Add batch 31
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1hi4/1hi4_ligand.mol2 +94 -0
- 1hi4/1hi4_ligand.sdf +92 -0
- 1hi4/1hi4_protein_esmfold_aligned_tr_fix.pdb +1100 -0
- 1hi4/1hi4_protein_processed_fix.pdb +0 -0
- 1jn2/1jn2_ligand.mol2 +126 -0
- 1jn2/1jn2_ligand.sdf +118 -0
- 1jn2/1jn2_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1jn2/1jn2_protein_processed_fix.pdb +0 -0
- 1m48/1m48_ligand.mol2 +146 -0
- 1m48/1m48_ligand.sdf +134 -0
- 1m48/1m48_protein_esmfold_aligned_tr_fix.pdb +1006 -0
- 1m48/1m48_protein_processed_fix.pdb +0 -0
- 1oz0/1oz0_ligand.mol2 +194 -0
- 1oz0/1oz0_ligand.sdf +192 -0
- 1oz0/1oz0_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1oz0/1oz0_protein_processed_fix.pdb +0 -0
- 1rne/1rne_ligand.mol2 +246 -0
- 1rne/1rne_ligand.sdf +234 -0
- 1rne/1rne_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1rne/1rne_protein_processed_fix.pdb +0 -0
- 1x8j/1x8j_ligand.mol2 +121 -0
- 1x8j/1x8j_ligand.sdf +111 -0
- 1x8j/1x8j_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1x8j/1x8j_protein_processed_fix.pdb +0 -0
- 1xk9/1xk9_ligand.mol2 +98 -0
- 1xk9/1xk9_ligand.sdf +88 -0
- 1xk9/1xk9_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1xk9/1xk9_protein_processed_fix.pdb +0 -0
- 2cct/2cct_ligand.mol2 +110 -0
- 2cct/2cct_ligand.sdf +98 -0
- 2cct/2cct_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2cct/2cct_protein_processed_fix.pdb +0 -0
- 2ea2/2ea2_ligand.mol2 +93 -0
- 2ea2/2ea2_ligand.sdf +85 -0
- 2ea2/2ea2_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2ea2/2ea2_protein_processed_fix.pdb +0 -0
- 2h4k/2h4k_ligand.mol2 +71 -0
- 2h4k/2h4k_ligand.sdf +65 -0
- 2h4k/2h4k_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2h4k/2h4k_protein_processed_fix.pdb +0 -0
- 2k46/2k46_ligand.mol2 +107 -0
- 2k46/2k46_ligand.sdf +97 -0
- 2k46/2k46_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2k46/2k46_protein_processed_fix.pdb +0 -0
- 2p59/2p59_ligand.mol2 +234 -0
- 2p59/2p59_ligand.sdf +222 -0
- 2p59/2p59_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2p59/2p59_protein_processed_fix.pdb +0 -0
- 2wqb/2wqb_ligand.mol2 +120 -0
- 2wqb/2wqb_ligand.sdf +110 -0
1hi4/1hi4_ligand.mol2
ADDED
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@@ -0,0 +1,94 @@
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
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| 3 |
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###
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| 5 |
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@<TRIPOS>MOLECULE
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| 6 |
+
1hi4_ligand
|
| 7 |
+
38 40 1 0 0
|
| 8 |
+
SMALL
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| 9 |
+
GAST_HUCK
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| 10 |
+
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| 11 |
+
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| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 P1 10.0960 17.7550 12.3850 P.3 1 A3P 0.2013
|
| 14 |
+
2 O1P 10.5140 16.3440 12.6620 O.co2 1 A3P -0.5537
|
| 15 |
+
3 O2P 9.4380 17.9850 11.0560 O.co2 1 A3P -0.5537
|
| 16 |
+
4 O3P 9.7920 18.6320 13.5340 O.co2 1 A3P -0.5537
|
| 17 |
+
5 P2 14.4390 14.6320 9.6390 P.3 1 A3P 0.2008
|
| 18 |
+
6 O4P 15.6900 13.9260 10.0510 O.co2 1 A3P -0.5537
|
| 19 |
+
7 O5P 13.2800 13.7430 9.3380 O.co2 1 A3P -0.5537
|
| 20 |
+
8 O6P 14.5180 15.9220 8.9550 O.co2 1 A3P -0.5537
|
| 21 |
+
9 O5 13.9260 15.1580 11.1170 O.3 1 A3P -0.2734
|
| 22 |
+
10 C5 14.6380 16.0680 11.9950 C.3 1 A3P 0.1075
|
| 23 |
+
11 C4 13.7740 17.3130 12.3940 C.3 1 A3P 0.1229
|
| 24 |
+
12 O4 14.7050 18.4580 12.4880 O.3 1 A3P -0.3361
|
| 25 |
+
13 C3 12.6980 17.7600 11.3500 C.3 1 A3P 0.1487
|
| 26 |
+
14 O3 11.5320 18.3890 12.0040 O.3 1 A3P -0.2674
|
| 27 |
+
15 C2 13.4860 18.7190 10.4930 C.3 1 A3P 0.1432
|
| 28 |
+
16 O2 12.7340 19.5170 9.5820 O.3 1 A3P -0.3832
|
| 29 |
+
17 C1 14.2460 19.5000 11.5870 C.3 1 A3P 0.2013
|
| 30 |
+
18 N9 15.3870 20.3150 11.0430 N.pl3 1 A3P -0.1919
|
| 31 |
+
19 C8 15.5640 20.8240 9.7590 C.2 1 A3P 0.1123
|
| 32 |
+
20 N7 16.6740 21.5130 9.5740 N.2 1 A3P -0.2958
|
| 33 |
+
21 C5 17.3000 21.4780 10.8110 C.ar 1 A3P 0.1045
|
| 34 |
+
22 C6 18.5420 22.0350 11.2950 C.ar 1 A3P 0.1298
|
| 35 |
+
23 N6 19.3540 22.7430 10.5240 N.pl3 1 A3P -0.3152
|
| 36 |
+
24 N1 18.8970 21.8150 12.6350 N.ar 1 A3P -0.2698
|
| 37 |
+
25 C2 18.0650 21.0780 13.4610 C.ar 1 A3P 0.0533
|
| 38 |
+
26 N3 16.8540 20.4930 13.1120 N.ar 1 A3P -0.2714
|
| 39 |
+
27 C4 16.5270 20.7350 11.7620 C.ar 1 A3P 0.1613
|
| 40 |
+
28 H1 15.5450 16.4180 11.4804 H 1 A3P 0.0639
|
| 41 |
+
29 H2 14.9211 15.5269 12.9099 H 1 A3P 0.0639
|
| 42 |
+
30 H3 13.2851 17.1154 13.3594 H 1 A3P 0.0654
|
| 43 |
+
31 H4 12.3487 16.9042 10.7537 H 1 A3P 0.0704
|
| 44 |
+
32 H5 14.2052 18.1517 9.8840 H 1 A3P 0.0680
|
| 45 |
+
33 H6 13.3237 20.0812 9.0956 H 1 A3P 0.2101
|
| 46 |
+
34 H7 13.5567 20.1782 12.1112 H 1 A3P 0.0996
|
| 47 |
+
35 H8 14.8375 20.6646 8.9636 H 1 A3P 0.1349
|
| 48 |
+
36 H9 20.2305 23.1220 10.9102 H 1 A3P 0.1820
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| 49 |
+
37 H10 19.1089 22.9145 9.5384 H 1 A3P 0.1820
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| 50 |
+
38 H11 18.3923 20.9436 14.4856 H 1 A3P 0.0996
|
| 51 |
+
@<TRIPOS>BOND
|
| 52 |
+
1 1 2 ar
|
| 53 |
+
2 1 3 ar
|
| 54 |
+
3 1 4 ar
|
| 55 |
+
4 14 1 1
|
| 56 |
+
5 5 6 ar
|
| 57 |
+
6 5 7 ar
|
| 58 |
+
7 5 8 ar
|
| 59 |
+
8 9 5 1
|
| 60 |
+
9 10 9 1
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| 61 |
+
10 11 10 1
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| 62 |
+
11 11 12 1
|
| 63 |
+
12 13 11 1
|
| 64 |
+
13 12 17 1
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| 65 |
+
14 13 14 1
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| 66 |
+
15 13 15 1
|
| 67 |
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16 15 16 1
|
| 68 |
+
17 15 17 1
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| 69 |
+
18 17 18 1
|
| 70 |
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19 18 19 1
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| 71 |
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20 18 27 1
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| 72 |
+
21 19 20 2
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| 73 |
+
22 20 21 1
|
| 74 |
+
23 21 22 ar
|
| 75 |
+
24 21 27 ar
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| 76 |
+
25 22 23 1
|
| 77 |
+
26 22 24 ar
|
| 78 |
+
27 24 25 ar
|
| 79 |
+
28 25 26 ar
|
| 80 |
+
29 26 27 ar
|
| 81 |
+
30 10 28 1
|
| 82 |
+
31 10 29 1
|
| 83 |
+
32 11 30 1
|
| 84 |
+
33 13 31 1
|
| 85 |
+
34 15 32 1
|
| 86 |
+
35 16 33 1
|
| 87 |
+
36 17 34 1
|
| 88 |
+
37 19 35 1
|
| 89 |
+
38 23 36 1
|
| 90 |
+
39 23 37 1
|
| 91 |
+
40 25 38 1
|
| 92 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 93 |
+
1 A3P 1
|
| 94 |
+
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1hi4/1hi4_ligand.sdf
ADDED
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@@ -0,0 +1,92 @@
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| 1 |
+
1hi4_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
10.0960 17.7550 12.3850 P 0 0 0 0 0
|
| 6 |
+
10.5140 16.3440 12.6620 O 0 0 0 0 0
|
| 7 |
+
9.4380 17.9850 11.0560 O 0 0 0 0 0
|
| 8 |
+
9.7920 18.6320 13.5340 O 0 0 0 0 0
|
| 9 |
+
14.4390 14.6320 9.6390 P 0 0 0 0 0
|
| 10 |
+
15.6900 13.9260 10.0510 O 0 0 0 0 0
|
| 11 |
+
13.2800 13.7430 9.3380 O 0 0 0 0 0
|
| 12 |
+
14.5180 15.9220 8.9550 O 0 0 0 0 0
|
| 13 |
+
13.9260 15.1580 11.1170 O 0 0 0 0 0
|
| 14 |
+
14.6380 16.0680 11.9950 C 0 0 0 0 0
|
| 15 |
+
13.7740 17.3130 12.3940 C 0 0 0 0 0
|
| 16 |
+
14.7050 18.4580 12.4880 O 0 0 0 0 0
|
| 17 |
+
12.6980 17.7600 11.3500 C 0 0 0 0 0
|
| 18 |
+
11.5320 18.3890 12.0040 O 0 0 0 0 0
|
| 19 |
+
13.4860 18.7190 10.4930 C 0 0 0 0 0
|
| 20 |
+
12.7340 19.5170 9.5820 O 0 0 0 0 0
|
| 21 |
+
14.2460 19.5000 11.5870 C 0 0 0 0 0
|
| 22 |
+
15.3870 20.3150 11.0430 N 0 0 0 0 0
|
| 23 |
+
15.5640 20.8240 9.7590 C 0 0 0 0 0
|
| 24 |
+
16.6740 21.5130 9.5740 N 0 0 0 0 0
|
| 25 |
+
17.3000 21.4780 10.8110 C 0 0 0 0 0
|
| 26 |
+
18.5420 22.0350 11.2950 C 0 0 0 0 0
|
| 27 |
+
19.3540 22.7430 10.5240 N 0 0 0 0 0
|
| 28 |
+
18.8970 21.8150 12.6350 N 0 0 0 0 0
|
| 29 |
+
18.0650 21.0780 13.4610 C 0 0 0 0 0
|
| 30 |
+
16.8540 20.4930 13.1120 N 0 0 0 0 0
|
| 31 |
+
16.5270 20.7350 11.7620 C 0 0 0 0 0
|
| 32 |
+
10.6788 15.8914 11.8316 H 0 0 0 0 0
|
| 33 |
+
9.7484 17.3281 10.4285 H 0 0 0 0 0
|
| 34 |
+
15.4622 13.1000 10.4838 H 0 0 0 0 0
|
| 35 |
+
13.3549 12.9361 9.8527 H 0 0 0 0 0
|
| 36 |
+
15.5205 16.4262 11.4650 H 0 0 0 0 0
|
| 37 |
+
14.8912 15.5273 12.9070 H 0 0 0 0 0
|
| 38 |
+
13.2495 17.0306 13.3068 H 0 0 0 0 0
|
| 39 |
+
12.2549 16.9435 10.7798 H 0 0 0 0 0
|
| 40 |
+
14.1260 18.2259 9.7614 H 0 0 0 0 0
|
| 41 |
+
13.3299 20.0871 9.0905 H 0 0 0 0 0
|
| 42 |
+
13.6129 20.2406 12.0756 H 0 0 0 0 0
|
| 43 |
+
14.8368 20.6645 8.9628 H 0 0 0 0 0
|
| 44 |
+
19.1112 22.9128 9.5480 H 0 0 0 0 0
|
| 45 |
+
20.2219 23.1183 10.9064 H 0 0 0 0 0
|
| 46 |
+
18.3941 20.9429 14.4913 H 0 0 0 0 0
|
| 47 |
+
1 2 1 0 0 0
|
| 48 |
+
1 3 1 0 0 0
|
| 49 |
+
1 4 2 0 0 0
|
| 50 |
+
14 1 1 0 0 0
|
| 51 |
+
5 6 1 0 0 0
|
| 52 |
+
5 7 1 0 0 0
|
| 53 |
+
5 8 2 0 0 0
|
| 54 |
+
9 5 1 0 0 0
|
| 55 |
+
10 9 1 0 0 0
|
| 56 |
+
11 10 1 0 0 0
|
| 57 |
+
11 12 1 0 0 0
|
| 58 |
+
13 11 1 0 0 0
|
| 59 |
+
12 17 1 0 0 0
|
| 60 |
+
13 14 1 0 0 0
|
| 61 |
+
13 15 1 0 0 0
|
| 62 |
+
15 16 1 0 0 0
|
| 63 |
+
15 17 1 0 0 0
|
| 64 |
+
17 18 1 0 0 0
|
| 65 |
+
18 19 4 0 0 0
|
| 66 |
+
18 27 4 0 0 0
|
| 67 |
+
19 20 4 0 0 0
|
| 68 |
+
20 21 4 0 0 0
|
| 69 |
+
21 22 4 0 0 0
|
| 70 |
+
21 27 4 0 0 0
|
| 71 |
+
22 23 1 0 0 0
|
| 72 |
+
22 24 4 0 0 0
|
| 73 |
+
24 25 4 0 0 0
|
| 74 |
+
25 26 4 0 0 0
|
| 75 |
+
26 27 4 0 0 0
|
| 76 |
+
2 28 1 0 0 0
|
| 77 |
+
3 29 1 0 0 0
|
| 78 |
+
6 30 1 0 0 0
|
| 79 |
+
7 31 1 0 0 0
|
| 80 |
+
10 32 1 0 0 0
|
| 81 |
+
10 33 1 0 0 0
|
| 82 |
+
11 34 1 0 0 0
|
| 83 |
+
13 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 |
+
19 39 1 0 0 0
|
| 88 |
+
23 40 1 0 0 0
|
| 89 |
+
23 41 1 0 0 0
|
| 90 |
+
25 42 1 0 0 0
|
| 91 |
+
M END
|
| 92 |
+
$$$$
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1hi4/1hi4_protein_esmfold_aligned_tr_fix.pdb
ADDED
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@@ -0,0 +1,1100 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N MET A 1 7.115 14.937 12.239 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA MET A 1 6.991 15.410 13.615 1.00 0.00 C
|
| 4 |
+
ATOM 3 C MET A 1 7.607 14.413 14.592 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB MET A 1 5.525 15.653 13.972 1.00 0.00 C
|
| 6 |
+
ATOM 5 O MET A 1 7.363 13.210 14.491 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG MET A 1 5.323 16.298 15.333 1.00 0.00 C
|
| 8 |
+
ATOM 7 SD MET A 1 3.555 16.619 15.705 1.00 0.00 S
|
| 9 |
+
ATOM 8 CE MET A 1 3.157 17.792 14.378 1.00 0.00 C
|
| 10 |
+
ATOM 9 N LYS A 2 8.301 14.874 15.579 1.00 0.00 N
|
| 11 |
+
ATOM 10 CA LYS A 2 8.975 14.072 16.596 1.00 0.00 C
|
| 12 |
+
ATOM 11 C LYS A 2 8.020 13.704 17.729 1.00 0.00 C
|
| 13 |
+
ATOM 12 CB LYS A 2 10.188 14.819 17.154 1.00 0.00 C
|
| 14 |
+
ATOM 13 O LYS A 2 7.374 14.578 18.310 1.00 0.00 O
|
| 15 |
+
ATOM 14 CG LYS A 2 10.953 14.048 18.220 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD LYS A 2 12.029 14.910 18.868 1.00 0.00 C
|
| 17 |
+
ATOM 16 CE LYS A 2 11.430 15.908 19.849 1.00 0.00 C
|
| 18 |
+
ATOM 17 NZ LYS A 2 10.976 15.245 21.108 1.00 0.00 N
|
| 19 |
+
ATOM 18 N PRO A 3 7.851 12.382 17.959 1.00 0.00 N
|
| 20 |
+
ATOM 19 CA PRO A 3 7.045 12.024 19.127 1.00 0.00 C
|
| 21 |
+
ATOM 20 C PRO A 3 7.568 12.649 20.419 1.00 0.00 C
|
| 22 |
+
ATOM 21 CB PRO A 3 7.155 10.497 19.177 1.00 0.00 C
|
| 23 |
+
ATOM 22 O PRO A 3 8.781 12.791 20.594 1.00 0.00 O
|
| 24 |
+
ATOM 23 CG PRO A 3 7.568 10.099 17.797 1.00 0.00 C
|
| 25 |
+
ATOM 24 CD PRO A 3 8.440 11.182 17.229 1.00 0.00 C
|
| 26 |
+
ATOM 25 N PRO A 4 6.728 13.074 21.318 1.00 0.00 N
|
| 27 |
+
ATOM 26 CA PRO A 4 7.129 13.845 22.498 1.00 0.00 C
|
| 28 |
+
ATOM 27 C PRO A 4 8.057 13.064 23.425 1.00 0.00 C
|
| 29 |
+
ATOM 28 CB PRO A 4 5.797 14.151 23.188 1.00 0.00 C
|
| 30 |
+
ATOM 29 O PRO A 4 8.855 13.662 24.151 1.00 0.00 O
|
| 31 |
+
ATOM 30 CG PRO A 4 4.827 13.183 22.591 1.00 0.00 C
|
| 32 |
+
ATOM 31 CD PRO A 4 5.309 12.809 21.219 1.00 0.00 C
|
| 33 |
+
ATOM 32 N GLN A 5 8.022 11.782 23.406 1.00 0.00 N
|
| 34 |
+
ATOM 33 CA GLN A 5 8.804 10.989 24.348 1.00 0.00 C
|
| 35 |
+
ATOM 34 C GLN A 5 10.267 10.911 23.918 1.00 0.00 C
|
| 36 |
+
ATOM 35 CB GLN A 5 8.220 9.582 24.481 1.00 0.00 C
|
| 37 |
+
ATOM 36 O GLN A 5 11.112 10.410 24.664 1.00 0.00 O
|
| 38 |
+
ATOM 37 CG GLN A 5 8.314 8.754 23.207 1.00 0.00 C
|
| 39 |
+
ATOM 38 CD GLN A 5 7.055 8.828 22.364 1.00 0.00 C
|
| 40 |
+
ATOM 39 NE2 GLN A 5 6.753 7.748 21.651 1.00 0.00 N
|
| 41 |
+
ATOM 40 OE1 GLN A 5 6.358 9.848 22.354 1.00 0.00 O
|
| 42 |
+
ATOM 41 N PHE A 6 10.540 11.353 22.703 1.00 0.00 N
|
| 43 |
+
ATOM 42 CA PHE A 6 11.913 11.254 22.225 1.00 0.00 C
|
| 44 |
+
ATOM 43 C PHE A 6 12.596 12.617 22.254 1.00 0.00 C
|
| 45 |
+
ATOM 44 CB PHE A 6 11.952 10.678 20.806 1.00 0.00 C
|
| 46 |
+
ATOM 45 O PHE A 6 11.940 13.648 22.089 1.00 0.00 O
|
| 47 |
+
ATOM 46 CG PHE A 6 11.573 9.223 20.731 1.00 0.00 C
|
| 48 |
+
ATOM 47 CD1 PHE A 6 12.411 8.246 21.254 1.00 0.00 C
|
| 49 |
+
ATOM 48 CD2 PHE A 6 10.380 8.833 20.138 1.00 0.00 C
|
| 50 |
+
ATOM 49 CE1 PHE A 6 12.065 6.898 21.187 1.00 0.00 C
|
| 51 |
+
ATOM 50 CE2 PHE A 6 10.026 7.488 20.066 1.00 0.00 C
|
| 52 |
+
ATOM 51 CZ PHE A 6 10.870 6.523 20.590 1.00 0.00 C
|
| 53 |
+
ATOM 52 N THR A 7 13.886 12.688 22.521 1.00 0.00 N
|
| 54 |
+
ATOM 53 CA THR A 7 14.695 13.827 22.103 1.00 0.00 C
|
| 55 |
+
ATOM 54 C THR A 7 14.915 13.810 20.594 1.00 0.00 C
|
| 56 |
+
ATOM 55 CB THR A 7 16.056 13.840 22.824 1.00 0.00 C
|
| 57 |
+
ATOM 56 O THR A 7 14.625 12.813 19.930 1.00 0.00 O
|
| 58 |
+
ATOM 57 CG2 THR A 7 15.881 13.696 24.332 1.00 0.00 C
|
| 59 |
+
ATOM 58 OG1 THR A 7 16.855 12.753 22.342 1.00 0.00 O
|
| 60 |
+
ATOM 59 N TRP A 8 15.407 14.898 20.061 1.00 0.00 N
|
| 61 |
+
ATOM 60 CA TRP A 8 15.698 14.948 18.632 1.00 0.00 C
|
| 62 |
+
ATOM 61 C TRP A 8 16.739 13.901 18.251 1.00 0.00 C
|
| 63 |
+
ATOM 62 CB TRP A 8 16.188 16.343 18.232 1.00 0.00 C
|
| 64 |
+
ATOM 63 O TRP A 8 16.623 13.252 17.209 1.00 0.00 O
|
| 65 |
+
ATOM 64 CG TRP A 8 15.104 17.377 18.180 1.00 0.00 C
|
| 66 |
+
ATOM 65 CD1 TRP A 8 14.951 18.453 19.009 1.00 0.00 C
|
| 67 |
+
ATOM 66 CD2 TRP A 8 14.017 17.430 17.250 1.00 0.00 C
|
| 68 |
+
ATOM 67 CE2 TRP A 8 13.244 18.567 17.575 1.00 0.00 C
|
| 69 |
+
ATOM 68 CE3 TRP A 8 13.622 16.625 16.173 1.00 0.00 C
|
| 70 |
+
ATOM 69 NE1 TRP A 8 13.835 19.173 18.650 1.00 0.00 N
|
| 71 |
+
ATOM 70 CH2 TRP A 8 11.733 18.115 15.810 1.00 0.00 C
|
| 72 |
+
ATOM 71 CZ2 TRP A 8 12.098 18.918 16.858 1.00 0.00 C
|
| 73 |
+
ATOM 72 CZ3 TRP A 8 12.481 16.977 15.461 1.00 0.00 C
|
| 74 |
+
ATOM 73 N ALA A 9 17.738 13.666 19.065 1.00 0.00 N
|
| 75 |
+
ATOM 74 CA ALA A 9 18.778 12.679 18.784 1.00 0.00 C
|
| 76 |
+
ATOM 75 C ALA A 9 18.207 11.264 18.789 1.00 0.00 C
|
| 77 |
+
ATOM 76 CB ALA A 9 19.911 12.796 19.802 1.00 0.00 C
|
| 78 |
+
ATOM 77 O ALA A 9 18.545 10.449 17.928 1.00 0.00 O
|
| 79 |
+
ATOM 78 N GLN A 10 17.331 11.001 19.781 1.00 0.00 N
|
| 80 |
+
ATOM 79 CA GLN A 10 16.711 9.684 19.882 1.00 0.00 C
|
| 81 |
+
ATOM 80 C GLN A 10 15.806 9.408 18.684 1.00 0.00 C
|
| 82 |
+
ATOM 81 CB GLN A 10 15.914 9.563 21.181 1.00 0.00 C
|
| 83 |
+
ATOM 82 O GLN A 10 15.786 8.294 18.157 1.00 0.00 O
|
| 84 |
+
ATOM 83 CG GLN A 10 16.782 9.486 22.430 1.00 0.00 C
|
| 85 |
+
ATOM 84 CD GLN A 10 15.981 9.632 23.711 1.00 0.00 C
|
| 86 |
+
ATOM 85 NE2 GLN A 10 16.583 9.250 24.833 1.00 0.00 N
|
| 87 |
+
ATOM 86 OE1 GLN A 10 14.833 10.086 23.693 1.00 0.00 O
|
| 88 |
+
ATOM 87 N TRP A 11 15.154 10.428 18.278 1.00 0.00 N
|
| 89 |
+
ATOM 88 CA TRP A 11 14.278 10.259 17.123 1.00 0.00 C
|
| 90 |
+
ATOM 89 C TRP A 11 15.090 10.103 15.842 1.00 0.00 C
|
| 91 |
+
ATOM 90 CB TRP A 11 13.322 11.449 16.996 1.00 0.00 C
|
| 92 |
+
ATOM 91 O TRP A 11 14.740 9.304 14.971 1.00 0.00 O
|
| 93 |
+
ATOM 92 CG TRP A 11 12.377 11.346 15.836 1.00 0.00 C
|
| 94 |
+
ATOM 93 CD1 TRP A 11 12.323 12.166 14.742 1.00 0.00 C
|
| 95 |
+
ATOM 94 CD2 TRP A 11 11.344 10.373 15.659 1.00 0.00 C
|
| 96 |
+
ATOM 95 CE2 TRP A 11 10.704 10.660 14.434 1.00 0.00 C
|
| 97 |
+
ATOM 96 CE3 TRP A 11 10.899 9.282 16.418 1.00 0.00 C
|
| 98 |
+
ATOM 97 NE1 TRP A 11 11.319 11.758 13.894 1.00 0.00 N
|
| 99 |
+
ATOM 98 CH2 TRP A 11 9.223 8.834 14.712 1.00 0.00 C
|
| 100 |
+
ATOM 99 CZ2 TRP A 11 9.639 9.896 13.950 1.00 0.00 C
|
| 101 |
+
ATOM 100 CZ3 TRP A 11 9.840 8.522 15.935 1.00 0.00 C
|
| 102 |
+
ATOM 101 N PHE A 12 16.200 10.885 15.760 1.00 0.00 N
|
| 103 |
+
ATOM 102 CA PHE A 12 17.110 10.719 14.633 1.00 0.00 C
|
| 104 |
+
ATOM 103 C PHE A 12 17.580 9.273 14.527 1.00 0.00 C
|
| 105 |
+
ATOM 104 CB PHE A 12 18.316 11.655 14.773 1.00 0.00 C
|
| 106 |
+
ATOM 105 O PHE A 12 17.569 8.691 13.441 1.00 0.00 O
|
| 107 |
+
ATOM 106 CG PHE A 12 19.327 11.511 13.667 1.00 0.00 C
|
| 108 |
+
ATOM 107 CD1 PHE A 12 19.279 12.338 12.552 1.00 0.00 C
|
| 109 |
+
ATOM 108 CD2 PHE A 12 20.324 10.548 13.743 1.00 0.00 C
|
| 110 |
+
ATOM 109 CE1 PHE A 12 20.213 12.208 11.527 1.00 0.00 C
|
| 111 |
+
ATOM 110 CE2 PHE A 12 21.260 10.411 12.721 1.00 0.00 C
|
| 112 |
+
ATOM 111 CZ PHE A 12 21.203 11.242 11.614 1.00 0.00 C
|
| 113 |
+
ATOM 112 N GLU A 13 18.013 8.749 15.615 1.00 0.00 N
|
| 114 |
+
ATOM 113 CA GLU A 13 18.516 7.379 15.633 1.00 0.00 C
|
| 115 |
+
ATOM 114 C GLU A 13 17.425 6.385 15.245 1.00 0.00 C
|
| 116 |
+
ATOM 115 CB GLU A 13 19.077 7.032 17.015 1.00 0.00 C
|
| 117 |
+
ATOM 116 O GLU A 13 17.668 5.462 14.465 1.00 0.00 O
|
| 118 |
+
ATOM 117 CG GLU A 13 19.784 5.685 17.070 1.00 0.00 C
|
| 119 |
+
ATOM 118 CD GLU A 13 20.427 5.399 18.417 1.00 0.00 C
|
| 120 |
+
ATOM 119 OE1 GLU A 13 20.201 6.174 19.375 1.00 0.00 O
|
| 121 |
+
ATOM 120 OE2 GLU A 13 21.163 4.392 18.518 1.00 0.00 O
|
| 122 |
+
ATOM 121 N THR A 14 16.237 6.600 15.754 1.00 0.00 N
|
| 123 |
+
ATOM 122 CA THR A 14 15.116 5.720 15.445 1.00 0.00 C
|
| 124 |
+
ATOM 123 C THR A 14 14.746 5.812 13.968 1.00 0.00 C
|
| 125 |
+
ATOM 124 CB THR A 14 13.886 6.059 16.307 1.00 0.00 C
|
| 126 |
+
ATOM 125 O THR A 14 14.541 4.791 13.309 1.00 0.00 O
|
| 127 |
+
ATOM 126 CG2 THR A 14 12.701 5.167 15.949 1.00 0.00 C
|
| 128 |
+
ATOM 127 OG1 THR A 14 14.211 5.869 17.689 1.00 0.00 O
|
| 129 |
+
ATOM 128 N GLN A 15 14.800 7.004 13.426 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA GLN A 15 14.363 7.261 12.057 1.00 0.00 C
|
| 131 |
+
ATOM 130 C GLN A 15 15.409 6.794 11.049 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB GLN A 15 14.066 8.748 11.857 1.00 0.00 C
|
| 133 |
+
ATOM 132 O GLN A 15 15.066 6.351 9.951 1.00 0.00 O
|
| 134 |
+
ATOM 133 CG GLN A 15 12.738 9.196 12.452 1.00 0.00 C
|
| 135 |
+
ATOM 134 CD GLN A 15 12.320 10.577 11.980 1.00 0.00 C
|
| 136 |
+
ATOM 135 NE2 GLN A 15 11.415 11.207 12.720 1.00 0.00 N
|
| 137 |
+
ATOM 136 OE1 GLN A 15 12.809 11.074 10.960 1.00 0.00 O
|
| 138 |
+
ATOM 137 N HIS A 16 16.717 6.788 11.469 1.00 0.00 N
|
| 139 |
+
ATOM 138 CA HIS A 16 17.673 6.723 10.369 1.00 0.00 C
|
| 140 |
+
ATOM 139 C HIS A 16 18.752 5.680 10.640 1.00 0.00 C
|
| 141 |
+
ATOM 140 CB HIS A 16 18.315 8.092 10.136 1.00 0.00 C
|
| 142 |
+
ATOM 141 O HIS A 16 19.553 5.366 9.757 1.00 0.00 O
|
| 143 |
+
ATOM 142 CG HIS A 16 17.349 9.134 9.668 1.00 0.00 C
|
| 144 |
+
ATOM 143 CD2 HIS A 16 16.876 10.246 10.279 1.00 0.00 C
|
| 145 |
+
ATOM 144 ND1 HIS A 16 16.751 9.092 8.427 1.00 0.00 N
|
| 146 |
+
ATOM 145 CE1 HIS A 16 15.951 10.137 8.295 1.00 0.00 C
|
| 147 |
+
ATOM 146 NE2 HIS A 16 16.008 10.853 9.404 1.00 0.00 N
|
| 148 |
+
ATOM 147 N ILE A 17 18.839 5.185 11.886 1.00 0.00 N
|
| 149 |
+
ATOM 148 CA ILE A 17 19.975 4.339 12.235 1.00 0.00 C
|
| 150 |
+
ATOM 149 C ILE A 17 19.477 2.973 12.703 1.00 0.00 C
|
| 151 |
+
ATOM 150 CB ILE A 17 20.854 4.991 13.325 1.00 0.00 C
|
| 152 |
+
ATOM 151 O ILE A 17 19.941 1.938 12.221 1.00 0.00 O
|
| 153 |
+
ATOM 152 CG1 ILE A 17 21.314 6.383 12.878 1.00 0.00 C
|
| 154 |
+
ATOM 153 CG2 ILE A 17 22.054 4.099 13.658 1.00 0.00 C
|
| 155 |
+
ATOM 154 CD1 ILE A 17 22.215 6.373 11.651 1.00 0.00 C
|
| 156 |
+
ATOM 155 N ASN A 18 18.581 2.925 13.567 1.00 0.00 N
|
| 157 |
+
ATOM 156 CA ASN A 18 18.130 1.697 14.216 1.00 0.00 C
|
| 158 |
+
ATOM 157 C ASN A 18 17.175 0.911 13.324 1.00 0.00 C
|
| 159 |
+
ATOM 158 CB ASN A 18 17.465 2.013 15.558 1.00 0.00 C
|
| 160 |
+
ATOM 159 O ASN A 18 15.992 0.775 13.641 1.00 0.00 O
|
| 161 |
+
ATOM 160 CG ASN A 18 17.296 0.783 16.428 1.00 0.00 C
|
| 162 |
+
ATOM 161 ND2 ASN A 18 16.597 0.941 17.546 1.00 0.00 N
|
| 163 |
+
ATOM 162 OD1 ASN A 18 17.791 -0.298 16.101 1.00 0.00 O
|
| 164 |
+
ATOM 163 N MET A 19 17.756 0.393 12.300 1.00 0.00 N
|
| 165 |
+
ATOM 164 CA MET A 19 16.945 -0.421 11.399 1.00 0.00 C
|
| 166 |
+
ATOM 165 C MET A 19 16.701 -1.807 11.987 1.00 0.00 C
|
| 167 |
+
ATOM 166 CB MET A 19 17.619 -0.543 10.031 1.00 0.00 C
|
| 168 |
+
ATOM 167 O MET A 19 17.650 -2.511 12.340 1.00 0.00 O
|
| 169 |
+
ATOM 168 CG MET A 19 16.739 -1.182 8.969 1.00 0.00 C
|
| 170 |
+
ATOM 169 SD MET A 19 17.545 -1.224 7.321 1.00 0.00 S
|
| 171 |
+
ATOM 170 CE MET A 19 16.351 -2.238 6.407 1.00 0.00 C
|
| 172 |
+
ATOM 171 N THR A 20 15.483 -2.183 12.211 1.00 0.00 N
|
| 173 |
+
ATOM 172 CA THR A 20 15.103 -3.459 12.805 1.00 0.00 C
|
| 174 |
+
ATOM 173 C THR A 20 15.146 -4.575 11.765 1.00 0.00 C
|
| 175 |
+
ATOM 174 CB THR A 20 13.696 -3.388 13.427 1.00 0.00 C
|
| 176 |
+
ATOM 175 O THR A 20 15.191 -5.756 12.116 1.00 0.00 O
|
| 177 |
+
ATOM 176 CG2 THR A 20 13.657 -2.402 14.590 1.00 0.00 C
|
| 178 |
+
ATOM 177 OG1 THR A 20 12.759 -2.968 12.428 1.00 0.00 O
|
| 179 |
+
ATOM 178 N SER A 21 15.007 -4.227 10.573 1.00 0.00 N
|
| 180 |
+
ATOM 179 CA SER A 21 15.013 -5.114 9.414 1.00 0.00 C
|
| 181 |
+
ATOM 180 C SER A 21 15.591 -4.416 8.187 1.00 0.00 C
|
| 182 |
+
ATOM 181 CB SER A 21 13.598 -5.607 9.109 1.00 0.00 C
|
| 183 |
+
ATOM 182 O SER A 21 15.401 -3.212 8.003 1.00 0.00 O
|
| 184 |
+
ATOM 183 OG SER A 21 13.565 -6.313 7.881 1.00 0.00 O
|
| 185 |
+
ATOM 184 N GLN A 22 16.313 -5.109 7.413 1.00 0.00 N
|
| 186 |
+
ATOM 185 CA GLN A 22 16.816 -4.498 6.186 1.00 0.00 C
|
| 187 |
+
ATOM 186 C GLN A 22 15.718 -4.401 5.130 1.00 0.00 C
|
| 188 |
+
ATOM 187 CB GLN A 22 18.003 -5.293 5.637 1.00 0.00 C
|
| 189 |
+
ATOM 188 O GLN A 22 15.978 -3.999 3.994 1.00 0.00 O
|
| 190 |
+
ATOM 189 CG GLN A 22 19.256 -5.198 6.497 1.00 0.00 C
|
| 191 |
+
ATOM 190 CD GLN A 22 20.463 -5.850 5.850 1.00 0.00 C
|
| 192 |
+
ATOM 191 NE2 GLN A 22 21.540 -5.995 6.614 1.00 0.00 N
|
| 193 |
+
ATOM 192 OE1 GLN A 22 20.426 -6.223 4.673 1.00 0.00 O
|
| 194 |
+
ATOM 193 N GLN A 23 14.533 -4.790 5.547 1.00 0.00 N
|
| 195 |
+
ATOM 194 CA GLN A 23 13.394 -4.598 4.655 1.00 0.00 C
|
| 196 |
+
ATOM 195 C GLN A 23 12.611 -3.342 5.027 1.00 0.00 C
|
| 197 |
+
ATOM 196 CB GLN A 23 12.474 -5.819 4.690 1.00 0.00 C
|
| 198 |
+
ATOM 197 O GLN A 23 12.158 -3.200 6.165 1.00 0.00 O
|
| 199 |
+
ATOM 198 CG GLN A 23 13.096 -7.074 4.092 1.00 0.00 C
|
| 200 |
+
ATOM 199 CD GLN A 23 13.316 -6.964 2.594 1.00 0.00 C
|
| 201 |
+
ATOM 200 NE2 GLN A 23 14.281 -7.719 2.081 1.00 0.00 N
|
| 202 |
+
ATOM 201 OE1 GLN A 23 12.624 -6.208 1.906 1.00 0.00 O
|
| 203 |
+
ATOM 202 N CYS A 24 12.436 -2.418 4.042 1.00 0.00 N
|
| 204 |
+
ATOM 203 CA CYS A 24 11.835 -1.106 4.264 1.00 0.00 C
|
| 205 |
+
ATOM 204 C CYS A 24 10.450 -1.240 4.887 1.00 0.00 C
|
| 206 |
+
ATOM 205 CB CYS A 24 11.741 -0.331 2.950 1.00 0.00 C
|
| 207 |
+
ATOM 206 O CYS A 24 10.129 -0.541 5.850 1.00 0.00 O
|
| 208 |
+
ATOM 207 SG CYS A 24 13.283 0.476 2.469 1.00 0.00 S
|
| 209 |
+
ATOM 208 N THR A 25 9.592 -2.109 4.355 1.00 0.00 N
|
| 210 |
+
ATOM 209 CA THR A 25 8.216 -2.192 4.835 1.00 0.00 C
|
| 211 |
+
ATOM 210 C THR A 25 8.181 -2.561 6.315 1.00 0.00 C
|
| 212 |
+
ATOM 211 CB THR A 25 7.404 -3.221 4.027 1.00 0.00 C
|
| 213 |
+
ATOM 212 O THR A 25 7.393 -2.004 7.082 1.00 0.00 O
|
| 214 |
+
ATOM 213 CG2 THR A 25 5.996 -3.375 4.592 1.00 0.00 C
|
| 215 |
+
ATOM 214 OG1 THR A 25 7.317 -2.788 2.664 1.00 0.00 O
|
| 216 |
+
ATOM 215 N ASN A 26 9.049 -3.456 6.719 1.00 0.00 N
|
| 217 |
+
ATOM 216 CA ASN A 26 9.117 -3.844 8.124 1.00 0.00 C
|
| 218 |
+
ATOM 217 C ASN A 26 9.731 -2.740 8.981 1.00 0.00 C
|
| 219 |
+
ATOM 218 CB ASN A 26 9.909 -5.144 8.284 1.00 0.00 C
|
| 220 |
+
ATOM 219 O ASN A 26 9.198 -2.400 10.037 1.00 0.00 O
|
| 221 |
+
ATOM 220 CG ASN A 26 9.171 -6.348 7.732 1.00 0.00 C
|
| 222 |
+
ATOM 221 ND2 ASN A 26 9.905 -7.426 7.478 1.00 0.00 N
|
| 223 |
+
ATOM 222 OD1 ASN A 26 7.955 -6.310 7.535 1.00 0.00 O
|
| 224 |
+
ATOM 223 N ALA A 27 10.833 -2.175 8.507 1.00 0.00 N
|
| 225 |
+
ATOM 224 CA ALA A 27 11.528 -1.141 9.270 1.00 0.00 C
|
| 226 |
+
ATOM 225 C ALA A 27 10.651 0.096 9.443 1.00 0.00 C
|
| 227 |
+
ATOM 226 CB ALA A 27 12.841 -0.766 8.586 1.00 0.00 C
|
| 228 |
+
ATOM 227 O ALA A 27 10.623 0.700 10.518 1.00 0.00 O
|
| 229 |
+
ATOM 228 N MET A 28 9.889 0.454 8.416 1.00 0.00 N
|
| 230 |
+
ATOM 229 CA MET A 28 9.085 1.673 8.422 1.00 0.00 C
|
| 231 |
+
ATOM 230 C MET A 28 7.900 1.538 9.372 1.00 0.00 C
|
| 232 |
+
ATOM 231 CB MET A 28 8.590 1.999 7.013 1.00 0.00 C
|
| 233 |
+
ATOM 232 O MET A 28 7.339 2.540 9.819 1.00 0.00 O
|
| 234 |
+
ATOM 233 CG MET A 28 9.657 2.599 6.112 1.00 0.00 C
|
| 235 |
+
ATOM 234 SD MET A 28 10.278 4.210 6.734 1.00 0.00 S
|
| 236 |
+
ATOM 235 CE MET A 28 8.797 5.234 6.504 1.00 0.00 C
|
| 237 |
+
ATOM 236 N GLN A 29 7.561 0.296 9.760 1.00 0.00 N
|
| 238 |
+
ATOM 237 CA GLN A 29 6.414 0.099 10.641 1.00 0.00 C
|
| 239 |
+
ATOM 238 C GLN A 29 6.637 0.768 11.993 1.00 0.00 C
|
| 240 |
+
ATOM 239 CB GLN A 29 6.136 -1.393 10.833 1.00 0.00 C
|
| 241 |
+
ATOM 240 O GLN A 29 5.710 1.343 12.568 1.00 0.00 O
|
| 242 |
+
ATOM 241 CG GLN A 29 5.535 -2.069 9.607 1.00 0.00 C
|
| 243 |
+
ATOM 242 CD GLN A 29 4.168 -1.521 9.246 1.00 0.00 C
|
| 244 |
+
ATOM 243 NE2 GLN A 29 3.796 -1.644 7.977 1.00 0.00 N
|
| 245 |
+
ATOM 244 OE1 GLN A 29 3.450 -0.992 10.102 1.00 0.00 O
|
| 246 |
+
ATOM 245 N VAL A 30 7.853 0.718 12.451 1.00 0.00 N
|
| 247 |
+
ATOM 246 CA VAL A 30 8.184 1.335 13.730 1.00 0.00 C
|
| 248 |
+
ATOM 247 C VAL A 30 7.975 2.846 13.644 1.00 0.00 C
|
| 249 |
+
ATOM 248 CB VAL A 30 9.636 1.021 14.153 1.00 0.00 C
|
| 250 |
+
ATOM 249 O VAL A 30 7.339 3.442 14.516 1.00 0.00 O
|
| 251 |
+
ATOM 250 CG1 VAL A 30 10.010 1.793 15.418 1.00 0.00 C
|
| 252 |
+
ATOM 251 CG2 VAL A 30 9.816 -0.481 14.368 1.00 0.00 C
|
| 253 |
+
ATOM 252 N ILE A 31 8.426 3.450 12.589 1.00 0.00 N
|
| 254 |
+
ATOM 253 CA ILE A 31 8.340 4.892 12.385 1.00 0.00 C
|
| 255 |
+
ATOM 254 C ILE A 31 6.883 5.297 12.172 1.00 0.00 C
|
| 256 |
+
ATOM 255 CB ILE A 31 9.205 5.346 11.188 1.00 0.00 C
|
| 257 |
+
ATOM 256 O ILE A 31 6.406 6.260 12.775 1.00 0.00 O
|
| 258 |
+
ATOM 257 CG1 ILE A 31 10.681 5.023 11.441 1.00 0.00 C
|
| 259 |
+
ATOM 258 CG2 ILE A 31 9.010 6.842 10.918 1.00 0.00 C
|
| 260 |
+
ATOM 259 CD1 ILE A 31 11.559 5.126 10.202 1.00 0.00 C
|
| 261 |
+
ATOM 260 N ASN A 32 6.180 4.530 11.380 1.00 0.00 N
|
| 262 |
+
ATOM 261 CA ASN A 32 4.778 4.811 11.097 1.00 0.00 C
|
| 263 |
+
ATOM 262 C ASN A 32 3.926 4.748 12.362 1.00 0.00 C
|
| 264 |
+
ATOM 263 CB ASN A 32 4.237 3.843 10.044 1.00 0.00 C
|
| 265 |
+
ATOM 264 O ASN A 32 3.013 5.554 12.543 1.00 0.00 O
|
| 266 |
+
ATOM 265 CG ASN A 32 4.903 4.016 8.693 1.00 0.00 C
|
| 267 |
+
ATOM 266 ND2 ASN A 32 4.888 2.963 7.885 1.00 0.00 N
|
| 268 |
+
ATOM 267 OD1 ASN A 32 5.428 5.087 8.379 1.00 0.00 O
|
| 269 |
+
ATOM 268 N ASN A 33 4.258 3.788 13.230 1.00 0.00 N
|
| 270 |
+
ATOM 269 CA ASN A 33 3.503 3.644 14.470 1.00 0.00 C
|
| 271 |
+
ATOM 270 C ASN A 33 3.681 4.856 15.379 1.00 0.00 C
|
| 272 |
+
ATOM 271 CB ASN A 33 3.912 2.365 15.203 1.00 0.00 C
|
| 273 |
+
ATOM 272 O ASN A 33 2.711 5.351 15.957 1.00 0.00 O
|
| 274 |
+
ATOM 273 CG ASN A 33 3.281 1.122 14.607 1.00 0.00 C
|
| 275 |
+
ATOM 274 ND2 ASN A 33 3.986 0.000 14.691 1.00 0.00 N
|
| 276 |
+
ATOM 275 OD1 ASN A 33 2.169 1.170 14.075 1.00 0.00 O
|
| 277 |
+
ATOM 276 N TYR A 34 4.910 5.344 15.394 1.00 0.00 N
|
| 278 |
+
ATOM 277 CA TYR A 34 5.155 6.498 16.253 1.00 0.00 C
|
| 279 |
+
ATOM 278 C TYR A 34 4.510 7.753 15.675 1.00 0.00 C
|
| 280 |
+
ATOM 279 CB TYR A 34 6.658 6.722 16.437 1.00 0.00 C
|
| 281 |
+
ATOM 280 O TYR A 34 4.045 8.618 16.421 1.00 0.00 O
|
| 282 |
+
ATOM 281 CG TYR A 34 7.293 5.782 17.434 1.00 0.00 C
|
| 283 |
+
ATOM 282 CD1 TYR A 34 6.915 5.797 18.775 1.00 0.00 C
|
| 284 |
+
ATOM 283 CD2 TYR A 34 8.274 4.879 17.038 1.00 0.00 C
|
| 285 |
+
ATOM 284 CE1 TYR A 34 7.498 4.934 19.696 1.00 0.00 C
|
| 286 |
+
ATOM 285 CE2 TYR A 34 8.865 4.012 17.951 1.00 0.00 C
|
| 287 |
+
ATOM 286 OH TYR A 34 9.051 3.191 20.184 1.00 0.00 O
|
| 288 |
+
ATOM 287 CZ TYR A 34 8.471 4.046 19.276 1.00 0.00 C
|
| 289 |
+
ATOM 288 N GLN A 35 4.427 7.868 14.403 1.00 0.00 N
|
| 290 |
+
ATOM 289 CA GLN A 35 3.908 9.067 13.755 1.00 0.00 C
|
| 291 |
+
ATOM 290 C GLN A 35 2.420 8.924 13.444 1.00 0.00 C
|
| 292 |
+
ATOM 291 CB GLN A 35 4.685 9.365 12.472 1.00 0.00 C
|
| 293 |
+
ATOM 292 O GLN A 35 1.766 9.892 13.055 1.00 0.00 O
|
| 294 |
+
ATOM 293 CG GLN A 35 6.128 9.787 12.712 1.00 0.00 C
|
| 295 |
+
ATOM 294 CD GLN A 35 6.779 10.382 11.478 1.00 0.00 C
|
| 296 |
+
ATOM 295 NE2 GLN A 35 7.668 11.349 11.684 1.00 0.00 N
|
| 297 |
+
ATOM 296 OE1 GLN A 35 6.486 9.978 10.349 1.00 0.00 O
|
| 298 |
+
ATOM 297 N ARG A 36 1.959 7.696 13.535 1.00 0.00 N
|
| 299 |
+
ATOM 298 CA ARG A 36 0.557 7.362 13.305 1.00 0.00 C
|
| 300 |
+
ATOM 299 C ARG A 36 0.141 7.698 11.878 1.00 0.00 C
|
| 301 |
+
ATOM 300 CB ARG A 36 -0.341 8.099 14.301 1.00 0.00 C
|
| 302 |
+
ATOM 301 O ARG A 36 -0.974 8.172 11.645 1.00 0.00 O
|
| 303 |
+
ATOM 302 CG ARG A 36 -0.054 7.764 15.755 1.00 0.00 C
|
| 304 |
+
ATOM 303 CD ARG A 36 -0.485 6.345 16.103 1.00 0.00 C
|
| 305 |
+
ATOM 304 NE ARG A 36 -0.329 6.068 17.528 1.00 0.00 N
|
| 306 |
+
ATOM 305 NH1 ARG A 36 -1.089 3.891 17.399 1.00 0.00 N
|
| 307 |
+
ATOM 306 NH2 ARG A 36 -0.440 4.766 19.416 1.00 0.00 N
|
| 308 |
+
ATOM 307 CZ ARG A 36 -0.620 4.909 18.111 1.00 0.00 C
|
| 309 |
+
ATOM 308 N ARG A 37 0.982 7.552 10.994 1.00 0.00 N
|
| 310 |
+
ATOM 309 CA ARG A 37 0.727 7.720 9.566 1.00 0.00 C
|
| 311 |
+
ATOM 310 C ARG A 37 1.789 7.009 8.734 1.00 0.00 C
|
| 312 |
+
ATOM 311 CB ARG A 37 0.681 9.205 9.199 1.00 0.00 C
|
| 313 |
+
ATOM 312 O ARG A 37 2.863 6.676 9.241 1.00 0.00 O
|
| 314 |
+
ATOM 313 CG ARG A 37 2.009 9.924 9.375 1.00 0.00 C
|
| 315 |
+
ATOM 314 CD ARG A 37 1.912 11.391 8.979 1.00 0.00 C
|
| 316 |
+
ATOM 315 NE ARG A 37 3.201 12.068 9.098 1.00 0.00 N
|
| 317 |
+
ATOM 316 NH1 ARG A 37 3.455 12.429 6.831 1.00 0.00 N
|
| 318 |
+
ATOM 317 NH2 ARG A 37 5.065 13.144 8.297 1.00 0.00 N
|
| 319 |
+
ATOM 318 CZ ARG A 37 3.904 12.545 8.075 1.00 0.00 C
|
| 320 |
+
ATOM 319 N CYS A 38 1.480 6.815 7.549 1.00 0.00 N
|
| 321 |
+
ATOM 320 CA CYS A 38 2.473 6.309 6.608 1.00 0.00 C
|
| 322 |
+
ATOM 321 C CYS A 38 3.427 7.416 6.172 1.00 0.00 C
|
| 323 |
+
ATOM 322 CB CYS A 38 1.791 5.701 5.384 1.00 0.00 C
|
| 324 |
+
ATOM 323 O CYS A 38 3.037 8.324 5.437 1.00 0.00 O
|
| 325 |
+
ATOM 324 SG CYS A 38 0.623 4.381 5.781 1.00 0.00 S
|
| 326 |
+
ATOM 325 N LYS A 39 4.648 7.326 6.668 1.00 0.00 N
|
| 327 |
+
ATOM 326 CA LYS A 39 5.638 8.296 6.209 1.00 0.00 C
|
| 328 |
+
ATOM 327 C LYS A 39 5.983 8.074 4.740 1.00 0.00 C
|
| 329 |
+
ATOM 328 CB LYS A 39 6.904 8.214 7.062 1.00 0.00 C
|
| 330 |
+
ATOM 329 O LYS A 39 6.320 6.959 4.336 1.00 0.00 O
