 0 0 0 0
|
| 21 |
+
8.2980 25.7790 6.4460 N 0 0 0 0 0
|
| 22 |
+
13.8670 22.9520 7.0240 C 0 0 0 0 0
|
| 23 |
+
14.9360 23.5260 4.9140 O 0 0 0 0 0
|
| 24 |
+
6.3440 26.4270 5.4320 O 0 0 0 0 0
|
| 25 |
+
14.4260 21.1560 5.2090 C 0 0 0 0 0
|
| 26 |
+
13.5450 20.2820 5.1370 O 0 0 0 0 0
|
| 27 |
+
15.7200 20.8040 5.1140 N 0 0 0 0 0
|
| 28 |
+
16.1280 19.4050 4.9480 C 0 0 0 0 0
|
| 29 |
+
16.1050 18.8570 3.5460 C 0 0 0 0 0
|
| 30 |
+
17.1280 17.9010 3.4230 C 0 0 0 0 0
|
| 31 |
+
15.2430 19.1780 2.4470 C 0 0 0 0 0
|
| 32 |
+
15.4520 18.4970 1.2010 C 0 0 0 0 0
|
| 33 |
+
16.5020 17.5210 1.0810 C 0 0 0 0 0
|
| 34 |
+
17.5640 19.1040 5.4340 C 0 0 0 0 0
|
| 35 |
+
18.4930 20.0600 4.9250 O 0 0 0 0 0
|
| 36 |
+
7.6580 26.6680 5.6650 C 0 0 0 0 0
|
| 37 |
+
17.3530 17.2110 2.1980 C 0 0 0 0 0
|
| 38 |
+
17.8820 17.7640 4.7340 C 0 0 0 0 0
|
| 39 |
+
9.7180 25.7970 6.8500 C 0 0 0 0 0
|
| 40 |
+
9.8000 26.0620 8.3980 C 0 0 0 0 0
|
| 41 |
+
9.1510 27.4140 8.8140 C 0 0 0 0 0
|
| 42 |
+
13.9900 22.6400 5.4810 C 0 0 0 0 0
|
| 43 |
+
11.2420 26.0950 8.9250 C 0 0 0 0 0
|
| 44 |
+
10.3790 24.4880 6.3210 C 0 0 0 0 0
|
| 45 |
+
11.7750 23.7090 4.4380 N 0 3 0 0 0
|
| 46 |
+
10.0150 23.3910 6.7380 O 0 0 0 0 0
|
| 47 |
+
11.3600 24.6310 5.3950 N 0 0 0 0 0
|
| 48 |
+
6.9720 26.6170 0.4190 Br 0 0 0 0 0
|
| 49 |
+
9.0240 24.9560 9.1370 C 0 0 0 0 0
|
| 50 |
+
13.2251 20.7227 8.5545 H 0 0 0 0 0
|
| 51 |
+
14.7632 19.2985 9.9610 H 0 0 0 0 0
|
| 52 |
+
17.2220 19.8751 10.1224 H 0 0 0 0 0
|
| 53 |
+
18.1363 21.8732 8.8833 H 0 0 0 0 0
|
| 54 |
+
16.6069 23.3036 7.4743 H 0 0 0 0 0
|
| 55 |
+
11.3954 24.4170 1.4938 H 0 0 0 0 0
|
| 56 |
+
9.8668 25.9140 0.1657 H 0 0 0 0 0
|
| 57 |
+
6.5353 24.8279 2.7754 H 0 0 0 0 0
|
| 58 |
+
8.0621 23.3340 4.0971 H 0 0 0 0 0
|
| 59 |
+
11.2811 22.2929 2.9691 H 0 0 0 0 0
|
| 60 |
+
10.1462 22.3854 4.3939 H 0 0 0 0 0
|
| 61 |
+