|
| 331 |
+
ATOM 330 CG LYS A 39 7.942 9.277 6.734 1.00 0.00 C
|
| 332 |
+
ATOM 331 CD LYS A 39 9.086 9.273 7.741 1.00 0.00 C
|
| 333 |
+
ATOM 332 CE LYS A 39 10.144 10.310 7.391 1.00 0.00 C
|
| 334 |
+
ATOM 333 NZ LYS A 39 11.257 10.324 8.386 1.00 0.00 N
|
| 335 |
+
ATOM 334 N ASN A 40 5.985 9.072 3.979 1.00 0.00 N
|
| 336 |
+
ATOM 335 CA ASN A 40 6.149 8.944 2.535 1.00 0.00 C
|
| 337 |
+
ATOM 336 C ASN A 40 7.536 8.421 2.172 1.00 0.00 C
|
| 338 |
+
ATOM 337 CB ASN A 40 5.890 10.285 1.845 1.00 0.00 C
|
| 339 |
+
ATOM 338 O ASN A 40 7.674 7.573 1.289 1.00 0.00 O
|
| 340 |
+
ATOM 339 CG ASN A 40 4.416 10.642 1.799 1.00 0.00 C
|
| 341 |
+
ATOM 340 ND2 ASN A 40 4.123 11.915 1.560 1.00 0.00 N
|
| 342 |
+
ATOM 341 OD1 ASN A 40 3.550 9.783 1.980 1.00 0.00 O
|
| 343 |
+
ATOM 342 N GLN A 41 8.515 8.925 2.798 1.00 0.00 N
|
| 344 |
+
ATOM 343 CA GLN A 41 9.896 8.565 2.493 1.00 0.00 C
|
| 345 |
+
ATOM 344 C GLN A 41 10.758 8.575 3.753 1.00 0.00 C
|
| 346 |
+
ATOM 345 CB GLN A 41 10.482 9.515 1.449 1.00 0.00 C
|
| 347 |
+
ATOM 346 O GLN A 41 10.522 9.369 4.666 1.00 0.00 O
|
| 348 |
+
ATOM 347 CG GLN A 41 11.881 9.132 0.984 1.00 0.00 C
|
| 349 |
+
ATOM 348 CD GLN A 41 12.440 10.092 -0.048 1.00 0.00 C
|
| 350 |
+
ATOM 349 NE2 GLN A 41 13.617 9.775 -0.578 1.00 0.00 N
|
| 351 |
+
ATOM 350 OE1 GLN A 41 11.820 11.111 -0.368 1.00 0.00 O
|
| 352 |
+
ATOM 351 N ASN A 42 11.719 7.731 3.760 1.00 0.00 N
|
| 353 |
+
ATOM 352 CA ASN A 42 12.738 7.681 4.803 1.00 0.00 C
|
| 354 |
+
ATOM 353 C ASN A 42 14.049 7.102 4.280 1.00 0.00 C
|
| 355 |
+
ATOM 354 CB ASN A 42 12.240 6.869 6.001 1.00 0.00 C
|
| 356 |
+
ATOM 355 O ASN A 42 14.064 6.413 3.257 1.00 0.00 O
|
| 357 |
+
ATOM 356 CG ASN A 42 13.032 7.146 7.264 1.00 0.00 C
|
| 358 |
+
ATOM 357 ND2 ASN A 42 13.717 6.128 7.769 1.00 0.00 N
|
| 359 |
+
ATOM 358 OD1 ASN A 42 13.027 8.266 7.781 1.00 0.00 O
|
| 360 |
+
ATOM 359 N THR A 43 15.100 7.392 4.931 1.00 0.00 N
|
| 361 |
+
ATOM 360 CA THR A 43 16.410 6.840 4.603 1.00 0.00 C
|
| 362 |
+
ATOM 361 C THR A 43 17.079 6.263 5.848 1.00 0.00 C
|
| 363 |
+
ATOM 362 CB THR A 43 17.325 7.908 3.974 1.00 0.00 C
|
| 364 |
+
ATOM 363 O THR A 43 17.153 6.926 6.884 1.00 0.00 O
|
| 365 |
+
ATOM 364 CG2 THR A 43 18.678 7.318 3.595 1.00 0.00 C
|
| 366 |
+
ATOM 365 OG1 THR A 43 16.698 8.431 2.796 1.00 0.00 O
|
| 367 |
+
ATOM 366 N PHE A 44 17.524 5.096 5.733 1.00 0.00 N
|
| 368 |
+
ATOM 367 CA PHE A 44 18.293 4.468 6.802 1.00 0.00 C
|
| 369 |
+
ATOM 368 C PHE A 44 19.775 4.423 6.447 1.00 0.00 C
|
| 370 |
+
ATOM 369 CB PHE A 44 17.776 3.053 7.077 1.00 0.00 C
|
| 371 |
+
ATOM 370 O PHE A 44 20.148 3.936 5.378 1.00 0.00 O
|
| 372 |
+
ATOM 371 CG PHE A 44 16.381 3.015 7.641 1.00 0.00 C
|
| 373 |
+
ATOM 372 CD1 PHE A 44 16.162 3.174 9.003 1.00 0.00 C
|
| 374 |
+
ATOM 373 CD2 PHE A 44 15.287 2.820 6.807 1.00 0.00 C
|
| 375 |
+
ATOM 374 CE1 PHE A 44 14.873 3.140 9.528 1.00 0.00 C
|
| 376 |
+
ATOM 375 CE2 PHE A 44 13.996 2.784 7.323 1.00 0.00 C
|
| 377 |
+
ATOM 376 CZ PHE A 44 13.790 2.944 8.684 1.00 0.00 C
|
| 378 |
+
ATOM 377 N LEU A 45 20.544 4.999 7.276 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA LEU A 45 21.997 4.903 7.177 1.00 0.00 C
|
| 380 |
+
ATOM 379 C LEU A 45 22.500 3.610 7.810 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB LEU A 45 22.661 6.107 7.850 1.00 0.00 C
|
| 382 |
+
ATOM 381 O LEU A 45 22.232 3.344 8.984 1.00 0.00 O
|
| 383 |
+
ATOM 382 CG LEU A 45 22.167 7.487 7.412 1.00 0.00 C
|
| 384 |
+
ATOM 383 CD1 LEU A 45 22.823 8.577 8.254 1.00 0.00 C
|
| 385 |
+
ATOM 384 CD2 LEU A 45 22.446 7.709 5.929 1.00 0.00 C
|
| 386 |
+
ATOM 385 N LEU A 46 23.172 2.773 7.075 1.00 0.00 N
|
| 387 |
+
ATOM 386 CA LEU A 46 23.655 1.492 7.579 1.00 0.00 C
|
| 388 |
+
ATOM 387 C LEU A 46 24.999 1.656 8.281 1.00 0.00 C
|
| 389 |
+
ATOM 388 CB LEU A 46 23.783 0.480 6.437 1.00 0.00 C
|
| 390 |
+
ATOM 389 O LEU A 46 26.015 1.137 7.814 1.00 0.00 O
|
| 391 |
+
ATOM 390 CG LEU A 46 22.504 0.174 5.656 1.00 0.00 C
|
| 392 |
+
ATOM 391 CD1 LEU A 46 22.786 -0.842 4.554 1.00 0.00 C
|
| 393 |
+
ATOM 392 CD2 LEU A 46 21.414 -0.335 6.593 1.00 0.00 C
|
| 394 |
+
ATOM 393 N THR A 47 24.978 2.403 9.336 1.00 0.00 N
|
| 395 |
+
ATOM 394 CA THR A 47 26.102 2.680 10.224 1.00 0.00 C
|
| 396 |
+
ATOM 395 C THR A 47 25.630 2.819 11.668 1.00 0.00 C
|
| 397 |
+
ATOM 396 CB THR A 47 26.848 3.958 9.799 1.00 0.00 C
|
| 398 |
+
ATOM 397 O THR A 47 24.473 2.529 11.979 1.00 0.00 O
|
| 399 |
+
ATOM 398 CG2 THR A 47 25.995 5.199 10.042 1.00 0.00 C
|
| 400 |
+
ATOM 399 OG1 THR A 47 28.061 4.071 10.554 1.00 0.00 O
|
| 401 |
+
ATOM 400 N THR A 48 26.538 3.130 12.518 1.00 0.00 N
|
| 402 |
+
ATOM 401 CA THR A 48 26.174 3.280 13.923 1.00 0.00 C
|
| 403 |
+
ATOM 402 C THR A 48 25.872 4.740 14.249 1.00 0.00 C
|
| 404 |
+
ATOM 403 CB THR A 48 27.292 2.765 14.848 1.00 0.00 C
|
| 405 |
+
ATOM 404 O THR A 48 26.339 5.646 13.557 1.00 0.00 O
|
| 406 |
+
ATOM 405 CG2 THR A 48 27.661 1.323 14.514 1.00 0.00 C
|
| 407 |
+
ATOM 406 OG1 THR A 48 28.452 3.592 14.693 1.00 0.00 O
|
| 408 |
+
ATOM 407 N PHE A 49 25.121 4.908 15.243 1.00 0.00 N
|
| 409 |
+
ATOM 408 CA PHE A 49 24.851 6.256 15.729 1.00 0.00 C
|
| 410 |
+
ATOM 409 C PHE A 49 26.149 6.982 16.061 1.00 0.00 C
|
| 411 |
+
ATOM 410 CB PHE A 49 23.944 6.212 16.963 1.00 0.00 C
|
| 412 |
+
ATOM 411 O PHE A 49 26.317 8.153 15.717 1.00 0.00 O
|
| 413 |
+
ATOM 412 CG PHE A 49 23.571 7.571 17.491 1.00 0.00 C
|
| 414 |
+
ATOM 413 CD1 PHE A 49 22.588 8.328 16.867 1.00 0.00 C
|
| 415 |
+
ATOM 414 CD2 PHE A 49 24.204 8.091 18.613 1.00 0.00 C
|
| 416 |
+
ATOM 415 CE1 PHE A 49 22.241 9.587 17.354 1.00 0.00 C
|
| 417 |
+
ATOM 416 CE2 PHE A 49 23.863 9.347 19.105 1.00 0.00 C
|
| 418 |
+
ATOM 417 CZ PHE A 49 22.881 10.094 18.474 1.00 0.00 C
|
| 419 |
+
ATOM 418 N ALA A 50 27.089 6.249 16.704 1.00 0.00 N
|
| 420 |
+
ATOM 419 CA ALA A 50 28.382 6.823 17.070 1.00 0.00 C
|
| 421 |
+
ATOM 420 C ALA A 50 29.115 7.351 15.840 1.00 0.00 C
|
| 422 |
+
ATOM 421 CB ALA A 50 29.239 5.786 17.792 1.00 0.00 C
|
| 423 |
+
ATOM 422 O ALA A 50 29.720 8.425 15.884 1.00 0.00 O
|
| 424 |
+
ATOM 423 N ASN A 51 29.053 6.623 14.781 1.00 0.00 N
|
| 425 |
+
ATOM 424 CA ASN A 51 29.712 7.073 13.559 1.00 0.00 C
|
| 426 |
+
ATOM 425 C ASN A 51 29.084 8.354 13.022 1.00 0.00 C
|
| 427 |
+
ATOM 426 CB ASN A 51 29.674 5.975 12.494 1.00 0.00 C
|
| 428 |
+
ATOM 427 O ASN A 51 29.788 9.236 12.526 1.00 0.00 O
|
| 429 |
+
ATOM 428 CG ASN A 51 30.663 4.859 12.769 1.00 0.00 C
|
| 430 |
+
ATOM 429 ND2 ASN A 51 30.445 3.706 12.146 1.00 0.00 N
|
| 431 |
+
ATOM 430 OD1 ASN A 51 31.614 5.031 13.536 1.00 0.00 O
|
| 432 |
+
ATOM 431 N VAL A 52 27.730 8.424 13.103 1.00 0.00 N
|
| 433 |
+
ATOM 432 CA VAL A 52 27.073 9.637 12.629 1.00 0.00 C
|
| 434 |
+
ATOM 433 C VAL A 52 27.383 10.795 13.574 1.00 0.00 C
|
| 435 |
+
ATOM 434 CB VAL A 52 25.545 9.443 12.505 1.00 0.00 C
|
| 436 |
+
ATOM 435 O VAL A 52 27.565 11.932 13.133 1.00 0.00 O
|
| 437 |
+
ATOM 436 CG1 VAL A 52 24.880 10.716 11.985 1.00 0.00 C
|
| 438 |
+
ATOM 437 CG2 VAL A 52 25.230 8.260 11.592 1.00 0.00 C
|
| 439 |
+
ATOM 438 N VAL A 53 27.522 10.553 14.879 1.00 0.00 N
|
| 440 |
+
ATOM 439 CA VAL A 53 27.905 11.585 15.835 1.00 0.00 C
|
| 441 |
+
ATOM 440 C VAL A 53 29.282 12.139 15.474 1.00 0.00 C
|
| 442 |
+
ATOM 441 CB VAL A 53 27.912 11.043 17.282 1.00 0.00 C
|
| 443 |
+
ATOM 442 O VAL A 53 29.526 13.341 15.597 1.00 0.00 O
|
| 444 |
+
ATOM 443 CG1 VAL A 53 28.544 12.057 18.235 1.00 0.00 C
|
| 445 |
+
ATOM 444 CG2 VAL A 53 26.492 10.698 17.728 1.00 0.00 C
|
| 446 |
+
ATOM 445 N ASN A 54 30.159 11.270 15.034 1.00 0.00 N
|
| 447 |
+
ATOM 446 CA ASN A 54 31.500 11.710 14.664 1.00 0.00 C
|
| 448 |
+
ATOM 447 C ASN A 54 31.464 12.714 13.515 1.00 0.00 C
|
| 449 |
+
ATOM 448 CB ASN A 54 32.376 10.512 14.294 1.00 0.00 C
|
| 450 |
+
ATOM 449 O ASN A 54 32.345 13.567 13.402 1.00 0.00 O
|
| 451 |
+
ATOM 450 CG ASN A 54 32.773 9.685 15.501 1.00 0.00 C
|
| 452 |
+
ATOM 451 ND2 ASN A 54 33.154 8.435 15.263 1.00 0.00 N
|
| 453 |
+
ATOM 452 OD1 ASN A 54 32.736 10.164 16.638 1.00 0.00 O
|
| 454 |
+
ATOM 453 N VAL A 55 30.467 12.613 12.655 1.00 0.00 N
|
| 455 |
+
ATOM 454 CA VAL A 55 30.324 13.526 11.527 1.00 0.00 C
|
| 456 |
+
ATOM 455 C VAL A 55 30.040 14.938 12.036 1.00 0.00 C
|
| 457 |
+
ATOM 456 CB VAL A 55 29.203 13.071 10.566 1.00 0.00 C
|
| 458 |
+
ATOM 457 O VAL A 55 30.387 15.923 11.381 1.00 0.00 O
|
| 459 |
+
ATOM 458 CG1 VAL A 55 28.944 14.132 9.497 1.00 0.00 C
|
| 460 |
+
ATOM 459 CG2 VAL A 55 29.564 11.735 9.921 1.00 0.00 C
|
| 461 |
+
ATOM 460 N CYS A 56 29.450 15.070 13.196 1.00 0.00 N
|
| 462 |
+
ATOM 461 CA CYS A 56 29.154 16.365 13.798 1.00 0.00 C
|
| 463 |
+
ATOM 462 C CYS A 56 30.437 17.117 14.131 1.00 0.00 C
|
| 464 |
+
ATOM 463 CB CYS A 56 28.312 16.189 15.061 1.00 0.00 C
|
| 465 |
+
ATOM 464 O CYS A 56 30.398 18.303 14.463 1.00 0.00 O
|
| 466 |
+
ATOM 465 SG CYS A 56 26.691 15.454 14.759 1.00 0.00 S
|
| 467 |
+
ATOM 466 N GLY A 57 31.521 16.476 14.109 1.00 0.00 N
|
| 468 |
+
ATOM 467 CA GLY A 57 32.816 17.093 14.346 1.00 0.00 C
|
| 469 |
+
ATOM 468 C GLY A 57 33.431 17.688 13.093 1.00 0.00 C
|
| 470 |
+
ATOM 469 O GLY A 57 34.464 18.357 13.161 1.00 0.00 O
|
| 471 |
+
ATOM 470 N ASN A 58 32.828 17.430 11.977 1.00 0.00 N
|
| 472 |
+
ATOM 471 CA ASN A 58 33.291 18.042 10.736 1.00 0.00 C
|
| 473 |
+
ATOM 472 C ASN A 58 32.943 19.526 10.677 1.00 0.00 C
|
| 474 |
+
ATOM 473 CB ASN A 58 32.706 17.311 9.525 1.00 0.00 C
|
| 475 |
+
ATOM 474 O ASN A 58 32.119 20.005 11.457 1.00 0.00 O
|
| 476 |
+
ATOM 475 CG ASN A 58 33.268 15.913 9.358 1.00 0.00 C
|
| 477 |
+
ATOM 476 ND2 ASN A 58 32.575 15.083 8.588 1.00 0.00 N
|
| 478 |
+
ATOM 477 OD1 ASN A 58 34.317 15.582 9.916 1.00 0.00 O
|
| 479 |
+
ATOM 478 N PRO A 59 33.574 20.230 9.752 1.00 0.00 N
|
| 480 |
+
ATOM 479 CA PRO A 59 33.313 21.669 9.670 1.00 0.00 C
|
| 481 |
+
ATOM 480 C PRO A 59 31.844 21.987 9.403 1.00 0.00 C
|
| 482 |
+
ATOM 481 CB PRO A 59 34.191 22.122 8.501 1.00 0.00 C
|
| 483 |
+
ATOM 482 O PRO A 59 31.197 21.309 8.601 1.00 0.00 O
|
| 484 |
+
ATOM 483 CG PRO A 59 35.299 21.120 8.446 1.00 0.00 C
|
| 485 |
+
ATOM 484 CD PRO A 59 34.758 19.786 8.873 1.00 0.00 C
|
| 486 |
+
ATOM 485 N ASN A 60 31.405 22.986 10.090 1.00 0.00 N
|
| 487 |
+
ATOM 486 CA ASN A 60 30.028 23.445 9.945 1.00 0.00 C
|
| 488 |
+
ATOM 487 C ASN A 60 29.761 23.981 8.542 1.00 0.00 C
|
| 489 |
+
ATOM 488 CB ASN A 60 29.705 24.513 10.992 1.00 0.00 C
|
| 490 |
+
ATOM 489 O ASN A 60 30.649 24.563 7.915 1.00 0.00 O
|
| 491 |
+
ATOM 490 CG ASN A 60 29.815 23.992 12.411 1.00 0.00 C
|
| 492 |
+
ATOM 491 ND2 ASN A 60 29.939 24.902 13.370 1.00 0.00 N
|
| 493 |
+
ATOM 492 OD1 ASN A 60 29.790 22.780 12.644 1.00 0.00 O
|
| 494 |
+
ATOM 493 N MET A 61 28.592 23.897 8.143 1.00 0.00 N
|
| 495 |
+
ATOM 494 CA MET A 61 28.116 24.504 6.902 1.00 0.00 C
|
| 496 |
+
ATOM 495 C MET A 61 26.647 24.902 7.020 1.00 0.00 C
|
| 497 |
+
ATOM 496 CB MET A 61 28.304 23.544 5.727 1.00 0.00 C
|
| 498 |
+
ATOM 497 O MET A 61 25.978 24.541 7.990 1.00 0.00 O
|
| 499 |
+
ATOM 498 CG MET A 61 27.547 22.234 5.877 1.00 0.00 C
|
| 500 |
+
ATOM 499 SD MET A 61 27.731 21.145 4.412 1.00 0.00 S
|
| 501 |
+
ATOM 500 CE MET A 61 26.681 22.026 3.223 1.00 0.00 C
|
| 502 |
+
ATOM 501 N THR A 62 26.114 25.636 6.010 1.00 0.00 N
|
| 503 |
+
ATOM 502 CA THR A 62 24.697 25.969 5.923 1.00 0.00 C
|
| 504 |
+
ATOM 503 C THR A 62 23.885 24.763 5.457 1.00 0.00 C
|
| 505 |
+
ATOM 504 CB THR A 62 24.459 27.153 4.969 1.00 0.00 C
|
| 506 |
+
ATOM 505 O THR A 62 24.281 24.068 4.519 1.00 0.00 O
|
| 507 |
+
ATOM 506 CG2 THR A 62 22.978 27.512 4.896 1.00 0.00 C
|
| 508 |
+
ATOM 507 OG1 THR A 62 25.193 28.291 5.436 1.00 0.00 O
|
| 509 |
+
ATOM 508 N CYS A 63 22.829 24.541 6.178 1.00 0.00 N
|
| 510 |
+
ATOM 509 CA CYS A 63 21.985 23.405 5.821 1.00 0.00 C
|
| 511 |
+
ATOM 510 C CYS A 63 21.257 23.659 4.507 1.00 0.00 C
|
| 512 |
+
ATOM 511 CB CYS A 63 20.972 23.122 6.931 1.00 0.00 C
|
| 513 |
+
ATOM 512 O CYS A 63 20.549 24.657 4.366 1.00 0.00 O
|
| 514 |
+
ATOM 513 SG CYS A 63 21.727 22.749 8.527 1.00 0.00 S
|
| 515 |
+
ATOM 514 N PRO A 64 21.415 22.735 3.544 1.00 0.00 N
|
| 516 |
+
ATOM 515 CA PRO A 64 20.777 22.927 2.240 1.00 0.00 C
|
| 517 |
+
ATOM 516 C PRO A 64 19.255 22.997 2.333 1.00 0.00 C
|
| 518 |
+
ATOM 517 CB PRO A 64 21.219 21.694 1.448 1.00 0.00 C
|
| 519 |
+
ATOM 518 O PRO A 64 18.617 23.707 1.551 1.00 0.00 O
|
| 520 |
+
ATOM 519 CG PRO A 64 22.521 21.291 2.061 1.00 0.00 C
|
| 521 |
+
ATOM 520 CD PRO A 64 22.457 21.563 3.537 1.00 0.00 C
|
| 522 |
+
ATOM 521 N SER A 65 18.590 22.274 3.301 1.00 0.00 N
|
| 523 |
+
ATOM 522 CA SER A 65 17.136 22.235 3.412 1.00 0.00 C
|
| 524 |
+
ATOM 523 C SER A 65 16.597 23.495 4.080 1.00 0.00 C
|
| 525 |
+
ATOM 524 CB SER A 65 16.692 21.001 4.200 1.00 0.00 C
|
| 526 |
+
ATOM 525 O SER A 65 15.423 23.834 3.921 1.00 0.00 O
|
| 527 |
+
ATOM 526 OG SER A 65 17.168 21.058 5.533 1.00 0.00 O
|
| 528 |
+
ATOM 527 N ASN A 66 17.429 24.143 4.903 1.00 0.00 N
|
| 529 |
+
ATOM 528 CA ASN A 66 17.069 25.357 5.626 1.00 0.00 C
|
| 530 |
+
ATOM 529 C ASN A 66 18.258 26.301 5.764 1.00 0.00 C
|
| 531 |
+
ATOM 530 CB ASN A 66 16.502 25.011 7.005 1.00 0.00 C
|
| 532 |
+
ATOM 531 O ASN A 66 19.101 26.120 6.645 1.00 0.00 O
|
| 533 |
+
ATOM 532 CG ASN A 66 15.989 26.229 7.748 1.00 0.00 C
|
| 534 |
+
ATOM 533 ND2 ASN A 66 15.304 26.000 8.861 1.00 0.00 N
|
| 535 |
+
ATOM 534 OD1 ASN A 66 16.205 27.368 7.322 1.00 0.00 O
|
| 536 |
+
ATOM 535 N LYS A 67 18.225 27.303 4.936 1.00 0.00 N
|
| 537 |
+
ATOM 536 CA LYS A 67 19.388 28.175 4.803 1.00 0.00 C
|
| 538 |
+
ATOM 537 C LYS A 67 19.583 29.028 6.052 1.00 0.00 C
|
| 539 |
+
ATOM 538 CB LYS A 67 19.248 29.072 3.571 1.00 0.00 C
|
| 540 |
+
ATOM 539 O LYS A 67 20.620 29.674 6.215 1.00 0.00 O
|
| 541 |
+
ATOM 540 CG LYS A 67 19.306 28.322 2.250 1.00 0.00 C
|
| 542 |
+
ATOM 541 CD LYS A 67 19.332 29.279 1.064 1.00 0.00 C
|
| 543 |
+
ATOM 542 CE LYS A 67 19.387 28.529 -0.260 1.00 0.00 C
|
| 544 |
+
ATOM 543 NZ LYS A 67 19.355 29.462 -1.426 1.00 0.00 N
|
| 545 |
+
ATOM 544 N THR A 68 18.642 29.043 6.955 1.00 0.00 N
|
| 546 |
+
ATOM 545 CA THR A 68 18.783 29.787 8.202 1.00 0.00 C
|
| 547 |
+
ATOM 546 C THR A 68 19.589 28.987 9.221 1.00 0.00 C
|
| 548 |
+
ATOM 547 CB THR A 68 17.409 30.145 8.798 1.00 0.00 C
|
| 549 |
+
ATOM 548 O THR A 68 20.032 29.530 10.236 1.00 0.00 O
|
| 550 |
+
ATOM 549 CG2 THR A 68 16.538 30.868 7.775 1.00 0.00 C
|
| 551 |
+
ATOM 550 OG1 THR A 68 16.746 28.944 9.210 1.00 0.00 O
|
| 552 |
+
ATOM 551 N ARG A 69 19.760 27.770 8.955 1.00 0.00 N
|
| 553 |
+
ATOM 552 CA ARG A 69 20.512 26.900 9.853 1.00 0.00 C
|
| 554 |
+
ATOM 553 C ARG A 69 21.954 26.744 9.383 1.00 0.00 C
|
| 555 |
+
ATOM 554 CB ARG A 69 19.844 25.528 9.958 1.00 0.00 C
|
| 556 |
+
ATOM 555 O ARG A 69 22.204 26.445 8.214 1.00 0.00 O
|
| 557 |
+
ATOM 556 CG ARG A 69 18.491 25.552 10.651 1.00 0.00 C
|
| 558 |
+
ATOM 557 CD ARG A 69 17.901 24.155 10.787 1.00 0.00 C
|
| 559 |
+
ATOM 558 NE ARG A 69 18.540 23.402 11.861 1.00 0.00 N
|
| 560 |
+
ATOM 559 NH1 ARG A 69 17.338 21.463 11.497 1.00 0.00 N
|
| 561 |
+
ATOM 560 NH2 ARG A 69 18.902 21.549 13.170 1.00 0.00 N
|
| 562 |
+
ATOM 561 CZ ARG A 69 18.258 22.140 12.173 1.00 0.00 C
|
| 563 |
+
ATOM 562 N LYS A 70 22.873 26.891 10.360 1.00 0.00 N
|
| 564 |
+
ATOM 563 CA LYS A 70 24.299 26.828 10.053 1.00 0.00 C
|
| 565 |
+
ATOM 564 C LYS A 70 24.987 25.731 10.861 1.00 0.00 C
|
| 566 |
+
ATOM 565 CB LYS A 70 24.968 28.176 10.325 1.00 0.00 C
|
| 567 |
+
ATOM 566 O LYS A 70 26.175 25.835 11.174 1.00 0.00 O
|
| 568 |
+
ATOM 567 CG LYS A 70 24.439 29.314 9.464 1.00 0.00 C
|
| 569 |
+
ATOM 568 CD LYS A 70 25.230 30.597 9.687 1.00 0.00 C
|
| 570 |
+
ATOM 569 CE LYS A 70 24.699 31.738 8.830 1.00 0.00 C
|
| 571 |
+
ATOM 570 NZ LYS A 70 25.436 33.012 9.084 1.00 0.00 N
|
| 572 |
+
ATOM 571 N ASN A 71 24.290 24.707 11.275 1.00 0.00 N
|
| 573 |
+
ATOM 572 CA ASN A 71 24.837 23.641 12.108 1.00 0.00 C
|
| 574 |
+
ATOM 573 C ASN A 71 24.848 22.304 11.372 1.00 0.00 C
|
| 575 |
+
ATOM 574 CB ASN A 71 24.048 23.521 13.414 1.00 0.00 C
|
| 576 |
+
ATOM 575 O ASN A 71 24.661 21.252 11.985 1.00 0.00 O
|
| 577 |
+
ATOM 576 CG ASN A 71 22.621 23.059 13.193 1.00 0.00 C
|
| 578 |
+
ATOM 577 ND2 ASN A 71 22.035 22.438 14.212 1.00 0.00 N
|
| 579 |
+
ATOM 578 OD1 ASN A 71 22.051 23.255 12.117 1.00 0.00 O
|
| 580 |
+
ATOM 579 N CYS A 72 24.975 22.337 10.047 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA CYS A 72 25.042 21.102 9.276 1.00 0.00 C
|
| 582 |
+
ATOM 581 C CYS A 72 26.489 20.686 9.037 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB CYS A 72 24.321 21.264 7.938 1.00 0.00 C
|
| 584 |
+
ATOM 583 O CYS A 72 27.393 21.522 9.068 1.00 0.00 O
|
| 585 |
+
ATOM 584 SG CYS A 72 22.539 20.990 8.034 1.00 0.00 S
|
| 586 |
+
ATOM 585 N HIS A 73 26.681 19.377 8.889 1.00 0.00 N
|
| 587 |
+
ATOM 586 CA HIS A 73 27.989 18.771 8.664 1.00 0.00 C
|
| 588 |
+
ATOM 587 C HIS A 73 27.922 17.707 7.574 1.00 0.00 C
|
| 589 |
+
ATOM 588 CB HIS A 73 28.527 18.162 9.960 1.00 0.00 C
|
| 590 |
+
ATOM 589 O HIS A 73 26.971 16.926 7.520 1.00 0.00 O
|
| 591 |
+
ATOM 590 CG HIS A 73 28.540 19.117 11.111 1.00 0.00 C
|
| 592 |
+
ATOM 591 CD2 HIS A 73 27.548 19.527 11.938 1.00 0.00 C
|
| 593 |
+
ATOM 592 ND1 HIS A 73 29.681 19.773 11.521 1.00 0.00 N
|
| 594 |
+
ATOM 593 CE1 HIS A 73 29.389 20.547 12.554 1.00 0.00 C
|
| 595 |
+
ATOM 594 NE2 HIS A 73 28.101 20.416 12.826 1.00 0.00 N
|
| 596 |
+
ATOM 595 N HIS A 74 28.875 17.735 6.702 1.00 0.00 N
|
| 597 |
+
ATOM 596 CA HIS A 74 28.973 16.811 5.578 1.00 0.00 C
|
| 598 |
+
ATOM 597 C HIS A 74 29.776 15.569 5.952 1.00 0.00 C
|
| 599 |
+
ATOM 598 CB HIS A 74 29.611 17.503 4.371 1.00 0.00 C
|
| 600 |
+
ATOM 599 O HIS A 74 30.854 15.677 6.543 1.00 0.00 O
|
| 601 |
+
ATOM 600 CG HIS A 74 29.601 16.670 3.128 1.00 0.00 C
|
| 602 |
+
ATOM 601 CD2 HIS A 74 28.812 16.721 2.029 1.00 0.00 C
|
| 603 |
+
ATOM 602 ND1 HIS A 74 30.485 15.634 2.921 1.00 0.00 N
|
| 604 |
+
ATOM 603 CE1 HIS A 74 30.240 15.082 1.744 1.00 0.00 C
|
| 605 |
+
ATOM 604 NE2 HIS A 74 29.230 15.724 1.183 1.00 0.00 N
|
| 606 |
+
ATOM 605 N SER A 75 29.297 14.381 5.588 1.00 0.00 N
|
| 607 |
+
ATOM 606 CA SER A 75 30.040 13.154 5.852 1.00 0.00 C
|
| 608 |
+
ATOM 607 C SER A 75 31.326 13.098 5.033 1.00 0.00 C
|
| 609 |
+
ATOM 608 CB SER A 75 29.178 11.928 5.547 1.00 0.00 C
|
| 610 |
+
ATOM 609 O SER A 75 31.344 13.503 3.869 1.00 0.00 O
|
| 611 |
+
ATOM 610 OG SER A 75 28.843 11.879 4.170 1.00 0.00 O
|
| 612 |
+
ATOM 611 N GLY A 76 32.378 12.625 5.644 1.00 0.00 N
|
| 613 |
+
ATOM 612 CA GLY A 76 33.675 12.556 4.988 1.00 0.00 C
|
| 614 |
+
ATOM 613 C GLY A 76 33.788 11.399 4.012 1.00 0.00 C
|
| 615 |
+
ATOM 614 O GLY A 76 34.708 11.360 3.193 1.00 0.00 O
|
| 616 |
+
ATOM 615 N SER A 77 32.919 10.413 4.113 1.00 0.00 N
|
| 617 |
+
ATOM 616 CA SER A 77 32.891 9.239 3.246 1.00 0.00 C
|
| 618 |
+
ATOM 617 C SER A 77 31.461 8.812 2.939 1.00 0.00 C
|
| 619 |
+
ATOM 618 CB SER A 77 33.652 8.079 3.890 1.00 0.00 C
|
| 620 |
+
ATOM 619 O SER A 77 30.523 9.217 3.630 1.00 0.00 O
|
| 621 |
+
ATOM 620 OG SER A 77 33.044 7.696 5.111 1.00 0.00 O
|
| 622 |
+
ATOM 621 N GLN A 78 31.353 8.064 1.911 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA GLN A 78 30.067 7.455 1.592 1.00 0.00 C
|
| 624 |
+
ATOM 623 C GLN A 78 29.722 6.343 2.579 1.00 0.00 C
|
| 625 |
+
ATOM 624 CB GLN A 78 30.070 6.906 0.165 1.00 0.00 C
|
| 626 |
+
ATOM 625 O GLN A 78 30.616 5.726 3.163 1.00 0.00 O
|
| 627 |
+
ATOM 626 CG GLN A 78 30.190 7.981 -0.907 1.00 0.00 C
|
| 628 |
+
ATOM 627 CD GLN A 78 30.277 7.406 -2.308 1.00 0.00 C
|
| 629 |
+
ATOM 628 NE2 GLN A 78 30.088 8.256 -3.311 1.00 0.00 N
|
| 630 |
+
ATOM 629 OE1 GLN A 78 30.513 6.207 -2.488 1.00 0.00 O
|
| 631 |
+
ATOM 630 N VAL A 79 28.491 6.257 2.783 1.00 0.00 N
|
| 632 |
+
ATOM 631 CA VAL A 79 28.019 5.170 3.635 1.00 0.00 C
|
| 633 |
+
ATOM 632 C VAL A 79 26.940 4.374 2.906 1.00 0.00 C
|
| 634 |
+
ATOM 633 CB VAL A 79 27.476 5.699 4.981 1.00 0.00 C
|
| 635 |
+
ATOM 634 O VAL A 79 26.195 4.926 2.093 1.00 0.00 O
|
| 636 |
+
ATOM 635 CG1 VAL A 79 28.574 6.416 5.763 1.00 0.00 C
|
| 637 |
+
ATOM 636 CG2 VAL A 79 26.287 6.630 4.747 1.00 0.00 C
|
| 638 |
+
ATOM 637 N PRO A 80 26.941 3.052 3.062 1.00 0.00 N
|
| 639 |
+
ATOM 638 CA PRO A 80 25.762 2.328 2.579 1.00 0.00 C
|
| 640 |
+
ATOM 639 C PRO A 80 24.472 2.783 3.257 1.00 0.00 C
|
| 641 |
+
ATOM 640 CB PRO A 80 26.076 0.871 2.928 1.00 0.00 C
|
| 642 |
+
ATOM 641 O PRO A 80 24.460 3.034 4.466 1.00 0.00 O
|
| 643 |
+
ATOM 642 CG PRO A 80 26.997 0.949 4.103 1.00 0.00 C
|
| 644 |
+
ATOM 643 CD PRO A 80 27.776 2.230 4.014 1.00 0.00 C
|
| 645 |
+
ATOM 644 N LEU A 81 23.399 2.969 2.445 1.00 0.00 N
|
| 646 |
+
ATOM 645 CA LEU A 81 22.098 3.367 2.971 1.00 0.00 C
|
| 647 |
+
ATOM 646 C LEU A 81 20.970 2.749 2.151 1.00 0.00 C
|
| 648 |
+
ATOM 647 CB LEU A 81 21.966 4.891 2.976 1.00 0.00 C
|
| 649 |
+
ATOM 648 O LEU A 81 21.207 2.205 1.071 1.00 0.00 O
|
| 650 |
+
ATOM 649 CG LEU A 81 22.142 5.592 1.628 1.00 0.00 C
|
| 651 |
+
ATOM 650 CD1 LEU A 81 20.838 5.557 0.838 1.00 0.00 C
|
| 652 |
+
ATOM 651 CD2 LEU A 81 22.613 7.029 1.829 1.00 0.00 C
|
| 653 |
+
ATOM 652 N ILE A 82 19.796 2.829 2.710 1.00 0.00 N
|
| 654 |
+
ATOM 653 CA ILE A 82 18.594 2.320 2.059 1.00 0.00 C
|
| 655 |
+
ATOM 654 C ILE A 82 17.524 3.409 2.026 1.00 0.00 C
|
| 656 |
+
ATOM 655 CB ILE A 82 18.053 1.060 2.774 1.00 0.00 C
|
| 657 |
+
ATOM 656 O ILE A 82 17.146 3.948 3.069 1.00 0.00 O
|
| 658 |
+
ATOM 657 CG1 ILE A 82 19.078 -0.077 2.698 1.00 0.00 C
|
| 659 |
+
ATOM 658 CG2 ILE A 82 16.713 0.631 2.171 1.00 0.00 C
|
| 660 |
+
ATOM 659 CD1 ILE A 82 18.727 -1.285 3.555 1.00 0.00 C
|
| 661 |
+
ATOM 660 N HIS A 83 17.072 3.738 0.845 1.00 0.00 N
|
| 662 |
+
ATOM 661 CA HIS A 83 15.906 4.599 0.687 1.00 0.00 C
|
| 663 |
+
ATOM 662 C HIS A 83 14.615 3.788 0.717 1.00 0.00 C
|
| 664 |
+
ATOM 663 CB HIS A 83 15.997 5.392 -0.617 1.00 0.00 C
|
| 665 |
+
ATOM 664 O HIS A 83 14.468 2.818 -0.030 1.00 0.00 O
|
| 666 |
+
ATOM 665 CG HIS A 83 17.199 6.279 -0.696 1.00 0.00 C
|
| 667 |
+
ATOM 666 CD2 HIS A 83 18.296 6.223 -1.488 1.00 0.00 C
|
| 668 |
+
ATOM 667 ND1 HIS A 83 17.364 7.383 0.114 1.00 0.00 N
|
| 669 |
+
ATOM 668 CE1 HIS A 83 18.513 7.968 -0.180 1.00 0.00 C
|
| 670 |
+
ATOM 669 NE2 HIS A 83 19.097 7.284 -1.148 1.00 0.00 N
|
| 671 |
+
ATOM 670 N CYS A 84 13.743 4.193 1.539 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA CYS A 84 12.408 3.612 1.631 1.00 0.00 C
|
| 673 |
+
ATOM 672 C CYS A 84 11.355 4.578 1.102 1.00 0.00 C
|
| 674 |
+
ATOM 673 CB CYS A 84 12.086 3.235 3.078 1.00 0.00 C
|
| 675 |
+
ATOM 674 O CYS A 84 11.152 5.653 1.670 1.00 0.00 O
|
| 676 |
+
ATOM 675 SG CYS A 84 13.130 1.915 3.735 1.00 0.00 S
|
| 677 |
+
ATOM 676 N ASN A 85 10.653 4.171 0.053 1.00 0.00 N
|
| 678 |
+
ATOM 677 CA ASN A 85 9.640 5.018 -0.568 1.00 0.00 C
|
| 679 |
+
ATOM 678 C ASN A 85 8.267 4.350 -0.555 1.00 0.00 C
|
| 680 |
+
ATOM 679 CB ASN A 85 10.042 5.375 -2.001 1.00 0.00 C
|
| 681 |
+
ATOM 680 O ASN A 85 8.124 3.205 -0.985 1.00 0.00 O
|
| 682 |
+
ATOM 681 CG ASN A 85 11.354 6.133 -2.066 1.00 0.00 C
|
| 683 |
+
ATOM 682 ND2 ASN A 85 12.299 5.615 -2.842 1.00 0.00 N
|
| 684 |
+
ATOM 683 OD1 ASN A 85 11.516 7.175 -1.425 1.00 0.00 O
|
| 685 |
+
ATOM 684 N LEU A 86 7.358 5.097 -0.052 1.00 0.00 N
|
| 686 |
+
ATOM 685 CA LEU A 86 5.988 4.599 -0.024 1.00 0.00 C
|
| 687 |
+
ATOM 686 C LEU A 86 5.498 4.278 -1.433 1.00 0.00 C
|
| 688 |
+
ATOM 687 CB LEU A 86 5.057 5.624 0.629 1.00 0.00 C
|
| 689 |
+
ATOM 688 O LEU A 86 5.631 5.098 -2.344 1.00 0.00 O
|
| 690 |
+
ATOM 689 CG LEU A 86 3.629 5.159 0.915 1.00 0.00 C
|
| 691 |
+
ATOM 690 CD1 LEU A 86 3.633 4.037 1.947 1.00 0.00 C
|
| 692 |
+
ATOM 691 CD2 LEU A 86 2.770 6.326 1.389 1.00 0.00 C
|
| 693 |
+
ATOM 692 N THR A 87 5.109 3.045 -1.678 1.00 0.00 N
|
| 694 |
+
ATOM 693 CA THR A 87 4.751 2.599 -3.019 1.00 0.00 C
|
| 695 |
+
ATOM 694 C THR A 87 3.366 3.111 -3.409 1.00 0.00 C
|
| 696 |
+
ATOM 695 CB THR A 87 4.779 1.063 -3.124 1.00 0.00 C
|
| 697 |
+
ATOM 696 O THR A 87 3.093 3.342 -4.588 1.00 0.00 O
|
| 698 |
+
ATOM 697 CG2 THR A 87 6.188 0.522 -2.899 1.00 0.00 C
|
| 699 |
+
ATOM 698 OG1 THR A 87 3.903 0.505 -2.137 1.00 0.00 O
|
| 700 |
+
ATOM 699 N THR A 88 2.451 3.138 -2.427 1.00 0.00 N
|
| 701 |
+
ATOM 700 CA THR A 88 1.083 3.549 -2.723 1.00 0.00 C
|
| 702 |
+
ATOM 701 C THR A 88 0.694 4.768 -1.892 1.00 0.00 C
|
| 703 |
+
ATOM 702 CB THR A 88 0.087 2.405 -2.462 1.00 0.00 C
|
| 704 |
+
ATOM 703 O THR A 88 0.941 4.808 -0.685 1.00 0.00 O
|
| 705 |
+
ATOM 704 CG2 THR A 88 0.138 1.365 -3.575 1.00 0.00 C
|
| 706 |
+
ATOM 705 OG1 THR A 88 0.410 1.774 -1.216 1.00 0.00 O
|
| 707 |
+
ATOM 706 N PRO A 89 0.147 5.925 -2.575 1.00 0.00 N
|
| 708 |
+
ATOM 707 CA PRO A 89 -0.346 7.077 -1.815 1.00 0.00 C
|
| 709 |
+
ATOM 708 C PRO A 89 -1.574 6.746 -0.971 1.00 0.00 C
|
| 710 |
+
ATOM 709 CB PRO A 89 -0.690 8.096 -2.904 1.00 0.00 C
|
| 711 |
+
ATOM 710 O PRO A 89 -2.415 5.944 -1.385 1.00 0.00 O
|
| 712 |
+
ATOM 711 CG PRO A 89 -0.427 7.384 -4.191 1.00 0.00 C
|
| 713 |
+
ATOM 712 CD PRO A 89 0.035 5.989 -3.879 1.00 0.00 C
|
| 714 |
+
ATOM 713 N SER A 90 -1.514 7.144 0.412 1.00 0.00 N
|
| 715 |
+
ATOM 714 CA SER A 90 -2.596 7.335 1.374 1.00 0.00 C
|
| 716 |
+
ATOM 715 C SER A 90 -3.224 6.003 1.773 1.00 0.00 C
|
| 717 |
+
ATOM 716 CB SER A 90 -3.668 8.261 0.798 1.00 0.00 C
|
| 718 |
+
ATOM 717 O SER A 90 -4.447 5.856 1.746 1.00 0.00 O
|
| 719 |
+
ATOM 718 OG SER A 90 -3.189 9.592 0.708 1.00 0.00 O
|
| 720 |
+
ATOM 719 N PRO A 91 -2.406 4.937 2.191 1.00 0.00 N
|
| 721 |
+
ATOM 720 CA PRO A 91 -3.140 3.821 2.792 1.00 0.00 C
|
| 722 |
+
ATOM 721 C PRO A 91 -3.946 4.237 4.020 1.00 0.00 C
|
| 723 |
+
ATOM 722 CB PRO A 91 -2.033 2.835 3.174 1.00 0.00 C
|
| 724 |
+
ATOM 723 O PRO A 91 -3.554 5.162 4.736 1.00 0.00 O
|
| 725 |
+
ATOM 724 CG PRO A 91 -0.760 3.550 2.859 1.00 0.00 C
|
| 726 |
+
ATOM 725 CD PRO A 91 -1.097 4.886 2.260 1.00 0.00 C
|
| 727 |
+
ATOM 726 N GLN A 92 -5.293 3.892 4.123 1.00 0.00 N
|
| 728 |
+
ATOM 727 CA GLN A 92 -6.204 4.218 5.216 1.00 0.00 C
|
| 729 |
+
ATOM 728 C GLN A 92 -5.671 3.700 6.548 1.00 0.00 C
|
| 730 |
+
ATOM 729 CB GLN A 92 -7.595 3.639 4.947 1.00 0.00 C
|
| 731 |
+
ATOM 730 O GLN A 92 -5.890 4.318 7.593 1.00 0.00 O
|
| 732 |
+
ATOM 731 CG GLN A 92 -8.392 4.413 3.906 1.00 0.00 C
|
| 733 |
+
ATOM 732 CD GLN A 92 -9.812 3.902 3.755 1.00 0.00 C
|
| 734 |
+
ATOM 733 NE2 GLN A 92 -10.580 4.534 2.875 1.00 0.00 N
|
| 735 |
+
ATOM 734 OE1 GLN A 92 -10.215 2.944 4.423 1.00 0.00 O
|
| 736 |
+
ATOM 735 N ASN A 93 -4.914 2.674 6.408 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA ASN A 93 -4.430 1.969 7.590 1.00 0.00 C
|
| 738 |
+
ATOM 737 C ASN A 93 -2.910 1.844 7.585 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB ASN A 93 -5.076 0.586 7.692 1.00 0.00 C
|
| 740 |
+
ATOM 739 O ASN A 93 -2.316 1.467 6.573 1.00 0.00 O
|
| 741 |
+
ATOM 740 CG ASN A 93 -4.841 -0.072 9.037 1.00 0.00 C
|
| 742 |
+
ATOM 741 ND2 ASN A 93 -5.579 -1.140 9.313 1.00 0.00 N
|
| 743 |
+
ATOM 742 OD1 ASN A 93 -4.001 0.378 9.823 1.00 0.00 O
|
| 744 |
+
ATOM 743 N ILE A 94 -2.199 2.162 8.679 1.00 0.00 N
|
| 745 |
+
ATOM 744 CA ILE A 94 -0.749 2.109 8.832 1.00 0.00 C
|
| 746 |
+
ATOM 745 C ILE A 94 -0.248 0.699 8.524 1.00 0.00 C
|
| 747 |
+
ATOM 746 CB ILE A 94 -0.315 2.532 10.254 1.00 0.00 C
|
| 748 |
+
ATOM 747 O ILE A 94 0.846 0.526 7.983 1.00 0.00 O
|
| 749 |
+
ATOM 748 CG1 ILE A 94 -0.678 4.000 10.507 1.00 0.00 C
|
| 750 |
+
ATOM 749 CG2 ILE A 94 1.185 2.296 10.454 1.00 0.00 C
|
| 751 |
+
ATOM 750 CD1 ILE A 94 -0.652 4.399 11.976 1.00 0.00 C
|
| 752 |
+
ATOM 751 N SER A 95 -1.130 -0.236 8.781 1.00 0.00 N
|
| 753 |
+
ATOM 752 CA SER A 95 -0.744 -1.626 8.561 1.00 0.00 C
|
| 754 |
+
ATOM 753 C SER A 95 -0.572 -1.924 7.075 1.00 0.00 C
|
| 755 |
+
ATOM 754 CB SER A 95 -1.784 -2.572 9.162 1.00 0.00 C
|
| 756 |
+
ATOM 755 O SER A 95 0.034 -2.931 6.704 1.00 0.00 O
|
| 757 |
+
ATOM 756 OG SER A 95 -3.067 -2.326 8.610 1.00 0.00 O
|
| 758 |
+
ATOM 757 N ASN A 96 -1.005 -1.070 6.258 1.00 0.00 N
|
| 759 |
+
ATOM 758 CA ASN A 96 -0.982 -1.326 4.822 1.00 0.00 C
|
| 760 |
+
ATOM 759 C ASN A 96 0.115 -0.524 4.128 1.00 0.00 C
|
| 761 |
+
ATOM 760 CB ASN A 96 -2.343 -1.012 4.199 1.00 0.00 C
|
| 762 |
+
ATOM 761 O ASN A 96 0.199 -0.513 2.899 1.00 0.00 O
|
| 763 |
+
ATOM 762 CG ASN A 96 -3.425 -1.978 4.642 1.00 0.00 C
|
| 764 |
+
ATOM 763 ND2 ASN A 96 -4.678 -1.550 4.544 1.00 0.00 N
|
| 765 |
+
ATOM 764 OD1 ASN A 96 -3.137 -3.097 5.071 1.00 0.00 O
|
| 766 |
+
ATOM 765 N CYS A 97 0.915 0.111 4.965 1.00 0.00 N
|
| 767 |
+
ATOM 766 CA CYS A 97 2.011 0.885 4.392 1.00 0.00 C
|
| 768 |
+
ATOM 767 C CYS A 97 3.060 -0.031 3.773 1.00 0.00 C
|
| 769 |
+
ATOM 768 CB CYS A 97 2.657 1.769 5.458 1.00 0.00 C
|
| 770 |
+
ATOM 769 O CYS A 97 3.660 -0.854 4.467 1.00 0.00 O
|
| 771 |
+
ATOM 770 SG CYS A 97 1.476 2.770 6.388 1.00 0.00 S
|
| 772 |
+
ATOM 771 N ARG A 98 3.282 0.087 2.486 1.00 0.00 N
|
| 773 |
+
ATOM 772 CA ARG A 98 4.297 -0.681 1.771 1.00 0.00 C
|
| 774 |
+
ATOM 773 C ARG A 98 5.341 0.237 1.147 1.00 0.00 C
|
| 775 |
+
ATOM 774 CB ARG A 98 3.651 -1.552 0.691 1.00 0.00 C
|
| 776 |
+
ATOM 775 O ARG A 98 5.003 1.291 0.605 1.00 0.00 O
|
| 777 |
+
ATOM 776 CG ARG A 98 2.596 -2.510 1.220 1.00 0.00 C
|
| 778 |
+
ATOM 777 CD ARG A 98 3.216 -3.636 2.036 1.00 0.00 C
|
| 779 |
+
ATOM 778 NE ARG A 98 2.213 -4.608 2.463 1.00 0.00 N
|
| 780 |
+
ATOM 779 NH1 ARG A 98 3.554 -5.599 4.061 1.00 0.00 N
|
| 781 |
+
ATOM 780 NH2 ARG A 98 1.415 -6.353 3.724 1.00 0.00 N
|
| 782 |
+
ATOM 781 CZ ARG A 98 2.396 -5.517 3.415 1.00 0.00 C
|
| 783 |
+
ATOM 782 N TYR A 99 6.561 -0.212 1.238 1.00 0.00 N
|
| 784 |
+
ATOM 783 CA TYR A 99 7.649 0.650 0.793 1.00 0.00 C
|
| 785 |
+
ATOM 784 C TYR A 99 8.556 -0.080 -0.191 1.00 0.00 C
|
| 786 |
+
ATOM 785 CB TYR A 99 8.469 1.143 1.990 1.00 0.00 C
|
| 787 |
+
ATOM 786 O TYR A 99 8.872 -1.256 0.000 1.00 0.00 O
|
| 788 |
+
ATOM 787 CG TYR A 99 7.705 2.060 2.912 1.00 0.00 C
|
| 789 |
+
ATOM 788 CD1 TYR A 99 7.839 3.444 2.819 1.00 0.00 C
|
| 790 |
+
ATOM 789 CD2 TYR A 99 6.847 1.546 3.879 1.00 0.00 C
|
| 791 |
+
ATOM 790 CE1 TYR A 99 7.138 4.293 3.669 1.00 0.00 C
|
| 792 |
+
ATOM 791 CE2 TYR A 99 6.141 2.386 4.733 1.00 0.00 C
|
| 793 |
+
ATOM 792 OH TYR A 99 5.596 4.592 5.464 1.00 0.00 O
|
| 794 |
+
ATOM 793 CZ TYR A 99 6.293 3.756 4.621 1.00 0.00 C
|
| 795 |
+
ATOM 794 N ALA A 100 8.923 0.644 -1.245 1.00 0.00 N
|
| 796 |
+
ATOM 795 CA ALA A 100 10.012 0.197 -2.110 1.00 0.00 C
|
| 797 |
+
ATOM 796 C ALA A 100 11.369 0.468 -1.469 1.00 0.00 C
|
| 798 |
+
ATOM 797 CB ALA A 100 9.924 0.882 -3.472 1.00 0.00 C
|
| 799 |
+
ATOM 798 O ALA A 100 11.556 1.490 -0.804 1.00 0.00 O
|
| 800 |
+
ATOM 799 N GLN A 101 12.264 -0.407 -1.733 1.00 0.00 N
|
| 801 |
+
ATOM 800 CA GLN A 101 13.602 -0.353 -1.152 1.00 0.00 C
|
| 802 |
+
ATOM 801 C GLN A 101 14.657 -0.097 -2.223 1.00 0.00 C
|
| 803 |
+
ATOM 802 CB GLN A 101 13.916 -1.650 -0.405 1.00 0.00 C
|
| 804 |
+
ATOM 803 O GLN A 101 14.709 -0.803 -3.233 1.00 0.00 O
|
| 805 |
+
ATOM 804 CG GLN A 101 15.304 -1.679 0.222 1.00 0.00 C
|
| 806 |
+
ATOM 805 CD GLN A 101 15.474 -2.807 1.221 1.00 0.00 C
|
| 807 |
+
ATOM 806 NE2 GLN A 101 16.635 -3.453 1.194 1.00 0.00 N
|
| 808 |
+
ATOM 807 OE1 GLN A 101 14.569 -3.096 2.011 1.00 0.00 O
|
| 809 |
+
ATOM 808 N THR A 102 15.519 0.879 -2.001 1.00 0.00 N
|
| 810 |
+
ATOM 809 CA THR A 102 16.593 1.209 -2.932 1.00 0.00 C
|
| 811 |
+
ATOM 810 C THR A 102 17.915 1.385 -2.191 1.00 0.00 C
|
| 812 |
+
ATOM 811 CB THR A 102 16.271 2.489 -3.724 1.00 0.00 C
|
| 813 |
+
ATOM 812 O THR A 102 18.132 2.404 -1.533 1.00 0.00 O
|
| 814 |
+
ATOM 813 CG2 THR A 102 17.327 2.755 -4.792 1.00 0.00 C
|
| 815 |
+
ATOM 814 OG1 THR A 102 14.993 2.344 -4.358 1.00 0.00 O
|
| 816 |
+
ATOM 815 N PRO A 103 18.768 0.400 -2.260 1.00 0.00 N
|
| 817 |
+
ATOM 816 CA PRO A 103 20.096 0.547 -1.657 1.00 0.00 C
|
| 818 |
+
ATOM 817 C PRO A 103 20.989 1.517 -2.427 1.00 0.00 C
|
| 819 |
+
ATOM 818 CB PRO A 103 20.663 -0.874 -1.705 1.00 0.00 C
|
| 820 |
+
ATOM 819 O PRO A 103 20.874 1.630 -3.650 1.00 0.00 O
|
| 821 |
+
ATOM 820 CG PRO A 103 19.979 -1.520 -2.866 1.00 0.00 C
|
| 822 |
+
ATOM 821 CD PRO A 103 18.613 -0.916 -3.011 1.00 0.00 C
|
| 823 |
+
ATOM 822 N ALA A 104 21.850 2.155 -1.705 1.00 0.00 N
|
| 824 |
+
ATOM 823 CA ALA A 104 22.800 3.086 -2.308 1.00 0.00 C
|
| 825 |
+
ATOM 824 C ALA A 104 24.015 3.290 -1.408 1.00 0.00 C
|
| 826 |
+
ATOM 825 CB ALA A 104 22.124 4.425 -2.596 1.00 0.00 C
|
| 827 |
+
ATOM 826 O ALA A 104 23.993 2.920 -0.232 1.00 0.00 O
|
| 828 |
+
ATOM 827 N ASN A 105 25.051 3.788 -1.995 1.00 0.00 N
|
| 829 |
+
ATOM 828 CA ASN A 105 26.230 4.283 -1.294 1.00 0.00 C
|
| 830 |
+
ATOM 829 C ASN A 105 26.457 5.769 -1.559 1.00 0.00 C
|
| 831 |
+
ATOM 830 CB ASN A 105 27.470 3.478 -1.692 1.00 0.00 C
|
| 832 |
+
ATOM 831 O ASN A 105 26.853 6.154 -2.660 1.00 0.00 O
|
| 833 |
+
ATOM 832 CG ASN A 105 28.619 3.659 -0.722 1.00 0.00 C
|
| 834 |
+
ATOM 833 ND2 ASN A 105 29.699 2.917 -0.937 1.00 0.00 N
|
| 835 |
+
ATOM 834 OD1 ASN A 105 28.538 4.459 0.214 1.00 0.00 O
|
| 836 |
+
ATOM 835 N MET A 106 26.169 6.561 -0.572 1.00 0.00 N
|
| 837 |
+
ATOM 836 CA MET A 106 26.145 7.999 -0.817 1.00 0.00 C
|
| 838 |
+
ATOM 837 C MET A 106 26.731 8.764 0.366 1.00 0.00 C
|
| 839 |
+
ATOM 838 CB MET A 106 24.717 8.475 -1.091 1.00 0.00 C
|
| 840 |
+
ATOM 839 O MET A 106 26.845 8.220 1.465 1.00 0.00 O
|
| 841 |
+
ATOM 840 CG MET A 106 24.065 7.802 -2.288 1.00 0.00 C
|
| 842 |
+
ATOM 841 SD MET A 106 22.531 8.652 -2.825 1.00 0.00 S
|
| 843 |
+
ATOM 842 CE MET A 106 23.196 9.708 -4.142 1.00 0.00 C
|
| 844 |
+
ATOM 843 N PHE A 107 27.083 9.999 0.186 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA PHE A 107 27.369 10.962 1.244 1.00 0.00 C
|
| 846 |
+
ATOM 845 C PHE A 107 26.080 11.527 1.826 1.00 0.00 C
|
| 847 |
+
ATOM 846 CB PHE A 107 28.249 12.098 0.714 1.00 0.00 C
|
| 848 |
+
ATOM 847 O PHE A 107 25.019 11.433 1.205 1.00 0.00 O
|
| 849 |
+
ATOM 848 CG PHE A 107 29.609 11.649 0.252 1.00 0.00 C
|
| 850 |
+
ATOM 849 CD1 PHE A 107 30.687 11.638 1.128 1.00 0.00 C
|
| 851 |
+
ATOM 850 CD2 PHE A 107 29.809 11.239 -1.060 1.00 0.00 C
|
| 852 |
+
ATOM 851 CE1 PHE A 107 31.947 11.223 0.703 1.00 0.00 C
|
| 853 |
+
ATOM 852 CE2 PHE A 107 31.065 10.823 -1.492 1.00 0.00 C
|
| 854 |
+
ATOM 853 CZ PHE A 107 32.132 10.817 -0.608 1.00 0.00 C
|
| 855 |
+
ATOM 854 N TYR A 108 26.195 12.077 2.994 1.00 0.00 N
|
| 856 |
+
ATOM 855 CA TYR A 108 25.019 12.682 3.614 1.00 0.00 C
|
| 857 |
+
ATOM 856 C TYR A 108 25.404 13.913 4.426 1.00 0.00 C
|
| 858 |
+
ATOM 857 CB TYR A 108 24.303 11.667 4.509 1.00 0.00 C
|
| 859 |
+
ATOM 858 O TYR A 108 26.572 14.094 4.775 1.00 0.00 O
|
| 860 |
+
ATOM 859 CG TYR A 108 25.160 11.138 5.633 1.00 0.00 C
|
| 861 |
+
ATOM 860 CD1 TYR A 108 26.041 10.079 5.424 1.00 0.00 C
|
| 862 |
+
ATOM 861 CD2 TYR A 108 25.090 11.694 6.907 1.00 0.00 C
|
| 863 |
+
ATOM 862 CE1 TYR A 108 26.831 9.586 6.458 1.00 0.00 C
|
| 864 |
+
ATOM 863 CE2 TYR A 108 25.876 11.209 7.947 1.00 0.00 C
|
| 865 |
+
ATOM 864 OH TYR A 108 27.523 9.674 8.739 1.00 0.00 O
|
| 866 |
+
ATOM 865 CZ TYR A 108 26.742 10.157 7.714 1.00 0.00 C
|
| 867 |
+
ATOM 866 N ILE A 109 24.451 14.756 4.555 1.00 0.00 N
|
| 868 |
+
ATOM 867 CA ILE A 109 24.553 15.953 5.383 1.00 0.00 C
|
| 869 |
+
ATOM 868 C ILE A 109 23.604 15.839 6.574 1.00 0.00 C
|
| 870 |
+
ATOM 869 CB ILE A 109 24.243 17.230 4.571 1.00 0.00 C
|
| 871 |
+
ATOM 870 O ILE A 109 22.420 15.537 6.405 1.00 0.00 O
|
| 872 |
+
ATOM 871 CG1 ILE A 109 25.267 17.407 3.443 1.00 0.00 C
|
| 873 |
+
ATOM 872 CG2 ILE A 109 24.218 18.458 5.485 1.00 0.00 C
|
| 874 |
+
ATOM 873 CD1 ILE A 109 24.927 18.526 2.468 1.00 0.00 C
|
| 875 |
+
ATOM 874 N VAL A 110 24.121 16.058 7.780 1.00 0.00 N
|
| 876 |
+
ATOM 875 CA VAL A 110 23.314 15.987 8.994 1.00 0.00 C
|
| 877 |
+
ATOM 876 C VAL A 110 23.392 17.315 9.745 1.00 0.00 C
|
| 878 |
+
ATOM 877 CB VAL A 110 23.766 14.829 9.910 1.00 0.00 C
|
| 879 |
+
ATOM 878 O VAL A 110 24.420 17.994 9.710 1.00 0.00 O
|
| 880 |
+
ATOM 879 CG1 VAL A 110 25.257 14.939 10.223 1.00 0.00 C
|
| 881 |
+
ATOM 880 CG2 VAL A 110 22.946 14.817 11.199 1.00 0.00 C
|
| 882 |
+
ATOM 881 N ALA A 111 22.293 17.697 10.335 1.00 0.00 N
|
| 883 |
+
ATOM 882 CA ALA A 111 22.270 18.804 11.288 1.00 0.00 C
|
| 884 |
+
ATOM 883 C ALA A 111 22.582 18.319 12.701 1.00 0.00 C
|
| 885 |
+
ATOM 884 CB ALA A 111 20.915 19.506 11.256 1.00 0.00 C
|
| 886 |
+
ATOM 885 O ALA A 111 22.068 17.285 13.136 1.00 0.00 O
|
| 887 |
+
ATOM 886 N CYS A 112 23.421 19.019 13.354 1.00 0.00 N
|
| 888 |
+
ATOM 887 CA CYS A 112 23.850 18.634 14.694 1.00 0.00 C
|
| 889 |
+
ATOM 888 C CYS A 112 23.545 19.735 15.703 1.00 0.00 C
|
| 890 |
+
ATOM 889 CB CYS A 112 25.345 18.317 14.707 1.00 0.00 C
|
| 891 |
+
ATOM 890 O CYS A 112 23.539 20.917 15.354 1.00 0.00 O
|
| 892 |
+
ATOM 891 SG CYS A 112 25.808 16.947 13.625 1.00 0.00 S
|
| 893 |
+
ATOM 892 N ASP A 113 23.218 19.358 16.911 1.00 0.00 N
|
| 894 |
+
ATOM 893 CA ASP A 113 22.960 20.274 18.018 1.00 0.00 C
|
| 895 |
+
ATOM 894 C ASP A 113 23.457 19.692 19.339 1.00 0.00 C
|
| 896 |
+
ATOM 895 CB ASP A 113 21.468 20.595 18.113 1.00 0.00 C
|
| 897 |
+
ATOM 896 O ASP A 113 23.782 18.505 19.418 1.00 0.00 O
|
| 898 |
+
ATOM 897 CG ASP A 113 21.194 21.996 18.633 1.00 0.00 C
|
| 899 |
+
ATOM 898 OD1 ASP A 113 22.073 22.580 19.302 1.00 0.00 O
|
| 900 |
+
ATOM 899 OD2 ASP A 113 20.088 22.519 18.373 1.00 0.00 O
|
| 901 |
+
ATOM 900 N ASN A 114 23.413 20.641 20.300 1.00 0.00 N
|
| 902 |
+
ATOM 901 CA ASN A 114 23.759 20.174 21.638 1.00 0.00 C
|
| 903 |
+
ATOM 902 C ASN A 114 22.789 19.103 22.127 1.00 0.00 C
|
| 904 |
+
ATOM 903 CB ASN A 114 23.798 21.345 22.622 1.00 0.00 C
|
| 905 |
+
ATOM 904 O ASN A 114 21.585 19.188 21.875 1.00 0.00 O
|
| 906 |
+
ATOM 905 CG ASN A 114 24.926 22.315 22.333 1.00 0.00 C
|
| 907 |
+
ATOM 906 ND2 ASN A 114 24.680 23.598 22.570 1.00 0.00 N
|
| 908 |
+
ATOM 907 OD1 ASN A 114 26.009 21.916 21.896 1.00 0.00 O
|
| 909 |
+
ATOM 908 N ARG A 115 23.311 18.120 22.698 1.00 0.00 N
|
| 910 |
+
ATOM 909 CA ARG A 115 22.488 17.041 23.235 1.00 0.00 C
|
| 911 |
+
ATOM 910 C ARG A 115 21.474 17.574 24.240 1.00 0.00 C
|
| 912 |
+
ATOM 911 CB ARG A 115 23.363 15.971 23.889 1.00 0.00 C
|
| 913 |
+
ATOM 912 O ARG A 115 21.654 18.659 24.797 1.00 0.00 O
|
| 914 |
+
ATOM 913 CG ARG A 115 24.008 16.416 25.194 1.00 0.00 C
|
| 915 |
+
ATOM 914 CD ARG A 115 24.834 15.304 25.822 1.00 0.00 C
|
| 916 |
+
ATOM 915 NE ARG A 115 25.365 15.698 27.125 1.00 0.00 N
|
| 917 |
+
ATOM 916 NH1 ARG A 115 25.374 13.559 27.999 1.00 0.00 N
|
| 918 |
+
ATOM 917 NH2 ARG A 115 26.093 15.324 29.271 1.00 0.00 N
|
| 919 |
+
ATOM 918 CZ ARG A 115 25.609 14.859 28.129 1.00 0.00 C
|
| 920 |
+
ATOM 919 N ASP A 116 20.443 16.807 24.429 1.00 0.00 N
|
| 921 |
+
ATOM 920 CA ASP A 116 19.566 16.995 25.580 1.00 0.00 C
|
| 922 |
+
ATOM 921 C ASP A 116 20.218 16.472 26.859 1.00 0.00 C
|
| 923 |
+
ATOM 922 CB ASP A 116 18.223 16.299 25.352 1.00 0.00 C
|
| 924 |
+
ATOM 923 O ASP A 116 20.401 15.263 27.019 1.00 0.00 O
|
| 925 |
+
ATOM 924 CG ASP A 116 17.186 16.651 26.404 1.00 0.00 C
|
| 926 |
+
ATOM 925 OD1 ASP A 116 17.511 16.637 27.611 1.00 0.00 O
|
| 927 |
+
ATOM 926 OD2 ASP A 116 16.032 16.944 26.023 1.00 0.00 O
|
| 928 |
+
ATOM 927 N GLN A 117 20.508 17.331 27.706 1.00 0.00 N
|
| 929 |
+
ATOM 928 CA GLN A 117 21.305 17.003 28.883 1.00 0.00 C
|
| 930 |
+
ATOM 929 C GLN A 117 20.582 15.997 29.774 1.00 0.00 C
|
| 931 |
+
ATOM 930 CB GLN A 117 21.635 18.268 29.678 1.00 0.00 C
|
| 932 |
+
ATOM 931 O GLN A 117 21.219 15.176 30.436 1.00 0.00 O
|
| 933 |
+
ATOM 932 CG GLN A 117 22.580 19.219 28.956 1.00 0.00 C
|
| 934 |
+
ATOM 933 CD GLN A 117 23.014 20.385 29.823 1.00 0.00 C
|
| 935 |
+
ATOM 934 NE2 GLN A 117 23.850 21.256 29.269 1.00 0.00 N
|
| 936 |
+
ATOM 935 OE1 GLN A 117 22.601 20.503 30.982 1.00 0.00 O
|
| 937 |
+
ATOM 936 N ARG A 118 19.330 15.920 29.766 1.00 0.00 N
|
| 938 |
+
ATOM 937 CA ARG A 118 18.568 15.075 30.680 1.00 0.00 C
|
| 939 |
+
ATOM 938 C ARG A 118 18.323 13.697 30.075 1.00 0.00 C
|
| 940 |
+
ATOM 939 CB ARG A 118 17.235 15.736 31.037 1.00 0.00 C
|
| 941 |
+
ATOM 940 O ARG A 118 18.266 12.698 30.795 1.00 0.00 O
|
| 942 |
+
ATOM 941 CG ARG A 118 17.379 17.021 31.836 1.00 0.00 C
|
| 943 |
+
ATOM 942 CD ARG A 118 16.024 17.606 32.213 1.00 0.00 C
|
| 944 |
+
ATOM 943 NE ARG A 118 16.162 18.894 32.887 1.00 0.00 N
|
| 945 |
+
ATOM 944 NH1 ARG A 118 13.891 19.242 33.130 1.00 0.00 N
|
| 946 |
+
ATOM 945 NH2 ARG A 118 15.384 20.797 33.910 1.00 0.00 N
|
| 947 |
+
ATOM 946 CZ ARG A 118 15.145 19.641 33.308 1.00 0.00 C
|
| 948 |
+
ATOM 947 N ARG A 119 18.326 13.573 28.789 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA ARG A 119 17.770 12.347 28.226 1.00 0.00 C
|
| 950 |
+
ATOM 949 C ARG A 119 18.745 11.703 27.246 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB ARG A 119 16.437 12.631 27.528 1.00 0.00 C
|
| 952 |
+
ATOM 951 O ARG A 119 18.675 10.498 26.994 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG ARG A 119 15.306 12.981 28.481 1.00 0.00 C
|
| 954 |
+
ATOM 953 CD ARG A 119 13.992 13.195 27.742 1.00 0.00 C
|
| 955 |
+
ATOM 954 NE ARG A 119 14.007 14.428 26.960 1.00 0.00 N
|
| 956 |
+
ATOM 955 NH1 ARG A 119 12.006 14.014 25.883 1.00 0.00 N
|
| 957 |
+
ATOM 956 NH2 ARG A 119 13.177 15.933 25.437 1.00 0.00 N
|
| 958 |
+
ATOM 957 CZ ARG A 119 13.063 14.789 26.095 1.00 0.00 C
|
| 959 |
+
ATOM 958 N ASP A 120 19.627 12.512 26.699 1.00 0.00 N
|
| 960 |
+
ATOM 959 CA ASP A 120 20.611 11.944 25.783 1.00 0.00 C
|
| 961 |
+
ATOM 960 C ASP A 120 21.839 11.441 26.537 1.00 0.00 C
|
| 962 |
+
ATOM 961 CB ASP A 120 21.025 12.975 24.732 1.00 0.00 C
|
| 963 |
+
ATOM 962 O ASP A 120 22.151 11.933 27.623 1.00 0.00 O
|
| 964 |
+
ATOM 963 CG ASP A 120 19.911 13.306 23.754 1.00 0.00 C
|
| 965 |
+
ATOM 964 OD1 ASP A 120 18.987 12.483 23.581 1.00 0.00 O
|
| 966 |
+
ATOM 965 OD2 ASP A 120 19.960 14.399 23.149 1.00 0.00 O
|
| 967 |
+
ATOM 966 N PRO A 121 22.472 10.419 25.963 1.00 0.00 N
|
| 968 |
+
ATOM 967 CA PRO A 121 23.684 9.912 26.610 1.00 0.00 C
|
| 969 |
+
ATOM 968 C PRO A 121 24.740 10.996 26.819 1.00 0.00 C
|
| 970 |
+
ATOM 969 CB PRO A 121 24.185 8.845 25.634 1.00 0.00 C
|
| 971 |
+
ATOM 970 O PRO A 121 25.008 11.785 25.909 1.00 0.00 O
|
| 972 |
+
ATOM 971 CG PRO A 121 22.979 8.459 24.839 1.00 0.00 C
|
| 973 |
+
ATOM 972 CD PRO A 121 22.069 9.650 24.745 1.00 0.00 C
|
| 974 |
+
ATOM 973 N PRO A 122 25.432 10.967 27.975 1.00 0.00 N
|
| 975 |
+
ATOM 974 CA PRO A 122 26.357 12.055 28.301 1.00 0.00 C
|
| 976 |
+
ATOM 975 C PRO A 122 27.658 11.982 27.505 1.00 0.00 C
|
| 977 |
+
ATOM 976 CB PRO A 122 26.620 11.859 29.795 1.00 0.00 C
|
| 978 |
+
ATOM 977 O PRO A 122 28.426 12.947 27.479 1.00 0.00 O
|
| 979 |
+
ATOM 978 CG PRO A 122 26.287 10.425 30.057 1.00 0.00 C
|
| 980 |
+
ATOM 979 CD PRO A 122 25.208 10.005 29.100 1.00 0.00 C
|
| 981 |
+
ATOM 980 N GLN A 123 27.925 10.901 26.855 1.00 0.00 N
|
| 982 |
+
ATOM 981 CA GLN A 123 29.212 10.713 26.194 1.00 0.00 C
|
| 983 |
+
ATOM 982 C GLN A 123 29.303 11.546 24.919 1.00 0.00 C
|
| 984 |
+
ATOM 983 CB GLN A 123 29.440 9.235 25.873 1.00 0.00 C
|
| 985 |
+
ATOM 984 O GLN A 123 30.393 11.744 24.378 1.00 0.00 O
|
| 986 |
+
ATOM 985 CG GLN A 123 28.442 8.661 24.876 1.00 0.00 C
|
| 987 |
+
ATOM 986 CD GLN A 123 28.305 7.154 24.984 1.00 0.00 C
|
| 988 |
+
ATOM 987 NE2 GLN A 123 27.907 6.515 23.889 1.00 0.00 N
|
| 989 |
+
ATOM 988 OE1 GLN A 123 28.554 6.569 26.043 1.00 0.00 O
|
| 990 |
+
ATOM 989 N TYR A 124 28.263 12.112 24.432 1.00 0.00 N
|
| 991 |
+
ATOM 990 CA TYR A 124 28.261 12.889 23.197 1.00 0.00 C
|
| 992 |
+
ATOM 991 C TYR A 124 27.718 14.293 23.439 1.00 0.00 C
|
| 993 |
+
ATOM 992 CB TYR A 124 27.429 12.186 22.120 1.00 0.00 C
|
| 994 |
+
ATOM 993 O TYR A 124 26.504 14.493 23.511 1.00 0.00 O
|
| 995 |
+
ATOM 994 CG TYR A 124 27.827 10.749 21.889 1.00 0.00 C
|
| 996 |
+
ATOM 995 CD1 TYR A 124 29.093 10.425 21.406 1.00 0.00 C
|
| 997 |
+
ATOM 996 CD2 TYR A 124 26.938 9.712 22.150 1.00 0.00 C
|
| 998 |
+
ATOM 997 CE1 TYR A 124 29.463 9.101 21.189 1.00 0.00 C
|
| 999 |
+
ATOM 998 CE2 TYR A 124 27.297 8.385 21.938 1.00 0.00 C
|
| 1000 |
+
ATOM 999 OH TYR A 124 28.921 6.779 21.244 1.00 0.00 O
|
| 1001 |
+
ATOM 1000 CZ TYR A 124 28.560 8.090 21.457 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 N PRO A 125 28.560 15.301 23.547 1.00 0.00 N
|
| 1003 |
+
ATOM 1002 CA PRO A 125 28.068 16.662 23.774 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 C PRO A 125 27.266 17.205 22.593 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 CB PRO A 125 29.352 17.471 23.980 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 O PRO A 125 26.342 17.999 22.782 1.00 0.00 O
|
| 1007 |
+
ATOM 1006 CG PRO A 125 30.428 16.646 23.352 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 CD PRO A 125 30.037 15.200 23.447 1.00 0.00 C
|
| 1009 |
+
ATOM 1008 N VAL A 126 27.556 16.880 21.404 1.00 0.00 N
|
| 1010 |
+
ATOM 1009 CA VAL A 126 26.849 17.250 20.183 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 C VAL A 126 26.342 15.992 19.478 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 CB VAL A 126 27.750 18.068 19.230 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 O VAL A 126 27.085 15.020 19.321 1.00 0.00 O
|
| 1014 |
+
ATOM 1013 CG1 VAL A 126 26.990 18.447 17.961 1.00 0.00 C
|
| 1015 |
+
ATOM 1014 CG2 VAL A 126 28.274 19.317 19.936 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 N VAL A 127 25.128 16.041 19.017 1.00 0.00 N
|
| 1017 |
+
ATOM 1016 CA VAL A 127 24.488 14.857 18.456 1.00 0.00 C
|
| 1018 |
+
ATOM 1017 C VAL A 127 23.717 15.236 17.194 1.00 0.00 C
|
| 1019 |
+
ATOM 1018 CB VAL A 127 23.542 14.184 19.476 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 O VAL A 127 23.303 16.387 17.033 1.00 0.00 O
|
| 1021 |
+
ATOM 1020 CG1 VAL A 127 24.341 13.538 20.607 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 CG2 VAL A 127 22.549 15.202 20.034 1.00 0.00 C
|
| 1023 |
+
ATOM 1022 N PRO A 128 23.565 14.266 16.298 1.00 0.00 N
|
| 1024 |
+
ATOM 1023 CA PRO A 128 22.724 14.496 15.121 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 C PRO A 128 21.242 14.621 15.471 1.00 0.00 C
|
| 1026 |
+
ATOM 1025 CB PRO A 128 22.979 13.259 14.257 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 O PRO A 128 20.734 13.864 16.301 1.00 0.00 O
|
| 1028 |
+
ATOM 1027 CG PRO A 128 23.345 12.183 15.229 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 CD PRO A 128 24.032 12.817 16.404 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 N VAL A 129 20.517 15.576 14.743 1.00 0.00 N
|
| 1031 |
+
ATOM 1030 CA VAL A 129 19.122 15.828 15.088 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 C VAL A 129 18.266 15.807 13.824 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 CB VAL A 129 18.954 17.176 15.824 1.00 0.00 C
|
| 1034 |
+
ATOM 1033 O VAL A 129 17.036 15.742 13.901 1.00 0.00 O
|
| 1035 |
+
ATOM 1034 CG1 VAL A 129 19.668 17.148 17.174 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 CG2 VAL A 129 19.481 18.322 14.962 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 N HIS A 130 18.954 15.843 12.700 1.00 0.00 N
|
| 1038 |
+
ATOM 1037 CA HIS A 130 18.204 15.837 11.448 1.00 0.00 C
|
| 1039 |
+
ATOM 1038 C HIS A 130 19.080 15.386 10.284 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 CB HIS A 130 17.628 17.225 11.163 1.00 0.00 C
|
| 1041 |
+
ATOM 1040 O HIS A 130 20.211 15.852 10.135 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 CG HIS A 130 16.852 17.301 9.887 1.00 0.00 C
|
| 1043 |
+
ATOM 1042 CD2 HIS A 130 17.139 17.898 8.705 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 ND1 HIS A 130 15.614 16.715 9.732 1.00 0.00 N
|
| 1045 |
+
ATOM 1044 CE1 HIS A 130 15.173 16.949 8.507 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 NE2 HIS A 130 16.079 17.665 7.864 1.00 0.00 N
|
| 1047 |
+
ATOM 1046 N LEU A 131 18.608 14.483 9.541 1.00 0.00 N
|
| 1048 |
+
ATOM 1047 CA LEU A 131 19.228 14.133 8.267 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 C LEU A 131 18.826 15.122 7.177 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 CB LEU A 131 18.840 12.712 7.852 1.00 0.00 C
|
| 1051 |
+
ATOM 1050 O LEU A 131 17.715 15.048 6.647 1.00 0.00 O
|
| 1052 |
+
ATOM 1051 CG LEU A 131 19.525 12.160 6.602 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CD1 LEU A 131 21.036 12.114 6.803 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 CD2 LEU A 131 18.984 10.775 6.263 1.00 0.00 C
|
| 1055 |
+
ATOM 1054 N ASP A 132 19.735 15.979 6.783 1.00 0.00 N
|
| 1056 |
+
ATOM 1055 CA ASP A 132 19.358 17.122 5.957 1.00 0.00 C
|
| 1057 |
+
ATOM 1056 C ASP A 132 19.288 16.735 4.482 1.00 0.00 C
|
| 1058 |
+
ATOM 1057 CB ASP A 132 20.346 18.273 6.152 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 O ASP A 132 18.314 17.054 3.796 1.00 0.00 O
|
| 1060 |
+
ATOM 1059 CG ASP A 132 19.871 19.574 5.528 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 OD1 ASP A 132 18.886 20.163 6.021 1.00 0.00 O
|
| 1062 |
+
ATOM 1061 OD2 ASP A 132 20.488 20.012 4.532 1.00 0.00 O
|
| 1063 |
+
ATOM 1062 N ARG A 133 20.314 16.027 4.061 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CA ARG A 133 20.330 15.681 2.643 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 C ARG A 133 21.245 14.489 2.380 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 CB ARG A 133 20.775 16.878 1.802 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 O ARG A 133 22.250 14.308 3.071 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 CG ARG A 133 20.595 16.680 0.305 1.00 0.00 C
|
| 1069 |
+
ATOM 1068 CD ARG A 133 20.838 17.970 -0.468 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 NE ARG A 133 20.676 17.774 -1.906 1.00 0.00 N
|
| 1071 |
+
ATOM 1070 NH1 ARG A 133 20.391 20.016 -2.387 1.00 0.00 N
|
| 1072 |
+
ATOM 1071 NH2 ARG A 133 20.336 18.461 -4.071 1.00 0.00 N
|
| 1073 |
+
ATOM 1072 CZ ARG A 133 20.468 18.752 -2.785 1.00 0.00 C
|
| 1074 |
+
ATOM 1073 N ILE A 134 20.863 13.698 1.410 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA ILE A 134 21.696 12.648 0.835 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C ILE A 134 22.274 13.118 -0.498 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB ILE A 134 20.901 11.337 0.642 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O ILE A 134 21.546 13.638 -1.348 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG1 ILE A 134 20.173 10.959 1.937 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CG2 ILE A 134 21.826 10.206 0.184 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 CD1 ILE A 134 21.102 10.663 3.107 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 N ILE A 135 23.639 12.933 -0.630 1.00 0.00 N
|
| 1083 |
+
ATOM 1082 CA ILE A 135 24.272 13.503 -1.815 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 C ILE A 135 25.152 12.451 -2.485 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 CB ILE A 135 25.106 14.755 -1.463 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 O ILE A 135 25.654 11.538 -1.824 1.00 0.00 O
|
| 1087 |
+
ATOM 1086 CG1 ILE A 135 26.137 14.422 -0.380 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 CG2 ILE A 135 24.195 15.903 -1.018 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 CD1 ILE A 135 27.076 15.573 -0.043 1.00 0.00 C
|
| 1090 |
+
ATOM 1089 OXT ILE A 135 24.937 13.036 -3.525 1.00 0.00 O
|
| 1091 |
+
TER 1090 ILE A 135
|
| 1092 |
+
CONECT 207 675
|
| 1093 |
+
CONECT 324 770
|
| 1094 |
+
CONECT 465 891
|
| 1095 |
+
CONECT 513 584
|
| 1096 |
+
CONECT 584 513
|
| 1097 |
+
CONECT 675 207
|
| 1098 |
+
CONECT 770 324
|
| 1099 |
+
CONECT 891 465
|
| 1100 |
+
END
|
1hi4/1hi4_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jn2/1jn2_ligand.mol2
ADDED
|
@@ -0,0 +1,126 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1jn2_ligand
|
| 7 |
+
54 56 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C2 26.7480 27.5660 27.2040 C.3 1 SFP 0.0013
|
| 14 |
+
2 C2A 25.9960 27.5080 28.3980 C.2 1 SFP 0.0429
|
| 15 |
+
3 N2B 26.8860 27.4290 29.4890 N.pl3 1 SFP -0.3195
|
| 16 |
+
4 CA 24.6030 27.4930 28.4970 C.2 1 SFP 0.0033
|
| 17 |
+
5 C4C 23.8700 27.4580 29.6670 C.2 1 SFP 0.0168
|
| 18 |
+
6 C3 22.4860 27.4170 29.7550 C.2 1 SFP -0.1047
|
| 19 |
+
7 C4 22.1440 27.4230 31.0570 C.2 1 SFP -0.1047
|
| 20 |
+
8 C4A 23.3260 27.4580 31.8240 C.2 1 SFP 0.0168
|
| 21 |
+
9 N4B 24.3970 27.4700 30.9590 N.pl3 1 SFP -0.3047
|
| 22 |
+
10 CB 23.4050 27.4760 33.2090 C.2 1 SFP 0.0033
|
| 23 |
+
11 C6C 24.6030 27.4460 33.9590 C.2 1 SFP 0.0429
|
| 24 |
+
12 C5 24.7010 27.4550 35.3610 C.3 1 SFP 0.0013
|
| 25 |
+
13 N6B 25.9070 27.3550 33.4250 N.pl3 1 SFP -0.3195
|
| 26 |
+
14 C15 21.0460 28.4630 33.6140 C.ar 1 SFP -0.0690
|
| 27 |
+
15 C16 19.8510 28.4480 34.2740 C.ar 1 SFP -0.0516
|
| 28 |
+
16 C17 19.6210 27.5040 35.2930 C.ar 1 SFP 0.0402
|
| 29 |
+
17 C18 20.5910 26.5480 35.6600 C.ar 1 SFP -0.0516
|
| 30 |
+
18 C19 21.8030 26.5300 35.0020 C.ar 1 SFP -0.0690
|
| 31 |
+
19 C20 22.0530 27.4960 33.9640 C.ar 1 SFP -0.0497
|
| 32 |
+
20 C27 23.9640 26.3540 26.3180 C.ar 1 SFP -0.0690
|
| 33 |
+
21 C28 23.7750 27.4790 27.1880 C.ar 1 SFP -0.0497
|
| 34 |
+
22 C29 22.8410 28.5110 26.8480 C.ar 1 SFP -0.0690
|
| 35 |
+
23 C30 22.1130 28.3970 25.6420 C.ar 1 SFP -0.0516
|
| 36 |
+
24 C31 22.3190 27.2950 24.8070 C.ar 1 SFP 0.0402
|
| 37 |
+
25 C32 23.2370 26.2690 25.1250 C.ar 1 SFP -0.0516
|
| 38 |
+
26 S2 18.0950 27.4980 36.1410 S.o2 1 SFP -0.1680
|
| 39 |
+
27 O5 17.2430 28.5390 35.6510 O.co2 1 SFP -0.4811
|
| 40 |
+
28 O6 18.4080 27.6960 37.5150 O.co2 1 SFP -0.4811
|
| 41 |
+
29 O7 17.4300 26.1250 35.9280 O.co2 1 SFP -0.4811
|
| 42 |
+
30 S4 21.4420 27.1510 23.3080 S.o2 1 SFP -0.1680
|
| 43 |
+
31 O11 22.3500 27.4330 22.2650 O.co2 1 SFP -0.4811
|
| 44 |
+
32 O12 20.3390 28.0710 23.2660 O.co2 1 SFP -0.4811
|
| 45 |
+
33 O13 20.9530 25.7200 23.2290 O.co2 1 SFP -0.4811
|
| 46 |
+
34 H1 26.0655 27.6280 26.3435 H 1 SFP 0.0490
|
| 47 |
+
35 H2 27.3673 26.6611 27.1163 H 1 SFP 0.0490
|
| 48 |
+
36 H3 27.3968 28.4541 27.2221 H 1 SFP 0.0490
|
| 49 |
+
37 H4 26.5193 27.3784 30.4502 H 1 SFP 0.1880
|
| 50 |
+
38 H5 27.9028 27.4219 29.3247 H 1 SFP 0.1880
|
| 51 |
+
39 H6 21.7944 27.3854 28.9144 H 1 SFP 0.0160
|
| 52 |
+
40 H7 21.1286 27.4041 31.4501 H 1 SFP 0.0160
|
| 53 |
+
41 H8 25.3944 27.4849 31.2159 H 1 SFP 0.2189
|
| 54 |
+
42 H9 25.7607 27.4253 35.6547 H 1 SFP 0.0490
|
| 55 |
+
43 H10 24.1823 26.5757 35.7705 H 1 SFP 0.0490
|
| 56 |
+
44 H11 24.2369 28.3711 35.7552 H 1 SFP 0.0490
|
| 57 |
+
45 H12 26.0454 27.3348 32.4045 H 1 SFP 0.1880
|
| 58 |
+
46 H13 26.7198 27.3089 34.0559 H 1 SFP 0.1880
|
| 59 |
+
47 H14 21.2341 29.1941 32.8361 H 1 SFP 0.0523
|
| 60 |
+
48 H15 19.0791 29.1630 34.0135 H 1 SFP 0.0605
|
| 61 |
+
49 H16 20.3861 25.8352 36.4506 H 1 SFP 0.0605
|
| 62 |
+
50 H17 22.5582 25.7975 35.2631 H 1 SFP 0.0523
|
| 63 |
+
51 H18 24.6671 25.5729 26.5836 H 1 SFP 0.0523
|
| 64 |
+
52 H19 22.6956 29.3625 27.5029 H 1 SFP 0.0523
|
| 65 |
+
53 H20 21.3967 29.1621 25.3652 H 1 SFP 0.0605
|
| 66 |
+
54 H21 23.3762 25.4284 24.4549 H 1 SFP 0.0605
|
| 67 |
+
@<TRIPOS>BOND
|
| 68 |
+
1 2 1 1
|
| 69 |
+
2 2 3 1
|
| 70 |
+
3 4 2 2
|
| 71 |
+
4 5 4 1
|
| 72 |
+
5 4 21 1
|
| 73 |
+
6 5 6 2
|
| 74 |
+
7 9 5 1
|
| 75 |
+
8 7 6 1
|
| 76 |
+
9 8 7 2
|
| 77 |
+
10 8 9 1
|
| 78 |
+
11 10 8 1
|
| 79 |
+
12 10 11 2
|
| 80 |
+
13 19 10 1
|
| 81 |
+
14 11 12 1
|
| 82 |
+
15 11 13 1
|
| 83 |
+
16 14 15 ar
|
| 84 |
+
17 19 14 ar
|
| 85 |
+
18 15 16 ar
|
| 86 |
+
19 16 17 ar
|
| 87 |
+
20 16 26 1
|
| 88 |
+
21 17 18 ar
|
| 89 |
+
22 18 19 ar
|
| 90 |
+
23 21 22 ar
|
| 91 |
+
24 22 23 ar
|
| 92 |
+
25 23 24 ar
|
| 93 |
+
26 24 25 ar
|
| 94 |
+
27 24 30 1
|
| 95 |
+
28 26 27 ar
|
| 96 |
+
29 26 28 ar
|
| 97 |
+
30 26 29 ar
|
| 98 |
+
31 30 31 ar
|
| 99 |
+
32 30 32 ar
|
| 100 |
+
33 30 33 ar
|
| 101 |
+
34 25 20 ar
|
| 102 |
+
35 21 20 ar
|
| 103 |
+
36 1 34 1
|
| 104 |
+
37 1 35 1
|
| 105 |
+
38 1 36 1
|
| 106 |
+
39 3 37 1
|
| 107 |
+
40 3 38 1
|
| 108 |
+
41 6 39 1
|
| 109 |
+
42 7 40 1
|
| 110 |
+
43 9 41 1
|
| 111 |
+
44 12 42 1
|
| 112 |
+
45 12 43 1
|
| 113 |
+
46 12 44 1
|
| 114 |
+
47 13 45 1
|
| 115 |
+
48 13 46 1
|
| 116 |
+
49 14 47 1
|
| 117 |
+
50 15 48 1
|
| 118 |
+
51 17 49 1
|
| 119 |
+
52 18 50 1
|
| 120 |
+
53 20 51 1
|
| 121 |
+
54 22 52 1
|
| 122 |
+
55 23 53 1
|
| 123 |
+
56 25 54 1
|
| 124 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 125 |
+
1 SFP 1
|
| 126 |
+
|
1jn2/1jn2_ligand.sdf
ADDED
|
@@ -0,0 +1,118 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1jn2_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
55 57 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
26.7480 27.5660 27.2040 C 0 0 0 0 0
|
| 6 |
+
25.9960 27.5080 28.3980 C 0 0 0 0 0
|
| 7 |
+
26.8860 27.4290 29.4890 N 0 0 0 0 0
|
| 8 |
+
24.6030 27.4930 28.4970 C 0 0 0 0 0
|
| 9 |
+
23.8700 27.4580 29.6670 C 0 0 0 0 0
|
| 10 |
+
22.4860 27.4170 29.7550 C 0 0 0 0 0
|
| 11 |
+
22.1440 27.4230 31.0570 C 0 0 0 0 0
|
| 12 |
+
23.3260 27.4580 31.8240 C 0 0 0 0 0
|
| 13 |
+
24.3970 27.4700 30.9590 N 0 0 0 0 0
|
| 14 |
+
23.4050 27.4760 33.2090 C 0 0 0 0 0
|
| 15 |
+
24.6030 27.4460 33.9590 C 0 0 0 0 0
|
| 16 |
+
24.7010 27.4550 35.3610 C 0 0 0 0 0
|
| 17 |
+
25.9070 27.3550 33.4250 N 0 0 0 0 0
|
| 18 |
+
21.0460 28.4630 33.6140 C 0 0 0 0 0
|
| 19 |
+
19.8510 28.4480 34.2740 C 0 0 0 0 0
|
| 20 |
+
19.6210 27.5040 35.2930 C 0 0 0 0 0
|
| 21 |
+
20.5910 26.5480 35.6600 C 0 0 0 0 0
|
| 22 |
+
21.8030 26.5300 35.0020 C 0 0 0 0 0
|
| 23 |
+
22.0530 27.4960 33.9640 C 0 0 0 0 0
|
| 24 |
+
23.9640 26.3540 26.3180 C 0 0 0 0 0
|
| 25 |
+
23.7750 27.4790 27.1880 C 0 0 0 0 0
|
| 26 |
+
22.8410 28.5110 26.8480 C 0 0 0 0 0
|
| 27 |
+
22.1130 28.3970 25.6420 C 0 0 0 0 0
|
| 28 |
+
22.3190 27.2950 24.8070 C 0 0 0 0 0
|
| 29 |
+
23.2370 26.2690 25.1250 C 0 0 0 0 0
|
| 30 |
+
18.0950 27.4980 36.1410 S 0 0 0 0 0
|
| 31 |
+
17.2430 28.5390 35.6510 O 0 0 0 0 0
|
| 32 |
+
18.4080 27.6960 37.5150 O 0 0 0 0 0
|
| 33 |
+
17.4300 26.1250 35.9280 O 0 0 0 0 0
|
| 34 |
+
21.4420 27.1510 23.3080 S 0 0 0 0 0
|
| 35 |
+
22.3500 27.4330 22.2650 O 0 0 0 0 0
|
| 36 |
+
20.3390 28.0710 23.2660 O 0 0 0 0 0
|
| 37 |
+
20.9530 25.7200 23.2290 O 0 0 0 0 0
|
| 38 |
+
26.5125 26.7000 26.5854 H 0 0 0 0 0
|
| 39 |
+
26.4989 28.4790 26.6632 H 0 0 0 0 0
|
| 40 |
+
27.8110 27.5636 27.4451 H 0 0 0 0 0
|
| 41 |
+
26.5227 27.3541 30.4392 H 0 0 0 0 0
|
| 42 |
+
27.8931 27.4467 29.3280 H 0 0 0 0 0
|
| 43 |
+
21.7938 27.3853 28.9136 H 0 0 0 0 0
|
| 44 |
+
21.1277 27.4040 31.4505 H 0 0 0 0 0
|
| 45 |
+
24.2407 28.3631 35.7503 H 0 0 0 0 0
|
| 46 |
+
24.1866 26.5833 35.7655 H 0 0 0 0 0
|
| 47 |
+
25.7514 27.4256 35.6507 H 0 0 0 0 0
|
| 48 |
+
26.0422 27.3043 32.4153 H 0 0 0 0 0
|
| 49 |
+
26.7137 27.3399 34.0490 H 0 0 0 0 0
|
| 50 |
+
21.2351 29.1981 32.8317 H 0 0 0 0 0
|
| 51 |
+
19.0748 29.1670 34.0120 H 0 0 0 0 0
|
| 52 |
+
20.3850 25.8313 36.4550 H 0 0 0 0 0
|
| 53 |
+
22.5624 25.7934 35.2646 H 0 0 0 0 0
|
| 54 |
+
24.6710 25.5685 26.5850 H 0 0 0 0 0
|
| 55 |
+
22.6948 29.3672 27.5065 H 0 0 0 0 0
|
| 56 |
+
21.3928 29.1664 25.3637 H 0 0 0 0 0
|
| 57 |
+
23.3769 25.4238 24.4511 H 0 0 0 0 0
|
| 58 |
+
18.0094 25.4352 36.2598 H 0 0 0 0 0
|
| 59 |
+
20.3382 25.5530 23.9472 H 0 0 0 0 0
|
| 60 |
+
2 1 1 0 0 0
|
| 61 |
+
2 3 1 0 0 0
|
| 62 |
+
4 2 2 0 0 0
|
| 63 |
+
5 4 1 0 0 0
|
| 64 |
+
4 21 1 0 0 0
|
| 65 |
+
5 6 4 0 0 0
|
| 66 |
+
9 5 4 0 0 0
|
| 67 |
+
7 6 4 0 0 0
|
| 68 |
+
8 7 4 0 0 0
|
| 69 |
+
8 9 4 0 0 0
|
| 70 |
+
10 8 1 0 0 0
|
| 71 |
+
10 11 2 0 0 0
|
| 72 |
+
19 10 1 0 0 0
|
| 73 |
+
11 12 1 0 0 0
|
| 74 |
+
11 13 1 0 0 0
|
| 75 |
+
14 15 4 0 0 0
|
| 76 |
+
19 14 4 0 0 0
|
| 77 |
+
15 16 4 0 0 0
|
| 78 |
+
16 17 4 0 0 0
|
| 79 |
+
16 26 1 0 0 0
|
| 80 |
+
17 18 4 0 0 0
|
| 81 |
+
18 19 4 0 0 0
|
| 82 |
+
21 22 4 0 0 0
|
| 83 |
+
22 23 4 0 0 0
|
| 84 |
+
23 24 4 0 0 0
|
| 85 |
+
24 25 4 0 0 0
|
| 86 |
+
24 30 1 0 0 0
|
| 87 |
+
26 27 2 0 0 0
|
| 88 |
+
26 28 2 0 0 0
|
| 89 |
+
26 29 1 0 0 0
|
| 90 |
+
30 31 2 0 0 0
|
| 91 |
+
30 32 2 0 0 0
|
| 92 |
+
30 33 1 0 0 0
|
| 93 |
+
25 20 4 0 0 0
|
| 94 |
+
21 20 4 0 0 0
|
| 95 |
+
1 34 1 0 0 0
|
| 96 |
+
1 35 1 0 0 0
|
| 97 |
+
1 36 1 0 0 0
|
| 98 |
+
3 37 1 0 0 0
|
| 99 |
+
3 38 1 0 0 0
|
| 100 |
+
6 39 1 0 0 0
|
| 101 |
+
7 40 1 0 0 0
|
| 102 |
+
12 41 1 0 0 0
|
| 103 |
+
12 42 1 0 0 0
|
| 104 |
+
12 43 1 0 0 0
|
| 105 |
+
13 44 1 0 0 0
|
| 106 |
+
13 45 1 0 0 0
|
| 107 |
+
14 46 1 0 0 0
|
| 108 |
+
15 47 1 0 0 0
|
| 109 |
+
17 48 1 0 0 0
|
| 110 |
+
18 49 1 0 0 0
|
| 111 |
+
20 50 1 0 0 0
|
| 112 |
+
22 51 1 0 0 0
|
| 113 |
+
23 52 1 0 0 0
|
| 114 |
+
25 53 1 0 0 0
|
| 115 |
+
29 54 1 0 0 0
|
| 116 |
+
33 55 1 0 0 0
|
| 117 |
+
M END
|
| 118 |
+
$$$$
|
1jn2/1jn2_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jn2/1jn2_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1m48/1m48_ligand.mol2
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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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
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|
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|
|
|
|
|
|
|
|
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|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1m48_ligand
|
| 7 |
+
64 66 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N33 2.5640 20.9650 0.1020 N.pl3 1 FRG -0.2848
|
| 14 |
+
2 C31 2.6030 20.1150 -0.9240 C.cat 1 FRG 0.2903
|
| 15 |
+
3 N32 3.6640 19.3090 -1.0060 N.pl3 1 FRG -0.2848
|
| 16 |
+
4 N29 1.4640 20.0100 -1.8160 N.pl3 1 FRG -0.2593
|
| 17 |
+
5 C30 1.5440 18.8910 -2.7960 C.3 1 FRG 0.0697
|
| 18 |
+
6 C28 0.7770 21.2590 -2.2630 C.3 1 FRG 0.0649
|
| 19 |
+
7 C27 0.7920 21.5550 -3.7680 C.3 1 FRG -0.0191
|
| 20 |
+
8 C26 0.7650 20.3340 -4.6850 C.3 1 FRG -0.0418
|
| 21 |
+
9 C24 1.7800 19.2790 -4.2560 C.3 1 FRG 0.0091
|
| 22 |
+
10 C23 1.7010 18.0400 -5.1720 C.3 1 FRG 0.0434
|
| 23 |
+
11 C22 1.8640 18.4240 -6.6300 C.2 1 FRG 0.1788
|
| 24 |
+
12 O25 2.9290 18.8790 -7.0090 O.2 1 FRG -0.3969
|
| 25 |
+
13 N21 0.8130 18.2520 -7.4550 N.am 1 FRG -0.2625
|
| 26 |
+
14 C16 0.9170 18.4640 -8.9030 C.3 1 FRG 0.1518
|
| 27 |
+
15 C17 0.7970 19.9100 -9.3270 C.2 1 FRG 0.2614
|
| 28 |
+
16 O19 1.4720 20.3790 -10.2350 O.2 1 FRG -0.3676
|
| 29 |
+
17 O18 -0.1090 20.8010 -8.6190 O.3 1 FRG -0.2783
|
| 30 |
+
18 C20 -0.4400 22.0880 -9.1400 C.3 1 FRG 0.0658
|
| 31 |
+
19 C15 -0.0450 17.5560 -9.6420 C.3 1 FRG 0.0233
|
| 32 |
+
20 C12 -0.0430 16.0920 -9.4220 C.ar 1 FRG -0.0374
|
| 33 |
+
21 C13 -1.0430 15.4670 -8.6800 C.ar 1 FRG -0.0581
|
| 34 |
+
22 C14 -1.0440 14.0910 -8.5070 C.ar 1 FRG -0.0523
|
| 35 |
+
23 C11 0.9720 15.3360 -9.9940 C.ar 1 FRG -0.0581
|
| 36 |
+
24 C10 0.9930 13.9710 -9.8210 C.ar 1 FRG -0.0523
|
| 37 |
+
25 C9 -0.0100 13.3710 -9.0720 C.ar 1 FRG 0.0190
|
| 38 |
+
26 C8 0.0450 11.9300 -8.9320 C.1 1 FRG -0.0663
|
| 39 |
+
27 C7 0.1140 10.6380 -8.8620 C.1 1 FRG -0.0645
|
| 40 |
+
28 C4 0.1600 9.1950 -8.8240 C.ar 1 FRG 0.0236
|
| 41 |
+
29 C5 -0.6990 8.5090 -9.6690 C.ar 1 FRG -0.0469
|
| 42 |
+
30 C6 -0.6930 7.1280 -9.6580 C.ar 1 FRG -0.0610
|
| 43 |
+
31 C3 1.0160 8.5670 -7.9560 C.ar 1 FRG -0.0469
|
| 44 |
+
32 C2 1.0230 7.1890 -7.9480 C.ar 1 FRG -0.0610
|
| 45 |
+
33 C1 0.1680 6.4790 -8.7830 C.ar 1 FRG -0.0620
|
| 46 |
+
34 H1 3.3708 21.0424 0.7376 H 1 FRG 0.2615
|
| 47 |
+
35 H2 1.7271 21.5444 0.2592 H 1 FRG 0.2615
|
| 48 |
+
36 H3 4.4492 19.4228 -0.3492 H 1 FRG 0.2615
|
| 49 |
+