5.5365 28.2895 5.0494 H 0 0 0 0 0
|
| 62 |
+
5.9673 27.3299 3.6125 H 0 0 0 0 0
|
| 63 |
+
4.5279 26.9025 4.5699 H 0 0 0 0 0
|
| 64 |
+
12.0738 21.9516 5.2064 H 0 0 0 0 0
|
| 65 |
+
13.0964 22.5360 3.6339 H 0 0 0 0 0
|
| 66 |
+
7.7379 25.0034 6.7997 H 0 0 0 0 0
|
| 67 |
+
14.1425 23.9972 7.1646 H 0 0 0 0 0
|
| 68 |
+
12.8445 22.7175 7.3198 H 0 0 0 0 0
|
| 69 |
+
15.7386 23.5153 5.4407 H 0 0 0 0 0
|
| 70 |
+
16.4365 21.5286 5.1585 H 0 0 0 0 0
|
| 71 |
+
15.3600 18.9276 5.5566 H 0 0 0 0 0
|
| 72 |
+
14.4507 19.9188 2.5544 H 0 0 0 0 0
|
| 73 |
+
14.8147 18.7195 0.3451 H 0 0 0 0 0
|
| 74 |
+
16.6546 17.0096 0.1306 H 0 0 0 0 0
|
| 75 |
+
17.6338 19.1066 6.5218 H 0 0 0 0 0
|
| 76 |
+
19.3741 19.8487 5.2423 H 0 0 0 0 0
|
| 77 |
+
18.1470 16.4695 2.1095 H 0 0 0 0 0
|
| 78 |
+
18.9499 17.5915 4.6001 H 0 0 0 0 0
|
| 79 |
+
17.5797 16.8928 5.3151 H 0 0 0 0 0
|
| 80 |
+
10.2953 26.6094 6.4085 H 0 0 0 0 0
|
| 81 |
+
9.6632 28.2323 8.3080 H 0 0 0 0 0
|
| 82 |
+
8.0983 27.4124 8.5313 H 0 0 0 0 0
|
| 83 |
+
9.2385 27.5408 9.8931 H 0 0 0 0 0
|
| 84 |
+
11.7221 25.1368 8.7264 H 0 0 0 0 0
|
| 85 |
+
11.7930 26.8900 8.4225 H 0 0 0 0 0
|
| 86 |
+
11.2308 26.2816 9.9989 H 0 0 0 0 0
|
| 87 |
+
12.2265 24.5189 4.0130 H 0 0 0 0 0
|
| 88 |
+
11.8541 25.5233 5.4006 H 0 0 0 0 0
|
| 89 |
+
7.9825 24.9680 8.8158 H 0 0 0 0 0
|
| 90 |
+
9.4659 23.9869 8.9052 H 0 0 0 0 0
|
| 91 |
+
9.0763 25.1330 10.2113 H 0 0 0 0 0
|
| 92 |
+
1 2 4 0 0 0
|
| 93 |
+
1 6 4 0 0 0
|
| 94 |
+
18 1 1 0 0 0
|
| 95 |
+
2 3 4 0 0 0
|
| 96 |
+
3 4 4 0 0 0
|
| 97 |
+
5 4 4 0 0 0
|
| 98 |
+
6 5 4 0 0 0
|
| 99 |
+
7 8 4 0 0 0
|
| 100 |
+
7 12 4 0 0 0
|
| 101 |
+
13 7 1 0 0 0
|
| 102 |
+
8 9 4 0 0 0
|
| 103 |
+
9 10 4 0 0 0
|
| 104 |
+
11 10 4 0 0 0
|
| 105 |
+
10 44 1 0 0 0
|
| 106 |
+
12 11 4 0 0 0
|
| 107 |
+
41 13 1 0 0 0
|
| 108 |
+
20 14 1 0 0 0
|
| 109 |
+
15 38 1 0 0 0
|
| 110 |
+
41 15 1 0 0 0
|
| 111 |