37 H4 3.6974 18.5733 -1.7261 H 1 FRG 0.2615
|
| 50 |
+
38 H5 0.5960 18.3352 -2.7469 H 1 FRG 0.0694
|
| 51 |
+
39 H6 2.3706 18.2343 -2.4869 H 1 FRG 0.0694
|
| 52 |
+
40 H7 1.2596 22.1054 -1.7525 H 1 FRG 0.0690
|
| 53 |
+
41 H8 -0.2746 21.1917 -1.9475 H 1 FRG 0.0690
|
| 54 |
+
42 H9 -0.0894 22.1709 -3.9997 H 1 FRG 0.0299
|
| 55 |
+
43 H10 1.7062 22.1246 -3.9909 H 1 FRG 0.0299
|
| 56 |
+
44 H11 -0.2415 19.8911 -4.6581 H 1 FRG 0.0272
|
| 57 |
+
45 H12 0.9972 20.6546 -5.7113 H 1 FRG 0.0272
|
| 58 |
+
46 H13 2.7884 19.7096 -4.3434 H 1 FRG 0.0359
|
| 59 |
+
47 H14 0.7231 17.5551 -5.0360 H 1 FRG 0.0506
|
| 60 |
+
48 H15 2.5005 17.3373 -4.8946 H 1 FRG 0.0506
|
| 61 |
+
49 H16 -0.0654 17.9711 -7.0684 H 1 FRG 0.1885
|
| 62 |
+
50 H17 1.9310 18.1488 -9.1900 H 1 FRG 0.0840
|
| 63 |
+
51 H18 -1.1347 22.5939 -8.4534 H 1 FRG 0.0577
|
| 64 |
+
52 H19 -0.9163 21.9735 -10.1249 H 1 FRG 0.0577
|
| 65 |
+
53 H20 0.4758 22.6885 -9.2432 H 1 FRG 0.0577
|
| 66 |
+
54 H21 0.1434 17.7099 -10.7148 H 1 FRG 0.0478
|
| 67 |
+
55 H22 -1.0575 17.9068 -9.3935 H 1 FRG 0.0478
|
| 68 |
+
56 H23 -1.8298 16.0635 -8.2325 H 1 FRG 0.0561
|
| 69 |
+
57 H24 -1.8300 13.5973 -7.9471 H 1 FRG 0.0615
|
| 70 |
+
58 H25 1.7471 15.8209 -10.5763 H 1 FRG 0.0561
|
| 71 |
+
59 H26 1.7815 13.3728 -10.2633 H 1 FRG 0.0615
|
| 72 |
+
60 H27 -1.3668 9.0498 -10.3298 H 1 FRG 0.0626
|
| 73 |
+
61 H28 -1.3444 6.5646 -10.3162 H 1 FRG 0.0617
|
| 74 |
+
62 H29 1.6647 9.1349 -7.2989 H 1 FRG 0.0626
|
| 75 |
+
63 H30 1.6980 6.6565 -7.2878 H 1 FRG 0.0617
|
| 76 |
+
64 H31 0.1735 5.3955 -8.7504 H 1 FRG 0.0615
|
| 77 |
+
@<TRIPOS>BOND
|
| 78 |
+
1 1 2 ar
|
| 79 |
+
2 2 4 ar
|
| 80 |
+
3 2 3 ar
|
| 81 |
+
4 4 6 1
|
| 82 |
+
5 4 5 1
|
| 83 |
+
6 5 9 1
|
| 84 |
+
7 9 10 1
|
| 85 |
+
8 9 8 1
|
| 86 |
+
9 8 7 1
|
| 87 |
+
10 7 6 1
|
| 88 |
+
11 10 11 1
|
| 89 |
+
12 11 13 am
|
| 90 |
+
13 11 12 2
|
| 91 |
+
14 13 14 1
|
| 92 |
+
15 14 19 1
|
| 93 |
+
16 14 15 1
|
| 94 |
+
17 15 17 1
|
| 95 |
+
18 15 16 2
|
| 96 |
+
19 17 18 1
|
| 97 |
+
20 19 20 1
|
| 98 |
+
21 20 23 ar
|
| 99 |
+
22 20 21 ar
|
| 100 |
+
23 21 22 ar
|
| 101 |
+
24 22 25 ar
|
| 102 |
+
25 25 26 1
|
| 103 |
+
26 25 24 ar
|
| 104 |
+
27 24 23 ar
|
| 105 |
+
28 26 27 3
|
| 106 |
+
29 27 28 1
|
| 107 |
+
30 28 31 ar
|
| 108 |
+
31 28 29 ar
|
| 109 |
+
32 29 30 ar
|
| 110 |
+
33 30 33 ar
|
| 111 |
+
34 33 32 ar
|
| 112 |
+
35 32 31 ar
|
| 113 |
+
36 1 34 1
|
| 114 |
+
37 1 35 1
|
| 115 |
+
38 3 36 1
|
| 116 |
+
39 3 37 1
|
| 117 |
+
40 5 38 1
|
| 118 |
+
41 5 39 1
|
| 119 |
+
42 6 40 1
|
| 120 |
+
43 6 41 1
|
| 121 |
+
44 7 42 1
|
| 122 |
+
45 7 43 1
|
| 123 |
+
46 8 44 1
|
| 124 |
+
47 8 45 1
|
| 125 |
+
48 9 46 1
|
| 126 |
+
49 10 47 1
|
| 127 |
+
50 10 48 1
|
| 128 |
+
51 13 49 1
|
| 129 |
+
52 14 50 1
|
| 130 |
+
53 18 51 1
|
| 131 |
+
54 18 52 1
|
| 132 |
+
55 18 53 1
|
| 133 |
+
56 19 54 1
|
| 134 |
+
57 19 55 1
|
| 135 |
+
58 21 56 1
|
| 136 |
+
59 22 57 1
|
| 137 |
+
60 23 58 1
|
| 138 |
+
61 24 59 1
|
| 139 |
+
62 29 60 1
|
| 140 |
+
63 30 61 1
|
| 141 |
+
64 31 62 1
|
| 142 |
+
65 32 63 1
|
| 143 |
+
66 33 64 1
|
| 144 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 145 |
+
1 FRG 1
|
| 146 |
+
|
1m48/1m48_ligand.sdf
ADDED
|
@@ -0,0 +1,134 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1m48_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
63 65 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.5640 20.9650 0.1020 N 0 0 0 0 0
|
| 6 |
+
2.6030 20.1150 -0.9240 C 0 0 0 0 0
|
| 7 |
+
3.6640 19.3090 -1.0060 N 0 0 0 0 0
|
| 8 |
+
1.4640 20.0100 -1.8160 N 0 0 0 0 0
|
| 9 |
+
1.5440 18.8910 -2.7960 C 0 0 0 0 0
|
| 10 |
+
0.7770 21.2590 -2.2630 C 0 0 0 0 0
|
| 11 |
+
0.7920 21.5550 -3.7680 C 0 0 0 0 0
|
| 12 |
+
0.7650 20.3340 -4.6850 C 0 0 0 0 0
|
| 13 |
+
1.7800 19.2790 -4.2560 C 0 0 0 0 0
|
| 14 |
+
1.7010 18.0400 -5.1720 C 0 0 0 0 0
|
| 15 |
+
1.8640 18.4240 -6.6300 C 0 0 0 0 0
|
| 16 |
+
2.9290 18.8790 -7.0090 O 0 0 0 0 0
|
| 17 |
+
0.8130 18.2520 -7.4550 N 0 0 0 0 0
|
| 18 |
+
0.9170 18.4640 -8.9030 C 0 0 0 0 0
|
| 19 |
+
0.7970 19.9100 -9.3270 C 0 0 0 0 0
|
| 20 |
+
1.4720 20.3790 -10.2350 O 0 0 0 0 0
|
| 21 |
+
-0.1090 20.8010 -8.6190 O 0 0 0 0 0
|
| 22 |
+
-0.4400 22.0880 -9.1400 C 0 0 0 0 0
|
| 23 |
+
-0.0450 17.5560 -9.6420 C 0 0 0 0 0
|
| 24 |
+
-0.0430 16.0920 -9.4220 C 0 0 0 0 0
|
| 25 |
+
-1.0430 15.4670 -8.6800 C 0 0 0 0 0
|
| 26 |
+
-1.0440 14.0910 -8.5070 C 0 0 0 0 0
|
| 27 |
+
0.9720 15.3360 -9.9940 C 0 0 0 0 0
|
| 28 |
+
0.9930 13.9710 -9.8210 C 0 0 0 0 0
|
| 29 |
+
-0.0100 13.3710 -9.0720 C 0 0 0 0 0
|
| 30 |
+
0.0450 11.9300 -8.9320 C 0 0 0 0 0
|
| 31 |
+
0.1140 10.6380 -8.8620 C 0 0 0 0 0
|
| 32 |
+
0.1600 9.1950 -8.8240 C 0 0 0 0 0
|
| 33 |
+
-0.6990 8.5090 -9.6690 C 0 0 0 0 0
|
| 34 |
+
-0.6930 7.1280 -9.6580 C 0 0 0 0 0
|
| 35 |
+
1.0160 8.5670 -7.9560 C 0 0 0 0 0
|
| 36 |
+
1.0230 7.1890 -7.9480 C 0 0 0 0 0
|
| 37 |
+
0.1680 6.4790 -8.7830 C 0 0 0 0 0
|
| 38 |
+
3.3245 20.9794 0.7816 H 0 0 0 0 0
|
| 39 |
+
4.3996 19.3609 -0.3013 H 0 0 0 0 0
|
| 40 |
+
3.7391 18.6412 -1.7734 H 0 0 0 0 0
|
| 41 |
+
0.5736 18.3953 -2.7683 H 0 0 0 0 0
|
| 42 |
+
2.4047 18.2913 -2.5000 H 0 0 0 0 0
|
| 43 |
+
1.3139 22.0816 -1.7906 H 0 0 0 0 0
|
| 44 |
+
-0.2718 21.1373 -1.9921 H 0 0 0 0 0
|
| 45 |
+
-0.1159 22.1197 -3.9800 H 0 0 0 0 0
|
| 46 |
+
1.7298 22.0721 -3.9710 H 0 0 0 0 0
|
| 47 |
+
-0.2299 19.8914 -4.6361 H 0 0 0 0 0
|
| 48 |
+
1.0154 20.6590 -5.6948 H 0 0 0 0 0
|
| 49 |
+
2.7816 19.6991 -4.3480 H 0 0 0 0 0
|
| 50 |
+
0.7245 17.5734 -5.0424 H 0 0 0 0 0
|
| 51 |
+
2.5045 17.3553 -4.9008 H 0 0 0 0 0
|
| 52 |
+
-0.0830 17.9655 -7.0607 H 0 0 0 0 0
|
| 53 |
+
1.9329 18.1886 -9.1861 H 0 0 0 0 0
|
| 54 |
+
0.4683 22.6819 -9.2418 H 0 0 0 0 0
|
| 55 |
+
-0.9118 21.9732 -10.1159 H 0 0 0 0 0
|
| 56 |
+
-1.1283 22.5883 -8.4588 H 0 0 0 0 0
|
| 57 |
+
0.2434 17.6642 -10.6876 H 0 0 0 0 0
|
| 58 |
+
-1.0268 17.8725 -9.2900 H 0 0 0 0 0
|
| 59 |
+
-1.8341 16.0668 -8.2300 H 0 0 0 0 0
|
| 60 |
+
-1.8344 13.5946 -7.9440 H 0 0 0 0 0
|
| 61 |
+
1.7514 15.8236 -10.5796 H 0 0 0 0 0
|
| 62 |
+
1.7858 13.3695 -10.2657 H 0 0 0 0 0
|
| 63 |
+
-1.3705 9.0527 -10.3335 H 0 0 0 0 0
|
| 64 |
+
-1.3480 6.5614 -10.3199 H 0 0 0 0 0
|
| 65 |
+
1.6683 9.1380 -7.2953 H 0 0 0 0 0
|
| 66 |
+
1.7018 6.6535 -7.2842 H 0 0 0 0 0
|
| 67 |
+
0.1736 5.3895 -8.7502 H 0 0 0 0 0
|
| 68 |
+
1 2 2 0 0 0
|
| 69 |
+
2 4 1 0 0 0
|
| 70 |
+
2 3 1 0 0 0
|
| 71 |
+
4 6 1 0 0 0
|
| 72 |
+
4 5 1 0 0 0
|
| 73 |
+
5 9 1 0 0 0
|
| 74 |
+
9 10 1 0 0 0
|
| 75 |
+
9 8 1 0 0 0
|
| 76 |
+
8 7 1 0 0 0
|
| 77 |
+
7 6 1 0 0 0
|
| 78 |
+
10 11 1 0 0 0
|
| 79 |
+
11 13 1 0 0 0
|
| 80 |
+
11 12 2 0 0 0
|
| 81 |
+
13 14 1 0 0 0
|
| 82 |
+
14 19 1 0 0 0
|
| 83 |
+
14 15 1 0 0 0
|
| 84 |
+
15 17 1 0 0 0
|
| 85 |
+
15 16 2 0 0 0
|
| 86 |
+
17 18 1 0 0 0
|
| 87 |
+
19 20 1 0 0 0
|
| 88 |
+
20 23 4 0 0 0
|
| 89 |
+
20 21 4 0 0 0
|
| 90 |
+
21 22 4 0 0 0
|
| 91 |
+
22 25 4 0 0 0
|
| 92 |
+
25 26 1 0 0 0
|
| 93 |
+
25 24 4 0 0 0
|
| 94 |
+
24 23 4 0 0 0
|
| 95 |
+
26 27 3 0 0 0
|
| 96 |
+
27 28 1 0 0 0
|
| 97 |
+
28 31 4 0 0 0
|
| 98 |
+
28 29 4 0 0 0
|
| 99 |
+
29 30 4 0 0 0
|
| 100 |
+
30 33 4 0 0 0
|
| 101 |
+
33 32 4 0 0 0
|
| 102 |
+
32 31 4 0 0 0
|
| 103 |
+
1 34 1 0 0 0
|
| 104 |
+
3 35 1 0 0 0
|
| 105 |
+
3 36 1 0 0 0
|
| 106 |
+
5 37 1 0 0 0
|
| 107 |
+
5 38 1 0 0 0
|
| 108 |
+
6 39 1 0 0 0
|
| 109 |
+
6 40 1 0 0 0
|
| 110 |
+
7 41 1 0 0 0
|
| 111 |
+
7 42 1 0 0 0
|
| 112 |
+
8 43 1 0 0 0
|
| 113 |
+
8 44 1 0 0 0
|
| 114 |
+
9 45 1 0 0 0
|
| 115 |
+
10 46 1 0 0 0
|
| 116 |
+
10 47 1 0 0 0
|
| 117 |
+
13 48 1 0 0 0
|
| 118 |
+
14 49 1 0 0 0
|
| 119 |
+
18 50 1 0 0 0
|
| 120 |
+
18 51 1 0 0 0
|
| 121 |
+
18 52 1 0 0 0
|
| 122 |
+
19 53 1 0 0 0
|
| 123 |
+
19 54 1 0 0 0
|
| 124 |
+
21 55 1 0 0 0
|
| 125 |
+
22 56 1 0 0 0
|
| 126 |
+
23 57 1 0 0 0
|
| 127 |
+
24 58 1 0 0 0
|
| 128 |
+
29 59 1 0 0 0
|
| 129 |
+
30 60 1 0 0 0
|
| 130 |
+
31 61 1 0 0 0
|
| 131 |
+
32 62 1 0 0 0
|
| 132 |
+
33 63 1 0 0 0
|
| 133 |
+
M END
|
| 134 |
+
$$$$
|
1m48/1m48_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1006 @@
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N SER A 1 -26.388 7.129 -8.373 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA SER A 1 -26.571 8.429 -7.737 1.00 0.00 C
|
| 4 |
+
ATOM 3 C SER A 1 -25.363 9.331 -7.965 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB SER A 1 -26.818 8.263 -6.237 1.00 0.00 C
|
| 6 |
+
ATOM 5 O SER A 1 -24.265 8.848 -8.250 1.00 0.00 O
|
| 7 |
+
ATOM 6 OG SER A 1 -25.608 8.398 -5.511 1.00 0.00 O
|
| 8 |
+
ATOM 7 N SER A 2 -25.495 10.616 -8.318 1.00 0.00 N
|
| 9 |
+
ATOM 8 CA SER A 2 -24.419 11.554 -8.621 1.00 0.00 C
|
| 10 |
+
ATOM 9 C SER A 2 -23.245 11.377 -7.663 1.00 0.00 C
|
| 11 |
+
ATOM 10 CB SER A 2 -24.929 12.995 -8.554 1.00 0.00 C
|
| 12 |
+
ATOM 11 O SER A 2 -22.085 11.465 -8.071 1.00 0.00 O
|
| 13 |
+
ATOM 12 OG SER A 2 -25.223 13.362 -7.217 1.00 0.00 O
|
| 14 |
+
ATOM 13 N SER A 3 -23.605 11.046 -6.475 1.00 0.00 N
|
| 15 |
+
ATOM 14 CA SER A 3 -22.547 10.885 -5.484 1.00 0.00 C
|
| 16 |
+
ATOM 15 C SER A 3 -21.707 9.645 -5.769 1.00 0.00 C
|
| 17 |
+
ATOM 16 CB SER A 3 -23.137 10.799 -4.076 1.00 0.00 C
|
| 18 |
+
ATOM 17 O SER A 3 -20.485 9.665 -5.609 1.00 0.00 O
|
| 19 |
+
ATOM 18 OG SER A 3 -22.115 10.621 -3.111 1.00 0.00 O
|
| 20 |
+
ATOM 19 N THR A 4 -22.357 8.530 -6.161 1.00 0.00 N
|
| 21 |
+
ATOM 20 CA THR A 4 -21.644 7.297 -6.479 1.00 0.00 C
|
| 22 |
+
ATOM 21 C THR A 4 -20.703 7.509 -7.662 1.00 0.00 C
|
| 23 |
+
ATOM 22 CB THR A 4 -22.623 6.152 -6.796 1.00 0.00 C
|
| 24 |
+
ATOM 23 O THR A 4 -19.568 7.026 -7.653 1.00 0.00 O
|
| 25 |
+
ATOM 24 CG2 THR A 4 -21.878 4.839 -7.017 1.00 0.00 C
|
| 26 |
+
ATOM 25 OG1 THR A 4 -23.534 5.994 -5.701 1.00 0.00 O
|
| 27 |
+
ATOM 26 N LYS A 5 -21.180 8.231 -8.591 1.00 0.00 N
|
| 28 |
+
ATOM 27 CA LYS A 5 -20.361 8.490 -9.772 1.00 0.00 C
|
| 29 |
+
ATOM 28 C LYS A 5 -19.133 9.325 -9.417 1.00 0.00 C
|
| 30 |
+
ATOM 29 CB LYS A 5 -21.181 9.196 -10.851 1.00 0.00 C
|
| 31 |
+
ATOM 30 O LYS A 5 -18.037 9.071 -9.918 1.00 0.00 O
|
| 32 |
+
ATOM 31 CG LYS A 5 -20.601 9.069 -12.252 1.00 0.00 C
|
| 33 |
+
ATOM 32 CD LYS A 5 -21.666 9.284 -13.320 1.00 0.00 C
|
| 34 |
+
ATOM 33 CE LYS A 5 -21.072 9.227 -14.722 1.00 0.00 C
|
| 35 |
+
ATOM 34 NZ LYS A 5 -22.123 9.371 -15.774 1.00 0.00 N
|
| 36 |
+
ATOM 35 N LYS A 6 -19.392 10.330 -8.600 1.00 0.00 N
|
| 37 |
+
ATOM 36 CA LYS A 6 -18.272 11.155 -8.157 1.00 0.00 C
|
| 38 |
+
ATOM 37 C LYS A 6 -17.230 10.320 -7.420 1.00 0.00 C
|
| 39 |
+
ATOM 38 CB LYS A 6 -18.765 12.290 -7.258 1.00 0.00 C
|
| 40 |
+
ATOM 39 O LYS A 6 -16.028 10.469 -7.652 1.00 0.00 O
|
| 41 |
+
ATOM 40 CG LYS A 6 -17.695 13.315 -6.912 1.00 0.00 C
|
| 42 |
+
ATOM 41 CD LYS A 6 -18.264 14.459 -6.084 1.00 0.00 C
|
| 43 |
+
ATOM 42 CE LYS A 6 -17.177 15.437 -5.658 1.00 0.00 C
|
| 44 |
+
ATOM 43 NZ LYS A 6 -17.726 16.547 -4.822 1.00 0.00 N
|
| 45 |
+
ATOM 44 N THR A 7 -17.669 9.469 -6.569 1.00 0.00 N
|
| 46 |
+
ATOM 45 CA THR A 7 -16.767 8.609 -5.809 1.00 0.00 C
|
| 47 |
+
ATOM 46 C THR A 7 -16.015 7.659 -6.737 1.00 0.00 C
|
| 48 |
+
ATOM 47 CB THR A 7 -17.533 7.798 -4.748 1.00 0.00 C
|
| 49 |
+
ATOM 48 O THR A 7 -14.812 7.447 -6.573 1.00 0.00 O
|
| 50 |
+
ATOM 49 CG2 THR A 7 -16.582 6.938 -3.921 1.00 0.00 C
|
| 51 |
+
ATOM 50 OG1 THR A 7 -18.228 8.697 -3.875 1.00 0.00 O
|
| 52 |
+
ATOM 51 N GLN A 8 -16.739 7.055 -7.646 1.00 0.00 N
|
| 53 |
+
ATOM 52 CA GLN A 8 -16.099 6.179 -8.623 1.00 0.00 C
|
| 54 |
+
ATOM 53 C GLN A 8 -14.981 6.905 -9.363 1.00 0.00 C
|
| 55 |
+
ATOM 54 CB GLN A 8 -17.128 5.644 -9.620 1.00 0.00 C
|
| 56 |
+
ATOM 55 O GLN A 8 -13.885 6.365 -9.527 1.00 0.00 O
|
| 57 |
+
ATOM 56 CG GLN A 8 -16.547 4.683 -10.648 1.00 0.00 C
|
| 58 |
+
ATOM 57 CD GLN A 8 -17.601 4.104 -11.573 1.00 0.00 C
|
| 59 |
+
ATOM 58 NE2 GLN A 8 -17.165 3.317 -12.550 1.00 0.00 N
|
| 60 |
+
ATOM 59 OE1 GLN A 8 -18.798 4.361 -11.409 1.00 0.00 O
|
| 61 |
+
ATOM 60 N LEU A 9 -15.247 8.154 -9.775 1.00 0.00 N
|
| 62 |
+
ATOM 61 CA LEU A 9 -14.263 8.922 -10.530 1.00 0.00 C
|
| 63 |
+
ATOM 62 C LEU A 9 -13.043 9.236 -9.672 1.00 0.00 C
|
| 64 |
+
ATOM 63 CB LEU A 9 -14.883 10.221 -11.054 1.00 0.00 C
|
| 65 |
+
ATOM 64 O LEU A 9 -11.907 9.146 -10.144 1.00 0.00 O
|
| 66 |
+
ATOM 65 CG LEU A 9 -15.667 10.119 -12.362 1.00 0.00 C
|
| 67 |
+
ATOM 66 CD1 LEU A 9 -16.634 11.290 -12.493 1.00 0.00 C
|
| 68 |
+
ATOM 67 CD2 LEU A 9 -14.716 10.068 -13.553 1.00 0.00 C
|
| 69 |
+
ATOM 68 N GLN A 10 -13.255 9.575 -8.418 1.00 0.00 N
|
| 70 |
+
ATOM 69 CA GLN A 10 -12.160 9.881 -7.503 1.00 0.00 C
|
| 71 |
+
ATOM 70 C GLN A 10 -11.269 8.661 -7.286 1.00 0.00 C
|
| 72 |
+
ATOM 71 CB GLN A 10 -12.702 10.381 -6.164 1.00 0.00 C
|
| 73 |
+
ATOM 72 O GLN A 10 -10.043 8.781 -7.248 1.00 0.00 O
|
| 74 |
+
ATOM 73 CG GLN A 10 -13.242 11.804 -6.211 1.00 0.00 C
|
| 75 |
+
ATOM 74 CD GLN A 10 -13.890 12.229 -4.908 1.00 0.00 C
|
| 76 |
+
ATOM 75 NE2 GLN A 10 -13.813 13.520 -4.600 1.00 0.00 N
|
| 77 |
+
ATOM 76 OE1 GLN A 10 -14.457 11.406 -4.182 1.00 0.00 O
|
| 78 |
+
ATOM 77 N LEU A 11 -11.886 7.478 -7.183 1.00 0.00 N
|
| 79 |
+
ATOM 78 CA LEU A 11 -11.136 6.245 -6.969 1.00 0.00 C
|
| 80 |
+
ATOM 79 C LEU A 11 -10.350 5.864 -8.219 1.00 0.00 C
|
| 81 |
+
ATOM 80 CB LEU A 11 -12.079 5.104 -6.578 1.00 0.00 C
|
| 82 |
+
ATOM 81 O LEU A 11 -9.222 5.373 -8.122 1.00 0.00 O
|
| 83 |
+
ATOM 82 CG LEU A 11 -12.591 5.112 -5.137 1.00 0.00 C
|
| 84 |
+
ATOM 83 CD1 LEU A 11 -13.731 4.112 -4.974 1.00 0.00 C
|
| 85 |
+
ATOM 84 CD2 LEU A 11 -11.458 4.799 -4.166 1.00 0.00 C
|
| 86 |
+
ATOM 85 N GLU A 12 -10.955 6.063 -9.395 1.00 0.00 N
|
| 87 |
+
ATOM 86 CA GLU A 12 -10.268 5.797 -10.655 1.00 0.00 C
|
| 88 |
+
ATOM 87 C GLU A 12 -9.031 6.680 -10.805 1.00 0.00 C
|
| 89 |
+
ATOM 88 CB GLU A 12 -11.213 6.011 -11.840 1.00 0.00 C
|
| 90 |
+
ATOM 89 O GLU A 12 -7.982 6.216 -11.258 1.00 0.00 O
|
| 91 |
+
ATOM 90 CG GLU A 12 -12.243 4.904 -12.012 1.00 0.00 C
|
| 92 |
+
ATOM 91 CD GLU A 12 -13.255 5.192 -13.109 1.00 0.00 C
|
| 93 |
+
ATOM 92 OE1 GLU A 12 -13.228 6.303 -13.684 1.00 0.00 O
|
| 94 |
+
ATOM 93 OE2 GLU A 12 -14.084 4.299 -13.394 1.00 0.00 O
|
| 95 |
+
ATOM 94 N HIS A 13 -9.196 7.967 -10.378 1.00 0.00 N
|
| 96 |
+
ATOM 95 CA HIS A 13 -8.056 8.875 -10.433 1.00 0.00 C
|
| 97 |
+
ATOM 96 C HIS A 13 -6.948 8.427 -9.486 1.00 0.00 C
|
| 98 |
+
ATOM 97 CB HIS A 13 -8.490 10.302 -10.094 1.00 0.00 C
|
| 99 |
+
ATOM 98 O HIS A 13 -5.767 8.460 -9.845 1.00 0.00 O
|
| 100 |
+
ATOM 99 CG HIS A 13 -9.115 11.027 -11.243 1.00 0.00 C
|
| 101 |
+
ATOM 100 CD2 HIS A 13 -9.313 10.655 -12.528 1.00 0.00 C
|
| 102 |
+
ATOM 101 ND1 HIS A 13 -9.621 12.304 -11.129 1.00 0.00 N
|
| 103 |
+
ATOM 102 CE1 HIS A 13 -10.106 12.685 -12.299 1.00 0.00 C
|
| 104 |
+
ATOM 103 NE2 HIS A 13 -9.930 11.703 -13.165 1.00 0.00 N
|
| 105 |
+
ATOM 104 N LEU A 14 -7.346 8.026 -8.300 1.00 0.00 N
|
| 106 |
+
ATOM 105 CA LEU A 14 -6.381 7.527 -7.326 1.00 0.00 C
|
| 107 |
+
ATOM 106 C LEU A 14 -5.668 6.287 -7.855 1.00 0.00 C
|
| 108 |
+
ATOM 107 CB LEU A 14 -7.073 7.206 -6.000 1.00 0.00 C
|
| 109 |
+
ATOM 108 O LEU A 14 -4.447 6.166 -7.731 1.00 0.00 O
|
| 110 |
+
ATOM 109 CG LEU A 14 -6.182 6.658 -4.884 1.00 0.00 C
|
| 111 |
+
ATOM 110 CD1 LEU A 14 -5.102 7.672 -4.523 1.00 0.00 C
|
| 112 |
+
ATOM 111 CD2 LEU A 14 -7.017 6.299 -3.660 1.00 0.00 C
|
| 113 |
+
ATOM 112 N LEU A 15 -6.429 5.340 -8.386 1.00 0.00 N
|
| 114 |
+
ATOM 113 CA LEU A 15 -5.880 4.116 -8.958 1.00 0.00 C
|
| 115 |
+
ATOM 114 C LEU A 15 -4.829 4.435 -10.016 1.00 0.00 C
|
| 116 |
+
ATOM 115 CB LEU A 15 -6.994 3.262 -9.569 1.00 0.00 C
|
| 117 |
+
ATOM 116 O LEU A 15 -3.761 3.818 -10.043 1.00 0.00 O
|
| 118 |
+
ATOM 117 CG LEU A 15 -6.569 1.917 -10.162 1.00 0.00 C
|
| 119 |
+
ATOM 118 CD1 LEU A 15 -5.979 1.023 -9.077 1.00 0.00 C
|
| 120 |
+
ATOM 119 CD2 LEU A 15 -7.752 1.234 -10.839 1.00 0.00 C
|
| 121 |
+
ATOM 120 N LEU A 16 -5.182 5.398 -10.905 1.00 0.00 N
|
| 122 |
+
ATOM 121 CA LEU A 16 -4.251 5.804 -11.953 1.00 0.00 C
|
| 123 |
+
ATOM 122 C LEU A 16 -2.966 6.365 -11.352 1.00 0.00 C
|
| 124 |
+
ATOM 123 CB LEU A 16 -4.897 6.845 -12.871 1.00 0.00 C
|
| 125 |
+
ATOM 124 O LEU A 16 -1.868 6.036 -11.806 1.00 0.00 O
|
| 126 |
+
ATOM 125 CG LEU A 16 -4.163 7.146 -14.178 1.00 0.00 C
|
| 127 |
+
ATOM 126 CD1 LEU A 16 -4.917 6.546 -15.360 1.00 0.00 C
|
| 128 |
+
ATOM 127 CD2 LEU A 16 -3.984 8.649 -14.357 1.00 0.00 C
|
| 129 |
+
ATOM 128 N ASP A 17 -3.093 7.200 -10.262 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA ASP A 17 -1.938 7.793 -9.595 1.00 0.00 C
|
| 131 |
+
ATOM 130 C ASP A 17 -1.041 6.715 -8.990 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB ASP A 17 -2.388 8.773 -8.511 1.00 0.00 C
|
| 133 |
+
ATOM 132 O ASP A 17 0.181 6.762 -9.136 1.00 0.00 O
|
| 134 |
+
ATOM 133 CG ASP A 17 -2.959 10.062 -9.077 1.00 0.00 C
|
| 135 |
+
ATOM 134 OD1 ASP A 17 -2.753 10.344 -10.278 1.00 0.00 O
|
| 136 |
+
ATOM 135 OD2 ASP A 17 -3.617 10.803 -8.315 1.00 0.00 O
|
| 137 |
+
ATOM 136 N LEU A 18 -1.664 5.733 -8.278 1.00 0.00 N
|
| 138 |
+
ATOM 137 CA LEU A 18 -0.929 4.641 -7.648 1.00 0.00 C
|
| 139 |
+
ATOM 138 C LEU A 18 -0.185 3.812 -8.691 1.00 0.00 C
|
| 140 |
+
ATOM 139 CB LEU A 18 -1.881 3.744 -6.851 1.00 0.00 C
|
| 141 |
+
ATOM 140 O LEU A 18 0.968 3.432 -8.480 1.00 0.00 O
|
| 142 |
+
ATOM 141 CG LEU A 18 -2.500 4.360 -5.596 1.00 0.00 C
|
| 143 |
+
ATOM 142 CD1 LEU A 18 -3.582 3.444 -5.033 1.00 0.00 C
|
| 144 |
+
ATOM 143 CD2 LEU A 18 -1.426 4.633 -4.547 1.00 0.00 C
|
| 145 |
+
ATOM 144 N GLN A 19 -0.866 3.467 -9.853 1.00 0.00 N
|
| 146 |
+
ATOM 145 CA GLN A 19 -0.262 2.687 -10.929 1.00 0.00 C
|
| 147 |
+
ATOM 146 C GLN A 19 0.926 3.423 -11.542 1.00 0.00 C
|
| 148 |
+
ATOM 147 CB GLN A 19 -1.299 2.370 -12.009 1.00 0.00 C
|
| 149 |
+
ATOM 148 O GLN A 19 1.930 2.803 -11.898 1.00 0.00 O
|
| 150 |
+
ATOM 149 CG GLN A 19 -2.312 1.311 -11.597 1.00 0.00 C
|
| 151 |
+
ATOM 150 CD GLN A 19 -3.407 1.115 -12.629 1.00 0.00 C
|
| 152 |
+
ATOM 151 NE2 GLN A 19 -4.046 -0.051 -12.601 1.00 0.00 N
|
| 153 |
+
ATOM 152 OE1 GLN A 19 -3.678 2.003 -13.443 1.00 0.00 O
|
| 154 |
+
ATOM 153 N MET A 20 0.752 4.683 -11.699 1.00 0.00 N
|
| 155 |
+
ATOM 154 CA MET A 20 1.843 5.480 -12.254 1.00 0.00 C
|
| 156 |
+
ATOM 155 C MET A 20 3.066 5.435 -11.343 1.00 0.00 C
|
| 157 |
+
ATOM 156 CB MET A 20 1.399 6.929 -12.464 1.00 0.00 C
|
| 158 |
+
ATOM 157 O MET A 20 4.195 5.304 -11.820 1.00 0.00 O
|
| 159 |
+
ATOM 158 CG MET A 20 0.492 7.123 -13.667 1.00 0.00 C
|
| 160 |
+
ATOM 159 SD MET A 20 0.075 8.887 -13.956 1.00 0.00 S
|
| 161 |
+
ATOM 160 CE MET A 20 1.723 9.548 -14.329 1.00 0.00 C
|
| 162 |
+
ATOM 161 N ILE A 21 2.870 5.602 -10.007 1.00 0.00 N
|
| 163 |
+
ATOM 162 CA ILE A 21 3.955 5.512 -9.035 1.00 0.00 C
|
| 164 |
+
ATOM 163 C ILE A 21 4.624 4.143 -9.134 1.00 0.00 C
|
| 165 |
+
ATOM 164 CB ILE A 21 3.444 5.757 -7.597 1.00 0.00 C
|
| 166 |
+
ATOM 165 O ILE A 21 5.853 4.047 -9.168 1.00 0.00 O
|
| 167 |
+
ATOM 166 CG1 ILE A 21 2.990 7.211 -7.432 1.00 0.00 C
|
| 168 |
+
ATOM 167 CG2 ILE A 21 4.526 5.401 -6.572 1.00 0.00 C
|
| 169 |
+
ATOM 168 CD1 ILE A 21 2.226 7.478 -6.142 1.00 0.00 C
|
| 170 |
+
ATOM 169 N LEU A 22 3.799 3.089 -9.107 1.00 0.00 N
|
| 171 |
+
ATOM 170 CA LEU A 22 4.301 1.723 -9.206 1.00 0.00 C
|
| 172 |
+
ATOM 171 C LEU A 22 5.147 1.545 -10.463 1.00 0.00 C
|
| 173 |
+
ATOM 172 CB LEU A 22 3.141 0.724 -9.211 1.00 0.00 C
|
| 174 |
+
ATOM 173 O LEU A 22 6.217 0.936 -10.414 1.00 0.00 O
|
| 175 |
+
ATOM 174 CG LEU A 22 3.523 -0.757 -9.200 1.00 0.00 C
|
| 176 |
+
ATOM 175 CD1 LEU A 22 4.244 -1.110 -7.904 1.00 0.00 C
|
| 177 |
+
ATOM 176 CD2 LEU A 22 2.285 -1.630 -9.384 1.00 0.00 C
|
| 178 |
+
ATOM 177 N ASN A 23 4.647 2.045 -11.696 1.00 0.00 N
|
| 179 |
+
ATOM 178 CA ASN A 23 5.375 1.957 -12.957 1.00 0.00 C
|
| 180 |
+
ATOM 179 C ASN A 23 6.710 2.692 -12.887 1.00 0.00 C
|
| 181 |
+
ATOM 180 CB ASN A 23 4.526 2.506 -14.106 1.00 0.00 C
|
| 182 |
+
ATOM 181 O ASN A 23 7.713 2.217 -13.420 1.00 0.00 O
|
| 183 |
+
ATOM 182 CG ASN A 23 3.501 1.506 -14.604 1.00 0.00 C
|
| 184 |
+
ATOM 183 ND2 ASN A 23 2.524 1.988 -15.363 1.00 0.00 N
|
| 185 |
+
ATOM 184 OD1 ASN A 23 3.587 0.312 -14.309 1.00 0.00 O
|
| 186 |
+
ATOM 185 N GLY A 24 6.630 3.900 -12.262 1.00 0.00 N
|
| 187 |
+
ATOM 186 CA GLY A 24 7.857 4.661 -12.082 1.00 0.00 C
|
| 188 |
+
ATOM 187 C GLY A 24 8.917 3.909 -11.302 1.00 0.00 C
|
| 189 |
+
ATOM 188 O GLY A 24 10.097 3.937 -11.660 1.00 0.00 O
|
| 190 |
+
ATOM 189 N ILE A 25 8.555 3.271 -10.149 1.00 0.00 N
|
| 191 |
+
ATOM 190 CA ILE A 25 9.460 2.462 -9.339 1.00 0.00 C
|
| 192 |
+
ATOM 191 C ILE A 25 10.034 1.327 -10.185 1.00 0.00 C
|
| 193 |
+
ATOM 192 CB ILE A 25 8.746 1.892 -8.092 1.00 0.00 C
|
| 194 |
+
ATOM 193 O ILE A 25 11.235 1.053 -10.134 1.00 0.00 O
|
| 195 |
+
ATOM 194 CG1 ILE A 25 8.384 3.022 -7.121 1.00 0.00 C
|
| 196 |
+
ATOM 195 CG2 ILE A 25 9.619 0.839 -7.404 1.00 0.00 C
|
| 197 |
+
ATOM 196 CD1 ILE A 25 7.471 2.590 -5.981 1.00 0.00 C
|
| 198 |
+
ATOM 197 N ASN A 26 9.153 0.629 -10.972 1.00 0.00 N
|
| 199 |
+
ATOM 198 CA ASN A 26 9.554 -0.552 -11.729 1.00 0.00 C
|
| 200 |
+
ATOM 199 C ASN A 26 10.504 -0.191 -12.868 1.00 0.00 C
|
| 201 |
+
ATOM 200 CB ASN A 26 8.325 -1.283 -12.274 1.00 0.00 C
|
| 202 |
+
ATOM 201 O ASN A 26 11.357 -0.996 -13.248 1.00 0.00 O
|
| 203 |
+
ATOM 202 CG ASN A 26 7.566 -2.032 -11.197 1.00 0.00 C
|
| 204 |
+
ATOM 203 ND2 ASN A 26 6.292 -2.306 -11.451 1.00 0.00 N
|
| 205 |
+
ATOM 204 OD1 ASN A 26 8.121 -2.362 -10.144 1.00 0.00 O
|
| 206 |
+
ATOM 205 N ASN A 27 10.246 0.943 -13.568 1.00 0.00 N
|
| 207 |
+
ATOM 206 CA ASN A 27 10.979 1.279 -14.784 1.00 0.00 C
|
| 208 |
+
ATOM 207 C ASN A 27 12.197 2.148 -14.482 1.00 0.00 C
|
| 209 |
+
ATOM 208 CB ASN A 27 10.061 1.982 -15.786 1.00 0.00 C
|
| 210 |
+
ATOM 209 O ASN A 27 12.814 2.697 -15.397 1.00 0.00 O
|
| 211 |
+
ATOM 210 CG ASN A 27 9.073 1.033 -16.437 1.00 0.00 C
|
| 212 |
+
ATOM 211 ND2 ASN A 27 7.919 1.560 -16.832 1.00 0.00 N
|
| 213 |
+
ATOM 212 OD1 ASN A 27 9.342 -0.161 -16.581 1.00 0.00 O
|
| 214 |
+
ATOM 213 N TYR A 28 12.537 2.270 -13.288 1.00 0.00 N
|
| 215 |
+
ATOM 214 CA TYR A 28 13.661 3.042 -12.774 1.00 0.00 C
|
| 216 |
+
ATOM 215 C TYR A 28 14.980 2.533 -13.344 1.00 0.00 C
|
| 217 |
+
ATOM 216 CB TYR A 28 13.698 2.985 -11.244 1.00 0.00 C
|
| 218 |
+
ATOM 217 O TYR A 28 15.409 1.420 -13.032 1.00 0.00 O
|
| 219 |
+
ATOM 218 CG TYR A 28 14.471 4.116 -10.612 1.00 0.00 C
|
| 220 |
+
ATOM 219 CD1 TYR A 28 15.786 3.937 -10.187 1.00 0.00 C
|
| 221 |
+
ATOM 220 CD2 TYR A 28 13.889 5.368 -10.438 1.00 0.00 C
|
| 222 |
+
ATOM 221 CE1 TYR A 28 16.501 4.976 -9.602 1.00 0.00 C
|
| 223 |
+
ATOM 222 CE2 TYR A 28 14.595 6.414 -9.854 1.00 0.00 C
|
| 224 |
+
ATOM 223 OH TYR A 28 16.602 7.243 -8.863 1.00 0.00 O
|
| 225 |
+
ATOM 224 CZ TYR A 28 15.899 6.210 -9.441 1.00 0.00 C
|
| 226 |
+
ATOM 225 N LYS A 29 15.255 2.661 -14.789 1.00 0.00 N
|
| 227 |
+
ATOM 226 CA LYS A 29 16.584 2.387 -15.327 1.00 0.00 C
|
| 228 |
+
ATOM 227 C LYS A 29 17.424 3.660 -15.393 1.00 0.00 C
|
| 229 |
+
ATOM 228 CB LYS A 29 16.483 1.754 -16.715 1.00 0.00 C
|
| 230 |
+
ATOM 229 O LYS A 29 18.653 3.603 -15.334 1.00 0.00 O
|
| 231 |
+
ATOM 230 CG LYS A 29 16.178 0.264 -16.695 1.00 0.00 C
|
| 232 |
+
ATOM 231 CD LYS A 29 16.440 -0.379 -18.051 1.00 0.00 C
|
| 233 |
+
ATOM 232 CE LYS A 29 16.130 -1.869 -18.034 1.00 0.00 C
|
| 234 |
+
ATOM 233 NZ LYS A 29 16.392 -2.505 -19.359 1.00 0.00 N
|
| 235 |
+
ATOM 234 N ASN A 30 16.822 4.861 -15.110 1.00 0.00 N
|
| 236 |
+
ATOM 235 CA ASN A 30 17.530 6.122 -15.301 1.00 0.00 C
|
| 237 |
+
ATOM 236 C ASN A 30 16.902 7.246 -14.481 1.00 0.00 C
|
| 238 |
+
ATOM 237 CB ASN A 30 17.561 6.502 -16.784 1.00 0.00 C
|
| 239 |
+
ATOM 238 O ASN A 30 15.754 7.626 -14.716 1.00 0.00 O
|
| 240 |
+
ATOM 239 CG ASN A 30 18.896 7.079 -17.211 1.00 0.00 C
|
| 241 |
+
ATOM 240 ND2 ASN A 30 19.152 7.080 -18.513 1.00 0.00 N
|
| 242 |
+
ATOM 241 OD1 ASN A 30 19.690 7.521 -16.376 1.00 0.00 O
|
| 243 |
+
ATOM 242 N PRO A 31 17.273 7.600 -13.193 1.00 0.00 N
|
| 244 |
+
ATOM 243 CA PRO A 31 16.755 8.636 -12.296 1.00 0.00 C
|
| 245 |
+
ATOM 244 C PRO A 31 16.413 9.932 -13.027 1.00 0.00 C
|
| 246 |
+
ATOM 245 CB PRO A 31 17.903 8.853 -11.308 1.00 0.00 C
|
| 247 |
+
ATOM 246 O PRO A 31 15.565 10.700 -12.566 1.00 0.00 O
|
| 248 |
+
ATOM 247 CG PRO A 31 19.008 7.979 -11.808 1.00 0.00 C
|
| 249 |
+
ATOM 248 CD PRO A 31 18.505 7.204 -12.991 1.00 0.00 C
|
| 250 |
+
ATOM 249 N LYS A 32 17.004 10.301 -14.239 1.00 0.00 N
|
| 251 |
+
ATOM 250 CA LYS A 32 16.806 11.586 -14.905 1.00 0.00 C
|
| 252 |
+
ATOM 251 C LYS A 32 15.420 11.669 -15.537 1.00 0.00 C
|
| 253 |
+
ATOM 252 CB LYS A 32 17.881 11.811 -15.969 1.00 0.00 C
|
| 254 |
+
ATOM 253 O LYS A 32 14.858 12.757 -15.671 1.00 0.00 O
|
| 255 |
+
ATOM 254 CG LYS A 32 19.179 12.390 -15.424 1.00 0.00 C
|
| 256 |
+
ATOM 255 CD LYS A 32 20.149 12.739 -16.546 1.00 0.00 C
|
| 257 |
+
ATOM 256 CE LYS A 32 21.451 13.313 -16.001 1.00 0.00 C
|
| 258 |
+
ATOM 257 NZ LYS A 32 22.412 13.640 -17.097 1.00 0.00 N
|
| 259 |
+
ATOM 258 N LEU A 33 14.646 10.552 -15.901 1.00 0.00 N
|
| 260 |
+
ATOM 259 CA LEU A 33 13.403 10.672 -16.655 1.00 0.00 C
|
| 261 |
+
ATOM 260 C LEU A 33 12.218 10.881 -15.719 1.00 0.00 C
|
| 262 |
+
ATOM 261 CB LEU A 33 13.176 9.425 -17.515 1.00 0.00 C
|
| 263 |
+
ATOM 262 O LEU A 33 11.221 11.498 -16.101 1.00 0.00 O
|
| 264 |
+
ATOM 263 CG LEU A 33 13.316 9.609 -19.026 1.00 0.00 C
|
| 265 |
+
ATOM 264 CD1 LEU A 33 14.308 8.598 -19.593 1.00 0.00 C
|
| 266 |
+
ATOM 265 CD2 LEU A 33 11.960 9.477 -19.710 1.00 0.00 C
|
| 267 |
+
ATOM 266 N THR A 34 12.425 10.642 -14.436 1.00 0.00 N
|
| 268 |
+
ATOM 267 CA THR A 34 11.395 10.866 -13.428 1.00 0.00 C
|
| 269 |
+
ATOM 268 C THR A 34 11.170 12.360 -13.208 1.00 0.00 C
|
| 270 |
+
ATOM 269 CB THR A 34 11.766 10.198 -12.091 1.00 0.00 C
|
| 271 |
+
ATOM 270 O THR A 34 10.115 12.769 -12.720 1.00 0.00 O
|
| 272 |
+
ATOM 271 CG2 THR A 34 11.068 8.851 -11.937 1.00 0.00 C
|
| 273 |
+
ATOM 272 OG1 THR A 34 13.184 9.999 -12.041 1.00 0.00 O
|
| 274 |
+
ATOM 273 N ARG A 35 12.037 13.191 -13.727 1.00 0.00 N
|
| 275 |
+
ATOM 274 CA ARG A 35 12.007 14.649 -13.648 1.00 0.00 C
|
| 276 |
+
ATOM 275 C ARG A 35 10.728 15.204 -14.265 1.00 0.00 C
|
| 277 |
+
ATOM 276 CB ARG A 35 13.230 15.250 -14.345 1.00 0.00 C
|
| 278 |
+
ATOM 277 O ARG A 35 10.195 16.213 -13.799 1.00 0.00 O
|
| 279 |
+
ATOM 278 CG ARG A 35 14.288 15.776 -13.388 1.00 0.00 C
|
| 280 |
+
ATOM 279 CD ARG A 35 15.458 16.404 -14.131 1.00 0.00 C
|
| 281 |
+
ATOM 280 NE ARG A 35 16.529 16.793 -13.218 1.00 0.00 N
|
| 282 |
+
ATOM 281 NH1 ARG A 35 17.929 17.592 -14.873 1.00 0.00 N
|
| 283 |
+
ATOM 282 NH2 ARG A 35 18.585 17.664 -12.677 1.00 0.00 N
|
| 284 |
+
ATOM 283 CZ ARG A 35 17.678 17.349 -13.592 1.00 0.00 C
|
| 285 |
+
ATOM 284 N MET A 36 9.943 14.382 -15.077 1.00 0.00 N
|
| 286 |
+
ATOM 285 CA MET A 36 8.869 14.992 -15.856 1.00 0.00 C
|
| 287 |
+
ATOM 286 C MET A 36 7.504 14.576 -15.320 1.00 0.00 C
|
| 288 |
+
ATOM 287 CB MET A 36 8.990 14.608 -17.332 1.00 0.00 C
|
| 289 |
+
ATOM 288 O MET A 36 6.537 15.335 -15.414 1.00 0.00 O
|
| 290 |
+
ATOM 289 CG MET A 36 9.697 15.653 -18.181 1.00 0.00 C
|
| 291 |
+
ATOM 290 SD MET A 36 9.421 15.401 -19.978 1.00 0.00 S
|
| 292 |
+
ATOM 291 CE MET A 36 9.653 13.605 -20.088 1.00 0.00 C
|
| 293 |
+
ATOM 292 N LEU A 37 7.524 13.528 -14.292 1.00 0.00 N
|
| 294 |
+
ATOM 293 CA LEU A 37 6.153 13.256 -13.874 1.00 0.00 C
|
| 295 |
+
ATOM 294 C LEU A 37 5.790 14.069 -12.636 1.00 0.00 C
|
| 296 |
+
ATOM 295 CB LEU A 37 5.965 11.763 -13.592 1.00 0.00 C
|
| 297 |
+
ATOM 296 O LEU A 37 6.299 13.805 -11.544 1.00 0.00 O
|
| 298 |
+
ATOM 297 CG LEU A 37 5.855 10.851 -14.814 1.00 0.00 C
|
| 299 |
+
ATOM 298 CD1 LEU A 37 6.269 9.428 -14.452 1.00 0.00 C
|
| 300 |
+
ATOM 299 CD2 LEU A 37 4.437 10.875 -15.374 1.00 0.00 C
|
| 301 |
+
ATOM 300 N THR A 38 6.367 15.279 -12.333 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA THR A 38 6.471 16.363 -11.363 1.00 0.00 C
|
| 303 |
+
ATOM 302 C THR A 38 5.103 16.987 -11.101 1.00 0.00 C
|
| 304 |
+
ATOM 303 CB THR A 38 7.451 17.450 -11.842 1.00 0.00 C
|
| 305 |
+
ATOM 304 O THR A 38 4.445 17.464 -12.028 1.00 0.00 O
|
| 306 |
+
ATOM 305 CG2 THR A 38 8.831 17.258 -11.225 1.00 0.00 C
|
| 307 |
+
ATOM 306 OG1 THR A 38 7.565 17.387 -13.269 1.00 0.00 O
|
| 308 |
+
ATOM 307 N PHE A 39 4.122 16.415 -10.344 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA PHE A 39 3.494 17.191 -9.282 1.00 0.00 C
|
| 310 |
+
ATOM 309 C PHE A 39 4.545 17.900 -8.436 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB PHE A 39 2.628 16.291 -8.396 1.00 0.00 C
|
| 312 |
+
ATOM 311 O PHE A 39 5.625 17.356 -8.194 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG PHE A 39 1.322 15.892 -9.029 1.00 0.00 C
|
| 314 |
+
ATOM 313 CD1 PHE A 39 0.204 16.710 -8.923 1.00 0.00 C
|
| 315 |
+
ATOM 314 CD2 PHE A 39 1.213 14.698 -9.731 1.00 0.00 C
|
| 316 |
+
ATOM 315 CE1 PHE A 39 -1.007 16.343 -9.507 1.00 0.00 C
|
| 317 |
+
ATOM 316 CE2 PHE A 39 0.007 14.325 -10.317 1.00 0.00 C
|
| 318 |
+
ATOM 317 CZ PHE A 39 -1.101 15.148 -10.203 1.00 0.00 C
|
| 319 |
+
ATOM 318 N LYS A 40 5.227 19.009 -8.885 1.00 0.00 N
|
| 320 |
+
ATOM 319 CA LYS A 40 6.099 20.011 -8.279 1.00 0.00 C
|
| 321 |
+
ATOM 320 C LYS A 40 6.751 19.477 -7.007 1.00 0.00 C
|
| 322 |
+
ATOM 321 CB LYS A 40 5.316 21.288 -7.968 1.00 0.00 C
|
| 323 |
+
ATOM 322 O LYS A 40 6.077 19.273 -5.995 1.00 0.00 O
|
| 324 |
+
ATOM 323 CG LYS A 40 5.438 22.365 -9.037 1.00 0.00 C
|
| 325 |
+
ATOM 324 CD LYS A 40 4.748 23.654 -8.612 1.00 0.00 C
|
| 326 |
+
ATOM 325 CE LYS A 40 4.865 24.730 -9.682 1.00 0.00 C
|
| 327 |
+
ATOM 326 NZ LYS A 40 4.179 25.994 -9.275 1.00 0.00 N
|
| 328 |
+
ATOM 327 N PHE A 41 7.416 18.333 -6.859 1.00 0.00 N
|
| 329 |
+
ATOM 328 CA PHE A 41 8.168 17.743 -5.758 1.00 0.00 C
|
| 330 |
+
ATOM 329 C PHE A 41 9.657 18.031 -5.902 1.00 0.00 C
|
| 331 |
+
ATOM 330 CB PHE A 41 7.930 16.231 -5.691 1.00 0.00 C
|
| 332 |
+
ATOM 331 O PHE A 41 10.251 17.749 -6.944 1.00 0.00 O
|
| 333 |
+
ATOM 332 CG PHE A 41 6.537 15.854 -5.267 1.00 0.00 C
|
| 334 |
+
ATOM 333 CD1 PHE A 41 6.188 15.831 -3.921 1.00 0.00 C
|
| 335 |
+
ATOM 334 CD2 PHE A 41 5.576 15.521 -6.213 1.00 0.00 C
|
| 336 |
+
ATOM 335 CE1 PHE A 41 4.898 15.481 -3.525 1.00 0.00 C
|
| 337 |
+
ATOM 336 CE2 PHE A 41 4.285 15.171 -5.824 1.00 0.00 C
|
| 338 |
+
ATOM 337 CZ PHE A 41 3.950 15.151 -4.480 1.00 0.00 C
|
| 339 |
+
ATOM 338 N TYR A 42 10.213 19.238 -5.678 1.00 0.00 N
|
| 340 |
+
ATOM 339 CA TYR A 42 11.578 19.638 -5.355 1.00 0.00 C
|
| 341 |
+
ATOM 340 C TYR A 42 12.306 18.533 -4.600 1.00 0.00 C
|
| 342 |
+
ATOM 341 CB TYR A 42 11.580 20.925 -4.526 1.00 0.00 C
|
| 343 |
+
ATOM 342 O TYR A 42 11.774 17.977 -3.636 1.00 0.00 O
|
| 344 |
+
ATOM 343 CG TYR A 42 11.720 22.181 -5.352 1.00 0.00 C
|
| 345 |
+
ATOM 344 CD1 TYR A 42 12.974 22.712 -5.640 1.00 0.00 C
|
| 346 |
+
ATOM 345 CD2 TYR A 42 10.598 22.838 -5.846 1.00 0.00 C
|
| 347 |
+
ATOM 346 CE1 TYR A 42 13.109 23.869 -6.400 1.00 0.00 C
|
| 348 |
+
ATOM 347 CE2 TYR A 42 10.720 23.996 -6.607 1.00 0.00 C
|
| 349 |
+
ATOM 348 OH TYR A 42 12.105 25.649 -7.632 1.00 0.00 O
|
| 350 |
+
ATOM 349 CZ TYR A 42 11.977 24.503 -6.879 1.00 0.00 C
|
| 351 |
+
ATOM 350 N MET A 43 13.224 17.859 -5.171 1.00 0.00 N
|
| 352 |
+
ATOM 351 CA MET A 43 14.393 17.054 -4.833 1.00 0.00 C
|
| 353 |
+
ATOM 352 C MET A 43 15.438 17.891 -4.103 1.00 0.00 C
|
| 354 |
+
ATOM 353 CB MET A 43 15.004 16.436 -6.092 1.00 0.00 C
|
| 355 |
+
ATOM 354 O MET A 43 15.907 18.901 -4.629 1.00 0.00 O
|
| 356 |
+
ATOM 355 CG MET A 43 14.376 15.110 -6.491 1.00 0.00 C
|
| 357 |
+
ATOM 356 SD MET A 43 15.611 13.908 -7.120 1.00 0.00 S
|
| 358 |
+
ATOM 357 CE MET A 43 15.511 14.247 -8.899 1.00 0.00 C
|
| 359 |
+
ATOM 358 N PRO A 44 15.635 17.911 -2.846 1.00 0.00 N
|
| 360 |
+
ATOM 359 CA PRO A 44 16.945 18.258 -2.289 1.00 0.00 C
|
| 361 |
+
ATOM 360 C PRO A 44 17.988 17.165 -2.511 1.00 0.00 C
|
| 362 |
+
ATOM 361 CB PRO A 44 16.657 18.444 -0.798 1.00 0.00 C
|
| 363 |
+
ATOM 362 O PRO A 44 17.645 15.981 -2.561 1.00 0.00 O
|
| 364 |
+
ATOM 363 CG PRO A 44 15.226 18.042 -0.632 1.00 0.00 C
|
| 365 |
+
ATOM 364 CD PRO A 44 14.668 17.699 -1.983 1.00 0.00 C
|
| 366 |
+
ATOM 365 N LYS A 45 19.053 17.463 -3.228 1.00 0.00 N
|
| 367 |
+
ATOM 366 CA LYS A 45 20.403 17.063 -3.617 1.00 0.00 C
|
| 368 |
+
ATOM 367 C LYS A 45 21.241 16.699 -2.395 1.00 0.00 C
|
| 369 |
+
ATOM 368 CB LYS A 45 21.087 18.179 -4.408 1.00 0.00 C
|
| 370 |
+
ATOM 369 O LYS A 45 22.315 16.107 -2.526 1.00 0.00 O
|
| 371 |
+
ATOM 370 CG LYS A 45 20.648 18.265 -5.862 1.00 0.00 C
|
| 372 |
+
ATOM 371 CD LYS A 45 21.496 19.259 -6.645 1.00 0.00 C
|
| 373 |
+
ATOM 372 CE LYS A 45 21.048 19.357 -8.096 1.00 0.00 C
|
| 374 |
+
ATOM 373 NZ LYS A 45 21.875 20.334 -8.867 1.00 0.00 N
|
| 375 |
+
ATOM 374 N LYS A 46 20.632 16.233 -1.194 1.00 0.00 N
|
| 376 |
+
ATOM 375 CA LYS A 46 21.603 15.921 -0.149 1.00 0.00 C
|
| 377 |
+
ATOM 376 C LYS A 46 20.914 15.355 1.090 1.00 0.00 C
|
| 378 |
+
ATOM 377 CB LYS A 46 22.410 17.165 0.224 1.00 0.00 C
|
| 379 |
+
ATOM 378 O LYS A 46 19.746 15.653 1.349 1.00 0.00 O
|
| 380 |
+
ATOM 379 CG LYS A 46 23.486 17.529 -0.788 1.00 0.00 C
|
| 381 |
+
ATOM 380 CD LYS A 46 24.364 18.668 -0.284 1.00 0.00 C
|
| 382 |
+
ATOM 381 CE LYS A 46 25.415 19.063 -1.313 1.00 0.00 C
|
| 383 |
+
ATOM 382 NZ LYS A 46 26.284 20.172 -0.820 1.00 0.00 N
|
| 384 |
+
ATOM 383 N ALA A 47 21.369 14.054 1.778 1.00 0.00 N
|
| 385 |
+
ATOM 384 CA ALA A 47 21.745 13.204 2.904 1.00 0.00 C
|
| 386 |
+
ATOM 385 C ALA A 47 20.636 13.161 3.952 1.00 0.00 C
|
| 387 |
+
ATOM 386 CB ALA A 47 23.046 13.696 3.531 1.00 0.00 C
|
| 388 |
+
ATOM 387 O ALA A 47 20.462 12.152 4.640 1.00 0.00 O
|
| 389 |
+
ATOM 388 N THR A 48 19.598 14.075 3.818 1.00 0.00 N
|
| 390 |
+
ATOM 389 CA THR A 48 18.566 13.986 4.844 1.00 0.00 C
|
| 391 |
+
ATOM 390 C THR A 48 17.580 12.867 4.523 1.00 0.00 C
|
| 392 |
+
ATOM 391 CB THR A 48 17.805 15.317 4.989 1.00 0.00 C
|
| 393 |
+
ATOM 392 O THR A 48 16.697 13.032 3.678 1.00 0.00 O
|
| 394 |
+
ATOM 393 CG2 THR A 48 18.355 16.141 6.149 1.00 0.00 C
|
| 395 |
+
ATOM 394 OG1 THR A 48 17.938 16.070 3.778 1.00 0.00 O
|
| 396 |
+
ATOM 395 N GLU A 49 17.790 11.789 3.770 1.00 0.00 N
|
| 397 |
+
ATOM 396 CA GLU A 49 17.088 10.721 3.065 1.00 0.00 C
|
| 398 |
+
ATOM 397 C GLU A 49 16.565 9.669 4.039 1.00 0.00 C
|
| 399 |
+
ATOM 398 CB GLU A 49 18.003 10.068 2.027 1.00 0.00 C
|
| 400 |
+
ATOM 399 O GLU A 49 15.531 9.044 3.790 1.00 0.00 O
|
| 401 |
+
ATOM 400 CG GLU A 49 18.204 10.906 0.772 1.00 0.00 C
|
| 402 |
+
ATOM 401 CD GLU A 49 19.216 10.308 -0.193 1.00 0.00 C
|
| 403 |
+
ATOM 402 OE1 GLU A 49 19.811 9.253 0.127 1.00 0.00 O
|
| 404 |
+
ATOM 403 OE2 GLU A 49 19.419 10.900 -1.276 1.00 0.00 O
|
| 405 |
+
ATOM 404 N LEU A 50 16.823 9.651 5.242 1.00 0.00 N
|
| 406 |
+
ATOM 405 CA LEU A 50 16.298 8.714 6.229 1.00 0.00 C
|
| 407 |
+
ATOM 406 C LEU A 50 15.088 9.302 6.946 1.00 0.00 C
|
| 408 |
+
ATOM 407 CB LEU A 50 17.382 8.348 7.248 1.00 0.00 C
|
| 409 |
+
ATOM 408 O LEU A 50 14.098 8.603 7.176 1.00 0.00 O
|
| 410 |
+
ATOM 409 CG LEU A 50 17.812 6.880 7.281 1.00 0.00 C
|
| 411 |
+
ATOM 410 CD1 LEU A 50 19.306 6.760 7.001 1.00 0.00 C
|
| 412 |
+
ATOM 411 CD2 LEU A 50 17.462 6.250 8.624 1.00 0.00 C
|
| 413 |
+
ATOM 412 N LYS A 51 15.175 10.651 7.298 1.00 0.00 N
|
| 414 |
+
ATOM 413 CA LYS A 51 14.069 11.318 7.978 1.00 0.00 C
|
| 415 |
+
ATOM 414 C LYS A 51 12.802 11.288 7.127 1.00 0.00 C
|
| 416 |
+
ATOM 415 CB LYS A 51 14.438 12.764 8.315 1.00 0.00 C
|
| 417 |
+
ATOM 416 O LYS A 51 11.698 11.137 7.654 1.00 0.00 O
|
| 418 |
+
ATOM 417 CG LYS A 51 14.728 13.000 9.791 1.00 0.00 C
|
| 419 |
+
ATOM 418 CD LYS A 51 15.080 14.456 10.065 1.00 0.00 C
|
| 420 |
+
ATOM 419 CE LYS A 51 15.388 14.689 11.538 1.00 0.00 C
|
| 421 |
+
ATOM 420 NZ LYS A 51 15.792 16.104 11.801 1.00 0.00 N
|
| 422 |
+
ATOM 421 N HIS A 52 12.986 11.269 5.754 1.00 0.00 N
|
| 423 |
+
ATOM 422 CA HIS A 52 11.847 11.276 4.843 1.00 0.00 C
|
| 424 |
+
ATOM 423 C HIS A 52 11.126 9.932 4.853 1.00 0.00 C
|
| 425 |
+
ATOM 424 CB HIS A 52 12.299 11.619 3.422 1.00 0.00 C
|
| 426 |
+
ATOM 425 O HIS A 52 9.898 9.881 4.755 1.00 0.00 O
|
| 427 |
+
ATOM 426 CG HIS A 52 12.624 13.065 3.229 1.00 0.00 C
|
| 428 |
+
ATOM 427 CD2 HIS A 52 12.017 14.182 3.691 1.00 0.00 C
|
| 429 |
+
ATOM 428 ND1 HIS A 52 13.696 13.492 2.474 1.00 0.00 N
|
| 430 |
+
ATOM 429 CE1 HIS A 52 13.733 14.814 2.481 1.00 0.00 C
|
| 431 |
+
ATOM 430 NE2 HIS A 52 12.724 15.258 3.212 1.00 0.00 N
|
| 432 |
+
ATOM 431 N LEU A 53 11.844 8.829 5.029 1.00 0.00 N
|
| 433 |
+
ATOM 432 CA LEU A 53 11.202 7.523 5.116 1.00 0.00 C
|
| 434 |
+
ATOM 433 C LEU A 53 10.364 7.412 6.384 1.00 0.00 C
|
| 435 |
+
ATOM 434 CB LEU A 53 12.252 6.408 5.086 1.00 0.00 C
|
| 436 |
+
ATOM 435 O LEU A 53 9.253 6.878 6.355 1.00 0.00 O
|
| 437 |
+
ATOM 436 CG LEU A 53 12.702 5.938 3.701 1.00 0.00 C
|
| 438 |
+
ATOM 437 CD1 LEU A 53 14.160 5.494 3.741 1.00 0.00 C
|
| 439 |
+
ATOM 438 CD2 LEU A 53 11.807 4.809 3.202 1.00 0.00 C
|
| 440 |
+
ATOM 439 N GLN A 54 10.939 7.841 7.557 1.00 0.00 N
|
| 441 |
+
ATOM 440 CA GLN A 54 10.201 7.840 8.817 1.00 0.00 C
|
| 442 |
+
ATOM 441 C GLN A 54 8.893 8.615 8.688 1.00 0.00 C
|
| 443 |
+
ATOM 442 CB GLN A 54 11.056 8.432 9.939 1.00 0.00 C
|
| 444 |
+
ATOM 443 O GLN A 54 7.858 8.183 9.201 1.00 0.00 O
|
| 445 |
+
ATOM 444 CG GLN A 54 11.805 7.389 10.757 1.00 0.00 C
|
| 446 |
+
ATOM 445 CD GLN A 54 12.689 8.006 11.825 1.00 0.00 C
|
| 447 |
+
ATOM 446 NE2 GLN A 54 13.282 7.164 12.663 1.00 0.00 N
|
| 448 |
+
ATOM 447 OE1 GLN A 54 12.839 9.230 11.894 1.00 0.00 O
|
| 449 |
+
ATOM 448 N CYS A 55 8.976 9.689 7.890 1.00 0.00 N
|
| 450 |
+
ATOM 449 CA CYS A 55 7.761 10.461 7.657 1.00 0.00 C
|
| 451 |
+
ATOM 450 C CYS A 55 6.728 9.637 6.898 1.00 0.00 C
|
| 452 |
+
ATOM 451 CB CYS A 55 8.078 11.738 6.880 1.00 0.00 C
|
| 453 |
+
ATOM 452 O CYS A 55 5.538 9.678 7.217 1.00 0.00 O
|
| 454 |
+
ATOM 453 SG CYS A 55 8.063 13.231 7.896 1.00 0.00 S
|
| 455 |
+
ATOM 454 N LEU A 56 7.206 8.762 5.910 1.00 0.00 N
|
| 456 |
+
ATOM 455 CA LEU A 56 6.247 7.983 5.134 1.00 0.00 C
|
| 457 |
+
ATOM 456 C LEU A 56 5.488 7.007 6.028 1.00 0.00 C
|
| 458 |
+
ATOM 457 CB LEU A 56 6.959 7.218 4.015 1.00 0.00 C
|
| 459 |
+
ATOM 458 O LEU A 56 4.265 6.890 5.929 1.00 0.00 O
|
| 460 |
+
ATOM 459 CG LEU A 56 6.498 7.521 2.588 1.00 0.00 C
|
| 461 |
+
ATOM 460 CD1 LEU A 56 7.671 8.009 1.744 1.00 0.00 C
|
| 462 |
+
ATOM 461 CD2 LEU A 56 5.859 6.287 1.959 1.00 0.00 C
|
| 463 |
+
ATOM 462 N GLU A 57 6.323 6.163 6.736 1.00 0.00 N
|
| 464 |
+
ATOM 463 CA GLU A 57 5.689 5.191 7.621 1.00 0.00 C
|
| 465 |
+
ATOM 464 C GLU A 57 4.662 5.860 8.531 1.00 0.00 C
|
| 466 |
+
ATOM 465 CB GLU A 57 6.740 4.462 8.461 1.00 0.00 C
|
| 467 |
+
ATOM 466 O GLU A 57 3.561 5.340 8.721 1.00 0.00 O
|
| 468 |
+
ATOM 467 CG GLU A 57 6.374 3.021 8.789 1.00 0.00 C
|
| 469 |
+
ATOM 468 CD GLU A 57 7.425 2.312 9.628 1.00 0.00 C
|
| 470 |
+
ATOM 469 OE1 GLU A 57 8.471 2.926 9.937 1.00 0.00 O
|
| 471 |
+
ATOM 470 OE2 GLU A 57 7.200 1.132 9.979 1.00 0.00 O
|
| 472 |
+
ATOM 471 N GLU A 58 5.025 6.992 9.131 1.00 0.00 N
|
| 473 |
+
ATOM 472 CA GLU A 58 4.114 7.675 10.044 1.00 0.00 C
|
| 474 |
+
ATOM 473 C GLU A 58 2.899 8.224 9.302 1.00 0.00 C
|
| 475 |
+
ATOM 474 CB GLU A 58 4.837 8.808 10.779 1.00 0.00 C
|
| 476 |
+
ATOM 475 O GLU A 58 1.775 8.157 9.804 1.00 0.00 O
|
| 477 |
+
ATOM 476 CG GLU A 58 5.572 8.356 12.033 1.00 0.00 C
|
| 478 |
+
ATOM 477 CD GLU A 58 6.120 9.510 12.856 1.00 0.00 C
|
| 479 |
+
ATOM 478 OE1 GLU A 58 5.958 10.681 12.442 1.00 0.00 O
|
| 480 |
+
ATOM 479 OE2 GLU A 58 6.717 9.242 13.923 1.00 0.00 O
|
| 481 |
+
ATOM 480 N GLU A 59 3.153 8.720 8.074 1.00 0.00 N
|
| 482 |
+
ATOM 481 CA GLU A 59 2.063 9.326 7.313 1.00 0.00 C
|
| 483 |
+
ATOM 482 C GLU A 59 1.112 8.264 6.769 1.00 0.00 C
|
| 484 |
+
ATOM 483 CB GLU A 59 2.616 10.175 6.166 1.00 0.00 C
|
| 485 |
+
ATOM 484 O GLU A 59 -0.078 8.526 6.584 1.00 0.00 O
|
| 486 |
+
ATOM 485 CG GLU A 59 3.117 11.545 6.600 1.00 0.00 C
|
| 487 |
+
ATOM 486 CD GLU A 59 3.152 12.557 5.465 1.00 0.00 C
|
| 488 |
+
ATOM 487 OE1 GLU A 59 2.926 12.169 4.297 1.00 0.00 O
|
| 489 |
+
ATOM 488 OE2 GLU A 59 3.409 13.750 5.748 1.00 0.00 O
|
| 490 |
+
ATOM 489 N LEU A 60 1.707 7.114 6.578 1.00 0.00 N
|
| 491 |
+
ATOM 490 CA LEU A 60 0.886 6.053 6.005 1.00 0.00 C
|
| 492 |
+
ATOM 491 C LEU A 60 0.100 5.327 7.091 1.00 0.00 C
|
| 493 |
+
ATOM 492 CB LEU A 60 1.760 5.056 5.238 1.00 0.00 C
|
| 494 |
+
ATOM 493 O LEU A 60 -0.836 4.582 6.793 1.00 0.00 O
|
| 495 |
+
ATOM 494 CG LEU A 60 2.279 5.518 3.875 1.00 0.00 C
|
| 496 |
+
ATOM 495 CD1 LEU A 60 3.371 4.577 3.378 1.00 0.00 C
|
| 497 |
+
ATOM 496 CD2 LEU A 60 1.138 5.601 2.868 1.00 0.00 C
|
| 498 |
+
ATOM 497 N LYS A 61 0.503 5.473 8.330 1.00 0.00 N
|
| 499 |
+
ATOM 498 CA LYS A 61 -0.160 4.771 9.425 1.00 0.00 C
|
| 500 |
+
ATOM 499 C LYS A 61 -1.654 5.083 9.453 1.00 0.00 C
|
| 501 |
+
ATOM 500 CB LYS A 61 0.478 5.140 10.765 1.00 0.00 C
|
| 502 |
+
ATOM 501 O LYS A 61 -2.480 4.178 9.589 1.00 0.00 O
|
| 503 |
+
ATOM 502 CG LYS A 61 1.287 4.017 11.396 1.00 0.00 C
|
| 504 |
+
ATOM 503 CD LYS A 61 1.877 4.437 12.736 1.00 0.00 C
|
| 505 |
+
ATOM 504 CE LYS A 61 2.733 3.333 13.342 1.00 0.00 C
|
| 506 |
+
ATOM 505 NZ LYS A 61 3.347 3.756 14.636 1.00 0.00 N
|
| 507 |
+
ATOM 506 N PRO A 62 -1.978 6.432 9.453 1.00 0.00 N
|
| 508 |
+
ATOM 507 CA PRO A 62 -3.428 6.635 9.417 1.00 0.00 C
|
| 509 |
+
ATOM 508 C PRO A 62 -4.100 5.895 8.263 1.00 0.00 C
|
| 510 |
+
ATOM 509 CB PRO A 62 -3.568 8.150 9.249 1.00 0.00 C
|
| 511 |
+
ATOM 510 O PRO A 62 -5.222 5.405 8.408 1.00 0.00 O
|
| 512 |
+
ATOM 511 CG PRO A 62 -2.201 8.692 9.519 1.00 0.00 C
|
| 513 |
+
ATOM 512 CD PRO A 62 -1.214 7.563 9.427 1.00 0.00 C
|
| 514 |
+
ATOM 513 N LEU A 63 -3.313 5.738 7.168 1.00 0.00 N
|
| 515 |
+
ATOM 514 CA LEU A 63 -3.901 5.126 5.982 1.00 0.00 C
|
| 516 |
+
ATOM 515 C LEU A 63 -4.154 3.639 6.206 1.00 0.00 C
|
| 517 |
+
ATOM 516 CB LEU A 63 -2.987 5.322 4.769 1.00 0.00 C
|
| 518 |
+
ATOM 517 O LEU A 63 -5.187 3.111 5.786 1.00 0.00 O
|
| 519 |
+
ATOM 518 CG LEU A 63 -3.277 6.541 3.892 1.00 0.00 C
|
| 520 |
+
ATOM 519 CD1 LEU A 63 -1.981 7.274 3.558 1.00 0.00 C
|
| 521 |
+
ATOM 520 CD2 LEU A 63 -4.004 6.124 2.618 1.00 0.00 C
|
| 522 |
+
ATOM 521 N GLU A 64 -3.132 2.973 6.759 1.00 0.00 N
|
| 523 |
+
ATOM 522 CA GLU A 64 -3.366 1.589 7.162 1.00 0.00 C
|
| 524 |
+
ATOM 523 C GLU A 64 -4.602 1.474 8.050 1.00 0.00 C
|
| 525 |
+
ATOM 524 CB GLU A 64 -2.142 1.026 7.891 1.00 0.00 C
|
| 526 |
+
ATOM 525 O GLU A 64 -5.362 0.510 7.942 1.00 0.00 O
|
| 527 |
+
ATOM 526 CG GLU A 64 -1.811 -0.411 7.516 1.00 0.00 C
|
| 528 |
+
ATOM 527 CD GLU A 64 -0.559 -0.935 8.200 1.00 0.00 C
|
| 529 |
+
ATOM 528 OE1 GLU A 64 0.063 -0.186 8.987 1.00 0.00 O
|
| 530 |
+
ATOM 529 OE2 GLU A 64 -0.196 -2.106 7.946 1.00 0.00 O
|
| 531 |
+
ATOM 530 N GLU A 65 -4.725 2.431 9.021 1.00 0.00 N
|
| 532 |
+
ATOM 531 CA GLU A 65 -5.879 2.392 9.914 1.00 0.00 C
|
| 533 |
+
ATOM 532 C GLU A 65 -7.185 2.500 9.133 1.00 0.00 C
|
| 534 |
+
ATOM 533 CB GLU A 65 -5.792 3.512 10.954 1.00 0.00 C
|
| 535 |
+
ATOM 534 O GLU A 65 -8.152 1.795 9.431 1.00 0.00 O
|
| 536 |
+
ATOM 535 CG GLU A 65 -4.887 3.189 12.133 1.00 0.00 C
|
| 537 |
+
ATOM 536 CD GLU A 65 -4.812 4.310 13.157 1.00 0.00 C
|
| 538 |
+
ATOM 537 OE1 GLU A 65 -5.493 5.344 12.976 1.00 0.00 O
|
| 539 |
+
ATOM 538 OE2 GLU A 65 -4.065 4.153 14.148 1.00 0.00 O
|
| 540 |
+
ATOM 539 N VAL A 66 -7.124 3.331 8.152 1.00 0.00 N
|
| 541 |
+
ATOM 540 CA VAL A 66 -8.324 3.460 7.331 1.00 0.00 C
|
| 542 |
+
ATOM 541 C VAL A 66 -8.583 2.154 6.584 1.00 0.00 C
|
| 543 |
+
ATOM 542 CB VAL A 66 -8.203 4.632 6.331 1.00 0.00 C
|
| 544 |
+
ATOM 543 O VAL A 66 -9.729 1.711 6.473 1.00 0.00 O
|
| 545 |
+
ATOM 544 CG1 VAL A 66 -9.374 4.626 5.349 1.00 0.00 C
|
| 546 |
+
ATOM 545 CG2 VAL A 66 -8.134 5.964 7.076 1.00 0.00 C
|
| 547 |
+
ATOM 546 N LEU A 67 -7.485 1.554 5.991 1.00 0.00 N
|
| 548 |
+
ATOM 547 CA LEU A 67 -7.668 0.238 5.388 1.00 0.00 C
|
| 549 |
+
ATOM 548 C LEU A 67 -8.385 -0.705 6.348 1.00 0.00 C
|
| 550 |
+
ATOM 549 CB LEU A 67 -6.317 -0.358 4.982 1.00 0.00 C
|
| 551 |
+
ATOM 550 O LEU A 67 -9.267 -1.462 5.938 1.00 0.00 O
|
| 552 |
+
ATOM 551 CG LEU A 67 -5.827 -0.030 3.571 1.00 0.00 C
|
| 553 |
+
ATOM 552 CD1 LEU A 67 -4.303 -0.065 3.516 1.00 0.00 C
|
| 554 |
+
ATOM 553 CD2 LEU A 67 -6.426 -1.000 2.558 1.00 0.00 C
|
| 555 |
+
ATOM 554 N ASN A 68 -7.917 -0.640 7.596 1.00 0.00 N
|
| 556 |
+
ATOM 555 CA ASN A 68 -8.481 -1.576 8.563 1.00 0.00 C
|
| 557 |
+
ATOM 556 C ASN A 68 -9.938 -1.250 8.877 1.00 0.00 C
|
| 558 |
+
ATOM 557 CB ASN A 68 -7.650 -1.585 9.848 1.00 0.00 C
|
| 559 |
+
ATOM 558 O ASN A 68 -10.736 -2.149 9.143 1.00 0.00 O
|
| 560 |
+
ATOM 559 CG ASN A 68 -6.350 -2.350 9.698 1.00 0.00 C
|
| 561 |
+
ATOM 560 ND2 ASN A 68 -5.371 -2.027 10.535 1.00 0.00 N
|
| 562 |
+
ATOM 561 OD1 ASN A 68 -6.226 -3.224 8.835 1.00 0.00 O
|
| 563 |
+
ATOM 562 N LEU A 69 -10.280 0.052 8.758 1.00 0.00 N
|
| 564 |
+
ATOM 563 CA LEU A 69 -11.633 0.487 9.090 1.00 0.00 C
|
| 565 |
+
ATOM 564 C LEU A 69 -12.571 0.303 7.902 1.00 0.00 C
|
| 566 |
+
ATOM 565 CB LEU A 69 -11.631 1.954 9.532 1.00 0.00 C
|
| 567 |
+
ATOM 566 O LEU A 69 -13.778 0.128 8.080 1.00 0.00 O
|
| 568 |
+
ATOM 567 CG LEU A 69 -11.077 2.241 10.928 1.00 0.00 C
|
| 569 |
+
ATOM 568 CD1 LEU A 69 -10.715 3.716 11.061 1.00 0.00 C
|
| 570 |
+
ATOM 569 CD2 LEU A 69 -12.086 1.834 11.997 1.00 0.00 C
|
| 571 |
+
ATOM 570 N ALA A 70 -12.075 0.422 6.672 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA ALA A 70 -12.889 0.329 5.463 1.00 0.00 C
|
| 573 |
+
ATOM 572 C ALA A 70 -13.528 -1.050 5.337 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB ALA A 70 -12.046 0.637 4.228 1.00 0.00 C
|
| 575 |
+
ATOM 574 O ALA A 70 -14.333 -1.289 4.432 1.00 0.00 O
|
| 576 |
+
ATOM 575 N GLN A 71 -13.418 -1.906 6.335 1.00 0.00 N
|
| 577 |
+
ATOM 576 CA GLN A 71 -14.266 -3.091 6.375 1.00 0.00 C
|
| 578 |
+
ATOM 577 C GLN A 71 -15.741 -2.709 6.471 1.00 0.00 C
|
| 579 |
+
ATOM 578 CB GLN A 71 -13.879 -3.990 7.549 1.00 0.00 C
|
| 580 |
+
ATOM 579 O GLN A 71 -16.620 -3.546 6.256 1.00 0.00 O
|
| 581 |
+
ATOM 580 CG GLN A 71 -12.590 -4.770 7.328 1.00 0.00 C
|
| 582 |
+
ATOM 581 CD GLN A 71 -12.361 -5.837 8.382 1.00 0.00 C
|
| 583 |
+
ATOM 582 NE2 GLN A 71 -11.301 -6.620 8.212 1.00 0.00 N
|
| 584 |
+
ATOM 583 OE1 GLN A 71 -13.129 -5.955 9.343 1.00 0.00 O
|
| 585 |
+
ATOM 584 N ARG A 72 -16.141 -1.358 6.359 1.00 0.00 N
|
| 586 |
+
ATOM 585 CA ARG A 72 -17.544 -0.954 6.330 1.00 0.00 C
|
| 587 |
+
ATOM 586 C ARG A 72 -17.788 0.104 5.261 1.00 0.00 C
|
| 588 |
+
ATOM 587 CB ARG A 72 -17.981 -0.427 7.699 1.00 0.00 C
|
| 589 |
+
ATOM 588 O ARG A 72 -17.154 1.161 5.270 1.00 0.00 O
|
| 590 |
+
ATOM 589 CG ARG A 72 -17.935 -1.470 8.804 1.00 0.00 C
|
| 591 |
+
ATOM 590 CD ARG A 72 -18.467 -0.920 10.120 1.00 0.00 C
|
| 592 |
+
ATOM 591 NE ARG A 72 -18.295 -1.875 11.211 1.00 0.00 N
|
| 593 |
+
ATOM 592 NH1 ARG A 72 -19.234 -0.515 12.825 1.00 0.00 N
|
| 594 |
+
ATOM 593 NH2 ARG A 72 -18.460 -2.598 13.385 1.00 0.00 N
|
| 595 |
+
ATOM 594 CZ ARG A 72 -18.663 -1.661 12.471 1.00 0.00 C
|
| 596 |
+
ATOM 595 N PRO A 73 -18.485 -0.142 4.057 1.00 0.00 N
|
| 597 |
+
ATOM 596 CA PRO A 73 -18.603 0.663 2.839 1.00 0.00 C
|
| 598 |
+
ATOM 597 C PRO A 73 -18.995 2.111 3.126 1.00 0.00 C
|
| 599 |
+
ATOM 598 CB PRO A 73 -19.700 -0.052 2.048 1.00 0.00 C
|
| 600 |
+
ATOM 599 O PRO A 73 -18.448 3.035 2.519 1.00 0.00 O
|
| 601 |
+
ATOM 600 CG PRO A 73 -19.934 -1.329 2.788 1.00 0.00 C
|
| 602 |
+
ATOM 601 CD PRO A 73 -19.256 -1.237 4.125 1.00 0.00 C
|
| 603 |
+
ATOM 602 N ARG A 74 -19.997 2.387 4.014 1.00 0.00 N
|
| 604 |
+
ATOM 603 CA ARG A 74 -20.476 3.750 4.219 1.00 0.00 C
|
| 605 |
+
ATOM 604 C ARG A 74 -19.395 4.621 4.851 1.00 0.00 C
|
| 606 |
+
ATOM 605 CB ARG A 74 -21.730 3.753 5.097 1.00 0.00 C
|
| 607 |
+
ATOM 606 O ARG A 74 -19.276 5.804 4.530 1.00 0.00 O
|
| 608 |
+
ATOM 607 CG ARG A 74 -23.030 3.821 4.311 1.00 0.00 C
|
| 609 |
+
ATOM 608 CD ARG A 74 -24.239 3.927 5.232 1.00 0.00 C
|
| 610 |
+
ATOM 609 NE ARG A 74 -25.491 3.913 4.479 1.00 0.00 N
|
| 611 |
+
ATOM 610 NH1 ARG A 74 -26.849 4.101 6.338 1.00 0.00 N
|
| 612 |
+
ATOM 611 NH2 ARG A 74 -27.775 3.972 4.245 1.00 0.00 N
|
| 613 |
+
ATOM 612 CZ ARG A 74 -26.702 3.995 5.023 1.00 0.00 C
|
| 614 |
+
ATOM 613 N ASP A 75 -18.558 4.043 5.820 1.00 0.00 N
|
| 615 |
+
ATOM 614 CA ASP A 75 -17.399 4.739 6.373 1.00 0.00 C
|
| 616 |
+
ATOM 615 C ASP A 75 -16.309 4.913 5.318 1.00 0.00 C
|
| 617 |
+
ATOM 616 CB ASP A 75 -16.845 3.981 7.582 1.00 0.00 C
|
| 618 |
+
ATOM 617 O ASP A 75 -15.486 5.825 5.412 1.00 0.00 O
|
| 619 |
+
ATOM 618 CG ASP A 75 -17.785 4.000 8.775 1.00 0.00 C
|
| 620 |
+
ATOM 619 OD1 ASP A 75 -18.625 4.919 8.875 1.00 0.00 O
|
| 621 |
+
ATOM 620 OD2 ASP A 75 -17.683 3.087 9.623 1.00 0.00 O
|
| 622 |
+
ATOM 621 N LEU A 76 -16.431 4.186 4.235 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA LEU A 76 -15.380 4.114 3.225 1.00 0.00 C
|
| 624 |
+
ATOM 623 C LEU A 76 -15.249 5.439 2.481 1.00 0.00 C
|
| 625 |
+
ATOM 624 CB LEU A 76 -15.667 2.984 2.233 1.00 0.00 C
|
| 626 |
+
ATOM 625 O LEU A 76 -14.139 5.931 2.271 1.00 0.00 O
|
| 627 |
+
ATOM 626 CG LEU A 76 -14.472 2.121 1.824 1.00 0.00 C
|
| 628 |
+
ATOM 627 CD1 LEU A 76 -14.687 0.676 2.263 1.00 0.00 C
|
| 629 |
+
ATOM 628 CD2 LEU A 76 -14.245 2.201 0.319 1.00 0.00 C
|
| 630 |
+
ATOM 629 N ILE A 77 -16.449 5.955 2.041 1.00 0.00 N
|
| 631 |
+
ATOM 630 CA ILE A 77 -16.434 7.160 1.219 1.00 0.00 C
|
| 632 |
+
ATOM 631 C ILE A 77 -15.845 8.321 2.017 1.00 0.00 C
|
| 633 |
+
ATOM 632 CB ILE A 77 -17.850 7.520 0.717 1.00 0.00 C
|
| 634 |
+
ATOM 633 O ILE A 77 -15.016 9.077 1.505 1.00 0.00 O
|
| 635 |
+
ATOM 634 CG1 ILE A 77 -18.354 6.457 -0.266 1.00 0.00 C
|
| 636 |
+
ATOM 635 CG2 ILE A 77 -17.858 8.909 0.073 1.00 0.00 C
|
| 637 |
+
ATOM 636 CD1 ILE A 77 -19.764 6.709 -0.781 1.00 0.00 C
|
| 638 |
+
ATOM 637 N SER A 78 -16.355 8.478 3.317 1.00 0.00 N
|
| 639 |
+
ATOM 638 CA SER A 78 -15.766 9.479 4.201 1.00 0.00 C
|
| 640 |
+
ATOM 639 C SER A 78 -14.271 9.245 4.383 1.00 0.00 C
|
| 641 |
+
ATOM 640 CB SER A 78 -16.461 9.466 5.564 1.00 0.00 C
|
| 642 |
+
ATOM 641 O SER A 78 -13.482 10.193 4.363 1.00 0.00 O
|
| 643 |
+
ATOM 642 OG SER A 78 -17.731 10.093 5.486 1.00 0.00 O
|
| 644 |
+
ATOM 643 N ASN A 79 -13.873 7.971 4.538 1.00 0.00 N
|
| 645 |
+
ATOM 644 CA ASN A 79 -12.472 7.622 4.739 1.00 0.00 C
|
| 646 |
+
ATOM 645 C ASN A 79 -11.641 7.889 3.486 1.00 0.00 C
|
| 647 |
+
ATOM 646 CB ASN A 79 -12.339 6.156 5.160 1.00 0.00 C
|
| 648 |
+
ATOM 647 O ASN A 79 -10.503 8.353 3.578 1.00 0.00 O
|
| 649 |
+
ATOM 648 CG ASN A 79 -12.774 5.918 6.593 1.00 0.00 C
|
| 650 |
+
ATOM 649 ND2 ASN A 79 -13.166 4.687 6.897 1.00 0.00 N
|
| 651 |
+
ATOM 650 OD1 ASN A 79 -12.757 6.834 7.419 1.00 0.00 O
|
| 652 |
+
ATOM 651 N ILE A 80 -12.248 7.608 2.350 1.00 0.00 N
|
| 653 |
+
ATOM 652 CA ILE A 80 -11.556 7.861 1.091 1.00 0.00 C
|
| 654 |
+
ATOM 653 C ILE A 80 -11.253 9.353 0.960 1.00 0.00 C
|
| 655 |
+
ATOM 654 CB ILE A 80 -12.386 7.376 -0.119 1.00 0.00 C
|
| 656 |
+
ATOM 655 O ILE A 80 -10.160 9.736 0.537 1.00 0.00 O
|
| 657 |
+
ATOM 656 CG1 ILE A 80 -12.429 5.843 -0.155 1.00 0.00 C
|
| 658 |
+
ATOM 657 CG2 ILE A 80 -11.817 7.939 -1.424 1.00 0.00 C
|
| 659 |
+
ATOM 658 CD1 ILE A 80 -13.420 5.277 -1.163 1.00 0.00 C
|
| 660 |
+
ATOM 659 N ASN A 81 -12.297 10.217 1.244 1.00 0.00 N
|
| 661 |
+
ATOM 660 CA ASN A 81 -12.072 11.658 1.192 1.00 0.00 C
|
| 662 |
+
ATOM 661 C ASN A 81 -10.899 12.076 2.074 1.00 0.00 C
|
| 663 |
+
ATOM 662 CB ASN A 81 -13.339 12.415 1.600 1.00 0.00 C
|
| 664 |
+
ATOM 663 O ASN A 81 -10.078 12.903 1.672 1.00 0.00 O
|
| 665 |
+
ATOM 664 CG ASN A 81 -14.331 12.549 0.462 1.00 0.00 C
|
| 666 |
+
ATOM 665 ND2 ASN A 81 -15.589 12.805 0.799 1.00 0.00 N
|
| 667 |
+
ATOM 666 OD1 ASN A 81 -13.970 12.424 -0.711 1.00 0.00 O
|
| 668 |
+
ATOM 667 N VAL A 82 -10.920 11.529 3.345 1.00 0.00 N
|
| 669 |
+
ATOM 668 CA VAL A 82 -9.819 11.829 4.254 1.00 0.00 C
|
| 670 |
+
ATOM 669 C VAL A 82 -8.498 11.390 3.628 1.00 0.00 C
|
| 671 |
+
ATOM 670 CB VAL A 82 -10.013 11.145 5.626 1.00 0.00 C
|
| 672 |
+
ATOM 671 O VAL A 82 -7.505 12.121 3.680 1.00 0.00 O
|
| 673 |
+
ATOM 672 CG1 VAL A 82 -8.765 11.310 6.492 1.00 0.00 C
|
| 674 |
+
ATOM 673 CG2 VAL A 82 -11.239 11.715 6.337 1.00 0.00 C
|
| 675 |
+
ATOM 674 N ILE A 83 -8.511 10.283 2.958 1.00 0.00 N
|
| 676 |
+
ATOM 675 CA ILE A 83 -7.295 9.713 2.386 1.00 0.00 C
|
| 677 |
+
ATOM 676 C ILE A 83 -6.784 10.609 1.261 1.00 0.00 C
|
| 678 |
+
ATOM 677 CB ILE A 83 -7.536 8.279 1.862 1.00 0.00 C
|
| 679 |
+
ATOM 678 O ILE A 83 -5.593 10.923 1.202 1.00 0.00 O
|
| 680 |
+
ATOM 679 CG1 ILE A 83 -7.841 7.329 3.025 1.00 0.00 C
|
| 681 |
+
ATOM 680 CG2 ILE A 83 -6.330 7.789 1.056 1.00 0.00 C
|
| 682 |
+
ATOM 681 CD1 ILE A 83 -8.341 5.959 2.590 1.00 0.00 C
|
| 683 |
+
ATOM 682 N VAL A 84 -7.712 10.793 0.252 1.00 0.00 N
|
| 684 |
+
ATOM 683 CA VAL A 84 -7.347 11.637 -0.881 1.00 0.00 C
|
| 685 |
+
ATOM 684 C VAL A 84 -6.796 12.970 -0.377 1.00 0.00 C
|
| 686 |
+
ATOM 685 CB VAL A 84 -8.550 11.878 -1.820 1.00 0.00 C
|
| 687 |
+
ATOM 686 O VAL A 84 -5.785 13.460 -0.883 1.00 0.00 O
|
| 688 |
+
ATOM 687 CG1 VAL A 84 -8.217 12.947 -2.860 1.00 0.00 C
|
| 689 |
+
ATOM 688 CG2 VAL A 84 -8.964 10.575 -2.502 1.00 0.00 C
|
| 690 |
+
ATOM 689 N LEU A 85 -7.443 13.491 0.670 1.00 0.00 N
|
| 691 |
+
ATOM 690 CA LEU A 85 -6.986 14.764 1.219 1.00 0.00 C
|
| 692 |
+
ATOM 691 C LEU A 85 -5.619 14.613 1.876 1.00 0.00 C
|
| 693 |
+
ATOM 692 CB LEU A 85 -7.996 15.303 2.234 1.00 0.00 C
|
| 694 |
+
ATOM 693 O LEU A 85 -4.752 15.476 1.721 1.00 0.00 O
|
| 695 |
+
ATOM 694 CG LEU A 85 -9.090 16.218 1.681 1.00 0.00 C
|
| 696 |
+
ATOM 695 CD1 LEU A 85 -10.363 16.084 2.510 1.00 0.00 C
|
| 697 |
+
ATOM 696 CD2 LEU A 85 -8.613 17.667 1.656 1.00 0.00 C
|
| 698 |
+
ATOM 697 N GLU A 86 -5.469 13.504 2.646 1.00 0.00 N
|
| 699 |
+
ATOM 698 CA GLU A 86 -4.168 13.291 3.276 1.00 0.00 C
|
| 700 |
+
ATOM 699 C GLU A 86 -3.082 13.053 2.231 1.00 0.00 C
|
| 701 |
+
ATOM 700 CB GLU A 86 -4.229 12.112 4.250 1.00 0.00 C
|
| 702 |
+
ATOM 701 O GLU A 86 -1.956 13.532 2.378 1.00 0.00 O
|
| 703 |
+
ATOM 702 CG GLU A 86 -4.679 12.495 5.652 1.00 0.00 C
|
| 704 |
+
ATOM 703 CD GLU A 86 -4.413 11.413 6.685 1.00 0.00 C
|
| 705 |
+
ATOM 704 OE1 GLU A 86 -4.007 10.292 6.300 1.00 0.00 O
|
| 706 |
+
ATOM 705 OE2 GLU A 86 -4.610 11.685 7.890 1.00 0.00 O
|
| 707 |
+
ATOM 706 N LEU A 87 -3.430 12.270 1.198 1.00 0.00 N
|
| 708 |
+
ATOM 707 CA LEU A 87 -2.464 12.096 0.119 1.00 0.00 C
|
| 709 |
+
ATOM 708 C LEU A 87 -2.187 13.422 -0.581 1.00 0.00 C
|
| 710 |
+
ATOM 709 CB LEU A 87 -2.972 11.067 -0.894 1.00 0.00 C
|
| 711 |
+
ATOM 710 O LEU A 87 -1.045 13.711 -0.944 1.00 0.00 O
|
| 712 |
+
ATOM 711 CG LEU A 87 -2.792 9.596 -0.515 1.00 0.00 C
|
| 713 |
+
ATOM 712 CD1 LEU A 87 -3.713 8.716 -1.354 1.00 0.00 C
|
| 714 |
+
ATOM 713 CD2 LEU A 87 -1.337 9.174 -0.688 1.00 0.00 C
|
| 715 |
+
ATOM 714 N LYS A 88 -3.277 14.204 -0.944 1.00 0.00 N
|
| 716 |
+
ATOM 715 CA LYS A 88 -3.110 15.489 -1.616 1.00 0.00 C
|
| 717 |
+
ATOM 716 C LYS A 88 -2.423 16.501 -0.703 1.00 0.00 C
|
| 718 |
+
ATOM 717 CB LYS A 88 -4.463 16.034 -2.077 1.00 0.00 C
|
| 719 |
+
ATOM 718 O LYS A 88 -1.663 17.352 -1.171 1.00 0.00 O
|
| 720 |
+
ATOM 719 CG LYS A 88 -4.982 15.399 -3.357 1.00 0.00 C
|
| 721 |
+
ATOM 720 CD LYS A 88 -6.224 16.114 -3.873 1.00 0.00 C
|
| 722 |
+
ATOM 721 CE LYS A 88 -6.717 15.509 -5.181 1.00 0.00 C
|
| 723 |
+
ATOM 722 NZ LYS A 88 -7.925 16.218 -5.700 1.00 0.00 N
|
| 724 |
+
ATOM 723 N GLY A 89 -2.720 16.433 0.569 1.00 0.00 N
|
| 725 |
+
ATOM 724 CA GLY A 89 -2.158 17.383 1.515 1.00 0.00 C
|
| 726 |
+
ATOM 725 C GLY A 89 -0.742 17.037 1.938 1.00 0.00 C
|
| 727 |
+
ATOM 726 O GLY A 89 0.033 17.920 2.313 1.00 0.00 O
|
| 728 |
+
ATOM 727 N SER A 90 -0.481 15.723 1.772 1.00 0.00 N
|
| 729 |
+
ATOM 728 CA SER A 90 0.889 15.352 2.115 1.00 0.00 C
|
| 730 |
+
ATOM 729 C SER A 90 1.807 15.451 0.902 1.00 0.00 C
|
| 731 |
+
ATOM 730 CB SER A 90 0.934 13.934 2.685 1.00 0.00 C
|
| 732 |
+
ATOM 731 O SER A 90 1.503 14.905 -0.160 1.00 0.00 O
|
| 733 |
+
ATOM 732 OG SER A 90 0.759 12.973 1.659 1.00 0.00 O
|
| 734 |
+
ATOM 733 N GLU A 91 2.145 16.655 0.408 1.00 0.00 N
|
| 735 |
+
ATOM 734 CA GLU A 91 3.385 16.923 -0.314 1.00 0.00 C
|
| 736 |
+
ATOM 735 C GLU A 91 4.466 15.909 0.050 1.00 0.00 C
|
| 737 |
+
ATOM 736 CB GLU A 91 3.879 18.343 -0.026 1.00 0.00 C
|
| 738 |
+
ATOM 737 O GLU A 91 5.127 16.042 1.082 1.00 0.00 O
|
| 739 |
+
ATOM 738 CG GLU A 91 3.211 19.412 -0.880 1.00 0.00 C
|
| 740 |
+
ATOM 739 CD GLU A 91 3.851 20.783 -0.734 1.00 0.00 C
|
| 741 |
+
ATOM 740 OE1 GLU A 91 4.795 20.930 0.075 1.00 0.00 O
|
| 742 |
+
ATOM 741 OE2 GLU A 91 3.403 21.719 -1.434 1.00 0.00 O
|
| 743 |
+
ATOM 742 N THR A 92 4.200 14.676 0.256 1.00 0.00 N
|
| 744 |
+
ATOM 743 CA THR A 92 5.257 13.786 0.721 1.00 0.00 C
|
| 745 |
+
ATOM 744 C THR A 92 5.960 13.119 -0.457 1.00 0.00 C
|
| 746 |
+
ATOM 745 CB THR A 92 4.701 12.706 1.669 1.00 0.00 C
|
| 747 |
+
ATOM 746 O THR A 92 5.316 12.744 -1.440 1.00 0.00 O
|
| 748 |
+
ATOM 747 CG2 THR A 92 5.502 12.649 2.966 1.00 0.00 C
|
| 749 |
+
ATOM 748 OG1 THR A 92 3.335 13.007 1.977 1.00 0.00 O
|
| 750 |
+
ATOM 749 N THR A 93 7.224 13.428 -0.651 1.00 0.00 N
|
| 751 |
+
ATOM 750 CA THR A 93 8.370 12.949 -1.415 1.00 0.00 C
|
| 752 |
+
ATOM 751 C THR A 93 8.640 11.476 -1.123 1.00 0.00 C
|
| 753 |
+
ATOM 752 CB THR A 93 9.632 13.776 -1.105 1.00 0.00 C
|
| 754 |
+
ATOM 753 O THR A 93 8.735 11.077 0.040 1.00 0.00 O
|
| 755 |
+
ATOM 754 CG2 THR A 93 10.447 14.031 -2.370 1.00 0.00 C
|
| 756 |
+
ATOM 755 OG1 THR A 93 9.245 15.034 -0.539 1.00 0.00 O
|
| 757 |
+
ATOM 756 N PHE A 94 8.191 10.501 -1.932 1.00 0.00 N
|
| 758 |
+
ATOM 757 CA PHE A 94 8.566 9.092 -1.892 1.00 0.00 C
|
| 759 |
+
ATOM 758 C PHE A 94 9.939 8.880 -2.518 1.00 0.00 C
|
| 760 |
+
ATOM 759 CB PHE A 94 7.521 8.238 -2.617 1.00 0.00 C
|
| 761 |
+
ATOM 760 O PHE A 94 10.193 9.325 -3.639 1.00 0.00 O
|
| 762 |
+
ATOM 761 CG PHE A 94 6.276 7.986 -1.810 1.00 0.00 C
|
| 763 |
+
ATOM 762 CD1 PHE A 94 6.231 6.959 -0.876 1.00 0.00 C
|
| 764 |
+
ATOM 763 CD2 PHE A 94 5.150 8.780 -1.986 1.00 0.00 C
|
| 765 |
+
ATOM 764 CE1 PHE A 94 5.080 6.725 -0.128 1.00 0.00 C
|
| 766 |
+
ATOM 765 CE2 PHE A 94 3.996 8.552 -1.242 1.00 0.00 C
|
| 767 |
+
ATOM 766 CZ PHE A 94 3.963 7.524 -0.314 1.00 0.00 C
|
| 768 |
+
ATOM 767 N MET A 95 11.040 8.692 -1.706 1.00 0.00 N
|
| 769 |
+
ATOM 768 CA MET A 95 12.367 8.266 -2.139 1.00 0.00 C
|
| 770 |
+
ATOM 769 C MET A 95 12.766 6.958 -1.464 1.00 0.00 C
|
| 771 |
+
ATOM 770 CB MET A 95 13.405 9.349 -1.838 1.00 0.00 C
|
| 772 |
+
ATOM 771 O MET A 95 12.615 6.810 -0.251 1.00 0.00 O
|
| 773 |
+
ATOM 772 CG MET A 95 13.274 10.585 -2.712 1.00 0.00 C
|
| 774 |
+
ATOM 773 SD MET A 95 14.901 11.240 -3.251 1.00 0.00 S
|
| 775 |
+
ATOM 774 CE MET A 95 15.355 12.211 -1.787 1.00 0.00 C
|
| 776 |
+
ATOM 775 N CYS A 96 12.925 5.779 -2.208 1.00 0.00 N
|
| 777 |
+
ATOM 776 CA CYS A 96 13.442 4.480 -1.791 1.00 0.00 C
|
| 778 |
+
ATOM 777 C CYS A 96 14.827 4.231 -2.376 1.00 0.00 C
|
| 779 |
+
ATOM 778 CB CYS A 96 12.490 3.363 -2.216 1.00 0.00 C
|
| 780 |
+
ATOM 779 O CYS A 96 15.021 4.333 -3.589 1.00 0.00 O
|
| 781 |
+
ATOM 780 SG CYS A 96 11.059 3.172 -1.129 1.00 0.00 S
|
| 782 |
+
ATOM 781 N GLU A 97 15.908 4.417 -1.651 1.00 0.00 N
|
| 783 |
+
ATOM 782 CA GLU A 97 17.268 4.114 -2.088 1.00 0.00 C
|
| 784 |
+
ATOM 783 C GLU A 97 17.644 2.671 -1.764 1.00 0.00 C
|
| 785 |
+
ATOM 784 CB GLU A 97 18.268 5.076 -1.441 1.00 0.00 C
|
| 786 |
+
ATOM 785 O GLU A 97 18.564 2.113 -2.366 1.00 0.00 O
|
| 787 |
+
ATOM 786 CG GLU A 97 18.472 6.366 -2.222 1.00 0.00 C
|
| 788 |
+
ATOM 787 CD GLU A 97 19.596 7.230 -1.669 1.00 0.00 C
|
| 789 |
+
ATOM 788 OE1 GLU A 97 20.180 6.869 -0.622 1.00 0.00 O
|
| 790 |
+
ATOM 789 OE2 GLU A 97 19.895 8.275 -2.289 1.00 0.00 O
|
| 791 |
+
ATOM 790 N TYR A 98 16.832 1.811 -1.276 1.00 0.00 N
|
| 792 |
+
ATOM 791 CA TYR A 98 17.245 0.456 -0.930 1.00 0.00 C
|
| 793 |
+
ATOM 792 C TYR A 98 16.215 -0.565 -1.399 1.00 0.00 C
|
| 794 |
+
ATOM 793 CB TYR A 98 17.457 0.326 0.581 1.00 0.00 C
|
| 795 |
+
ATOM 794 O TYR A 98 15.009 -0.345 -1.267 1.00 0.00 O
|
| 796 |
+
ATOM 795 CG TYR A 98 18.719 0.991 1.076 1.00 0.00 C
|
| 797 |
+
ATOM 796 CD1 TYR A 98 19.948 0.340 0.998 1.00 0.00 C
|
| 798 |
+
ATOM 797 CD2 TYR A 98 18.685 2.268 1.623 1.00 0.00 C
|
| 799 |
+
ATOM 798 CE1 TYR A 98 21.113 0.946 1.456 1.00 0.00 C
|
| 800 |
+
ATOM 799 CE2 TYR A 98 19.843 2.885 2.083 1.00 0.00 C
|
| 801 |
+
ATOM 800 OH TYR A 98 22.201 2.823 2.449 1.00 0.00 O
|
| 802 |
+
ATOM 801 CZ TYR A 98 21.051 2.218 1.994 1.00 0.00 C
|
| 803 |
+
ATOM 802 N ALA A 99 16.525 -1.509 -2.265 1.00 0.00 N
|
| 804 |
+
ATOM 803 CA ALA A 99 15.848 -2.707 -2.756 1.00 0.00 C
|
| 805 |
+
ATOM 804 C ALA A 99 14.918 -3.286 -1.694 1.00 0.00 C
|
| 806 |
+
ATOM 805 CB ALA A 99 16.870 -3.753 -3.193 1.00 0.00 C
|
| 807 |
+
ATOM 806 O ALA A 99 13.768 -3.622 -1.983 1.00 0.00 O
|
| 808 |
+
ATOM 807 N ASP A 100 15.402 -3.502 -0.474 1.00 0.00 N
|
| 809 |
+
ATOM 808 CA ASP A 100 14.527 -4.114 0.521 1.00 0.00 C
|
| 810 |
+
ATOM 809 C ASP A 100 13.340 -3.208 0.841 1.00 0.00 C
|
| 811 |
+
ATOM 810 CB ASP A 100 15.307 -4.431 1.799 1.00 0.00 C
|
| 812 |
+
ATOM 811 O ASP A 100 12.239 -3.692 1.109 1.00 0.00 O
|
| 813 |
+
ATOM 812 CG ASP A 100 16.234 -5.625 1.648 1.00 0.00 C
|
| 814 |
+
ATOM 813 OD1 ASP A 100 16.062 -6.413 0.694 1.00 0.00 O
|
| 815 |
+
ATOM 814 OD2 ASP A 100 17.142 -5.779 2.493 1.00 0.00 O
|
| 816 |
+
ATOM 815 N GLU A 101 13.409 -1.939 0.751 1.00 0.00 N
|
| 817 |
+
ATOM 816 CA GLU A 101 12.305 -1.021 1.019 1.00 0.00 C
|
| 818 |
+
ATOM 817 C GLU A 101 11.429 -0.837 -0.217 1.00 0.00 C
|
| 819 |
+
ATOM 818 CB GLU A 101 12.835 0.334 1.494 1.00 0.00 C
|
| 820 |
+
ATOM 819 O GLU A 101 10.218 -0.635 -0.101 1.00 0.00 O
|
| 821 |
+
ATOM 820 CG GLU A 101 13.449 0.300 2.886 1.00 0.00 C
|
| 822 |
+
ATOM 821 CD GLU A 101 14.086 1.619 3.292 1.00 0.00 C
|
| 823 |
+
ATOM 822 OE1 GLU A 101 14.082 2.572 2.480 1.00 0.00 O
|
| 824 |
+
ATOM 823 OE2 GLU A 101 14.597 1.700 4.432 1.00 0.00 O
|
| 825 |
+
ATOM 824 N THR A 102 12.046 -0.963 -1.417 1.00 0.00 N
|
| 826 |
+
ATOM 825 CA THR A 102 11.214 -0.975 -2.615 1.00 0.00 C
|
| 827 |
+
ATOM 826 C THR A 102 10.157 -2.071 -2.528 1.00 0.00 C
|
| 828 |
+
ATOM 827 CB THR A 102 12.065 -1.177 -3.883 1.00 0.00 C
|
| 829 |
+
ATOM 828 O THR A 102 8.992 -1.845 -2.860 1.00 0.00 O
|
| 830 |
+
ATOM 829 CG2 THR A 102 11.236 -0.948 -5.142 1.00 0.00 C
|
| 831 |
+
ATOM 830 OG1 THR A 102 13.158 -0.251 -3.869 1.00 0.00 O
|
| 832 |
+
ATOM 831 N ALA A 103 10.629 -3.197 -2.066 1.00 0.00 N
|
| 833 |
+
ATOM 832 CA ALA A 103 9.683 -4.308 -2.015 1.00 0.00 C
|
| 834 |
+
ATOM 833 C ALA A 103 8.489 -3.972 -1.127 1.00 0.00 C
|
| 835 |
+
ATOM 834 CB ALA A 103 10.374 -5.574 -1.515 1.00 0.00 C
|
| 836 |
+
ATOM 835 O ALA A 103 7.344 -4.267 -1.475 1.00 0.00 O
|
| 837 |
+
ATOM 836 N THR A 104 8.816 -3.400 0.072 1.00 0.00 N
|
| 838 |
+
ATOM 837 CA THR A 104 7.735 -3.061 0.990 1.00 0.00 C
|
| 839 |
+
ATOM 838 C THR A 104 6.790 -2.043 0.359 1.00 0.00 C
|
| 840 |
+
ATOM 839 CB THR A 104 8.282 -2.503 2.317 1.00 0.00 C
|
| 841 |
+
ATOM 840 O THR A 104 5.569 -2.177 0.457 1.00 0.00 O
|
| 842 |
+
ATOM 841 CG2 THR A 104 7.164 -2.312 3.337 1.00 0.00 C
|
| 843 |
+
ATOM 842 OG1 THR A 104 9.249 -3.416 2.850 1.00 0.00 O
|
| 844 |
+