+
32 16 2 0 0 0
|
| 112 |
+
17 32 1 0 0 0
|
| 113 |
+
35 17 1 0 0 0
|
| 114 |
+
38 18 1 0 0 0
|
| 115 |
+
38 19 1 0 0 0
|
| 116 |
+
32 20 1 0 0 0
|
| 117 |
+
21 22 2 0 0 0
|
| 118 |
+
21 23 1 0 0 0
|
| 119 |
+
38 21 1 0 0 0
|
| 120 |
+
23 24 1 0 0 0
|
| 121 |
+
24 25 1 0 0 0
|
| 122 |
+
24 30 1 0 0 0
|
| 123 |
+
25 26 4 0 0 0
|
| 124 |
+
25 27 4 0 0 0
|
| 125 |
+
26 33 4 0 0 0
|
| 126 |
+
34 26 1 0 0 0
|
| 127 |
+
27 28 4 0 0 0
|
| 128 |
+
28 29 4 0 0 0
|
| 129 |
+
33 29 4 0 0 0
|
| 130 |
+
30 31 1 0 0 0
|
| 131 |
+
30 34 1 0 0 0
|
| 132 |
+
35 36 1 0 0 0
|
| 133 |
+
40 35 1 0 0 0
|
| 134 |
+
36 37 1 0 0 0
|
| 135 |
+
36 39 1 0 0 0
|
| 136 |
+
36 45 1 0 0 0
|
| 137 |
+
40 42 2 0 0 0
|
| 138 |
+
43 40 1 0 0 0
|
| 139 |
+
41 43 1 0 0 0
|
| 140 |
+
2 46 1 0 0 0
|
| 141 |
+
3 47 1 0 0 0
|
| 142 |
+
4 48 1 0 0 0
|
| 143 |
+
5 49 1 0 0 0
|
| 144 |
+
6 50 1 0 0 0
|
| 145 |
+
8 51 1 0 0 0
|
| 146 |
+
9 52 1 0 0 0
|
| 147 |
+
11 53 1 0 0 0
|
| 148 |
+
12 54 1 0 0 0
|
| 149 |
+
13 55 1 0 0 0
|
| 150 |
+
13 56 1 0 0 0
|
| 151 |
+
14 57 1 0 0 0
|
| 152 |
+
14 58 1 0 0 0
|
| 153 |
+
14 59 1 0 0 0
|
| 154 |
+
15 60 1 0 0 0
|
| 155 |
+
15 61 1 0 0 0
|
| 156 |
+
17 62 1 0 0 0
|
| 157 |
+
18 63 1 0 0 0
|
| 158 |
+
18 64 1 0 0 0
|
| 159 |
+
19 65 1 0 0 0
|
| 160 |
+
23 66 1 0 0 0
|
| 161 |
+
24 67 1 0 0 0
|
| 162 |
+
27 68 1 0 0 0
|
| 163 |
+
28 69 1 0 0 0
|
| 164 |
+
29 70 1 0 0 0
|
| 165 |
+
30 71 1 0 0 0
|
| 166 |
+
31 72 1 0 0 0
|
| 167 |
+
33 73 1 0 0 0
|
| 168 |
+
34 74 1 0 0 0
|
| 169 |
+
34 75 1 0 0 0
|
| 170 |
+
35 76 1 0 0 0
|
| 171 |
+
37 77 1 0 0 0
|
| 172 |
+
37 78 1 0 0 0
|
| 173 |
+
37 79 1 0 0 0
|
| 174 |
+
39 80 1 0 0 0
|
| 175 |
+
39 81 1 0 0 0
|
| 176 |
+
39 82 1 0 0 0
|
| 177 |
+
41 83 1 0 0 0
|
| 178 |
+
43 84 1 0 0 0
|
| 179 |
+
45 85 1 0 0 0
|
| 180 |
+
45 86 1 0 0 0
|
| 181 |
+
45 87 1 0 0 0
|
| 182 |
+
M END
|
| 183 |
+
$$$$
|