ATOM 843 N ILE A 105 7.226 -1.099 -0.299 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA ILE A 105 6.411 -0.046 -0.893 1.00 0.00 C
|
| 846 |
+
ATOM 845 C ILE A 105 5.573 -0.622 -2.032 1.00 0.00 C
|
| 847 |
+
ATOM 846 CB ILE A 105 7.284 1.121 -1.408 1.00 0.00 C
|
| 848 |
+
ATOM 847 O ILE A 105 4.383 -0.321 -2.149 1.00 0.00 O
|
| 849 |
+
ATOM 848 CG1 ILE A 105 7.928 1.865 -0.232 1.00 0.00 C
|
| 850 |
+
ATOM 849 CG2 ILE A 105 6.454 2.076 -2.271 1.00 0.00 C
|
| 851 |
+
ATOM 850 CD1 ILE A 105 9.005 2.859 -0.644 1.00 0.00 C
|
| 852 |
+
ATOM 851 N VAL A 106 6.296 -1.399 -2.910 1.00 0.00 N
|
| 853 |
+
ATOM 852 CA VAL A 106 5.583 -2.052 -4.001 1.00 0.00 C
|
| 854 |
+
ATOM 853 C VAL A 106 4.421 -2.871 -3.443 1.00 0.00 C
|
| 855 |
+
ATOM 854 CB VAL A 106 6.521 -2.955 -4.833 1.00 0.00 C
|
| 856 |
+
ATOM 855 O VAL A 106 3.308 -2.822 -3.971 1.00 0.00 O
|
| 857 |
+
ATOM 856 CG1 VAL A 106 5.713 -3.901 -5.720 1.00 0.00 C
|
| 858 |
+
ATOM 857 CG2 VAL A 106 7.468 -2.105 -5.677 1.00 0.00 C
|
| 859 |
+
ATOM 858 N GLU A 107 4.713 -3.631 -2.427 1.00 0.00 N
|
| 860 |
+
ATOM 859 CA GLU A 107 3.660 -4.446 -1.830 1.00 0.00 C
|
| 861 |
+
ATOM 860 C GLU A 107 2.510 -3.579 -1.326 1.00 0.00 C
|
| 862 |
+
ATOM 861 CB GLU A 107 4.220 -5.296 -0.685 1.00 0.00 C
|
| 863 |
+
ATOM 862 O GLU A 107 1.340 -3.912 -1.527 1.00 0.00 O
|
| 864 |
+
ATOM 863 CG GLU A 107 3.226 -6.302 -0.125 1.00 0.00 C
|
| 865 |
+
ATOM 864 CD GLU A 107 3.804 -7.154 0.996 1.00 0.00 C
|
| 866 |
+
ATOM 865 OE1 GLU A 107 5.007 -7.009 1.309 1.00 0.00 O
|
| 867 |
+
ATOM 866 OE2 GLU A 107 3.046 -7.972 1.563 1.00 0.00 O
|
| 868 |
+
ATOM 867 N PHE A 108 2.851 -2.535 -0.681 1.00 0.00 N
|
| 869 |
+
ATOM 868 CA PHE A 108 1.847 -1.630 -0.136 1.00 0.00 C
|
| 870 |
+
ATOM 869 C PHE A 108 0.992 -1.037 -1.249 1.00 0.00 C
|
| 871 |
+
ATOM 870 CB PHE A 108 2.512 -0.509 0.669 1.00 0.00 C
|
| 872 |
+
ATOM 871 O PHE A 108 -0.237 -1.024 -1.155 1.00 0.00 O
|
| 873 |
+
ATOM 872 CG PHE A 108 1.548 0.534 1.167 1.00 0.00 C
|
| 874 |
+
ATOM 873 CD1 PHE A 108 0.782 0.305 2.304 1.00 0.00 C
|
| 875 |
+
ATOM 874 CD2 PHE A 108 1.409 1.744 0.500 1.00 0.00 C
|
| 876 |
+
ATOM 875 CE1 PHE A 108 -0.111 1.269 2.768 1.00 0.00 C
|
| 877 |
+
ATOM 876 CE2 PHE A 108 0.518 2.711 0.957 1.00 0.00 C
|
| 878 |
+
ATOM 877 CZ PHE A 108 -0.241 2.471 2.091 1.00 0.00 C
|
| 879 |
+
ATOM 878 N LEU A 109 1.646 -0.439 -2.299 1.00 0.00 N
|
| 880 |
+
ATOM 879 CA LEU A 109 0.927 0.133 -3.432 1.00 0.00 C
|
| 881 |
+
ATOM 880 C LEU A 109 0.001 -0.899 -4.065 1.00 0.00 C
|
| 882 |
+
ATOM 881 CB LEU A 109 1.911 0.664 -4.478 1.00 0.00 C
|
| 883 |
+
ATOM 882 O LEU A 109 -1.142 -0.586 -4.409 1.00 0.00 O
|
| 884 |
+
ATOM 883 CG LEU A 109 2.670 1.939 -4.109 1.00 0.00 C
|
| 885 |
+
ATOM 884 CD1 LEU A 109 3.755 2.227 -5.142 1.00 0.00 C
|
| 886 |
+
ATOM 885 CD2 LEU A 109 1.710 3.118 -3.991 1.00 0.00 C
|
| 887 |
+
ATOM 886 N ASN A 110 0.485 -2.179 -4.178 1.00 0.00 N
|
| 888 |
+
ATOM 887 CA ASN A 110 -0.321 -3.248 -4.758 1.00 0.00 C
|
| 889 |
+
ATOM 888 C ASN A 110 -1.568 -3.524 -3.923 1.00 0.00 C
|
| 890 |
+
ATOM 889 CB ASN A 110 0.509 -4.524 -4.911 1.00 0.00 C
|
| 891 |
+
ATOM 890 O ASN A 110 -2.642 -3.784 -4.470 1.00 0.00 O
|
| 892 |
+
ATOM 891 CG ASN A 110 1.398 -4.499 -6.139 1.00 0.00 C
|
| 893 |
+
ATOM 892 ND2 ASN A 110 2.523 -5.201 -6.072 1.00 0.00 N
|
| 894 |
+
ATOM 893 OD1 ASN A 110 1.075 -3.854 -7.140 1.00 0.00 O
|
| 895 |
+
ATOM 894 N ARG A 111 -1.426 -3.511 -2.660 1.00 0.00 N
|
| 896 |
+
ATOM 895 CA ARG A 111 -2.589 -3.723 -1.805 1.00 0.00 C
|
| 897 |
+
ATOM 896 C ARG A 111 -3.639 -2.639 -2.028 1.00 0.00 C
|
| 898 |
+
ATOM 897 CB ARG A 111 -2.175 -3.756 -0.332 1.00 0.00 C
|
| 899 |
+
ATOM 898 O ARG A 111 -4.835 -2.931 -2.096 1.00 0.00 O
|
| 900 |
+
ATOM 899 CG ARG A 111 -1.468 -5.038 0.080 1.00 0.00 C
|
| 901 |
+
ATOM 900 CD ARG A 111 -1.174 -5.064 1.574 1.00 0.00 C
|
| 902 |
+
ATOM 901 NE ARG A 111 -0.243 -6.133 1.920 1.00 0.00 N
|
| 903 |
+
ATOM 902 NH1 ARG A 111 -0.375 -5.790 4.202 1.00 0.00 N
|
| 904 |
+
ATOM 903 NH2 ARG A 111 0.971 -7.445 3.364 1.00 0.00 N
|
| 905 |
+
ATOM 904 CZ ARG A 111 0.116 -6.454 3.161 1.00 0.00 C
|
| 906 |
+
ATOM 905 N TRP A 112 -3.161 -1.484 -2.267 1.00 0.00 N
|
| 907 |
+
ATOM 906 CA TRP A 112 -4.077 -0.364 -2.464 1.00 0.00 C
|
| 908 |
+
ATOM 907 C TRP A 112 -4.750 -0.445 -3.830 1.00 0.00 C
|
| 909 |
+
ATOM 908 CB TRP A 112 -3.336 0.968 -2.324 1.00 0.00 C
|
| 910 |
+
ATOM 909 O TRP A 112 -5.940 -0.151 -3.961 1.00 0.00 O
|
| 911 |
+
ATOM 910 CG TRP A 112 -3.306 1.504 -0.924 1.00 0.00 C
|
| 912 |
+
ATOM 911 CD1 TRP A 112 -2.271 1.427 -0.034 1.00 0.00 C
|
| 913 |
+
ATOM 912 CD2 TRP A 112 -4.363 2.195 -0.252 1.00 0.00 C
|
| 914 |
+
ATOM 913 CE2 TRP A 112 -3.899 2.510 1.045 1.00 0.00 C
|
| 915 |
+
ATOM 914 CE3 TRP A 112 -5.659 2.580 -0.620 1.00 0.00 C
|
| 916 |
+
ATOM 915 NE1 TRP A 112 -2.620 2.030 1.151 1.00 0.00 N
|
| 917 |
+
ATOM 916 CH2 TRP A 112 -5.949 3.558 1.589 1.00 0.00 C
|
| 918 |
+
ATOM 917 CZ2 TRP A 112 -4.686 3.193 1.975 1.00 0.00 C
|
| 919 |
+
ATOM 918 CZ3 TRP A 112 -6.441 3.259 0.307 1.00 0.00 C
|
| 920 |
+
ATOM 919 N ILE A 113 -3.912 -0.704 -4.747 1.00 0.00 N
|
| 921 |
+
ATOM 920 CA ILE A 113 -4.466 -0.865 -6.087 1.00 0.00 C
|
| 922 |
+
ATOM 921 C ILE A 113 -5.583 -1.906 -6.063 1.00 0.00 C
|
| 923 |
+
ATOM 922 CB ILE A 113 -3.376 -1.272 -7.105 1.00 0.00 C
|
| 924 |
+
ATOM 923 O ILE A 113 -6.674 -1.667 -6.586 1.00 0.00 O
|
| 925 |
+
ATOM 924 CG1 ILE A 113 -2.463 -0.081 -7.414 1.00 0.00 C
|
| 926 |
+
ATOM 925 CG2 ILE A 113 -4.011 -1.824 -8.385 1.00 0.00 C
|
| 927 |
+
ATOM 926 CD1 ILE A 113 -1.223 -0.443 -8.220 1.00 0.00 C
|
| 928 |
+
ATOM 927 N THR A 114 -5.331 -3.047 -5.358 1.00 0.00 N
|
| 929 |
+
ATOM 928 CA THR A 114 -6.320 -4.115 -5.260 1.00 0.00 C
|
| 930 |
+
ATOM 929 C THR A 114 -7.572 -3.628 -4.535 1.00 0.00 C
|
| 931 |
+
ATOM 930 CB THR A 114 -5.746 -5.343 -4.529 1.00 0.00 C
|
| 932 |
+
ATOM 931 O THR A 114 -8.692 -3.920 -4.957 1.00 0.00 O
|
| 933 |
+
ATOM 932 CG2 THR A 114 -6.790 -6.448 -4.408 1.00 0.00 C
|
| 934 |
+
ATOM 933 OG1 THR A 114 -4.619 -5.843 -5.261 1.00 0.00 O
|
| 935 |
+
ATOM 934 N PHE A 115 -7.399 -2.889 -3.540 1.00 0.00 N
|
| 936 |
+
ATOM 935 CA PHE A 115 -8.511 -2.374 -2.752 1.00 0.00 C
|
| 937 |
+
ATOM 936 C PHE A 115 -9.376 -1.435 -3.585 1.00 0.00 C
|
| 938 |
+
ATOM 937 CB PHE A 115 -7.997 -1.647 -1.505 1.00 0.00 C
|
| 939 |
+
ATOM 938 O PHE A 115 -10.599 -1.588 -3.632 1.00 0.00 O
|
| 940 |
+
ATOM 939 CG PHE A 115 -9.083 -1.001 -0.689 1.00 0.00 C
|
| 941 |
+
ATOM 940 CD1 PHE A 115 -9.905 -1.766 0.131 1.00 0.00 C
|
| 942 |
+
ATOM 941 CD2 PHE A 115 -9.283 0.373 -0.740 1.00 0.00 C
|
| 943 |
+
ATOM 942 CE1 PHE A 115 -10.911 -1.170 0.888 1.00 0.00 C
|
| 944 |
+
ATOM 943 CE2 PHE A 115 -10.287 0.976 0.014 1.00 0.00 C
|
| 945 |
+
ATOM 944 CZ PHE A 115 -11.100 0.202 0.826 1.00 0.00 C
|
| 946 |
+
ATOM 945 N CYS A 116 -8.721 -0.418 -4.227 1.00 0.00 N
|
| 947 |
+
ATOM 946 CA CYS A 116 -9.449 0.533 -5.058 1.00 0.00 C
|
| 948 |
+
ATOM 947 C CYS A 116 -10.234 -0.184 -6.149 1.00 0.00 C
|
| 949 |
+
ATOM 948 CB CYS A 116 -8.487 1.540 -5.687 1.00 0.00 C
|
| 950 |
+
ATOM 949 O CYS A 116 -11.396 0.142 -6.400 1.00 0.00 O
|
| 951 |
+
ATOM 950 SG CYS A 116 -7.864 2.776 -4.526 1.00 0.00 S
|
| 952 |
+
ATOM 951 N GLN A 117 -9.580 -1.220 -6.775 1.00 0.00 N
|
| 953 |
+
ATOM 952 CA GLN A 117 -10.239 -1.998 -7.818 1.00 0.00 C
|
| 954 |
+
ATOM 953 C GLN A 117 -11.468 -2.719 -7.272 1.00 0.00 C
|
| 955 |
+
ATOM 954 CB GLN A 117 -9.267 -3.008 -8.430 1.00 0.00 C
|
| 956 |
+
ATOM 955 O GLN A 117 -12.508 -2.771 -7.932 1.00 0.00 O
|
| 957 |
+
ATOM 956 CG GLN A 117 -8.201 -2.376 -9.316 1.00 0.00 C
|
| 958 |
+
ATOM 957 CD GLN A 117 -7.160 -3.376 -9.785 1.00 0.00 C
|
| 959 |
+
ATOM 958 NE2 GLN A 117 -6.547 -3.099 -10.930 1.00 0.00 N
|
| 960 |
+
ATOM 959 OE1 GLN A 117 -6.909 -4.387 -9.122 1.00 0.00 O
|
| 961 |
+
ATOM 960 N SER A 118 -11.363 -3.262 -6.044 1.00 0.00 N
|
| 962 |
+
ATOM 961 CA SER A 118 -12.466 -3.992 -5.429 1.00 0.00 C
|
| 963 |
+
ATOM 962 C SER A 118 -13.648 -3.074 -5.145 1.00 0.00 C
|
| 964 |
+
ATOM 963 CB SER A 118 -12.009 -4.664 -4.133 1.00 0.00 C
|
| 965 |
+
ATOM 964 O SER A 118 -14.799 -3.437 -5.398 1.00 0.00 O
|
| 966 |
+
ATOM 965 OG SER A 118 -13.092 -5.320 -3.497 1.00 0.00 O
|
| 967 |
+
ATOM 966 N ILE A 119 -13.355 -1.905 -4.752 1.00 0.00 N
|
| 968 |
+
ATOM 967 CA ILE A 119 -14.408 -0.956 -4.409 1.00 0.00 C
|
| 969 |
+
ATOM 968 C ILE A 119 -15.091 -0.461 -5.682 1.00 0.00 C
|
| 970 |
+
ATOM 969 CB ILE A 119 -13.852 0.237 -3.600 1.00 0.00 C
|
| 971 |
+
ATOM 970 O ILE A 119 -16.320 -0.381 -5.743 1.00 0.00 O
|
| 972 |
+
ATOM 971 CG1 ILE A 119 -13.358 -0.233 -2.227 1.00 0.00 C
|
| 973 |
+
ATOM 972 CG2 ILE A 119 -14.912 1.332 -3.455 1.00 0.00 C
|
| 974 |
+
ATOM 973 CD1 ILE A 119 -12.745 0.872 -1.378 1.00 0.00 C
|
| 975 |
+
ATOM 974 N ILE A 120 -14.281 -0.107 -6.649 1.00 0.00 N
|
| 976 |
+
ATOM 975 CA ILE A 120 -14.817 0.366 -7.921 1.00 0.00 C
|
| 977 |
+
ATOM 976 C ILE A 120 -15.747 -0.689 -8.514 1.00 0.00 C
|
| 978 |
+
ATOM 977 CB ILE A 120 -13.687 0.707 -8.918 1.00 0.00 C
|
| 979 |
+
ATOM 978 O ILE A 120 -16.807 -0.361 -9.053 1.00 0.00 O
|
| 980 |
+
ATOM 979 CG1 ILE A 120 -12.944 1.971 -8.472 1.00 0.00 C
|
| 981 |
+
ATOM 980 CG2 ILE A 120 -14.248 0.874 -10.334 1.00 0.00 C
|
| 982 |
+
ATOM 981 CD1 ILE A 120 -11.637 2.215 -9.213 1.00 0.00 C
|
| 983 |
+
ATOM 982 N SER A 121 -15.388 -1.996 -8.298 1.00 0.00 N
|
| 984 |
+
ATOM 983 CA SER A 121 -16.188 -3.083 -8.854 1.00 0.00 C
|
| 985 |
+
ATOM 984 C SER A 121 -17.538 -3.190 -8.151 1.00 0.00 C
|
| 986 |
+
ATOM 985 CB SER A 121 -15.440 -4.412 -8.744 1.00 0.00 C
|
| 987 |
+
ATOM 986 O SER A 121 -18.502 -3.705 -8.722 1.00 0.00 O
|
| 988 |
+
ATOM 987 OG SER A 121 -15.423 -4.870 -7.403 1.00 0.00 O
|
| 989 |
+
ATOM 988 N THR A 122 -17.517 -2.714 -6.887 1.00 0.00 N
|
| 990 |
+
ATOM 989 CA THR A 122 -18.756 -2.827 -6.124 1.00 0.00 C
|
| 991 |
+
ATOM 990 C THR A 122 -19.653 -1.617 -6.368 1.00 0.00 C
|
| 992 |
+
ATOM 991 CB THR A 122 -18.473 -2.964 -4.616 1.00 0.00 C
|
| 993 |
+
ATOM 992 O THR A 122 -20.828 -1.624 -5.995 1.00 0.00 O
|
| 994 |
+
ATOM 993 CG2 THR A 122 -17.626 -4.198 -4.325 1.00 0.00 C
|
| 995 |
+
ATOM 994 OG1 THR A 122 -17.773 -1.799 -4.160 1.00 0.00 O
|
| 996 |
+
ATOM 995 N LEU A 123 -19.070 -0.643 -6.958 1.00 0.00 N
|
| 997 |
+
ATOM 996 CA LEU A 123 -19.823 0.573 -7.239 1.00 0.00 C
|
| 998 |
+
ATOM 997 C LEU A 123 -20.512 0.486 -8.595 1.00 0.00 C
|
| 999 |
+
ATOM 998 CB LEU A 123 -18.901 1.795 -7.199 1.00 0.00 C
|
| 1000 |
+
ATOM 999 O LEU A 123 -21.650 0.936 -8.749 1.00 0.00 O
|
| 1001 |
+
ATOM 1000 CG LEU A 123 -18.343 2.180 -5.828 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 CD1 LEU A 123 -17.247 3.230 -5.977 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 CD2 LEU A 123 -19.457 2.688 -4.920 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 OXT LEU A 123 -19.532 -0.057 -9.010 1.00 0.00 O
|
| 1005 |
+
TER 1004 LEU A 123
|
| 1006 |
+
END
|
1m48/1m48_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1oz0/1oz0_ligand.mol2
ADDED
|
@@ -0,0 +1,194 @@
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|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1oz0_ligand
|
| 7 |
+
87 91 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 OE1 70.7350 55.3660 61.0270 O.co2 1 MS1 -0.5690
|
| 14 |
+
2 CD 70.3660 56.3860 61.6270 C.2 1 MS1 0.0350
|
| 15 |
+
3 OE2 71.2080 57.3750 62.0510 O.co2 1 MS1 -0.5690
|
| 16 |
+
4 CG 68.9010 56.6610 62.0000 C.3 1 MS1 0.0038
|
| 17 |
+
5 CB 68.8790 57.7970 63.0230 C.3 1 MS1 -0.0064
|
| 18 |
+
6 CA 67.5490 58.3480 63.6780 C.3 1 MS1 0.0951
|
| 19 |
+
7 N 66.2460 57.7860 63.1990 N.am 1 MS1 -0.2729
|
| 20 |
+
8 C17 65.7040 57.0160 64.1660 C.2 1 MS1 0.1951
|
| 21 |
+
9 O17 66.3670 56.8190 65.2150 O.2 1 MS1 -0.3919
|
| 22 |
+
10 C14 64.3230 56.4530 64.0310 C.ar 1 MS1 0.0339
|
| 23 |
+
11 C13 63.6690 55.6750 65.0240 C.ar 1 MS1 -0.0554
|
| 24 |
+
12 C12 62.3260 55.2210 64.8610 C.ar 1 MS1 -0.0347
|
| 25 |
+
13 C11 61.5320 55.4880 63.6870 C.ar 1 MS1 0.0761
|
| 26 |
+
14 C16 62.2370 56.2710 62.6760 C.ar 1 MS1 -0.0347
|
| 27 |
+
15 C15 63.5700 56.7480 62.8310 C.ar 1 MS1 -0.0554
|
| 28 |
+
16 N10 60.0530 54.9640 63.5710 N.am 1 MS1 -0.2063
|
| 29 |
+
17 C42 59.0640 55.1840 64.4350 C.2 1 MS1 0.2223
|
| 30 |
+
18 O42 57.8530 54.9210 64.2710 O.2 1 MS1 -0.3803
|
| 31 |
+
19 C2P 59.3260 55.8970 65.7600 C.2 1 MS1 0.0164
|
| 32 |
+
20 C3P 59.2690 55.9580 67.1520 C.2 1 MS1 -0.0122
|
| 33 |
+
21 C4P 59.5100 56.7350 68.3510 C.2 1 MS1 0.1115
|
| 34 |
+
22 C5P 60.2080 57.9690 68.3840 C.2 1 MS1 0.1098
|
| 35 |
+
23 N7 60.9540 58.0070 69.5890 N.2 1 MS1 -0.2941
|
| 36 |
+
24 C8 60.6240 56.7880 70.1140 C.2 1 MS1 0.1123
|
| 37 |
+
25 N9 59.7680 55.9590 69.3920 N.pl3 1 MS1 -0.2038
|
| 38 |
+
26 C1 59.1820 54.6310 69.6190 C.3 1 MS1 0.2016
|
| 39 |
+
27 O1 58.2810 54.8140 70.6950 O.3 1 MS1 -0.3358
|
| 40 |
+
28 C4 58.9580 54.1220 71.7120 C.3 1 MS1 0.1183
|
| 41 |
+
29 C5 59.2000 54.9910 72.9270 C.3 1 MS1 0.1072
|
| 42 |
+
30 O6 60.6560 55.1670 73.0220 O.3 1 MS1 -0.2734
|
| 43 |
+
31 P 61.3890 55.7650 74.3250 P.3 1 MS1 0.2008
|
| 44 |
+
32 O9 60.3240 56.6410 75.1480 O.co2 1 MS1 -0.5537
|
| 45 |
+
33 O8 61.9360 54.5580 75.2450 O.co2 1 MS1 -0.5537
|
| 46 |
+
34 O7 62.6040 56.7070 73.8510 O.co2 1 MS1 -0.5537
|
| 47 |
+
35 C3 60.3680 53.7540 71.2470 C.3 1 MS1 0.1150
|
| 48 |
+
36 O3 60.7240 52.4650 71.7230 O.3 1 MS1 -0.3864
|
| 49 |
+
37 C2 60.3470 53.7290 69.7510 C.3 1 MS1 0.1393
|
| 50 |
+
38 O2 60.1040 52.5110 69.0490 O.3 1 MS1 -0.3835
|
| 51 |
+
39 C6 60.1970 59.0910 67.3490 C.2 1 MS1 0.1979
|
| 52 |
+
40 O62 59.2910 59.2230 66.5580 O.2 1 MS1 -0.3937
|
| 53 |
+
41 N1 61.1910 59.9650 67.2650 N.am 1 MS1 -0.3027
|
| 54 |
+
42 C9 59.6820 54.1760 62.3310 C.3 1 MS1 0.1012
|
| 55 |
+
43 C6F 60.1610 54.6870 60.9810 C.ar 1 MS1 0.0507
|
| 56 |
+
44 N5F 59.5580 55.7720 60.4770 N.ar 1 MS1 -0.2884
|
| 57 |
+
45 C4A 59.8860 56.2710 59.3040 C.ar 1 MS1 0.1186
|
| 58 |
+
46 C8A 60.9560 55.6710 58.4900 C.ar 1 MS1 0.0252
|
| 59 |
+
47 N1F 61.3020 56.2430 57.1930 N.2 1 MS1 -0.3012
|
| 60 |
+
48 C2F 60.6830 57.2910 56.7190 C.2 1 MS1 0.2331
|
| 61 |
+
49 N2F 61.0470 57.7940 55.4910 N.pl3 1 MS1 -0.2797
|
| 62 |
+
50 N3F 59.6120 57.9510 57.4640 N.am 1 MS1 -0.1761
|
| 63 |
+
51 C4F 59.1820 57.5180 58.6980 C.2 1 MS1 0.2496
|
| 64 |
+
52 O4F 58.2740 58.1490 59.2400 O.2 1 MS1 -0.3820
|
| 65 |
+
53 C8F 61.6260 54.5380 59.0110 C.ar 1 MS1 -0.0428
|
| 66 |
+
54 C7F 61.2230 54.0180 60.2770 C.ar 1 MS1 -0.0355
|
| 67 |
+
55 C 67.5450 59.8940 63.6650 C.2 1 MS1 0.0601
|
| 68 |
+
56 O 66.6990 60.5940 63.0660 O.co2 1 MS1 -0.5666
|
| 69 |
+
57 OT 68.5890 60.4140 64.4000 O.co2 1 MS1 -0.5666
|
| 70 |
+
58 H1 68.4509 55.7571 62.4363 H 1 MS1 0.0432
|
| 71 |
+
59 H2 68.3364 56.9555 61.1031 H 1 MS1 0.0432
|
| 72 |
+
60 H3 69.3510 58.6584 62.5278 H 1 MS1 0.0323
|
| 73 |
+
61 H4 69.5112 57.4629 63.8589 H 1 MS1 0.0323
|
| 74 |
+
62 H5 67.6090 58.0506 64.7353 H 1 MS1 0.0726
|
| 75 |
+
63 H6 65.8400 57.9552 62.3009 H 1 MS1 0.1863
|
| 76 |
+
64 H7 64.2052 55.4192 65.9307 H 1 MS1 0.0630
|
| 77 |
+
65 H8 61.8786 54.6445 65.6626 H 1 MS1 0.0518
|
| 78 |
+
66 H9 61.7157 56.5026 61.7542 H 1 MS1 0.0518
|
| 79 |
+
67 H10 64.0246 57.3374 62.0429 H 1 MS1 0.0630
|
| 80 |
+
68 H11 59.7970 56.8352 65.4703 H 1 MS1 0.0640
|
| 81 |
+
69 H12 58.8667 55.0018 67.4834 H 1 MS1 0.0751
|
| 82 |
+
70 H13 61.0223 56.4717 71.0769 H 1 MS1 0.1305
|
| 83 |
+
71 H14 58.5991 54.3009 68.7465 H 1 MS1 0.1007
|
| 84 |
+
72 H15 58.3852 53.2237 71.9858 H 1 MS1 0.0650
|
| 85 |
+
73 H16 58.8159 54.4971 73.8317 H 1 MS1 0.0639
|
| 86 |
+
74 H17 58.7054 55.9657 72.8033 H 1 MS1 0.0639
|
| 87 |
+
75 H18 61.0927 54.4983 71.6088 H 1 MS1 0.0648
|
| 88 |
+
76 H19 60.1091 51.8236 71.3869 H 1 MS1 0.2100
|
| 89 |
+
77 H20 61.2716 54.1676 69.3477 H 1 MS1 0.0677
|
| 90 |
+
78 H21 60.7744 51.8771 69.2755 H 1 MS1 0.2101
|
| 91 |
+
79 H22 61.1613 60.6915 66.5785 H 1 MS1 0.1800
|
| 92 |
+
80 H23 61.9702 59.8975 67.8881 H 1 MS1 0.1800
|
| 93 |
+
81 H24 58.5837 54.1304 62.2907 H 1 MS1 0.0766
|
| 94 |
+
82 H25 60.0868 53.1610 62.4571 H 1 MS1 0.0766
|
| 95 |
+
83 H26 61.7994 57.3422 54.9518 H 1 MS1 0.1904
|
| 96 |
+
84 H27 60.5671 58.6224 55.1110 H 1 MS1 0.1904
|
| 97 |
+
85 H28 59.1722 58.7527 57.0591 H 1 MS1 0.2519
|
| 98 |
+
86 H29 62.4329 54.0726 58.4565 H 1 MS1 0.0648
|
| 99 |
+
87 H30 61.7040 53.1422 60.6974 H 1 MS1 0.0659
|
| 100 |
+
@<TRIPOS>BOND
|
| 101 |
+
1 1 2 ar
|
| 102 |
+
2 2 3 ar
|
| 103 |
+
3 2 4 1
|
| 104 |
+
4 4 5 1
|
| 105 |
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5 5 6 1
|
| 106 |
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6 6 7 1
|
| 107 |
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7 6 55 1
|
| 108 |
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8 7 8 am
|
| 109 |
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9 8 9 2
|
| 110 |
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10 8 10 1
|
| 111 |
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11 10 11 ar
|
| 112 |
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12 10 15 ar
|
| 113 |
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13 11 12 ar
|
| 114 |
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14 12 13 ar
|
| 115 |
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15 13 14 ar
|
| 116 |
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16 13 16 1
|
| 117 |
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17 14 15 ar
|
| 118 |
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18 16 17 am
|
| 119 |
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|
| 120 |
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20 17 18 2
|
| 121 |
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21 17 19 1
|
| 122 |
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22 19 20 2
|
| 123 |
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23 20 21 1
|
| 124 |
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|
| 125 |
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|
| 126 |
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|
| 127 |
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|
| 128 |
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28 23 24 2
|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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34 28 29 1
|
| 135 |
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35 28 35 1
|
| 136 |
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36 29 30 1
|
| 137 |
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37 30 31 1
|
| 138 |
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38 31 32 ar
|
| 139 |
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39 31 33 ar
|
| 140 |
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40 31 34 ar
|
| 141 |
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41 35 36 1
|
| 142 |
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42 35 37 1
|
| 143 |
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43 37 38 1
|
| 144 |
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44 39 40 2
|
| 145 |
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45 39 41 am
|
| 146 |
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46 42 43 1
|
| 147 |
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47 43 44 ar
|
| 148 |
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48 43 54 ar
|
| 149 |
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49 44 45 ar
|
| 150 |
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50 45 46 ar
|
| 151 |
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51 45 51 1
|
| 152 |
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52 46 47 1
|
| 153 |
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53 46 53 ar
|
| 154 |
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54 47 48 2
|
| 155 |
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55 48 49 1
|
| 156 |
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56 48 50 am
|
| 157 |
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57 50 51 am
|
| 158 |
+
58 51 52 2
|
| 159 |
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59 53 54 ar
|
| 160 |
+
60 55 56 ar
|
| 161 |
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61 55 57 ar
|
| 162 |
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62 4 58 1
|
| 163 |
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63 4 59 1
|
| 164 |
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64 5 60 1
|
| 165 |
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65 5 61 1
|
| 166 |
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66 6 62 1
|
| 167 |
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67 7 63 1
|
| 168 |
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68 11 64 1
|
| 169 |
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69 12 65 1
|
| 170 |
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70 14 66 1
|
| 171 |
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71 15 67 1
|
| 172 |
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72 19 68 1
|
| 173 |
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73 20 69 1
|
| 174 |
+
74 24 70 1
|
| 175 |
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75 26 71 1
|
| 176 |
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76 28 72 1
|
| 177 |
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77 29 73 1
|
| 178 |
+
78 29 74 1
|
| 179 |
+
79 35 75 1
|
| 180 |
+
80 36 76 1
|
| 181 |
+
81 37 77 1
|
| 182 |
+
82 38 78 1
|
| 183 |
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83 41 79 1
|
| 184 |
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84 41 80 1
|
| 185 |
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85 42 81 1
|
| 186 |
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86 42 82 1
|
| 187 |
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87 49 83 1
|
| 188 |
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88 49 84 1
|
| 189 |
+
89 50 85 1
|
| 190 |
+
90 53 86 1
|
| 191 |
+
91 54 87 1
|
| 192 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 193 |
+
1 MS1 1
|
| 194 |
+
|
1oz0/1oz0_ligand.sdf
ADDED
|
@@ -0,0 +1,192 @@
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|
| 1 |
+
1oz0_ligand
|
| 2 |
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-I-interpret-
|
| 3 |
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|
| 4 |
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| 117 |
+
19 20 2 0 0 0
|
| 118 |
+
20 21 1 0 0 0
|
| 119 |
+
21 22 4 0 0 0
|
| 120 |
+
21 25 4 0 0 0
|
| 121 |
+
22 23 4 0 0 0
|
| 122 |
+
22 39 1 0 0 0
|
| 123 |
+
23 24 4 0 0 0
|
| 124 |
+
24 25 4 0 0 0
|
| 125 |
+
25 26 1 0 0 0
|
| 126 |
+
26 27 1 0 0 0
|
| 127 |
+
26 37 1 0 0 0
|
| 128 |
+
27 28 1 0 0 0
|
| 129 |
+
28 29 1 0 0 0
|
| 130 |
+
28 35 1 0 0 0
|
| 131 |
+
29 30 1 0 0 0
|
| 132 |
+
30 31 1 0 0 0
|
| 133 |
+
31 32 2 0 0 0
|
| 134 |
+
31 33 1 0 0 0
|
| 135 |
+
31 34 1 0 0 0
|
| 136 |
+
35 36 1 0 0 0
|
| 137 |
+
35 37 1 0 0 0
|
| 138 |
+
37 38 1 0 0 0
|
| 139 |
+
39 40 2 0 0 0
|
| 140 |
+
39 41 1 0 0 0
|
| 141 |
+
42 43 1 0 0 0
|
| 142 |
+
43 44 4 0 0 0
|
| 143 |
+
43 54 4 0 0 0
|
| 144 |
+
44 45 4 0 0 0
|
| 145 |
+
45 46 4 0 0 0
|
| 146 |
+
45 51 1 0 0 0
|
| 147 |
+
46 47 1 0 0 0
|
| 148 |
+
46 53 4 0 0 0
|
| 149 |
+
47 48 2 0 0 0
|
| 150 |
+
48 49 1 0 0 0
|
| 151 |
+
48 50 1 0 0 0
|
| 152 |
+
50 51 1 0 0 0
|
| 153 |
+
51 52 2 0 0 0
|
| 154 |
+
53 54 4 0 0 0
|
| 155 |
+
55 56 2 0 0 0
|
| 156 |
+
55 57 1 0 0 0
|
| 157 |
+
3 58 1 0 0 0
|
| 158 |
+
4 59 1 0 0 0
|
| 159 |
+
4 60 1 0 0 0
|
| 160 |
+
5 61 1 0 0 0
|
| 161 |
+
5 62 1 0 0 0
|
| 162 |
+
6 63 1 0 0 0
|
| 163 |
+
7 64 1 0 0 0
|
| 164 |
+
11 65 1 0 0 0
|
| 165 |
+
12 66 1 0 0 0
|
| 166 |
+
14 67 1 0 0 0
|
| 167 |
+
15 68 1 0 0 0
|
| 168 |
+
19 69 1 0 0 0
|
| 169 |
+
20 70 1 0 0 0
|
| 170 |
+
24 71 1 0 0 0
|
| 171 |
+
26 72 1 0 0 0
|
| 172 |
+
28 73 1 0 0 0
|
| 173 |
+
29 74 1 0 0 0
|
| 174 |
+
29 75 1 0 0 0
|
| 175 |
+
33 76 1 0 0 0
|
| 176 |
+
34 77 1 0 0 0
|
| 177 |
+
35 78 1 0 0 0
|
| 178 |
+
36 79 1 0 0 0
|
| 179 |
+
37 80 1 0 0 0
|
| 180 |
+
38 81 1 0 0 0
|
| 181 |
+
41 82 1 0 0 0
|
| 182 |
+
41 83 1 0 0 0
|
| 183 |
+
42 84 1 0 0 0
|
| 184 |
+
42 85 1 0 0 0
|
| 185 |
+
49 86 1 0 0 0
|
| 186 |
+
49 87 1 0 0 0
|
| 187 |
+
50 88 1 0 0 0
|
| 188 |
+
53 89 1 0 0 0
|
| 189 |
+
54 90 1 0 0 0
|
| 190 |
+
57 91 1 0 0 0
|
| 191 |
+
M END
|
| 192 |
+
$$$$
|
1oz0/1oz0_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1oz0/1oz0_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1rne/1rne_ligand.mol2
ADDED
|
@@ -0,0 +1,246 @@
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1rne_ligand
|
| 7 |
+
114 116 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CS1 9.1160 16.0980 59.0500 C.3 1 C60 0.0796
|
| 14 |
+
2 CS2 7.8530 16.9150 59.3700 C.3 1 C60 -0.0405
|
| 15 |
+
3 CS3 8.7990 15.0250 57.9910 C.3 1 C60 -0.0405
|
| 16 |
+
4 CS4 10.2730 16.9410 58.5040 C.3 1 C60 -0.0405
|
| 17 |
+
5 CNF 9.8840 16.5330 61.7090 C.3 1 C60 0.0876
|
| 18 |
+
6 CAF 10.5650 15.8190 62.8580 C.3 1 C60 0.0776
|
| 19 |
+
7 CBF 11.2310 16.8380 63.6810 C.3 1 C60 0.0021
|
| 20 |
+
8 C1F 12.3950 17.4700 62.9910 C.ar 1 C60 -0.0405
|
| 21 |
+
9 C2F 12.1620 18.6860 62.4280 C.ar 1 C60 -0.0602
|
| 22 |
+
10 C3F 13.2060 19.3510 61.7750 C.ar 1 C60 -0.0686
|
| 23 |
+
11 C4F 14.5050 18.7940 61.7260 C.ar 1 C60 -0.0687
|
| 24 |
+
12 C5F 14.7640 17.5730 62.3190 C.ar 1 C60 -0.0686
|
| 25 |
+
13 C6F 13.7010 16.9050 62.9720 C.ar 1 C60 -0.0602
|
| 26 |
+
14 CF 9.6000 15.3690 63.8630 C.2 1 C60 0.1849
|
| 27 |
+
15 CAH 9.1070 13.6870 65.4460 C.3 1 C60 0.1367
|
| 28 |
+
16 CBH 8.1770 12.5680 64.9110 C.3 1 C60 0.0145
|
| 29 |
+
17 C1H 6.8770 12.2330 65.6820 C.2 1 C60 -0.0027
|
| 30 |
+
18 C2H 5.6480 12.7740 65.5600 C.2 1 C60 0.0291
|
| 31 |
+
19 C3H 5.5210 11.1890 67.0860 C.2 1 C60 0.0907
|
| 32 |
+
20 CH 10.0840 13.1450 66.4600 C.2 1 C60 0.2034
|
| 33 |
+
21 CAC 10.9580 13.6050 68.7020 C.3 1 C60 0.0683
|
| 34 |
+
22 CBC 11.5650 14.8660 69.2410 C.3 1 C60 -0.0246
|
| 35 |
+
23 C1C 12.3190 15.4980 68.1170 C.3 1 C60 -0.0389
|
| 36 |
+
24 C2C 13.1700 16.6640 68.6050 C.3 1 C60 -0.0501
|
| 37 |
+
25 C3C 13.8010 17.2940 67.3620 C.3 1 C60 -0.0528
|
| 38 |
+
26 C4C 14.8180 16.3160 66.7630 C.3 1 C60 -0.0530
|
| 39 |
+
27 C5C 14.2450 14.9070 66.5540 C.3 1 C60 -0.0528
|
| 40 |
+
28 C6C 13.2460 14.4230 67.6390 C.3 1 C60 -0.0501
|
| 41 |
+
29 CC 10.2730 12.9040 69.8880 C.3 1 C60 0.0804
|
| 42 |
+
30 CNV 9.5990 11.6040 69.4900 C.3 1 C60 -0.0047
|
| 43 |
+
31 CAV 9.4900 10.6970 70.6930 C.3 1 C60 0.0533
|
| 44 |
+
32 CBV 8.3540 9.6780 70.5370 C.3 1 C60 -0.0269
|
| 45 |
+
33 C1V 8.6710 8.5120 71.3910 C.3 1 C60 -0.0603
|
| 46 |
+
34 C2V 7.0380 10.1740 71.0900 C.3 1 C60 -0.0603
|
| 47 |
+
35 CV 10.7830 9.9610 70.9650 C.2 1 C60 0.1794
|
| 48 |
+
36 C1T 12.0110 8.9910 72.9110 C.3 1 C60 0.0309
|
| 49 |
+
37 C2T 13.3710 9.5010 72.6680 C.3 1 C60 -0.0330
|
| 50 |
+
38 C3T 14.2550 8.5750 73.4820 C.3 1 C60 -0.0541
|
| 51 |
+
39 C4T 15.6900 8.7540 72.9610 C.3 1 C60 -0.0652
|
| 52 |
+
40 SS 9.7080 15.3800 60.4890 S.o2 1 C60 -0.0237
|
| 53 |
+
41 OS1 10.9360 14.7290 60.1540 O.2 1 C60 -0.1737
|
| 54 |
+
42 OS2 8.8400 14.4200 60.9770 O.2 1 C60 -0.1737
|
| 55 |
+
43 OF 8.6780 16.0960 64.1250 O.2 1 C60 -0.3964
|
| 56 |
+
44 OH 10.7220 12.0980 66.2910 O.2 1 C60 -0.3944
|
| 57 |
+
45 OC 9.3960 13.7580 70.6190 O.3 1 C60 -0.3894
|
| 58 |
+
46 OV 11.5020 9.6090 70.0400 O.2 1 C60 -0.3968
|
| 59 |
+
47 NH 9.9130 14.2450 64.4430 N.am 1 C60 -0.2640
|
| 60 |
+
48 N1H 6.7750 11.2140 66.6560 N.2 1 C60 -0.3252
|
| 61 |
+
49 N2H 4.8150 12.1090 66.4480 N.pl3 1 C60 -0.2752
|
| 62 |
+
50 NC 10.1340 13.8920 67.5440 N.am 1 C60 -0.2794
|
| 63 |
+
51 NT 10.9780 9.7270 72.2600 N.am 1 C60 -0.2867
|
| 64 |
+
52 H1 7.4715 17.3767 58.4474 H 1 C60 0.0251
|
| 65 |
+
53 H2 8.0997 17.7013 60.0986 H 1 C60 0.0251
|
| 66 |
+
54 H3 7.0844 16.2514 59.7928 H 1 C60 0.0251
|
| 67 |
+
55 H4 8.4215 15.5103 57.0789 H 1 C60 0.0251
|
| 68 |
+
56 H5 8.0354 14.3371 58.3831 H 1 C60 0.0251
|
| 69 |
+
57 H6 9.7137 14.4615 57.7548 H 1 C60 0.0251
|
| 70 |
+
58 H7 9.9592 17.4346 57.5724 H 1 C60 0.0251
|
| 71 |
+
59 H8 11.1368 16.2908 58.3015 H 1 C60 0.0251
|
| 72 |
+
60 H9 10.5536 17.7030 59.2461 H 1 C60 0.0251
|
| 73 |
+
61 H10 8.9000 16.9116 62.0229 H 1 C60 0.0529
|
| 74 |
+
62 H11 10.5041 17.3708 61.3575 H 1 C60 0.0529
|
| 75 |
+
63 H12 11.2294 15.0193 62.4988 H 1 C60 0.0577
|
| 76 |
+
64 H13 11.5870 16.3637 64.6075 H 1 C60 0.0454
|
| 77 |
+
65 H14 10.5006 17.6226 63.9279 H 1 C60 0.0454
|
| 78 |
+
66 H15 11.1773 19.1357 62.4845 H 1 C60 0.0557
|
| 79 |
+
67 H16 13.0163 20.3067 61.3000 H 1 C60 0.0599
|
| 80 |
+
68 H17 15.3017 19.3277 61.2206 H 1 C60 0.0559
|
| 81 |
+
69 H18 15.7563 17.1379 62.2848 H 1 C60 0.0599
|
| 82 |
+
70 H19 13.8830 15.9552 63.4617 H 1 C60 0.0557
|
| 83 |
+
71 H20 8.4840 14.4704 65.9023 H 1 C60 0.0817
|
| 84 |
+
72 H21 8.7743 11.6451 64.8720 H 1 C60 0.0420
|
| 85 |
+
73 H22 7.8807 12.8564 63.8917 H 1 C60 0.0420
|
| 86 |
+
74 H23 5.3623 13.5828 64.8890 H 1 C60 0.0729
|
| 87 |
+
75 H24 5.1316 10.5148 67.8474 H 1 C60 0.1199
|
| 88 |
+
76 H25 11.7676 12.9459 68.3554 H 1 C60 0.0582
|
| 89 |
+
77 H26 12.2481 14.6326 70.0710 H 1 C60 0.0291
|
| 90 |
+
78 H27 10.7753 15.5446 69.5958 H 1 C60 0.0291
|
| 91 |
+
79 H28 11.6357 15.8302 67.3216 H 1 C60 0.0302
|
| 92 |
+
80 H29 13.9538 16.3027 69.2869 H 1 C60 0.0268
|
| 93 |
+
81 H30 12.5413 17.4008 69.1264 H 1 C60 0.0268
|
| 94 |
+
82 H31 14.3095 18.2287 67.6409 H 1 C60 0.0265
|
| 95 |
+
83 H32 13.0175 17.5099 66.6208 H 1 C60 0.0265
|
| 96 |
+
84 H33 15.6798 16.2464 67.4430 H 1 C60 0.0265
|
| 97 |
+
85 H34 15.1494 16.7074 65.7899 H 1 C60 0.0265
|
| 98 |
+
86 H35 15.0867 14.1993 66.5289 H 1 C60 0.0265
|
| 99 |
+
87 H36 13.7252 14.8931 65.5847 H 1 C60 0.0265
|
| 100 |
+
88 H37 12.6433 13.6049 67.2177 H 1 C60 0.0268
|
| 101 |
+
89 H38 13.8202 14.0497 68.4998 H 1 C60 0.0268
|
| 102 |
+
90 H39 11.0801 12.6301 70.5834 H 1 C60 0.0618
|
| 103 |
+
91 H40 10.1950 11.1070 68.7104 H 1 C60 0.0318
|
| 104 |
+
92 H41 8.5925 11.8182 69.1014 H 1 C60 0.0318
|
| 105 |
+
93 H42 9.2660 11.3281 71.5656 H 1 C60 0.0541
|
| 106 |
+
94 H43 8.2493 9.3932 69.4797 H 1 C60 0.0322
|
| 107 |
+
95 H44 7.8714 7.7622 71.2993 H 1 C60 0.0234
|
| 108 |
+
96 H45 8.7513 8.8361 72.4391 H 1 C60 0.0234
|
| 109 |
+
97 H46 9.6259 8.0708 71.0694 H 1 C60 0.0234
|
| 110 |
+
98 H47 6.7076 11.0530 70.5171 H 1 C60 0.0234
|
| 111 |
+
99 H48 7.1656 10.4518 72.1466 H 1 C60 0.0234
|
| 112 |
+
100 H49 6.2828 9.3783 71.0087 H 1 C60 0.0234
|
| 113 |
+
101 H50 11.9663 7.9503 72.5576 H 1 C60 0.0520
|
| 114 |
+
102 H51 11.8222 9.0189 73.9943 H 1 C60 0.0520
|
| 115 |
+
103 H52 13.4677 10.5404 73.0150 H 1 C60 0.0285
|
| 116 |
+
104 H53 13.6251 9.4461 71.5992 H 1 C60 0.0285
|
| 117 |
+
105 H54 13.9323 7.5317 73.3503 H 1 C60 0.0263
|
| 118 |
+
106 H55 14.2035 8.8430 74.5476 H 1 C60 0.0263
|
| 119 |
+
107 H56 16.3694 8.0983 73.5253 H 1 C60 0.0230
|
| 120 |
+
108 H57 15.9994 9.8015 73.0911 H 1 C60 0.0230
|
| 121 |
+
109 H58 15.7282 8.4902 71.8938 H 1 C60 0.0230
|
| 122 |
+
110 H59 8.7125 14.0773 70.0415 H 1 C60 0.2099
|
| 123 |
+
111 H60 10.7478 13.7689 64.1664 H 1 C60 0.1884
|
| 124 |
+
112 H61 3.8125 12.2997 66.5877 H 1 C60 0.2361
|
| 125 |
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@<TRIPOS>BOND
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@<TRIPOS>SUBSTRUCTURE
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1 C60 1
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|
1rne/1rne_ligand.sdf
ADDED
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@@ -0,0 +1,234 @@
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| 136 |
+
14 43 2 0 0 0
|
| 137 |
+
47 15 1 0 0 0
|
| 138 |
+
15 20 1 0 0 0
|
| 139 |
+
15 16 1 0 0 0
|
| 140 |
+
16 17 1 0 0 0
|
| 141 |
+
17 48 4 0 0 0
|
| 142 |
+
17 18 4 0 0 0
|
| 143 |
+
18 49 4 0 0 0
|
| 144 |
+
49 19 4 0 0 0
|
| 145 |
+
19 48 4 0 0 0
|
| 146 |
+
20 50 1 0 0 0
|
| 147 |
+
20 44 2 0 0 0
|
| 148 |
+
50 21 1 0 0 0
|
| 149 |
+
21 29 1 0 0 0
|
| 150 |
+
21 22 1 0 0 0
|
| 151 |
+
22 23 1 0 0 0
|
| 152 |
+
23 28 1 0 0 0
|
| 153 |
+
23 24 1 0 0 0
|
| 154 |
+
24 25 1 0 0 0
|
| 155 |
+
25 26 1 0 0 0
|
| 156 |
+
26 27 1 0 0 0
|
| 157 |
+
27 28 1 0 0 0
|
| 158 |
+
29 45 1 0 0 0
|
| 159 |
+
29 30 1 0 0 0
|
| 160 |
+
30 31 1 0 0 0
|
| 161 |
+
31 35 1 0 0 0
|
| 162 |
+
31 32 1 0 0 0
|
| 163 |
+
32 34 1 0 0 0
|
| 164 |
+
32 33 1 0 0 0
|
| 165 |
+
35 51 1 0 0 0
|
| 166 |
+
35 46 2 0 0 0
|
| 167 |
+
51 36 1 0 0 0
|
| 168 |
+
36 37 1 0 0 0
|
| 169 |
+
37 38 1 0 0 0
|
| 170 |
+
38 39 1 0 0 0
|
| 171 |
+
2 52 1 0 0 0
|
| 172 |
+
2 53 1 0 0 0
|
| 173 |
+
2 54 1 0 0 0
|
| 174 |
+
3 55 1 0 0 0
|
| 175 |
+
3 56 1 0 0 0
|
| 176 |
+
3 57 1 0 0 0
|
| 177 |
+
4 58 1 0 0 0
|
| 178 |
+
4 59 1 0 0 0
|
| 179 |
+
4 60 1 0 0 0
|
| 180 |
+
5 61 1 0 0 0
|
| 181 |
+
5 62 1 0 0 0
|
| 182 |
+
6 63 1 0 0 0
|
| 183 |
+
7 64 1 0 0 0
|
| 184 |
+
7 65 1 0 0 0
|
| 185 |
+
9 66 1 0 0 0
|
| 186 |
+
10 67 1 0 0 0
|
| 187 |
+
11 68 1 0 0 0
|
| 188 |
+
12 69 1 0 0 0
|
| 189 |
+
13 70 1 0 0 0
|
| 190 |
+
15 71 1 0 0 0
|
| 191 |
+
16 72 1 0 0 0
|
| 192 |
+
16 73 1 0 0 0
|
| 193 |
+
18 74 1 0 0 0
|
| 194 |
+
19 75 1 0 0 0
|
| 195 |
+
21 76 1 0 0 0
|
| 196 |
+
22 77 1 0 0 0
|
| 197 |
+
22 78 1 0 0 0
|
| 198 |
+
23 79 1 0 0 0
|
| 199 |
+
24 80 1 0 0 0
|
| 200 |
+
24 81 1 0 0 0
|
| 201 |
+
25 82 1 0 0 0
|
| 202 |
+
25 83 1 0 0 0
|
| 203 |
+
26 84 1 0 0 0
|
| 204 |
+
26 85 1 0 0 0
|
| 205 |
+
27 86 1 0 0 0
|
| 206 |
+
27 87 1 0 0 0
|
| 207 |
+
28 88 1 0 0 0
|
| 208 |
+
28 89 1 0 0 0
|
| 209 |
+
29 90 1 0 0 0
|
| 210 |
+
30 91 1 0 0 0
|
| 211 |
+
30 92 1 0 0 0
|
| 212 |
+
31 93 1 0 0 0
|
| 213 |
+
32 94 1 0 0 0
|
| 214 |
+
33 95 1 0 0 0
|
| 215 |
+
33 96 1 0 0 0
|
| 216 |
+
33 97 1 0 0 0
|
| 217 |
+
34 98 1 0 0 0
|
| 218 |
+
34 99 1 0 0 0
|
| 219 |
+
34100 1 0 0 0
|
| 220 |
+
36101 1 0 0 0
|
| 221 |
+
36102 1 0 0 0
|
| 222 |
+
37103 1 0 0 0
|
| 223 |
+
37104 1 0 0 0
|
| 224 |
+
38105 1 0 0 0
|
| 225 |
+
38106 1 0 0 0
|
| 226 |
+
39107 1 0 0 0
|
| 227 |
+
39108 1 0 0 0
|
| 228 |
+
39109 1 0 0 0
|
| 229 |
+
45110 1 0 0 0
|
| 230 |
+
47111 1 0 0 0
|
| 231 |
+
50112 1 0 0 0
|
| 232 |
+
51113 1 0 0 0
|
| 233 |
+
M END
|
| 234 |
+
$$$$
|
1rne/1rne_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1rne/1rne_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1x8j/1x8j_ligand.mol2
ADDED
|
@@ -0,0 +1,121 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
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|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
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|
|
|
|
|
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|
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|
|
|
|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
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|
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|
|
|
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|
|
|
|
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|
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|
|
|
|
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|
|
|
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|
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|
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|
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|
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|
|
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|
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|
|
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1x8j_ligand
|
| 7 |
+
51 54 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 22.9800 -7.5390 41.0900 C.3 1 AOI -0.0448
|
| 14 |
+
2 C2 24.3850 -8.1060 40.7770 C.3 1 AOI -0.0263
|
| 15 |
+
3 C3 25.0090 -8.7760 42.0230 C.3 1 AOI 0.0555
|
| 16 |
+
4 O3 25.3520 -7.7130 42.9430 O.3 1 AOI -0.3918
|
| 17 |
+
5 C4 24.0890 -9.7800 42.6710 C.3 1 AOI -0.0235
|
| 18 |
+
6 C5 22.6790 -9.2060 42.9830 C.3 1 AOI -0.0330
|
| 19 |
+
7 C6 21.7460 -10.2660 43.6460 C.3 1 AOI -0.0494
|
| 20 |
+
8 C7 20.3830 -9.6810 43.9470 C.3 1 AOI -0.0496
|
| 21 |
+
9 C8 19.6740 -9.0990 42.6990 C.3 1 AOI -0.0353
|
| 22 |
+
10 C9 20.5900 -8.0130 42.0410 C.3 1 AOI -0.0326
|
| 23 |
+
11 C10 22.0060 -8.6220 41.6670 C.3 1 AOI -0.0260
|
| 24 |
+
12 C11 19.8580 -7.4110 40.7930 C.3 1 AOI -0.0500
|
| 25 |
+
13 C12 18.4480 -6.8110 41.1350 C.3 1 AOI -0.0423
|
| 26 |
+
14 C13 17.5610 -7.8710 41.8020 C.3 1 AOI 0.0350
|
| 27 |
+
15 C14 18.3140 -8.4700 43.0420 C.3 1 AOI -0.0257
|
| 28 |
+
16 C15 17.1990 -9.3050 43.7140 C.3 1 AOI -0.0351
|
| 29 |
+
17 C16 16.0410 -8.3040 43.7020 C.3 1 AOI 0.0229
|
| 30 |
+
18 C17 16.2940 -7.3780 42.5030 C.2 1 AOI 0.1328
|
| 31 |
+
19 O17 15.6040 -6.4500 42.2020 O.2 1 AOI -0.3322
|
| 32 |
+
20 C18 17.0970 -8.9470 40.7530 C.3 1 AOI -0.0545
|
| 33 |
+
21 C19 21.8310 -9.7350 40.5690 C.3 1 AOI -0.0590
|
| 34 |
+
22 H1 22.5483 -7.1361 40.1620 H 1 AOI 0.0271
|
| 35 |
+
23 H2 23.0834 -6.7298 41.8279 H 1 AOI 0.0271
|
| 36 |
+
24 H3 25.0378 -7.2846 40.4468 H 1 AOI 0.0290
|
| 37 |
+
25 H4 24.2997 -8.8523 39.9734 H 1 AOI 0.0290
|
| 38 |
+
26 H5 25.9265 -9.3021 41.7208 H 1 AOI 0.0593
|
| 39 |
+
27 H6 25.7404 -8.0861 43.7257 H 1 AOI 0.2098
|
| 40 |
+
28 H7 24.5461 -10.1158 43.6135 H 1 AOI 0.0293
|
| 41 |
+
29 H8 23.9747 -10.6383 41.9926 H 1 AOI 0.0293
|
| 42 |
+
30 H9 22.8058 -8.3783 43.6963 H 1 AOI 0.0307
|
| 43 |
+
31 H10 22.2041 -10.6106 44.5848 H 1 AOI 0.0268
|
| 44 |
+
32 H11 21.6275 -11.1186 42.9612 H 1 AOI 0.0268
|
| 45 |
+
33 H12 20.5048 -8.8755 44.6861 H 1 AOI 0.0268
|
| 46 |
+
34 H13 19.7489 -10.4740 44.3700 H 1 AOI 0.0268
|
| 47 |
+
35 H14 19.5097 -9.9148 41.9797 H 1 AOI 0.0305
|
| 48 |
+
36 H15 20.7510 -7.2042 42.7690 H 1 AOI 0.0309
|
| 49 |
+
37 H16 19.7274 -8.2077 40.0459 H 1 AOI 0.0267
|
| 50 |
+
38 H17 20.4853 -6.6119 40.3711 H 1 AOI 0.0267
|
| 51 |
+
39 H18 17.9662 -6.4670 40.2079 H 1 AOI 0.0255
|
| 52 |
+
40 H19 18.5732 -5.9601 41.8207 H 1 AOI 0.0255
|
| 53 |
+
41 H20 18.5549 -7.6471 43.7310 H 1 AOI 0.0294
|
| 54 |
+
42 H21 17.4727 -9.5945 44.7393 H 1 AOI 0.0291
|
| 55 |
+
43 H22 16.9607 -10.2061 43.1298 H 1 AOI 0.0291
|
| 56 |
+
44 H23 16.0275 -7.7240 44.6366 H 1 AOI 0.0487
|
| 57 |
+
45 H24 15.0823 -8.8300 43.5829 H 1 AOI 0.0487
|
| 58 |
+
46 H25 16.5805 -8.4479 39.9198 H 1 AOI 0.0219
|
| 59 |
+
47 H26 16.4110 -9.6583 41.2362 H 1 AOI 0.0219
|
| 60 |
+
48 H27 17.9749 -9.4873 40.3691 H 1 AOI 0.0219
|
| 61 |
+
49 H28 22.8148 -10.1548 40.3124 H 1 AOI 0.0235
|
| 62 |
+
50 H29 21.3745 -9.2949 39.6702 H 1 AOI 0.0235
|
| 63 |
+
51 H30 21.1815 -10.5336 40.9567 H 1 AOI 0.0235
|
| 64 |
+
@<TRIPOS>BOND
|
| 65 |
+
1 1 2 1
|
| 66 |
+
2 1 11 1
|
| 67 |
+
3 2 3 1
|
| 68 |
+
4 3 4 1
|
| 69 |
+
5 3 5 1
|
| 70 |
+
6 5 6 1
|
| 71 |
+
7 6 7 1
|
| 72 |
+
8 11 6 1
|
| 73 |
+
9 7 8 1
|
| 74 |
+
10 8 9 1
|
| 75 |
+
11 9 10 1
|
| 76 |
+
12 9 15 1
|
| 77 |
+
13 10 11 1
|
| 78 |
+
14 10 12 1
|
| 79 |
+
15 11 21 1
|
| 80 |
+
16 12 13 1
|
| 81 |
+
17 13 14 1
|
| 82 |
+
18 15 14 1
|
| 83 |
+
19 14 18 1
|
| 84 |
+
20 14 20 1
|
| 85 |
+
21 15 16 1
|
| 86 |
+
22 16 17 1
|
| 87 |
+
23 17 18 1
|
| 88 |
+
24 18 19 2
|
| 89 |
+
25 1 22 1
|
| 90 |
+
26 1 23 1
|
| 91 |
+
27 2 24 1
|
| 92 |
+
28 2 25 1
|
| 93 |
+
29 3 26 1
|
| 94 |
+
30 4 27 1
|
| 95 |
+
31 5 28 1
|
| 96 |
+
32 5 29 1
|
| 97 |
+
33 6 30 1
|
| 98 |
+
34 7 31 1
|
| 99 |
+
35 7 32 1
|
| 100 |
+
36 8 33 1
|
| 101 |
+
37 8 34 1
|
| 102 |
+
38 9 35 1
|
| 103 |
+
39 10 36 1
|
| 104 |
+
40 12 37 1
|
| 105 |
+
41 12 38 1
|
| 106 |
+
42 13 39 1
|
| 107 |
+
43 13 40 1
|
| 108 |
+
44 15 41 1
|
| 109 |
+
45 16 42 1
|
| 110 |
+
46 16 43 1
|
| 111 |
+
47 17 44 1
|
| 112 |
+
48 17 45 1
|
| 113 |
+
49 20 46 1
|
| 114 |
+
50 20 47 1
|
| 115 |
+
51 20 48 1
|
| 116 |
+
52 21 49 1
|
| 117 |
+
53 21 50 1
|
| 118 |
+
54 21 51 1
|
| 119 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 120 |
+
1 AOI 1
|
| 121 |
+
|
1x8j/1x8j_ligand.sdf
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1x8j_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
51 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
22.9800 -7.5390 41.0900 C 0 0 0 0 0
|
| 6 |
+
24.3850 -8.1060 40.7770 C 0 0 0 0 0
|
| 7 |
+
25.0090 -8.7760 42.0230 C 0 0 0 0 0
|
| 8 |
+
25.3520 -7.7130 42.9430 O 0 0 0 0 0
|
| 9 |
+
24.0890 -9.7800 42.6710 C 0 0 0 0 0
|
| 10 |
+
22.6790 -9.2060 42.9830 C 0 0 0 0 0
|
| 11 |
+
21.7460 -10.2660 43.6460 C 0 0 0 0 0
|
| 12 |
+
20.3830 -9.6810 43.9470 C 0 0 0 0 0
|
| 13 |
+
19.6740 -9.0990 42.6990 C 0 0 0 0 0
|
| 14 |
+
20.5900 -8.0130 42.0410 C 0 0 0 0 0
|
| 15 |
+
22.0060 -8.6220 41.6670 C 0 0 0 0 0
|
| 16 |
+
19.8580 -7.4110 40.7930 C 0 0 0 0 0
|
| 17 |
+
18.4480 -6.8110 41.1350 C 0 0 0 0 0
|
| 18 |
+
17.5610 -7.8710 41.8020 C 0 0 0 0 0
|
| 19 |
+
18.3140 -8.4700 43.0420 C 0 0 0 0 0
|
| 20 |
+
17.1990 -9.3050 43.7140 C 0 0 0 0 0
|
| 21 |
+
16.0410 -8.3040 43.7020 C 0 0 0 0 0
|
| 22 |
+
16.2940 -7.3780 42.5030 C 0 0 0 0 0
|
| 23 |
+
15.6040 -6.4500 42.2020 O 0 0 0 0 0
|
| 24 |
+
17.0970 -8.9470 40.7530 C 0 0 0 0 0
|
| 25 |
+
21.8310 -9.7350 40.5690 C 0 0 0 0 0
|
| 26 |
+
22.5536 -7.1678 40.1581 H 0 0 0 0 0
|
| 27 |
+
23.0942 -6.7573 41.8410 H 0 0 0 0 0
|
| 28 |
+
25.0297 -7.2845 40.4646 H 0 0 0 0 0
|
| 29 |
+
24.2903 -8.8547 39.9905 H 0 0 0 0 0
|
| 30 |
+
25.8902 -9.3458 41.7284 H 0 0 0 0 0
|
| 31 |
+
25.9368 -7.0895 42.5061 H 0 0 0 0 0
|
| 32 |
+
24.5405 -10.0794 43.6168 H 0 0 0 0 0
|
| 33 |
+
23.9616 -10.6088 41.9747 H 0 0 0 0 0
|
| 34 |
+
22.8147 -8.3966 43.7003 H 0 0 0 0 0
|
| 35 |
+
22.1994 -10.5927 44.5818 H 0 0 0 0 0
|
| 36 |
+
21.6223 -11.1012 42.9567 H 0 0 0 0 0
|
| 37 |
+
20.5250 -8.8644 44.6548 H 0 0 0 0 0
|
| 38 |
+
19.7583 -10.4859 44.3342 H 0 0 0 0 0
|
| 39 |
+
19.4948 -9.9234 42.0088 H 0 0 0 0 0
|
| 40 |
+
20.7752 -7.2076 42.7517 H 0 0 0 0 0
|
| 41 |
+
19.7091 -8.2180 40.0756 H 0 0 0 0 0
|
| 42 |
+
20.4767 -6.6018 40.4049 H 0 0 0 0 0
|
| 43 |
+
17.9710 -6.4790 40.2129 H 0 0 0 0 0
|
| 44 |
+
18.5761 -5.9736 41.8208 H 0 0 0 0 0
|
| 45 |
+
18.7099 -7.7590 43.7671 H 0 0 0 0 0
|
| 46 |
+
17.4579 -9.6695 44.7081 H 0 0 0 0 0
|
| 47 |
+
16.9788 -10.2418 43.2021 H 0 0 0 0 0
|
| 48 |
+
15.9970 -7.7402 44.6338 H 0 0 0 0 0
|
| 49 |
+
15.0809 -8.8122 43.6125 H 0 0 0 0 0
|
| 50 |
+
16.5291 -8.4590 39.9609 H 0 0 0 0 0
|
| 51 |
+
17.9719 -9.4369 40.3257 H 0 0 0 0 0
|
| 52 |
+
16.4695 -9.6882 41.2480 H 0 0 0 0 0
|
| 53 |
+
21.1872 -10.5257 40.9543 H 0 0 0 0 0
|
| 54 |
+
21.3785 -9.2976 39.6790 H 0 0 0 0 0
|
| 55 |
+
22.8065 -10.1501 40.3156 H 0 0 0 0 0
|
| 56 |
+
1 2 1 0 0 0
|
| 57 |
+
1 11 1 0 0 0
|
| 58 |
+
2 3 1 0 0 0
|
| 59 |
+
3 4 1 0 0 0
|
| 60 |
+
3 5 1 0 0 0
|
| 61 |
+
5 6 1 0 0 0
|
| 62 |
+
6 7 1 0 0 0
|
| 63 |
+
11 6 1 0 0 0
|
| 64 |
+
7 8 1 0 0 0
|
| 65 |
+
8 9 1 0 0 0
|
| 66 |
+
9 10 1 0 0 0
|
| 67 |
+
9 15 1 0 0 0
|
| 68 |
+
10 11 1 0 0 0
|
| 69 |
+
10 12 1 0 0 0
|
| 70 |
+
11 21 1 0 0 0
|
| 71 |
+
12 13 1 0 0 0
|
| 72 |
+
13 14 1 0 0 0
|
| 73 |
+
15 14 1 0 0 0
|
| 74 |
+
14 18 1 0 0 0
|
| 75 |
+
14 20 1 0 0 0
|
| 76 |
+
15 16 1 0 0 0
|
| 77 |
+
16 17 1 0 0 0
|
| 78 |
+
17 18 1 0 0 0
|
| 79 |
+
18 19 2 0 0 0
|
| 80 |
+
1 22 1 0 0 0
|
| 81 |
+
1 23 1 0 0 0
|
| 82 |
+
2 24 1 0 0 0
|
| 83 |
+
2 25 1 0 0 0
|
| 84 |
+
3 26 1 0 0 0
|
| 85 |
+
4 27 1 0 0 0
|
| 86 |
+
5 28 1 0 0 0
|
| 87 |
+
5 29 1 0 0 0
|
| 88 |
+
6 30 1 0 0 0
|
| 89 |
+
7 31 1 0 0 0
|
| 90 |
+
7 32 1 0 0 0
|
| 91 |
+
8 33 1 0 0 0
|
| 92 |
+
8 34 1 0 0 0
|
| 93 |
+
9 35 1 0 0 0
|
| 94 |
+
10 36 1 0 0 0
|
| 95 |
+
12 37 1 0 0 0
|
| 96 |
+
12 38 1 0 0 0
|
| 97 |
+
13 39 1 0 0 0
|
| 98 |
+
13 40 1 0 0 0
|
| 99 |
+
15 41 1 0 0 0
|
| 100 |
+
16 42 1 0 0 0
|
| 101 |
+
16 43 1 0 0 0
|
| 102 |
+
17 44 1 0 0 0
|
| 103 |
+
17 45 1 0 0 0
|
| 104 |
+
20 46 1 0 0 0
|
| 105 |
+
20 47 1 0 0 0
|
| 106 |
+
20 48 1 0 0 0
|
| 107 |
+
21 49 1 0 0 0
|
| 108 |
+
21 50 1 0 0 0
|
| 109 |
+
21 51 1 0 0 0
|
| 110 |
+
M END
|
| 111 |
+
$$$$
|
1x8j/1x8j_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1x8j/1x8j_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xk9/1xk9_ligand.mol2
ADDED
|
@@ -0,0 +1,98 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1xk9_ligand
|
| 7 |
+
40 42 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CAA 31.8880 7.6030 18.1380 C.3 1 P34 -0.0415
|
| 14 |
+
2 N 32.8510 8.7170 18.0680 N.4 1 P34 0.2481
|
| 15 |
+
3 CAB 32.8860 9.4620 19.3360 C.3 1 P34 -0.0415
|
| 16 |
+
4 CA 32.5250 9.6490 16.9080 C.3 1 P34 0.0626
|
| 17 |
+
5 C 31.0220 10.0210 16.6150 C.2 1 P34 0.2455
|
| 18 |
+
6 O 30.8090 10.7810 15.6490 O.2 1 P34 -0.3808
|
| 19 |
+
7 NAM 29.8710 9.5620 17.3270 N.am 1 P34 -0.2372
|
| 20 |
+
8 CAP 29.3510 9.3770 18.6130 C.ar 1 P34 0.0545
|
| 21 |
+
9 CAK 28.1420 8.5170 18.6140 C.ar 1 P34 -0.0434
|
| 22 |
+
10 CAU 27.4000 8.1560 19.8490 C.ar 1 P34 -0.0020
|
| 23 |
+
11 CAT 26.1680 7.3120 19.9000 C.ar 1 P34 -0.0079
|
| 24 |
+
12 CAI 25.5700 6.7070 18.7210 C.ar 1 P34 -0.0530
|
| 25 |
+
13 CAF 24.3690 5.8760 18.8090 C.ar 1 P34 -0.0599
|
| 26 |
+
14 CAE 23.7700 5.6120 20.0600 C.ar 1 P34 -0.0588
|
| 27 |
+
15 CAH 24.3270 6.1790 21.2490 C.ar 1 P34 -0.0442
|
| 28 |
+
16 CAS 25.5330 7.0050 21.1970 C.ar 1 P34 0.0572
|
| 29 |
+
17 CAQ 26.0740 7.5700 22.3840 C.2 1 P34 0.2237
|
| 30 |
+
18 OAD 25.5960 7.3700 23.5060 O.2 1 P34 -0.3870
|
| 31 |
+
19 NAN 27.2650 8.3890 22.3100 N.am 1 P34 -0.2368
|
| 32 |
+
20 CAR 27.9220 8.6930 21.0770 C.ar 1 P34 0.0685
|
| 33 |
+
21 CAJ 29.1120 9.5360 21.1150 C.ar 1 P34 -0.0471
|
| 34 |
+
22 CAG 29.8160 9.8620 19.8810 C.ar 1 P34 -0.0498
|
| 35 |
+
23 H1 32.1466 6.9473 18.9825 H 1 P34 0.0778
|
| 36 |
+
24 H2 31.9252 7.0268 17.2017 H 1 P34 0.0778
|
| 37 |
+
25 H3 30.8737 8.0036 18.2820 H 1 P34 0.0778
|
| 38 |
+
26 H4 33.7669 8.3276 17.9083 H 1 P34 0.2047
|
| 39 |
+
27 H5 33.6106 10.2858 19.2573 H 1 P34 0.0778
|
| 40 |
+
28 H6 33.1863 8.7861 20.1502 H 1 P34 0.0778
|
| 41 |
+
29 H7 31.8873 9.8712 19.5486 H 1 P34 0.0778
|
| 42 |
+
30 H8 32.9222 9.1779 15.9968 H 1 P34 0.1067
|
| 43 |
+
31 H9 33.0582 10.5927 17.0952 H 1 P34 0.1067
|
| 44 |
+
32 H10 29.1859 9.2635 16.6625 H 1 P34 0.2212
|
| 45 |
+
33 H11 27.7823 8.1330 17.6662 H 1 P34 0.0468
|
| 46 |
+
34 H12 26.0256 6.8759 17.7520 H 1 P34 0.0613
|
| 47 |
+
35 H13 23.9357 5.4598 17.9067 H 1 P34 0.0643
|
| 48 |
+
36 H14 22.8904 4.9813 20.1191 H 1 P34 0.0608
|
| 49 |
+
37 H15 23.8479 5.9937 22.2036 H 1 P34 0.0661
|
| 50 |
+
38 H16 27.6449 8.7583 23.1581 H 1 P34 0.2277
|
| 51 |
+
39 H17 29.4731 9.9204 22.0620 H 1 P34 0.0486
|
| 52 |
+
40 H18 30.7051 10.4808 19.9218 H 1 P34 0.0494
|
| 53 |
+
@<TRIPOS>BOND
|
| 54 |
+
1 1 2 1
|
| 55 |
+
2 2 3 1
|
| 56 |
+
3 2 4 1
|
| 57 |
+
4 4 5 1
|
| 58 |
+
5 5 6 2
|
| 59 |
+
6 5 7 am
|
| 60 |
+
7 7 8 1
|
| 61 |
+
8 8 9 ar
|
| 62 |
+
9 8 22 ar
|
| 63 |
+
10 9 10 ar
|
| 64 |
+
11 10 11 1
|
| 65 |
+
12 10 20 ar
|
| 66 |
+
13 11 12 ar
|
| 67 |
+
14 11 16 ar
|
| 68 |
+
15 12 13 ar
|
| 69 |
+
16 13 14 ar
|
| 70 |
+
17 14 15 ar
|
| 71 |
+
18 15 16 ar
|
| 72 |
+
19 16 17 1
|
| 73 |
+
20 17 18 2
|
| 74 |
+
21 17 19 am
|
| 75 |
+
22 19 20 1
|
| 76 |
+
23 20 21 ar
|
| 77 |
+
24 21 22 ar
|
| 78 |
+
25 1 23 1
|
| 79 |
+
26 1 24 1
|
| 80 |
+
27 1 25 1
|
| 81 |
+
28 2 26 1
|
| 82 |
+
29 3 27 1
|
| 83 |
+
30 3 28 1
|
| 84 |
+
31 3 29 1
|
| 85 |
+
32 4 30 1
|
| 86 |
+
33 4 31 1
|
| 87 |
+
34 7 32 1
|
| 88 |
+
35 9 33 1
|
| 89 |
+
36 12 34 1
|
| 90 |
+
37 13 35 1
|
| 91 |
+
38 14 36 1
|
| 92 |
+
39 15 37 1
|
| 93 |
+
40 19 38 1
|
| 94 |
+
41 21 39 1
|
| 95 |
+
42 22 40 1
|
| 96 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 97 |
+
1 P34 1
|
| 98 |
+
|
1xk9/1xk9_ligand.sdf
ADDED
|
@@ -0,0 +1,88 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1xk9_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
31.8880 7.6030 18.1380 C 0 0 0 0 0
|
| 6 |
+
32.8510 8.7170 18.0680 N 0 3 0 0 0
|
| 7 |
+
32.8860 9.4620 19.3360 C 0 0 0 0 0
|
| 8 |
+
32.5250 9.6490 16.9080 C 0 0 0 0 0
|
| 9 |
+
31.0220 10.0210 16.6150 C 0 0 0 0 0
|
| 10 |
+
30.8090 10.7810 15.6490 O 0 0 0 0 0
|
| 11 |
+
29.8710 9.5620 17.3270 N 0 0 0 0 0
|
| 12 |
+
29.3510 9.3770 18.6130 C 0 0 0 0 0
|
| 13 |
+
28.1420 8.5170 18.6140 C 0 0 0 0 0
|
| 14 |
+
27.4000 8.1560 19.8490 C 0 0 0 0 0
|
| 15 |
+
26.1680 7.3120 19.9000 C 0 0 0 0 0
|
| 16 |
+
25.5700 6.7070 18.7210 C 0 0 0 0 0
|
| 17 |
+
24.3690 5.8760 18.8090 C 0 0 0 0 0
|
| 18 |
+
23.7700 5.6120 20.0600 C 0 0 0 0 0
|
| 19 |
+
24.3270 6.1790 21.2490 C 0 0 0 0 0
|
| 20 |
+
25.5330 7.0050 21.1970 C 0 0 0 0 0
|
| 21 |
+
26.0740 7.5700 22.3840 C 0 0 0 0 0
|
| 22 |
+
25.5960 7.3700 23.5060 O 0 0 0 0 0
|
| 23 |
+
27.2650 8.3890 22.3100 N 0 0 0 0 0
|
| 24 |
+
27.9220 8.6930 21.0770 C 0 0 0 0 0
|
| 25 |
+
29.1120 9.5360 21.1150 C 0 0 0 0 0
|
| 26 |
+
29.8160 9.8620 19.8810 C 0 0 0 0 0
|
| 27 |
+
30.8834 8.0012 18.2807 H 0 0 0 0 0
|
| 28 |
+
31.9258 7.0329 17.2097 H 0 0 0 0 0
|
| 29 |
+
32.1453 6.9541 18.9751 H 0 0 0 0 0
|
| 30 |
+
33.7761 8.3193 17.9057 H 0 0 0 0 0
|
| 31 |
+
33.6501 10.2373 19.2794 H 0 0 0 0 0
|
| 32 |
+
31.9133 9.9209 19.5133 H 0 0 0 0 0
|
| 33 |
+
33.1205 8.7779 20.1515 H 0 0 0 0 0
|
| 34 |
+
32.8569 9.1128 16.0190 H 0 0 0 0 0
|
| 35 |
+
32.9994 10.5948 17.1697 H 0 0 0 0 0
|
| 36 |
+
29.1722 9.2576 16.6492 H 0 0 0 0 0
|
| 37 |
+
27.7803 8.1309 17.6610 H 0 0 0 0 0
|
| 38 |
+
26.0281 6.8768 17.7466 H 0 0 0 0 0
|
| 39 |
+
23.9333 5.4575 17.9017 H 0 0 0 0 0
|
| 40 |
+
22.8855 4.9778 20.1194 H 0 0 0 0 0
|
| 41 |
+
23.8453 5.9927 22.2089 H 0 0 0 0 0
|
| 42 |
+
27.6525 8.7657 23.1751 H 0 0 0 0 0
|
| 43 |
+
29.4751 9.9225 22.0673 H 0 0 0 0 0
|
| 44 |
+
30.7100 10.4842 19.9220 H 0 0 0 0 0
|
| 45 |
+
1 2 1 0 0 0
|
| 46 |
+
2 3 1 0 0 0
|
| 47 |
+
2 4 1 0 0 0
|
| 48 |
+
4 5 1 0 0 0
|
| 49 |
+
5 6 2 0 0 0
|
| 50 |
+
5 7 1 0 0 0
|
| 51 |
+
7 8 1 0 0 0
|
| 52 |
+
8 9 4 0 0 0
|
| 53 |
+
8 22 4 0 0 0
|
| 54 |
+
9 10 4 0 0 0
|
| 55 |
+
10 11 1 0 0 0
|
| 56 |
+
10 20 4 0 0 0
|
| 57 |
+
11 12 4 0 0 0
|
| 58 |
+
11 16 4 0 0 0
|
| 59 |
+
12 13 4 0 0 0
|
| 60 |
+
13 14 4 0 0 0
|
| 61 |
+
14 15 4 0 0 0
|
| 62 |
+
15 16 4 0 0 0
|
| 63 |
+
16 17 1 0 0 0
|
| 64 |
+
17 18 2 0 0 0
|
| 65 |
+
17 19 1 0 0 0
|
| 66 |
+
19 20 1 0 0 0
|
| 67 |
+
20 21 4 0 0 0
|
| 68 |
+
21 22 4 0 0 0
|
| 69 |
+
1 23 1 0 0 0
|
| 70 |
+
1 24 1 0 0 0
|
| 71 |
+
1 25 1 0 0 0
|
| 72 |
+
2 26 1 0 0 0
|
| 73 |
+
3 27 1 0 0 0
|
| 74 |
+
3 28 1 0 0 0
|
| 75 |
+
3 29 1 0 0 0
|
| 76 |
+
4 30 1 0 0 0
|
| 77 |
+
4 31 1 0 0 0
|
| 78 |
+
7 32 1 0 0 0
|
| 79 |
+
9 33 1 0 0 0
|
| 80 |
+
12 34 1 0 0 0
|
| 81 |
+
13 35 1 0 0 0
|
| 82 |
+
14 36 1 0 0 0
|
| 83 |
+
15 37 1 0 0 0
|
| 84 |
+
19 38 1 0 0 0
|
| 85 |
+
21 39 1 0 0 0
|
| 86 |
+
22 40 1 0 0 0
|
| 87 |
+
M END
|
| 88 |
+
$$$$
|
1xk9/1xk9_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xk9/1xk9_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2cct/2cct_ligand.mol2
ADDED
|
@@ -0,0 +1,110 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
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|
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|
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|
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|
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|
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|
|
|
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|
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|
|
|
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|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2cct_ligand
|
| 7 |
+
46 48 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C19 35.0300 7.1580 25.3610 C.3 1 2E1 -0.0141
|
| 14 |
+
2 C20 34.0940 8.2190 25.9230 C.3 1 2E1 0.0628
|
| 15 |
+
3 C17 32.3020 7.4210 24.3390 C.3 1 2E1 0.0628
|
| 16 |
+
4 C16 33.2950 6.3580 23.8720 C.3 1 2E1 -0.0141
|
| 17 |
+
5 N21 32.6980 8.0350 25.5880 N.pl3 1 2E1 -0.3083
|
| 18 |
+
6 C3 31.7870 8.6090 26.3990 C.2 1 2E1 0.0793
|
| 19 |
+
7 C2 31.3770 8.3360 27.6760 C.2 1 2E1 0.1620
|
| 20 |
+
8 C8 31.8480 7.2240 28.4370 C.2 1 2E1 0.2144
|
| 21 |
+
9 N24 34.6920 6.9190 23.9210 N.4 1 2E1 0.2297
|
| 22 |
+
10 O9 32.3810 6.2910 27.8430 O.2 1 2E1 -0.3960
|
| 23 |
+
11 N10 31.7170 7.2950 29.7650 N.am 1 2E1 -0.2888
|
| 24 |
+
12 C26 31.9740 6.1740 30.5170 C.3 1 2E1 0.0269
|
| 25 |
+
13 C27 33.4540 5.8480 30.7900 C.3 1 2E1 -0.0450
|
| 26 |
+
14 N1 30.5410 9.2700 28.1140 N.pl3 1 2E1 -0.2264
|
| 27 |
+
15 N5 30.3490 10.1640 27.1350 N.2 1 2E1 -0.2279
|
| 28 |
+
16 C4 31.0920 9.8120 26.0680 C.2 1 2E1 0.0541
|
| 29 |
+
17 C6 31.1260 10.6170 24.8360 C.2 1 2E1 0.0147
|
| 30 |
+
18 C11 32.3410 11.1030 24.3700 C.2 1 2E1 -0.0572
|
| 31 |
+
19 C12 32.3740 11.8650 23.2070 C.2 1 2E1 0.0698
|
| 32 |
+
20 CL25 33.8730 12.5000 22.6400 Cl 1 2E1 -0.1020
|
| 33 |
+
21 C13 31.2390 12.1950 22.4900 C.2 1 2E1 0.1363
|
| 34 |
+
22 O24 31.3410 12.9440 21.3480 O.3 1 2E1 -0.2997
|
| 35 |
+
23 C14 30.0080 11.7000 22.9670 C.3 1 2E1 0.0963
|
| 36 |
+
24 C15 29.9780 10.9260 24.1380 C.2 1 2E1 0.1195
|
| 37 |
+
25 O23 28.8370 10.5160 24.5970 O.2 1 2E1 -0.4094
|
| 38 |
+
26 H1 34.9095 6.2230 25.9277 H 1 2E1 0.0833
|
| 39 |
+
27 H2 36.0708 7.5045 25.4424 H 1 2E1 0.0833
|
| 40 |
+
28 H3 34.4131 9.1974 25.5346 H 1 2E1 0.0559
|
| 41 |
+
29 H4 34.1868 8.2115 27.0190 H 1 2E1 0.0559
|
| 42 |
+
30 H5 31.3173 6.9497 24.4737 H 1 2E1 0.0559
|
| 43 |
+
31 H6 32.2322 8.2023 23.5679 H 1 2E1 0.0559
|
| 44 |
+
32 H7 33.0555 6.0606 22.8404 H 1 2E1 0.0833
|
| 45 |
+
33 H8 33.2293 5.4800 24.5314 H 1 2E1 0.0833
|
| 46 |
+
34 H9 35.3415 6.2610 23.5195 H 1 2E1 0.2015
|
| 47 |
+
35 H10 34.7328 7.7864 23.4092 H 1 2E1 0.2015
|
| 48 |
+
36 H11 31.4369 8.1488 30.2038 H 1 2E1 0.1833
|
| 49 |
+
37 H12 31.5345 5.3129 29.9924 H 1 2E1 0.0515
|
| 50 |
+
38 H13 31.4766 6.3039 31.4895 H 1 2E1 0.0515
|
| 51 |
+
39 H14 33.5220 4.9337 31.3978 H 1 2E1 0.0249
|
| 52 |
+
40 H15 33.9197 6.6842 31.3322 H 1 2E1 0.0249
|
| 53 |
+
41 H16 33.9776 5.6931 29.8351 H 1 2E1 0.0249
|
| 54 |
+
42 H17 30.1119 9.3018 29.0498 H 1 2E1 0.2461
|
| 55 |
+
43 H18 33.2612 10.8889 24.9115 H 1 2E1 0.0652
|
| 56 |
+
44 H19 30.4753 13.0795 20.9811 H 1 2E1 0.2695
|
| 57 |
+
45 H20 29.5799 11.0815 22.1644 H 1 2E1 0.0794
|
| 58 |
+
46 H21 29.3603 12.5713 23.1435 H 1 2E1 0.0794
|
| 59 |
+
@<TRIPOS>BOND
|
| 60 |
+
1 2 1 1
|
| 61 |
+
2 1 9 1
|
| 62 |
+
3 5 2 1
|
| 63 |
+
4 3 4 1
|
| 64 |
+
5 3 5 1
|
| 65 |
+
6 4 9 1
|
| 66 |
+
7 5 6 1
|
| 67 |
+
8 6 7 2
|
| 68 |
+
9 6 16 1
|
| 69 |
+
10 7 8 1
|
| 70 |
+
11 7 14 1
|
| 71 |
+
12 8 10 2
|
| 72 |
+
13 8 11 am
|
| 73 |
+
14 11 12 1
|
| 74 |
+
15 12 13 1
|
| 75 |
+
16 14 15 1
|
| 76 |
+
17 15 16 2
|
| 77 |
+
18 16 17 1
|
| 78 |
+
19 17 18 2
|
| 79 |
+
20 17 24 1
|
| 80 |
+
21 18 19 1
|
| 81 |
+
22 19 20 1
|
| 82 |
+
23 19 21 2
|
| 83 |
+
24 21 22 1
|
| 84 |
+
25 21 23 1
|
| 85 |
+
26 23 24 1
|
| 86 |
+
27 24 25 2
|
| 87 |
+
28 1 26 1
|
| 88 |
+
29 1 27 1
|
| 89 |
+
30 2 28 1
|
| 90 |
+
31 2 29 1
|
| 91 |
+
32 3 30 1
|
| 92 |
+
33 3 31 1
|
| 93 |
+
34 4 32 1
|
| 94 |
+
35 4 33 1
|
| 95 |
+
36 9 34 1
|
| 96 |
+
37 9 35 1
|
| 97 |
+
38 11 36 1
|
| 98 |
+
39 12 37 1
|
| 99 |
+
40 12 38 1
|
| 100 |
+
41 13 39 1
|
| 101 |
+
42 13 40 1
|
| 102 |
+
43 13 41 1
|
| 103 |
+
44 14 42 1
|
| 104 |
+
45 18 43 1
|
| 105 |
+
46 22 44 1
|
| 106 |
+
47 23 45 1
|
| 107 |
+
48 23 46 1
|
| 108 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 109 |
+
1 2E1 1
|
| 110 |
+
|
2cct/2cct_ligand.sdf
ADDED
|
@@ -0,0 +1,98 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2cct_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
45 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
35.0300 7.1580 25.3610 C 0 0 0 0 0
|
| 6 |
+
34.0940 8.2190 25.9230 C 0 0 0 0 0
|
| 7 |
+
32.3020 7.4210 24.3390 C 0 0 0 0 0
|
| 8 |
+
33.2950 6.3580 23.8720 C 0 0 0 0 0
|
| 9 |
+
32.6980 8.0350 25.5880 N 0 0 0 0 0
|
| 10 |
+
31.7870 8.6090 26.3990 C 0 0 0 0 0
|
| 11 |
+
31.3770 8.3360 27.6760 C 0 0 0 0 0
|
| 12 |
+
31.8480 7.2240 28.4370 C 0 0 0 0 0
|
| 13 |
+
34.6920 6.9190 23.9210 N 0 3 0 0 0
|
| 14 |
+
32.3810 6.2910 27.8430 O 0 0 0 0 0
|
| 15 |
+
31.7170 7.2950 29.7650 N 0 0 0 0 0
|
| 16 |
+
31.9740 6.1740 30.5170 C 0 0 0 0 0
|
| 17 |
+
33.4540 5.8480 30.7900 C 0 0 0 0 0
|
| 18 |
+
30.5410 9.2700 28.1140 N 0 0 0 0 0
|
| 19 |
+
30.3490 10.1640 27.1350 N 0 0 0 0 0
|
| 20 |
+
31.0920 9.8120 26.0680 C 0 0 0 0 0
|
| 21 |
+
31.1260 10.6170 24.8360 C 0 0 0 0 0
|
| 22 |
+
32.3410 11.1030 24.3700 C 0 0 0 0 0
|
| 23 |
+
32.3740 11.8650 23.2070 C 0 0 0 0 0
|
| 24 |
+
33.8730 12.5000 22.6400 Cl 0 0 0 0 0
|
| 25 |
+
31.2390 12.1950 22.4900 C 0 0 0 0 0
|
| 26 |
+
31.3410 12.9440 21.3480 O 0 0 0 0 0
|
| 27 |
+
30.0080 11.7000 22.9670 C 0 0 0 0 0
|
| 28 |
+
29.9780 10.9260 24.1380 C 0 0 0 0 0
|
| 29 |
+
28.8370 10.5160 24.5970 O 0 0 0 0 0
|
| 30 |
+
34.9139 6.2316 25.9235 H 0 0 0 0 0
|
| 31 |
+
36.0621 7.4986 25.4437 H 0 0 0 0 0
|
| 32 |
+
34.4002 9.1720 25.4916 H 0 0 0 0 0
|
| 33 |
+
34.1689 8.1642 27.0090 H 0 0 0 0 0
|
| 34 |
+
31.3373 6.9373 24.4920 H 0 0 0 0 0
|
| 35 |
+
32.2600 8.2006 23.5784 H 0 0 0 0 0
|
| 36 |
+
33.0576 6.0635 22.8497 H 0 0 0 0 0
|
| 37 |
+
33.2299 5.4881 24.5256 H 0 0 0 0 0
|
| 38 |
+
35.3541 6.2656 23.5025 H 0 0 0 0 0
|
| 39 |
+
34.7459 7.7896 23.3923 H 0 0 0 0 0
|
| 40 |
+
31.4313 8.1659 30.2125 H 0 0 0 0 0
|
| 41 |
+
31.5820 5.3328 29.9453 H 0 0 0 0 0
|
| 42 |
+
31.5222 6.3567 31.4920 H 0 0 0 0 0
|
| 43 |
+
33.9716 5.6948 29.8431 H 0 0 0 0 0
|
| 44 |
+
33.9143 6.6773 31.3272 H 0 0 0 0 0
|
| 45 |
+
33.5200 4.9419 31.3923 H 0 0 0 0 0
|
| 46 |
+
33.2621 10.8887 24.9120 H 0 0 0 0 0
|
| 47 |
+
30.4661 13.0809 20.9773 H 0 0 0 0 0
|
| 48 |
+
29.6590 11.0276 22.1832 H 0 0 0 0 0
|
| 49 |
+
29.4286 12.5906 23.2104 H 0 0 0 0 0
|
| 50 |
+
2 1 1 0 0 0
|
| 51 |
+
1 9 1 0 0 0
|
| 52 |
+
5 2 1 0 0 0
|
| 53 |
+
3 4 1 0 0 0
|
| 54 |
+
3 5 1 0 0 0
|
| 55 |
+
4 9 1 0 0 0
|
| 56 |
+
5 6 1 0 0 0
|
| 57 |
+
6 7 4 0 0 0
|
| 58 |
+
6 16 4 0 0 0
|
| 59 |
+
7 8 1 0 0 0
|
| 60 |
+
7 14 4 0 0 0
|
| 61 |
+
8 10 2 0 0 0
|
| 62 |
+
8 11 1 0 0 0
|
| 63 |
+
11 12 1 0 0 0
|
| 64 |
+
12 13 1 0 0 0
|
| 65 |
+
14 15 4 0 0 0
|
| 66 |
+
15 16 4 0 0 0
|
| 67 |
+
16 17 1 0 0 0
|
| 68 |
+
17 18 2 0 0 0
|
| 69 |
+
17 24 1 0 0 0
|
| 70 |
+
18 19 1 0 0 0
|
| 71 |
+
19 20 1 0 0 0
|
| 72 |
+
19 21 2 0 0 0
|
| 73 |
+
21 22 1 0 0 0
|
| 74 |
+
21 23 1 0 0 0
|
| 75 |
+
23 24 1 0 0 0
|
| 76 |
+
24 25 2 0 0 0
|
| 77 |
+
1 26 1 0 0 0
|
| 78 |
+
1 27 1 0 0 0
|
| 79 |
+
2 28 1 0 0 0
|
| 80 |
+
2 29 1 0 0 0
|
| 81 |
+
3 30 1 0 0 0
|
| 82 |
+
3 31 1 0 0 0
|
| 83 |
+
4 32 1 0 0 0
|
| 84 |
+
4 33 1 0 0 0
|
| 85 |
+
9 34 1 0 0 0
|
| 86 |
+
9 35 1 0 0 0
|
| 87 |
+
11 36 1 0 0 0
|
| 88 |
+
12 37 1 0 0 0
|
| 89 |
+
12 38 1 0 0 0
|
| 90 |
+
13 39 1 0 0 0
|
| 91 |
+
13 40 1 0 0 0
|
| 92 |
+
13 41 1 0 0 0
|
| 93 |
+
18 42 1 0 0 0
|
| 94 |
+
22 43 1 0 0 0
|
| 95 |
+
23 44 1 0 0 0
|
| 96 |
+
23 45 1 0 0 0
|
| 97 |
+
M END
|
| 98 |
+
$$$$
|
2cct/2cct_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2cct/2cct_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ea2/2ea2_ligand.mol2
ADDED
|
@@ -0,0 +1,93 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:58 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ea2_ligand
|
| 7 |
+
38 39 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 19.9380 34.1400 16.4480 C.3 1 F77 -0.0586
|
| 14 |
+
2 C2 19.0920 33.5110 15.3240 C.3 1 F77 -0.0316
|
| 15 |
+
3 C3 18.1750 32.4030 15.8190 C.ar 1 F77 -0.0542
|
| 16 |
+
4 C4 16.7760 32.6880 16.0440 C.ar 1 F77 -0.0791
|
| 17 |
+
5 C5 15.8790 31.6690 16.5100 C.ar 1 F77 -0.0543
|
| 18 |
+
6 C6 16.3490 30.3280 16.7710 C.ar 1 F77 0.0647
|
| 19 |
+
7 C7 17.7540 30.0170 16.5550 C.ar 1 F77 0.0212
|
| 20 |
+
8 C8 18.6610 31.0510 16.0750 C.ar 1 F77 -0.0444
|
| 21 |
+
9 C9 20.1560 30.7190 15.8360 C.3 1 F77 -0.0348
|
| 22 |
+
10 C10 18.2950 28.6650 16.8110 C.2 1 F77 0.0473
|
| 23 |
+
11 O11 17.8230 27.6520 16.0710 O.co2 1 F77 -0.5686
|
| 24 |
+
12 O12 19.0990 28.4970 17.6750 O.co2 1 F77 -0.5686
|
| 25 |
+
13 N13 15.4730 29.3430 17.2220 N.am 1 F77 -0.1896
|
| 26 |
+
14 S14 14.8530 29.1810 18.7260 S.o2 1 F77 0.0873
|
| 27 |
+
15 O15 13.9540 28.0640 18.6920 O.2 1 F77 -0.1452
|
| 28 |
+
16 O16 14.2850 30.4760 19.0650 O.2 1 F77 -0.1452
|
| 29 |
+
17 C17 16.1930 28.8130 19.8010 C.ar 1 F77 0.1100
|
| 30 |
+
18 C18 16.6840 27.4840 19.8840 C.ar 1 F77 -0.0365
|
| 31 |
+
19 C19 17.7690 27.1900 20.7450 C.ar 1 F77 -0.0263
|
| 32 |
+
20 C20 18.3340 28.2370 21.5030 C.ar 1 F77 0.1325
|
| 33 |
+
21 C21 17.8560 29.5530 21.4310 C.ar 1 F77 -0.0263
|
| 34 |
+
22 C22 16.7760 29.8410 20.5710 C.ar 1 F77 -0.0365
|
| 35 |
+
23 F23 19.3510 27.9740 22.3150 F 1 F77 -0.1834
|
| 36 |
+
24 H1 20.5768 34.9306 16.0274 H 1 F77 0.0247
|
| 37 |
+
25 H2 20.5687 33.3658 16.9093 H 1 F77 0.0247
|
| 38 |
+
26 H3 19.2725 34.5726 17.2095 H 1 F77 0.0247
|
| 39 |
+
27 H4 19.7711 33.0918 14.5669 H 1 F77 0.0378
|
| 40 |
+
28 H5 18.4749 34.2987 14.8672 H 1 F77 0.0378
|
| 41 |
+
29 H6 16.3983 33.6869 15.8579 H 1 F77 0.0519
|
| 42 |
+
30 H7 14.8338 31.9090 16.6684 H 1 F77 0.0419
|
| 43 |
+
31 H8 20.6784 31.6181 15.4772 H 1 F77 0.0382
|
| 44 |
+
32 H9 20.2387 29.9218 15.0826 H 1 F77 0.0382
|
| 45 |
+
33 H10 20.6119 30.3816 16.7785 H 1 F77 0.0382
|
| 46 |
+
34 H11 15.1918 28.6579 16.5500 H 1 F77 0.2157
|
| 47 |
+
35 H12 16.2306 26.6978 19.2912 H 1 F77 0.0627
|
| 48 |
+
36 H13 18.1576 26.1808 20.8201 H 1 F77 0.0604
|
| 49 |
+
37 H14 18.3094 30.3368 22.0270 H 1 F77 0.0604
|
| 50 |
+
38 H15 16.3937 30.8530 20.5017 H 1 F77 0.0627
|
| 51 |
+
@<TRIPOS>BOND
|
| 52 |
+
1 1 2 1
|
| 53 |
+
2 2 3 1
|
| 54 |
+
3 3 4 ar
|
| 55 |
+
4 3 8 ar
|
| 56 |
+
5 4 5 ar
|
| 57 |
+
6 5 6 ar
|
| 58 |
+
7 6 7 ar
|
| 59 |
+
8 6 13 1
|
| 60 |
+
9 7 8 ar
|
| 61 |
+
10 7 10 1
|
| 62 |
+
11 8 9 1
|
| 63 |
+
12 10 11 ar
|
| 64 |
+
13 10 12 ar
|
| 65 |
+
14 13 14 am
|
| 66 |
+
15 14 15 2
|
| 67 |
+
16 14 16 2
|
| 68 |
+
17 14 17 1
|
| 69 |
+
18 17 18 ar
|
| 70 |
+
19 17 22 ar
|
| 71 |
+
20 18 19 ar
|
| 72 |
+
21 19 20 ar
|
| 73 |
+
22 20 21 ar
|
| 74 |
+
23 20 23 1
|
| 75 |
+
24 21 22 ar
|
| 76 |
+
25 1 24 1
|
| 77 |
+
26 1 25 1
|
| 78 |
+
27 1 26 1
|
| 79 |
+
28 2 27 1
|
| 80 |
+
29 2 28 1
|
| 81 |
+
30 4 29 1
|
| 82 |
+
31 5 30 1
|
| 83 |
+
32 9 31 1
|
| 84 |
+
33 9 32 1
|
| 85 |
+
34 9 33 1
|
| 86 |
+
35 13 34 1
|
| 87 |
+
36 18 35 1
|
| 88 |
+
37 19 36 1
|
| 89 |
+
38 21 37 1
|
| 90 |
+
39 22 38 1
|
| 91 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 92 |
+
1 F77 1
|
| 93 |
+
|
2ea2/2ea2_ligand.sdf
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2ea2_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
19.9380 34.1400 16.4480 C 0 0 0 0 0
|
| 6 |
+
19.0920 33.5110 15.3240 C 0 0 0 0 0
|
| 7 |
+
18.1750 32.4030 15.8190 C 0 0 0 0 0
|
| 8 |
+
16.7760 32.6880 16.0440 C 0 0 0 0 0
|
| 9 |
+
15.8790 31.6690 16.5100 C 0 0 0 0 0
|
| 10 |
+
16.3490 30.3280 16.7710 C 0 0 0 0 0
|
| 11 |
+
17.7540 30.0170 16.5550 C 0 0 0 0 0
|
| 12 |
+
18.6610 31.0510 16.0750 C 0 0 0 0 0
|
| 13 |
+
20.1560 30.7190 15.8360 C 0 0 0 0 0
|
| 14 |
+
18.2950 28.6650 16.8110 C 0 0 0 0 0
|
| 15 |
+
17.8230 27.6520 16.0710 O 0 0 0 0 0
|
| 16 |
+
19.0990 28.4970 17.6750 O 0 0 0 0 0
|
| 17 |
+
15.4730 29.3430 17.2220 N 0 0 0 0 0
|
| 18 |
+
14.8530 29.1810 18.7260 S 0 0 0 0 0
|
| 19 |
+
13.9540 28.0640 18.6920 O 0 0 0 0 0
|
| 20 |
+
14.2850 30.4760 19.0650 O 0 0 0 0 0
|
| 21 |
+
16.1930 28.8130 19.8010 C 0 0 0 0 0
|
| 22 |
+
16.6840 27.4840 19.8840 C 0 0 0 0 0
|
| 23 |
+
17.7690 27.1900 20.7450 C 0 0 0 0 0
|
| 24 |
+
18.3340 28.2370 21.5030 C 0 0 0 0 0
|
| 25 |
+
17.8560 29.5530 21.4310 C 0 0 0 0 0
|
| 26 |
+
16.7760 29.8410 20.5710 C 0 0 0 0 0
|
| 27 |
+
19.3510 27.9740 22.3150 F 0 0 0 0 0
|
| 28 |
+
19.2774 34.5683 17.2019 H 0 0 0 0 0
|
| 29 |
+
20.5624 33.3719 16.9043 H 0 0 0 0 0
|
| 30 |
+
20.5704 34.9232 16.0301 H 0 0 0 0 0
|
| 31 |
+
19.7773 33.0748 14.5972 H 0 0 0 0 0
|
| 32 |
+
18.4655 34.2963 14.9010 H 0 0 0 0 0
|
| 33 |
+
16.3962 33.6924 15.8569 H 0 0 0 0 0
|
| 34 |
+
14.8281 31.9104 16.6693 H 0 0 0 0 0
|
| 35 |
+
20.4046 30.9007 14.7904 H 0 0 0 0 0
|
| 36 |
+
20.7738 31.3520 16.4730 H 0 0 0 0 0
|
| 37 |
+
20.3373 29.6716 16.0772 H 0 0 0 0 0
|
| 38 |
+
17.1898 27.9906 15.4338 H 0 0 0 0 0
|
| 39 |
+
15.1862 28.6442 16.5366 H 0 0 0 0 0
|
| 40 |
+
16.2281 26.6935 19.2879 H 0 0 0 0 0
|
| 41 |
+
18.1597 26.1753 20.8206 H 0 0 0 0 0
|
| 42 |
+
18.3119 30.3411 22.0303 H 0 0 0 0 0
|
| 43 |
+
16.3916 30.8586 20.5013 H 0 0 0 0 0
|
| 44 |
+
1 2 1 0 0 0
|
| 45 |
+
2 3 1 0 0 0
|
| 46 |
+
3 4 4 0 0 0
|
| 47 |
+
3 8 4 0 0 0
|
| 48 |
+
4 5 4 0 0 0
|
| 49 |
+
5 6 4 0 0 0
|
| 50 |
+
6 7 4 0 0 0
|
| 51 |
+
6 13 1 0 0 0
|
| 52 |
+
7 8 4 0 0 0
|
| 53 |
+
7 10 1 0 0 0
|
| 54 |
+
8 9 1 0 0 0
|
| 55 |
+
10 11 1 0 0 0
|
| 56 |
+
10 12 2 0 0 0
|
| 57 |
+
13 14 1 0 0 0
|
| 58 |
+
14 15 2 0 0 0
|
| 59 |
+
14 16 2 0 0 0
|
| 60 |
+
14 17 1 0 0 0
|
| 61 |
+
17 18 4 0 0 0
|
| 62 |
+
17 22 4 0 0 0
|
| 63 |
+
18 19 4 0 0 0
|
| 64 |
+
19 20 4 0 0 0
|
| 65 |
+
20 21 4 0 0 0
|
| 66 |
+
20 23 1 0 0 0
|
| 67 |
+
21 22 4 0 0 0
|
| 68 |
+
1 24 1 0 0 0
|
| 69 |
+
1 25 1 0 0 0
|
| 70 |
+
1 26 1 0 0 0
|
| 71 |
+
2 27 1 0 0 0
|
| 72 |
+
2 28 1 0 0 0
|
| 73 |
+
4 29 1 0 0 0
|
| 74 |
+
5 30 1 0 0 0
|
| 75 |
+
9 31 1 0 0 0
|
| 76 |
+
9 32 1 0 0 0
|
| 77 |
+
9 33 1 0 0 0
|
| 78 |
+
11 34 1 0 0 0
|
| 79 |
+
13 35 1 0 0 0
|
| 80 |
+
18 36 1 0 0 0
|
| 81 |
+
19 37 1 0 0 0
|
| 82 |
+
21 38 1 0 0 0
|
| 83 |
+
22 39 1 0 0 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|
2ea2/2ea2_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ea2/2ea2_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2h4k/2h4k_ligand.mol2
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2h4k_ligand
|
| 7 |
+
27 28 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 46.3160 8.7190 0.0150 C.ar 1 509 -0.0616
|
| 14 |
+
2 C2 45.0090 9.2180 -0.0350 C.ar 1 509 -0.0610
|
| 15 |
+
3 C3 44.7480 10.5400 0.3400 C.ar 1 509 -0.0525
|
| 16 |
+
4 C4 45.8110 11.3700 0.7390 C.ar 1 509 -0.0044
|
| 17 |
+
5 C5 47.1210 10.8600 0.7890 C.ar 1 509 -0.0525
|
| 18 |
+
6 C6 47.3750 9.5350 0.4210 C.ar 1 509 -0.0610
|
| 19 |
+
7 C7 45.5390 12.7420 1.1450 C.2 1 509 0.0483
|
| 20 |
+
8 C8 46.0050 13.4030 2.2410 C.2 1 509 0.0467
|
| 21 |
+
9 C9 45.5610 14.7340 2.3980 C.2 1 509 0.1014
|
| 22 |
+
10 C10 44.7080 15.0700 1.3730 C.2 1 509 0.0813
|
| 23 |
+
11 S1 44.4990 13.7740 0.2710 S.3 1 509 -0.0380
|
| 24 |
+
12 C11 43.9960 16.4520 1.1670 C.2 1 509 0.0555
|
| 25 |
+
13 O1 43.5570 16.6510 -0.0020 O.co2 1 509 -0.5699
|
| 26 |
+
14 O2 43.9340 17.2410 2.1580 O.co2 1 509 -0.5699
|
| 27 |
+
15 O3 45.9320 15.5320 3.4260 O.3 1 509 -0.3141
|
| 28 |
+
16 C12 47.1380 16.2780 3.2020 C.3 1 509 0.1195
|
| 29 |
+
17 C13 47.5240 17.0040 4.5010 C.2 1 509 0.0648
|
| 30 |
+
18 O4 48.5950 17.6430 4.4450 O.co2 1 509 -0.5663
|
| 31 |
+
19 O5 46.7690 16.9050 5.4950 O.co2 1 509 -0.5663
|
| 32 |
+
20 BR1 47.1990 12.6480 3.4640 Br 1 509 -0.0669
|
| 33 |
+
21 H1 46.5083 7.6893 -0.2640 H 1 509 0.0618
|
| 34 |
+
22 H2 44.1980 8.5789 -0.3648 H 1 509 0.0618
|
| 35 |
+
23 H3 43.7337 10.9221 0.3232 H 1 509 0.0627
|
| 36 |
+
24 H4 47.9363 11.4962 1.1139 H 1 509 0.0627
|
| 37 |
+
25 H5 48.3856 9.1440 0.4505 H 1 509 0.0618
|
| 38 |
+
26 H6 46.9730 17.0151 2.4023 H 1 509 0.0780
|
| 39 |
+
27 H7 47.9467 15.5928 2.9079 H 1 509 0.0780
|
| 40 |
+
@<TRIPOS>BOND
|
| 41 |
+
1 1 2 ar
|
| 42 |
+
2 1 6 ar
|
| 43 |
+
3 2 3 ar
|
| 44 |
+
4 3 4 ar
|
| 45 |
+
5 4 5 ar
|
| 46 |
+
6 4 7 1
|
| 47 |
+
7 5 6 ar
|
| 48 |
+
8 7 8 2
|
| 49 |
+
9 7 11 1
|
| 50 |
+
10 8 9 1
|
| 51 |
+
11 8 20 1
|
| 52 |
+
12 9 10 2
|
| 53 |
+
13 9 15 1
|
| 54 |
+
14 10 11 1
|
| 55 |
+
15 10 12 1
|
| 56 |
+
16 12 13 ar
|
| 57 |
+
17 12 14 ar
|
| 58 |
+
18 15 16 1
|
| 59 |
+
19 16 17 1
|
| 60 |
+
20 17 18 ar
|
| 61 |
+
21 17 19 ar
|
| 62 |
+
22 1 21 1
|
| 63 |
+
23 2 22 1
|
| 64 |
+
24 3 23 1
|
| 65 |
+
25 5 24 1
|
| 66 |
+
26 6 25 1
|
| 67 |
+
27 16 26 1
|
| 68 |
+
28 16 27 1
|
| 69 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 70 |
+
1 509 1
|
| 71 |
+
|
2h4k/2h4k_ligand.sdf
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2h4k_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
29 30 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
46.3160 8.7190 0.0150 C 0 0 0 0 0
|
| 6 |
+
45.0090 9.2180 -0.0350 C 0 0 0 0 0
|
| 7 |
+
44.7480 10.5400 0.3400 C 0 0 0 0 0
|
| 8 |
+
45.8110 11.3700 0.7390 C 0 0 0 0 0
|
| 9 |
+
47.1210 10.8600 0.7890 C 0 0 0 0 0
|
| 10 |
+
47.3750 9.5350 0.4210 C 0 0 0 0 0
|
| 11 |
+
45.5390 12.7420 1.1450 C 0 0 0 0 0
|
| 12 |
+
46.0050 13.4030 2.2410 C 0 0 0 0 0
|
| 13 |
+
45.5610 14.7340 2.3980 C 0 0 0 0 0
|
| 14 |
+
44.7080 15.0700 1.3730 C 0 0 0 0 0
|
| 15 |
+
44.4990 13.7740 0.2710 S 0 0 0 0 0
|
| 16 |
+
43.9960 16.4520 1.1670 C 0 0 0 0 0
|
| 17 |
+
43.5570 16.6510 -0.0020 O 0 0 0 0 0
|
| 18 |
+
43.9340 17.2410 2.1580 O 0 0 0 0 0
|
| 19 |
+
45.9320 15.5320 3.4260 O 0 0 0 0 0
|
| 20 |
+
47.1380 16.2780 3.2020 C 0 0 0 0 0
|
| 21 |
+
47.5240 17.0040 4.5010 C 0 0 0 0 0
|
| 22 |
+
48.5950 17.6430 4.4450 O 0 0 0 0 0
|
| 23 |
+
46.7690 16.9050 5.4950 O 0 0 0 0 0
|
| 24 |
+
47.1990 12.6480 3.4640 Br 0 0 0 0 0
|
| 25 |
+
46.5094 7.6836 -0.2656 H 0 0 0 0 0
|
| 26 |
+
44.1935 8.5753 -0.3667 H 0 0 0 0 0
|
| 27 |
+
43.7281 10.9242 0.3231 H 0 0 0 0 0
|
| 28 |
+
47.9408 11.4997 1.1157 H 0 0 0 0 0
|
| 29 |
+
48.3912 9.1419 0.4507 H 0 0 0 0 0
|
| 30 |
+
44.3480 16.8291 2.9199 H 0 0 0 0 0
|
| 31 |
+
46.9782 17.0062 2.4068 H 0 0 0 0 0
|
| 32 |
+
47.9398 15.6015 2.9061 H 0 0 0 0 0
|
| 33 |
+
46.0141 16.3568 5.2687 H 0 0 0 0 0
|
| 34 |
+
1 2 4 0 0 0
|
| 35 |
+
1 6 4 0 0 0
|
| 36 |
+
2 3 4 0 0 0
|
| 37 |
+
3 4 4 0 0 0
|
| 38 |
+
4 5 4 0 0 0
|
| 39 |
+
4 7 1 0 0 0
|
| 40 |
+
5 6 4 0 0 0
|
| 41 |
+
7 8 4 0 0 0
|
| 42 |
+
7 11 4 0 0 0
|
| 43 |
+
8 9 4 0 0 0
|
| 44 |
+
8 20 1 0 0 0
|
| 45 |
+
9 10 4 0 0 0
|
| 46 |
+
9 15 1 0 0 0
|
| 47 |
+
10 11 4 0 0 0
|
| 48 |
+
10 12 1 0 0 0
|
| 49 |
+
12 13 2 0 0 0
|
| 50 |
+
12 14 1 0 0 0
|
| 51 |
+
15 16 1 0 0 0
|
| 52 |
+
16 17 1 0 0 0
|
| 53 |
+
17 18 2 0 0 0
|
| 54 |
+
17 19 1 0 0 0
|
| 55 |
+
1 21 1 0 0 0
|
| 56 |
+
2 22 1 0 0 0
|
| 57 |
+
3 23 1 0 0 0
|
| 58 |
+
5 24 1 0 0 0
|
| 59 |
+
6 25 1 0 0 0
|
| 60 |
+
14 26 1 0 0 0
|
| 61 |
+
16 27 1 0 0 0
|
| 62 |
+
16 28 1 0 0 0
|
| 63 |
+
19 29 1 0 0 0
|
| 64 |
+
M END
|
| 65 |
+
$$$$
|
2h4k/2h4k_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2h4k/2h4k_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2k46/2k46_ligand.mol2
ADDED
|
@@ -0,0 +1,107 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:59 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2k46_ligand
|
| 7 |
+
45 46 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O2 -16.1360 -6.4720 -3.2400 O.3 1 NGR -0.3841
|
| 14 |
+
2 C1 -18.0500 -6.2190 -4.7560 C.3 1 NGR 0.1884
|
| 15 |
+
3 OA -18.7610 -5.5860 -3.6750 O.3 1 NGR -0.3401
|
| 16 |
+
4 C2 -16.4940 -6.0750 -4.5570 C.3 1 NGR 0.1341
|
| 17 |
+
5 C3 -16.0250 -4.5850 -4.8330 C.3 1 NGR 0.1141
|
| 18 |
+
6 O3 -14.6040 -4.5310 -4.7880 O.3 1 NGR -0.3864
|
| 19 |
+
7 C4 -16.5120 -4.0560 -6.2360 C.3 1 NGR 0.1119
|
| 20 |
+
8 O4 -16.1710 -2.6790 -6.3640 O.3 1 NGR -0.3865
|
| 21 |
+
9 C5 -18.0750 -4.2390 -6.3830 C.3 1 NGR 0.1130
|
| 22 |
+
10 O5 -18.4470 -5.6600 -6.0810 O.3 1 NGR -0.3405
|
| 23 |
+
11 C6 -18.6000 -3.9220 -7.7920 C.3 1 NGR 0.0730
|
| 24 |
+
12 O6 -18.5180 -4.9100 -8.8080 O.3 1 NGR -0.3924
|
| 25 |
+
13 C11 -22.4510 -5.4180 -2.5600 C.3 1 NGR 0.1854
|
| 26 |
+
14 O11 -23.2030 -5.9040 -3.6620 O.3 1 NGR -0.3649
|
| 27 |
+
15 C12 -21.0760 -4.9020 -3.1260 C.3 1 NGR 0.1343
|
| 28 |
+
16 O12 -21.2240 -4.1290 -4.3120 O.3 1 NGR -0.3841
|
| 29 |
+
17 C13 -20.0680 -6.1210 -3.3000 C.3 1 NGR 0.1206
|
| 30 |
+
18 C14 -19.9310 -6.9870 -1.9810 C.3 1 NGR 0.1123
|
| 31 |
+
19 O14 -19.0680 -8.0980 -2.2070 O.3 1 NGR -0.3865
|
| 32 |
+
20 C15 -21.3690 -7.4490 -1.5280 C.3 1 NGR 0.1130
|
| 33 |
+
21 O15 -22.2940 -6.2930 -1.3670 O.3 1 NGR -0.3407
|
| 34 |
+
22 C16 -21.2640 -8.3230 -0.2720 C.3 1 NGR 0.0730
|
| 35 |
+
23 O16 -20.3580 -7.8160 0.7060 O.3 1 NGR -0.3924
|
| 36 |
+
24 H1 -16.5854 -5.9199 -2.6108 H 1 NGR 0.2101
|
| 37 |
+
25 H2 -18.3023 -7.2896 -4.7472 H 1 NGR 0.0938
|
| 38 |
+
26 H3 -15.9869 -6.7376 -5.2738 H 1 NGR 0.0671
|
| 39 |
+
27 H4 -16.4391 -3.9347 -4.0484 H 1 NGR 0.0648
|
| 40 |
+
28 H5 -14.3167 -3.6406 -4.9527 H 1 NGR 0.2100
|
| 41 |
+
29 H6 -16.0094 -4.6280 -7.0298 H 1 NGR 0.0647
|
| 42 |
+
30 H7 -15.2287 -2.5796 -6.2956 H 1 NGR 0.2100
|
| 43 |
+
31 H8 -18.5690 -3.5694 -5.6636 H 1 NGR 0.0647
|
| 44 |
+
32 H9 -18.0407 -3.0459 -8.1521 H 1 NGR 0.0584
|
| 45 |
+
33 H10 -19.6631 -3.6601 -7.6858 H 1 NGR 0.0584
|
| 46 |
+
34 H11 -19.0100 -5.6778 -8.5419 H 1 NGR 0.2095
|
| 47 |
+
35 H12 -22.9962 -4.5369 -2.1906 H 1 NGR 0.0935
|
| 48 |
+
36 H13 -23.2202 -5.2461 -4.3470 H 1 NGR 0.2126
|
| 49 |
+
37 H14 -20.6446 -4.2321 -2.3677 H 1 NGR 0.0671
|
| 50 |
+
38 H15 -21.6353 -4.6589 -4.9847 H 1 NGR 0.2101
|
| 51 |
+
39 H16 -20.4381 -6.7718 -4.1059 H 1 NGR 0.0651
|
| 52 |
+
40 H17 -19.4941 -6.3636 -1.1870 H 1 NGR 0.0647
|
| 53 |
+
41 H18 -18.2089 -7.7833 -2.4629 H 1 NGR 0.2100
|
| 54 |
+
42 H19 -21.7825 -8.0791 -2.3293 H 1 NGR 0.0647
|
| 55 |
+
43 H20 -20.9243 -9.3248 -0.5736 H 1 NGR 0.0584
|
| 56 |
+
44 H21 -22.2621 -8.3962 0.1844 H 1 NGR 0.0584
|
| 57 |
+
45 H22 -19.4880 -7.7561 0.3292 H 1 NGR 0.2095
|
| 58 |
+
@<TRIPOS>BOND
|
| 59 |
+
1 4 1 1
|
| 60 |
+
2 3 2 1
|
| 61 |
+
3 2 4 1
|
| 62 |
+
4 2 10 1
|
| 63 |
+
5 17 3 1
|
| 64 |
+
6 4 5 1
|
| 65 |
+
7 5 6 1
|
| 66 |
+
8 5 7 1
|
| 67 |
+
9 7 8 1
|
| 68 |
+
10 9 7 1
|
| 69 |
+
11 10 9 1
|
| 70 |
+
12 9 11 1
|
| 71 |
+
13 11 12 1
|
| 72 |
+
14 13 14 1
|
| 73 |
+
15 15 13 1
|
| 74 |
+
16 13 21 1
|
| 75 |
+
17 15 16 1
|
| 76 |
+
18 15 17 1
|
| 77 |
+
19 17 18 1
|
| 78 |
+
20 18 19 1
|
| 79 |
+
21 18 20 1
|
| 80 |
+
22 20 21 1
|
| 81 |
+
23 20 22 1
|
| 82 |
+
24 22 23 1
|
| 83 |
+
25 1 24 1
|
| 84 |
+
26 2 25 1
|
| 85 |
+
27 4 26 1
|
| 86 |
+
28 5 27 1
|
| 87 |
+
29 6 28 1
|
| 88 |
+
30 7 29 1
|
| 89 |
+
31 8 30 1
|
| 90 |
+
32 9 31 1
|
| 91 |
+
33 11 32 1
|
| 92 |
+
34 11 33 1
|
| 93 |
+
35 12 34 1
|
| 94 |
+
36 13 35 1
|
| 95 |
+
37 14 36 1
|
| 96 |
+
38 15 37 1
|
| 97 |
+
39 16 38 1
|
| 98 |
+
40 17 39 1
|
| 99 |
+
41 18 40 1
|
| 100 |
+
42 19 41 1
|
| 101 |
+
43 20 42 1
|
| 102 |
+
44 22 43 1
|
| 103 |
+
45 22 44 1
|
| 104 |
+
46 23 45 1
|
| 105 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 106 |
+
1 NGR 1
|
| 107 |
+
|
2k46/2k46_ligand.sdf
ADDED
|
@@ -0,0 +1,97 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2k46_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
45 46 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-16.1360 -6.4720 -3.2400 O 0 0 0 0 0
|
| 6 |
+
-18.0500 -6.2190 -4.7560 C 0 0 0 0 0
|
| 7 |
+
-18.7610 -5.5860 -3.6750 O 0 0 0 0 0
|
| 8 |
+
-16.4940 -6.0750 -4.5570 C 0 0 0 0 0
|
| 9 |
+
-16.0250 -4.5850 -4.8330 C 0 0 0 0 0
|
| 10 |
+
-14.6040 -4.5310 -4.7880 O 0 0 0 0 0
|
| 11 |
+
-16.5120 -4.0560 -6.2360 C 0 0 0 0 0
|
| 12 |
+
-16.1710 -2.6790 -6.3640 O 0 0 0 0 0
|
| 13 |
+
-18.0750 -4.2390 -6.3830 C 0 0 0 0 0
|
| 14 |
+
-18.4470 -5.6600 -6.0810 O 0 0 0 0 0
|
| 15 |
+
-18.6000 -3.9220 -7.7920 C 0 0 0 0 0
|
| 16 |
+
-18.5180 -4.9100 -8.8080 O 0 0 0 0 0
|
| 17 |
+
-22.4510 -5.4180 -2.5600 C 0 0 0 0 0
|
| 18 |
+
-23.2030 -5.9040 -3.6620 O 0 0 0 0 0
|
| 19 |
+
-21.0760 -4.9020 -3.1260 C 0 0 0 0 0
|
| 20 |
+
-21.2240 -4.1290 -4.3120 O 0 0 0 0 0
|
| 21 |
+
-20.0680 -6.1210 -3.3000 C 0 0 0 0 0
|
| 22 |
+
-19.9310 -6.9870 -1.9810 C 0 0 0 0 0
|
| 23 |
+
-19.0680 -8.0980 -2.2070 O 0 0 0 0 0
|
| 24 |
+
-21.3690 -7.4490 -1.5280 C 0 0 0 0 0
|
| 25 |
+
-22.2940 -6.2930 -1.3670 O 0 0 0 0 0
|
| 26 |
+
-21.2640 -8.3230 -0.2720 C 0 0 0 0 0
|
| 27 |
+
-20.3580 -7.8160 0.7060 O 0 0 0 0 0
|
| 28 |
+
-16.4263 -7.3745 -3.0890 H 0 0 0 0 0
|
| 29 |
+
-18.3162 -7.2759 -4.7428 H 0 0 0 0 0
|
| 30 |
+
-15.9908 -6.7249 -5.2729 H 0 0 0 0 0
|
| 31 |
+
-16.4673 -3.9502 -4.0652 H 0 0 0 0 0
|
| 32 |
+
-14.2995 -4.8518 -3.9360 H 0 0 0 0 0
|
| 33 |
+
-16.0218 -4.6295 -7.0227 H 0 0 0 0 0
|
| 34 |
+
-15.2208 -2.5761 -6.2736 H 0 0 0 0 0
|
| 35 |
+
-18.5242 -3.5351 -5.6824 H 0 0 0 0 0
|
| 36 |
+
-17.9671 -3.1083 -8.1461 H 0 0 0 0 0
|
| 37 |
+
-19.6682 -3.7523 -7.6572 H 0 0 0 0 0
|
| 38 |
+
-18.8848 -4.5602 -9.6233 H 0 0 0 0 0
|
| 39 |
+
-23.0467 -4.6195 -2.1176 H 0 0 0 0 0
|
| 40 |
+
-24.0515 -6.2279 -3.3510 H 0 0 0 0 0
|
| 41 |
+
-20.6462 -4.2141 -2.3979 H 0 0 0 0 0
|
| 42 |
+
-20.3598 -3.8402 -4.6143 H 0 0 0 0 0
|
| 43 |
+
-20.4601 -6.7815 -4.0734 H 0 0 0 0 0
|
| 44 |
+
-19.4863 -6.3915 -1.1837 H 0 0 0 0 0
|
| 45 |
+
-18.9940 -8.6135 -1.4006 H 0 0 0 0 0
|
| 46 |
+
-21.8102 -8.0623 -2.3137 H 0 0 0 0 0
|
| 47 |
+
-20.8931 -9.2991 -0.5846 H 0 0 0 0 0
|
| 48 |
+
-22.2527 -8.3555 0.1858 H 0 0 0 0 0
|
| 49 |
+
-20.3406 -8.4078 1.4617 H 0 0 0 0 0
|
| 50 |
+
4 1 1 0 0 0
|
| 51 |
+
3 2 1 0 0 0
|
| 52 |
+
2 4 1 0 0 0
|
| 53 |
+
2 10 1 0 0 0
|
| 54 |
+
17 3 1 0 0 0
|
| 55 |
+
4 5 1 0 0 0
|
| 56 |
+
5 6 1 0 0 0
|
| 57 |
+
5 7 1 0 0 0
|
| 58 |
+
7 8 1 0 0 0
|
| 59 |
+
9 7 1 0 0 0
|
| 60 |
+
10 9 1 0 0 0
|
| 61 |
+
9 11 1 0 0 0
|
| 62 |
+
11 12 1 0 0 0
|
| 63 |
+
13 14 1 0 0 0
|
| 64 |
+
15 13 1 0 0 0
|
| 65 |
+
13 21 1 0 0 0
|
| 66 |
+
15 16 1 0 0 0
|
| 67 |
+
15 17 1 0 0 0
|
| 68 |
+
17 18 1 0 0 0
|
| 69 |
+
18 19 1 0 0 0
|
| 70 |
+
18 20 1 0 0 0
|
| 71 |
+
20 21 1 0 0 0
|
| 72 |
+
20 22 1 0 0 0
|
| 73 |
+
22 23 1 0 0 0
|
| 74 |
+
1 24 1 0 0 0
|
| 75 |
+
2 25 1 0 0 0
|
| 76 |
+
4 26 1 0 0 0
|
| 77 |
+
5 27 1 0 0 0
|
| 78 |
+
6 28 1 0 0 0
|
| 79 |
+
7 29 1 0 0 0
|
| 80 |
+
8 30 1 0 0 0
|
| 81 |
+
9 31 1 0 0 0
|
| 82 |
+
11 32 1 0 0 0
|
| 83 |
+
11 33 1 0 0 0
|
| 84 |
+
12 34 1 0 0 0
|
| 85 |
+
13 35 1 0 0 0
|
| 86 |
+
14 36 1 0 0 0
|
| 87 |
+
15 37 1 0 0 0
|
| 88 |
+
16 38 1 0 0 0
|
| 89 |
+
17 39 1 0 0 0
|
| 90 |
+
18 40 1 0 0 0
|
| 91 |
+
19 41 1 0 0 0
|
| 92 |
+
20 42 1 0 0 0
|
| 93 |
+
22 43 1 0 0 0
|
| 94 |
+
22 44 1 0 0 0
|
| 95 |
+
23 45 1 0 0 0
|
| 96 |
+
M END
|
| 97 |
+
$$$$
|
2k46/2k46_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2k46/2k46_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2p59/2p59_ligand.mol2
ADDED
|
@@ -0,0 +1,234 @@
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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 21:12:58 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2p59_ligand
|
| 7 |
+
107 111 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 84.4040 76.1350 48.9260 C.3 1 GG4 -0.0134
|
| 14 |
+
2 C2 83.6740 76.0340 50.3010 C.3 1 GG4 0.0509
|
| 15 |
+
3 C3 76.1180 75.6710 49.7570 C.3 1 GG4 -0.0526
|
| 16 |
+
4 C4 90.3060 68.6870 49.8650 C.3 1 GG4 0.0788
|
| 17 |
+
5 C5 76.7550 75.7760 51.1550 C.3 1 GG4 -0.0460
|
| 18 |
+
6 C6 79.1460 75.7660 49.9960 C.3 1 GG4 -0.0460
|
| 19 |
+
7 O1 78.5130 80.5220 58.6130 O.2 1 GG4 -0.4663
|
| 20 |
+
8 C7 91.2530 69.7900 50.5010 C.2 1 GG4 -0.0567
|
| 21 |
+
9 C8 78.8800 75.7390 52.5170 C.3 1 GG4 0.1359
|
| 22 |
+
10 C9 82.3810 74.3900 52.5990 C.3 1 GG4 0.1360
|
| 23 |
+
11 C10 84.5070 73.6370 49.3030 C.3 1 GG4 0.1342
|
| 24 |
+
12 C11 85.9630 70.0460 50.0160 C.3 1 GG4 0.0850
|
| 25 |
+
13 C12 78.4450 75.7150 48.6310 C.3 1 GG4 -0.0526
|
| 26 |
+
14 C13 80.3980 75.9340 52.5000 C.2 1 GG4 0.2042
|
| 27 |
+
15 O2 87.6160 70.8710 48.2210 O.3 1 GG4 -0.3691
|
| 28 |
+
16 O3 78.5940 81.0000 56.3020 O.2 1 GG4 -0.4663
|
| 29 |
+
17 C14 83.1230 73.5110 51.5860 C.2 1 GG4 0.2072
|
| 30 |
+
18 N1 89.1830 69.2100 49.0520 N.am 1 GG4 -0.2745
|
| 31 |
+
19 C15 85.5330 72.6260 49.8790 C.2 1 GG4 0.2023
|
| 32 |
+
20 C16 77.0630 75.0140 48.7230 C.3 1 GG4 -0.0530
|
| 33 |
+
21 O6 80.9210 77.0130 52.8220 O.2 1 GG4 -0.3944
|
| 34 |
+
22 C17 78.2450 76.1710 51.1770 C.3 1 GG4 -0.0006
|
| 35 |
+
23 C18 82.7000 74.2760 54.1770 C.3 1 GG4 0.0026
|
| 36 |
+
24 C19 85.1920 74.8530 48.6620 C.3 1 GG4 -0.0073
|
| 37 |
+
25 C20 85.1510 68.8490 50.5370 C.3 1 GG4 -0.0255
|
| 38 |
+
26 C21 82.4240 75.6350 54.9300 C.3 1 GG4 -0.0558
|
| 39 |
+
27 N4 81.0500 74.8100 52.1050 N.am 1 GG4 -0.2632
|
| 40 |
+
28 O7 83.2280 72.2820 51.7470 O.2 1 GG4 -0.3942
|
| 41 |
+
29 O8 86.6260 73.0130 50.3610 O.2 1 GG4 -0.3945
|
| 42 |
+
30 N2 77.9760 76.3970 57.3610 N.pl3 1 GG4 -0.0489
|
| 43 |
+
31 C22 84.2580 73.9930 54.3440 C.3 1 GG4 -0.0558
|
| 44 |
+
32 C23 81.7710 73.1060 54.8210 C.3 1 GG4 -0.0558
|
| 45 |
+
33 C24 84.1000 69.2030 51.5750 C.3 1 GG4 -0.0536
|
| 46 |
+
34 C25 85.0160 77.5350 48.6840 C.3 1 GG4 -0.0479
|
| 47 |
+
35 C26 86.8650 69.6570 48.7370 C.3 1 GG4 0.1662
|
| 48 |
+
36 C27 84.6120 76.4140 51.4640 C.3 1 GG4 -0.0292
|
| 49 |
+
37 C28 90.4530 69.4040 51.2790 C.2 1 GG4 -0.0567
|
| 50 |
+
38 N3 78.2160 76.2740 53.7120 N.am 1 GG4 -0.2340
|
| 51 |
+
39 O10 87.6070 67.6810 49.7150 O.2 1 GG4 -0.3941
|
| 52 |
+
40 N5 83.6700 74.3810 50.3910 N.am 1 GG4 -0.2465
|
| 53 |
+
41 N6 85.1090 71.2710 49.8070 N.am 1 GG4 -0.2772
|
| 54 |
+
42 C32 87.9180 68.7560 49.2130 C.2 1 GG4 0.2080
|
| 55 |
+
43 C33 84.7820 69.1510 52.9260 C.3 1 GG4 -0.0652
|
| 56 |
+
44 O12 78.7660 74.5420 55.1950 O.2 1 GG4 -0.2778
|
| 57 |
+
45 C41 78.4770 75.7330 54.9740 C.2 1 GG4 0.3908
|
| 58 |
+
46 C29 85.7120 77.4720 51.1440 C.3 1 GG4 -0.0509
|
| 59 |
+
47 C30 85.3360 78.3720 49.9480 C.3 1 GG4 -0.0527
|
| 60 |
+
48 C31 78.0050 77.6380 58.0400 C.2 1 GG4 0.2762
|
| 61 |
+
49 C36 78.3800 76.6720 56.0200 C.2 1 GG4 0.3624
|
| 62 |
+
50 C34 78.6920 78.0790 55.7830 C.2 1 GG4 0.2105
|
| 63 |
+
51 C35 78.4380 78.6800 57.0880 C.2 1 GG4 0.3123
|
| 64 |
+
52 N7 78.5280 80.1810 57.3320 N.2 1 GG4 -0.1433
|
| 65 |
+
53 H1 83.6012 76.0919 48.1752 H 1 GG4 0.0325
|
| 66 |
+
54 H2 82.6959 76.5357 50.3405 H 1 GG4 0.0563
|
| 67 |
+
55 H3 75.8629 76.6827 49.4087 H 1 GG4 0.0265
|
| 68 |
+
56 H4 75.2018 75.0668 49.8313 H 1 GG4 0.0265
|
| 69 |
+
57 H5 90.5937 67.6539 49.6204 H 1 GG4 0.0645
|
| 70 |
+
58 H6 76.6566 74.7970 51.6468 H 1 GG4 0.0270
|
| 71 |
+
59 H7 76.1957 76.5313 51.7265 H 1 GG4 0.0270
|
| 72 |
+
60 H8 79.9687 76.4931 49.9299 H 1 GG4 0.0270
|
| 73 |
+
61 H9 79.5555 74.7670 50.2066 H 1 GG4 0.0270
|
| 74 |
+
62 H10 92.0921 70.4630 50.3311 H 1 GG4 0.0596
|
| 75 |
+
63 H11 78.7256 74.6514 52.5745 H 1 GG4 0.0803
|
| 76 |
+
64 H12 82.9212 75.3323 52.4251 H 1 GG4 0.0805
|
| 77 |
+
65 H13 83.8566 73.1121 48.5878 H 1 GG4 0.0802
|
| 78 |
+
66 H14 86.6715 70.3069 50.8160 H 1 GG4 0.0607
|
| 79 |
+
67 H15 79.0799 75.1605 47.9243 H 1 GG4 0.0265
|
| 80 |
+
68 H16 78.3003 76.7424 48.2656 H 1 GG4 0.0265
|
| 81 |
+
69 H17 86.9938 71.5421 47.9659 H 1 GG4 0.2134
|
| 82 |
+
70 H18 89.3642 69.9160 48.3673 H 1 GG4 0.1861
|
| 83 |
+
71 H19 76.5830 75.0550 47.7341 H 1 GG4 0.0265
|
| 84 |
+
72 H20 77.2213 73.9641 49.0106 H 1 GG4 0.0265
|
| 85 |
+
73 H21 78.2470 77.2709 51.1674 H 1 GG4 0.0348
|
| 86 |
+
74 H22 86.2021 74.9595 49.0843 H 1 GG4 0.0316
|
| 87 |
+
75 H23 85.2635 74.6932 47.5760 H 1 GG4 0.0316
|
| 88 |
+
76 H24 85.8505 68.1299 50.9882 H 1 GG4 0.0290
|
| 89 |
+
77 H25 84.6438 68.3796 49.6812 H 1 GG4 0.0290
|
| 90 |
+
78 H26 82.6531 75.5149 55.9991 H 1 GG4 0.0237
|
| 91 |
+
79 H27 81.3662 75.9121 54.8106 H 1 GG4 0.0237
|
| 92 |
+
80 H28 83.0603 76.4254 54.5052 H 1 GG4 0.0237
|
| 93 |
+
81 H29 80.5986 74.2239 51.4321 H 1 GG4 0.1884
|
| 94 |
+
82 H30 77.7162 75.4813 57.7545 H 1 GG4 0.3132
|
| 95 |
+
83 H31 84.5161 73.0516 53.8368 H 1 GG4 0.0237
|
| 96 |
+
84 H32 84.5036 73.9127 55.4132 H 1 GG4 0.0237
|
| 97 |
+
85 H33 84.8307 74.8191 53.8973 H 1 GG4 0.0237
|
| 98 |
+
86 H34 80.7103 73.3578 54.6745 H 1 GG4 0.0237
|
| 99 |
+
87 H35 81.9823 73.0207 55.8971 H 1 GG4 0.0237
|
| 100 |
+
88 H36 81.9922 72.1485 54.3268 H 1 GG4 0.0237
|
| 101 |
+
89 H37 83.2741 68.4773 51.5400 H 1 GG4 0.0263
|
| 102 |
+
90 H38 83.7084 70.2137 51.3875 H 1 GG4 0.0263
|
| 103 |
+
91 H39 84.3055 78.1102 48.0722 H 1 GG4 0.0269
|
| 104 |
+
92 H40 85.9541 77.3988 48.1259 H 1 GG4 0.0269
|
| 105 |
+
93 H41 86.2507 69.1986 47.9480 H 1 GG4 0.0861
|
| 106 |
+
94 H42 85.1167 75.4968 51.8015 H 1 GG4 0.0288
|
| 107 |
+
95 H43 83.9908 76.8121 52.2798 H 1 GG4 0.0288
|
| 108 |
+
96 H44 90.0688 69.4850 52.2947 H 1 GG4 0.0596
|
| 109 |
+
97 H45 77.5708 77.0327 53.6222 H 1 GG4 0.1902
|
| 110 |
+
98 H46 84.1442 71.1140 49.5958 H 1 GG4 0.1857
|
| 111 |
+
99 H47 84.0558 69.4018 53.7132 H 1 GG4 0.0230
|
| 112 |
+
100 H48 85.6099 69.8749 52.9469 H 1 GG4 0.0230
|
| 113 |
+
101 H49 85.1756 68.1386 53.0993 H 1 GG4 0.0230
|
| 114 |
+
102 H50 86.6493 76.9464 50.9090 H 1 GG4 0.0266
|
| 115 |
+
103 H51 85.8597 78.1066 52.0303 H 1 GG4 0.0266
|
| 116 |
+
104 H52 84.4513 78.9689 50.2145 H 1 GG4 0.0265
|
| 117 |
+
105 H53 86.1788 79.0437 49.7277 H 1 GG4 0.0265
|
| 118 |
+
106 H54 77.7511 77.7974 59.0869 H 1 GG4 0.2916
|
| 119 |
+
107 H55 79.0289 78.5581 54.8649 H 1 GG4 0.1534
|
| 120 |
+
@<TRIPOS>BOND
|
| 121 |
+
1 2 1 1
|
| 122 |
+
2 24 1 1
|
| 123 |
+
3 1 34 1
|
| 124 |
+
4 2 36 1
|
| 125 |
+
5 40 2 1
|
| 126 |
+
6 5 3 1
|
| 127 |
+
7 3 20 1
|
| 128 |
+
8 4 8 1
|
| 129 |
+
9 18 4 1
|
| 130 |
+
10 4 37 1
|
| 131 |
+
11 22 5 1
|
| 132 |
+
12 6 13 1
|
| 133 |
+
13 22 6 1
|
| 134 |
+
14 52 7 2
|
| 135 |
+
15 37 8 2
|
| 136 |
+
16 9 14 1
|
| 137 |
+
17 9 22 1
|
| 138 |
+
18 38 9 1
|
| 139 |
+
19 10 17 1
|
| 140 |
+
20 10 23 1
|
| 141 |
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@<TRIPOS>SUBSTRUCTURE
|
| 233 |
+
1 GG4 1
|
| 234 |
+
|
2p59/2p59_ligand.sdf
ADDED
|
@@ -0,0 +1,222 @@
|
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|
|
|
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|
| 1 |
+
2p59_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
106110 0 0 0 0 0 0 0 0999 V2000
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+
5 59 1 0 0 0
|
| 174 |
+
6 60 1 0 0 0
|
| 175 |
+
6 61 1 0 0 0
|
| 176 |
+
8 62 1 0 0 0
|
| 177 |
+
9 63 1 0 0 0
|
| 178 |
+
10 64 1 0 0 0
|
| 179 |
+
11 65 1 0 0 0
|
| 180 |
+
12 66 1 0 0 0
|
| 181 |
+
13 67 1 0 0 0
|
| 182 |
+
13 68 1 0 0 0
|
| 183 |
+
15 69 1 0 0 0
|
| 184 |
+
18 70 1 0 0 0
|
| 185 |
+
20 71 1 0 0 0
|
| 186 |
+
20 72 1 0 0 0
|
| 187 |
+
22 73 1 0 0 0
|
| 188 |
+
24 74 1 0 0 0
|
| 189 |
+
24 75 1 0 0 0
|
| 190 |
+
25 76 1 0 0 0
|
| 191 |
+
25 77 1 0 0 0
|
| 192 |
+
26 78 1 0 0 0
|
| 193 |
+
26 79 1 0 0 0
|
| 194 |
+
26 80 1 0 0 0
|
| 195 |
+
27 81 1 0 0 0
|
| 196 |
+
31 82 1 0 0 0
|
| 197 |
+
31 83 1 0 0 0
|
| 198 |
+
31 84 1 0 0 0
|
| 199 |
+
32 85 1 0 0 0
|
| 200 |
+
32 86 1 0 0 0
|
| 201 |
+
32 87 1 0 0 0
|
| 202 |
+
33 88 1 0 0 0
|
| 203 |
+
33 89 1 0 0 0
|
| 204 |
+
34 90 1 0 0 0
|
| 205 |
+
34 91 1 0 0 0
|
| 206 |
+
35 92 1 0 0 0
|
| 207 |
+
36 93 1 0 0 0
|
| 208 |
+
36 94 1 0 0 0
|
| 209 |
+
37 95 1 0 0 0
|
| 210 |
+
38 96 1 0 0 0
|
| 211 |
+
41 97 1 0 0 0
|
| 212 |
+
43 98 1 0 0 0
|
| 213 |
+
43 99 1 0 0 0
|
| 214 |
+
43100 1 0 0 0
|
| 215 |
+
46101 1 0 0 0
|
| 216 |
+
46102 1 0 0 0
|
| 217 |
+
47103 1 0 0 0
|
| 218 |
+
47104 1 0 0 0
|
| 219 |
+
48105 1 0 0 0
|
| 220 |
+
50106 1 0 0 0
|
| 221 |
+
M END
|
| 222 |
+
$$$$
|
2p59/2p59_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2p59/2p59_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2wqb/2wqb_ligand.mol2
ADDED
|
@@ -0,0 +1,120 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:13:00 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2wqb_ligand
|
| 7 |
+
50 54 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 33.1710 42.4900 34.6710 C.ar 1 QQ1 -0.0638
|
| 14 |
+
2 C2 34.5110 42.7900 34.6760 C.ar 1 QQ1 -0.0635
|
| 15 |
+
3 C6 32.7440 41.2340 35.0320 C.ar 1 QQ1 -0.0635
|
| 16 |
+
4 C3 35.4390 41.8280 35.0530 C.ar 1 QQ1 -0.0568
|
| 17 |
+
5 C5 33.6570 40.2670 35.4100 C.ar 1 QQ1 -0.0568
|
| 18 |
+
6 C24 39.9340 44.6280 38.6820 C.ar 1 QQ1 0.0592
|
| 19 |
+
7 C10 36.8400 37.5910 36.0250 C.2 1 QQ1 0.1096
|
| 20 |
+
8 C4 35.0190 40.5520 35.4270 C.ar 1 QQ1 -0.0164
|
| 21 |
+
9 C21 37.9490 42.8740 38.2050 C.ar 1 QQ1 0.1005
|
| 22 |
+
10 C7 36.0050 39.5310 35.8530 C.2 1 QQ1 0.0525
|
| 23 |
+
11 C8 37.1460 39.6760 36.5800 C.2 1 QQ1 0.1366
|
| 24 |
+
12 C22 37.6820 44.1050 38.8950 C.ar 1 QQ1 0.1361
|
| 25 |
+
13 C26 39.2540 42.6780 37.8100 C.ar 1 QQ1 0.1253
|
| 26 |
+
14 C19 37.7570 40.8770 37.1690 C.2 1 QQ1 0.1374
|
| 27 |
+
15 C16 38.4270 37.3010 41.5580 C.3 1 QQ1 -0.0530
|
| 28 |
+
16 C15 39.7630 37.0380 40.9070 C.3 1 QQ1 -0.0527
|
| 29 |
+
17 C17 37.2910 37.0000 40.6280 C.3 1 QQ1 -0.0527
|
| 30 |
+
18 C14 39.8590 37.7820 39.5990 C.3 1 QQ1 -0.0476
|
| 31 |
+
19 C18 37.4570 37.7670 39.3370 C.3 1 QQ1 -0.0476
|
| 32 |
+
20 C13 38.7410 37.3700 38.6820 C.3 1 QQ1 -0.0128
|
| 33 |
+
21 C12 38.9070 37.9740 37.3360 C.3 1 QQ1 0.0629
|
| 34 |
+
22 N23 38.7140 44.9690 39.1170 N.ar 1 QQ1 -0.2635
|
| 35 |
+
23 N25 40.2640 43.5060 38.0260 N.ar 1 QQ1 -0.2751
|
| 36 |
+
24 N11 35.8190 38.1980 35.5130 N.2 1 QQ1 -0.2998
|
| 37 |
+
25 N20 37.1090 41.8160 37.8160 N.2 1 QQ1 -0.2930
|
| 38 |
+
26 N9 37.6780 38.4040 36.6840 N.pl3 1 QQ1 -0.2320
|
| 39 |
+
27 N28 36.4830 44.4680 39.3400 N.pl3 1 QQ1 -0.3144
|
| 40 |
+
28 S27 39.4560 41.1800 36.9720 S.3 1 QQ1 0.0200
|
| 41 |
+
29 H1 32.4486 43.2448 34.3819 H 1 QQ1 0.0600
|
| 42 |
+
30 H2 34.8450 43.7794 34.3852 H 1 QQ1 0.0612
|
| 43 |
+
31 H3 31.6855 41.0005 35.0202 H 1 QQ1 0.0612
|
| 44 |
+
32 H4 36.4956 42.0704 35.0565 H 1 QQ1 0.0604
|
| 45 |
+
33 H5 33.3097 39.2805 35.6950 H 1 QQ1 0.0604
|
| 46 |
+
34 H6 40.7358 45.3301 38.8803 H 1 QQ1 0.1014
|
| 47 |
+
35 H7 37.0038 36.5186 35.9296 H 1 QQ1 0.1321
|
| 48 |
+
36 H8 38.3759 38.3595 41.8530 H 1 QQ1 0.0265
|
| 49 |
+
37 H9 38.3343 36.6664 42.4517 H 1 QQ1 0.0265
|
| 50 |
+
38 H10 39.8705 35.9593 40.7204 H 1 QQ1 0.0265
|
| 51 |
+
39 H11 40.5669 37.3761 41.5774 H 1 QQ1 0.0265
|
| 52 |
+
40 H12 36.3437 37.2919 41.1049 H 1 QQ1 0.0265
|
| 53 |
+
41 H13 37.2751 35.9218 40.4107 H 1 QQ1 0.0265
|
| 54 |
+
42 H14 40.8231 37.5535 39.1213 H 1 QQ1 0.0269
|
| 55 |
+
43 H15 39.7917 38.8631 39.7905 H 1 QQ1 0.0269
|
| 56 |
+
44 H16 37.4731 38.8458 39.5511 H 1 QQ1 0.0269
|
| 57 |
+
45 H17 36.6168 37.5391 38.6646 H 1 QQ1 0.0269
|
| 58 |
+
46 H18 38.7552 36.2761 38.5677 H 1 QQ1 0.0328
|
| 59 |
+
47 H19 39.3911 37.2287 36.6878 H 1 QQ1 0.0625
|
| 60 |
+
48 H20 39.5615 38.8522 37.4374 H 1 QQ1 0.0625
|
| 61 |
+
49 H21 36.3653 45.3676 39.8276 H 1 QQ1 0.1820
|
| 62 |
+
50 H22 35.6718 43.8496 39.1972 H 1 QQ1 0.1820
|
| 63 |
+
@<TRIPOS>BOND
|
| 64 |
+
1 2 1 ar
|
| 65 |
+
2 3 1 ar
|
| 66 |
+
3 4 2 ar
|
| 67 |
+
4 5 3 ar
|
| 68 |
+
5 8 4 ar
|
| 69 |
+
6 8 5 ar
|
| 70 |
+
7 6 22 ar
|
| 71 |
+
8 23 6 ar
|
| 72 |
+
9 7 24 2
|
| 73 |
+
10 26 7 1
|
| 74 |
+
11 10 8 1
|
| 75 |
+
12 9 12 ar
|
| 76 |
+
13 13 9 ar
|
| 77 |
+
14 25 9 1
|
| 78 |
+
15 11 10 2
|
| 79 |
+
16 10 24 1
|
| 80 |
+
17 11 14 1
|
| 81 |
+
18 26 11 1
|
| 82 |
+
19 12 22 ar
|
| 83 |
+
20 12 27 1
|
| 84 |
+
21 13 23 ar
|
| 85 |
+
22 28 13 1
|
| 86 |
+
23 14 25 2
|
| 87 |
+
24 14 28 1
|
| 88 |
+
25 16 15 1
|
| 89 |
+
26 17 15 1
|
| 90 |
+
27 18 16 1
|
| 91 |
+
28 19 17 1
|
| 92 |
+
29 20 18 1
|
| 93 |
+
30 20 19 1
|
| 94 |
+
31 21 20 1
|
| 95 |
+
32 21 26 1
|
| 96 |
+
33 1 29 1
|
| 97 |
+
34 2 30 1
|
| 98 |
+
35 3 31 1
|
| 99 |
+
36 4 32 1
|
| 100 |
+
37 5 33 1
|
| 101 |
+
38 6 34 1
|
| 102 |
+
39 7 35 1
|
| 103 |
+
40 15 36 1
|
| 104 |
+
41 15 37 1
|
| 105 |
+
42 16 38 1
|
| 106 |
+
43 16 39 1
|
| 107 |
+
44 17 40 1
|
| 108 |
+
45 17 41 1
|
| 109 |
+
46 18 42 1
|
| 110 |
+
47 18 43 1
|
| 111 |
+
48 19 44 1
|
| 112 |
+
49 19 45 1
|
| 113 |
+
50 20 46 1
|
| 114 |
+
51 21 47 1
|
| 115 |
+
52 21 48 1
|
| 116 |
+
53 27 49 1
|
| 117 |
+
54 27 50 1
|
| 118 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 119 |
+
1 QQ1 1
|
| 120 |
+
|
2wqb/2wqb_ligand.sdf
ADDED
|
@@ -0,0 +1,110 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2wqb_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
50 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
33.1710 42.4900 34.6710 C 0 0 0 0 0
|
| 6 |
+
34.5110 42.7900 34.6760 C 0 0 0 0 0
|
| 7 |
+
32.7440 41.2340 35.0320 C 0 0 0 0 0
|
| 8 |
+
35.4390 41.8280 35.0530 C 0 0 0 0 0
|
| 9 |
+
33.6570 40.2670 35.4100 C 0 0 0 0 0
|
| 10 |
+
39.9340 44.6280 38.6820 C 0 0 0 0 0
|
| 11 |
+
36.8400 37.5910 36.0250 C 0 0 0 0 0
|
| 12 |
+
35.0190 40.5520 35.4270 C 0 0 0 0 0
|
| 13 |
+
37.9490 42.8740 38.2050 C 0 0 0 0 0
|
| 14 |
+
36.0050 39.5310 35.8530 C 0 0 0 0 0
|
| 15 |
+
37.1460 39.6760 36.5800 C 0 0 0 0 0
|
| 16 |
+
37.6820 44.1050 38.8950 C 0 0 0 0 0
|
| 17 |
+
39.2540 42.6780 37.8100 C 0 0 0 0 0
|
| 18 |
+
37.7570 40.8770 37.1690 C 0 0 0 0 0
|
| 19 |
+
38.4270 37.3010 41.5580 C 0 0 0 0 0
|
| 20 |
+
39.7630 37.0380 40.9070 C 0 0 0 0 0
|
| 21 |
+
37.2910 37.0000 40.6280 C 0 0 0 0 0
|
| 22 |
+
39.8590 37.7820 39.5990 C 0 0 0 0 0
|
| 23 |
+
37.4570 37.7670 39.3370 C 0 0 0 0 0
|
| 24 |
+
38.7410 37.3700 38.6820 C 0 0 0 0 0
|
| 25 |
+
38.9070 37.9740 37.3360 C 0 0 0 0 0
|
| 26 |
+
38.7140 44.9690 39.1170 N 0 0 0 0 0
|
| 27 |
+
40.2640 43.5060 38.0260 N 0 0 0 0 0
|
| 28 |
+
35.8190 38.1980 35.5130 N 0 0 0 0 0
|
| 29 |
+
37.1090 41.8160 37.8160 N 0 0 0 0 0
|
| 30 |
+
37.6780 38.4040 36.6840 N 0 0 0 0 0
|
| 31 |
+
36.4830 44.4680 39.3400 N 0 0 0 0 0
|
| 32 |
+
39.4560 41.1800 36.9720 S 0 0 0 0 0
|
| 33 |
+
32.4446 43.2489 34.3803 H 0 0 0 0 0
|
| 34 |
+
34.8469 43.7849 34.3836 H 0 0 0 0 0
|
| 35 |
+
31.6796 40.9993 35.0201 H 0 0 0 0 0
|
| 36 |
+
36.5014 42.0717 35.0566 H 0 0 0 0 0
|
| 37 |
+
33.3077 39.2750 35.6965 H 0 0 0 0 0
|
| 38 |
+
40.7402 45.3340 38.8814 H 0 0 0 0 0
|
| 39 |
+
37.0040 36.5176 35.9295 H 0 0 0 0 0
|
| 40 |
+
38.3785 38.3552 41.8308 H 0 0 0 0 0
|
| 41 |
+
38.3368 36.6557 42.4318 H 0 0 0 0 0
|
| 42 |
+
39.8642 35.9692 40.7183 H 0 0 0 0 0
|
| 43 |
+
40.5573 37.3790 41.5711 H 0 0 0 0 0
|
| 44 |
+
36.3545 37.2957 41.1010 H 0 0 0 0 0
|
| 45 |
+
37.2815 35.9321 40.4100 H 0 0 0 0 0
|
| 46 |
+
40.8125 37.5482 39.1254 H 0 0 0 0 0
|
| 47 |
+
39.7854 38.8523 39.7918 H 0 0 0 0 0
|
| 48 |
+
37.4732 38.8360 39.5494 H 0 0 0 0 0
|
| 49 |
+
36.6245 37.5408 38.6708 H 0 0 0 0 0
|
| 50 |
+
38.7449 36.2920 38.5210 H 0 0 0 0 0
|
| 51 |
+
39.3404 37.2013 36.7011 H 0 0 0 0 0
|
| 52 |
+
39.5154 38.8683 37.4707 H 0 0 0 0 0
|
| 53 |
+
35.6796 43.8556 39.1986 H 0 0 0 0 0
|
| 54 |
+
36.3664 45.3589 39.8228 H 0 0 0 0 0
|
| 55 |
+
2 1 4 0 0 0
|
| 56 |
+
3 1 4 0 0 0
|
| 57 |
+
4 2 4 0 0 0
|
| 58 |
+
5 3 4 0 0 0
|
| 59 |
+
8 4 4 0 0 0
|
| 60 |
+
8 5 4 0 0 0
|
| 61 |
+
6 22 4 0 0 0
|
| 62 |
+
23 6 4 0 0 0
|
| 63 |
+
7 24 4 0 0 0
|
| 64 |
+
26 7 4 0 0 0
|
| 65 |
+
10 8 1 0 0 0
|
| 66 |
+
9 12 4 0 0 0
|
| 67 |
+
13 9 4 0 0 0
|
| 68 |
+
25 9 4 0 0 0
|
| 69 |
+
11 10 4 0 0 0
|
| 70 |
+
10 24 4 0 0 0
|
| 71 |
+
11 14 1 0 0 0
|
| 72 |
+
26 11 4 0 0 0
|
| 73 |
+
12 22 4 0 0 0
|
| 74 |
+
12 27 1 0 0 0
|
| 75 |
+
13 23 4 0 0 0
|
| 76 |
+
28 13 4 0 0 0
|
| 77 |
+
14 25 4 0 0 0
|
| 78 |
+
14 28 4 0 0 0
|
| 79 |
+
16 15 1 0 0 0
|
| 80 |
+
17 15 1 0 0 0
|
| 81 |
+
18 16 1 0 0 0
|
| 82 |
+
19 17 1 0 0 0
|
| 83 |
+
20 18 1 0 0 0
|
| 84 |
+
20 19 1 0 0 0
|
| 85 |
+
21 20 1 0 0 0
|
| 86 |
+
21 26 1 0 0 0
|
| 87 |
+
1 29 1 0 0 0
|
| 88 |
+
2 30 1 0 0 0
|
| 89 |
+
3 31 1 0 0 0
|
| 90 |
+
4 32 1 0 0 0
|
| 91 |
+
5 33 1 0 0 0
|
| 92 |
+
6 34 1 0 0 0
|
| 93 |
+
7 35 1 0 0 0
|
| 94 |
+
15 36 1 0 0 0
|
| 95 |
+
15 37 1 0 0 0
|
| 96 |
+
16 38 1 0 0 0
|
| 97 |
+
16 39 1 0 0 0
|
| 98 |
+
17 40 1 0 0 0
|
| 99 |
+
17 41 1 0 0 0
|
| 100 |
+
18 42 1 0 0 0
|
| 101 |
+
18 43 1 0 0 0
|
| 102 |
+
19 44 1 0 0 0
|
| 103 |
+
19 45 1 0 0 0
|
| 104 |
+
20 46 1 0 0 0
|
| 105 |
+
21 47 1 0 0 0
|
| 106 |
+
21 48 1 0 0 0
|
| 107 |
+
27 49 1 0 0 0
|
| 108 |
+
27 50 1 0 0 0
|
| 109 |
+
M END
|
| 110 |
+
$$$$
|