Add batch 24
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1a9u/1a9u_ligand.mol2 +105 -0
- 1a9u/1a9u_ligand.sdf +93 -0
- 1a9u/1a9u_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1a9u/1a9u_protein_processed_fix.pdb +0 -0
- 1agw/1agw_ligand.mol2 +107 -0
- 1agw/1agw_ligand.sdf +97 -0
- 1agw/1agw_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1agw/1agw_protein_processed_fix.pdb +0 -0
- 1e02/1e02_ligand.mol2 +83 -0
- 1e02/1e02_ligand.sdf +73 -0
- 1e02/1e02_protein_esmfold_aligned_tr_fix.pdb +1184 -0
- 1e02/1e02_protein_processed_fix.pdb +0 -0
- 1ets/1ets_ligand.mol2 +157 -0
- 1ets/1ets_ligand.sdf +145 -0
- 1ets/1ets_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ets/1ets_protein_processed_fix.pdb +0 -0
- 1lhe/1lhe_ligand.mol2 +153 -0
- 1lhe/1lhe_ligand.sdf +141 -0
- 1lhe/1lhe_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1lhe/1lhe_protein_processed_fix.pdb +0 -0
- 1o4a/1o4a_ligand.mol2 +169 -0
- 1o4a/1o4a_ligand.sdf +161 -0
- 1o4a/1o4a_protein_esmfold_aligned_tr_fix.pdb +857 -0
- 1o4a/1o4a_protein_processed_fix.pdb +0 -0
- 1p6e/1p6e_ligand.mol2 +145 -0
- 1p6e/1p6e_ligand.sdf +135 -0
- 1p6e/1p6e_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1p6e/1p6e_protein_processed_fix.pdb +0 -0
- 1qb9/1qb9_ligand.mol2 +159 -0
- 1qb9/1qb9_ligand.sdf +147 -0
- 1qb9/1qb9_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1qb9/1qb9_protein_processed_fix.pdb +0 -0
- 1x0n/1x0n_ligand.mol2 +204 -0
- 1x0n/1x0n_ligand.sdf +198 -0
- 1x0n/1x0n_protein_esmfold_aligned_tr_fix.pdb +825 -0
- 1x0n/1x0n_protein_processed_fix.pdb +0 -0
- 2bal/2bal_ligand.mol2 +119 -0
- 2bal/2bal_ligand.sdf +109 -0
- 2bal/2bal_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2bal/2bal_protein_processed_fix.pdb +0 -0
- 2cli/2cli_ligand.mol2 +78 -0
- 2cli/2cli_ligand.sdf +72 -0
- 2cli/2cli_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2cli/2cli_protein_processed_fix.pdb +0 -0
- 2ggb/2ggb_ligand.mol2 +127 -0
- 2ggb/2ggb_ligand.sdf +117 -0
- 2ggb/2ggb_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2ggb/2ggb_protein_processed_fix.pdb +0 -0
- 2las/2las_ligand.mol2 +479 -0
- 2las/2las_ligand.sdf +477 -0
1a9u/1a9u_ligand.mol2
ADDED
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@@ -0,0 +1,105 @@
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| 1 |
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###
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| 2 |
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### Created by X-TOOL on Mon Sep 10 21:12:47 2018
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###
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| 5 |
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@<TRIPOS>MOLECULE
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| 6 |
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1a9u_ligand
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| 7 |
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43 46 1 0 0
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| 8 |
+
SMALL
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| 9 |
+
GAST_HUCK
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| 10 |
+
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| 11 |
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| 12 |
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@<TRIPOS>ATOM
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| 13 |
+
1 O2 -0.9400 21.5700 27.8010 O.2 1 SB2 -0.2522
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| 14 |
+
2 C1 1.7670 22.3460 28.2870 C.3 1 SB2 0.0165
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| 15 |
+
3 S1 0.5880 21.2640 27.4030 S.o 1 SB2 0.0516
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| 16 |
+
4 CA1 0.4630 17.2150 27.7730 C.ar 1 SB2 -0.0459
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| 17 |
+
5 CA2 0.0750 18.5630 27.5900 C.ar 1 SB2 -0.0431
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| 18 |
+
6 CA3 1.0690 19.5790 27.6130 C.ar 1 SB2 0.0404
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| 19 |
+
7 CA4 2.4440 19.2780 27.8020 C.ar 1 SB2 -0.0431
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| 20 |
+
8 CA5 2.8260 17.9330 27.9810 C.ar 1 SB2 -0.0459
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| 21 |
+
9 CA6 1.8520 16.8530 27.9720 C.ar 1 SB2 0.0299
|
| 22 |
+
10 NB1 0.4690 9.3540 28.9050 N.ar 1 SB2 -0.3038
|
| 23 |
+
11 CB2 0.0330 10.1300 27.8840 C.ar 1 SB2 0.0060
|
| 24 |
+
12 CB3 0.5600 11.4490 27.6850 C.ar 1 SB2 -0.0288
|
| 25 |
+
13 CB4 1.5720 11.9530 28.5980 C.ar 1 SB2 0.0230
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| 26 |
+
14 CB5 1.9890 11.0570 29.6830 C.ar 1 SB2 -0.0288
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| 27 |
+
15 CB6 1.4080 9.7650 29.7890 C.ar 1 SB2 0.0060
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| 28 |
+
16 NC1 1.3470 14.4320 28.2060 N.pl3 1 SB2 -0.2489
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| 29 |
+
17 CC2 2.2550 15.4900 28.1830 C.2 1 SB2 0.1420
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| 30 |
+
18 NC3 3.5760 15.1690 28.3810 N.2 1 SB2 -0.3040
|
| 31 |
+
19 CC4 3.5530 13.7840 28.5630 C.2 1 SB2 0.0428
|
| 32 |
+
20 CC5 2.1500 13.3030 28.4790 C.2 1 SB2 0.1015
|
| 33 |
+
21 CD1 5.3380 13.3370 30.1690 C.ar 1 SB2 -0.0593
|
| 34 |
+
22 CD2 6.5350 12.7070 30.5430 C.ar 1 SB2 -0.0302
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| 35 |
+
23 CD3 7.1890 11.8340 29.6380 C.ar 1 SB2 0.1302
|
| 36 |
+
24 CD4 6.6360 11.5840 28.3390 C.ar 1 SB2 -0.0302
|
| 37 |
+
25 CD5 5.4270 12.2190 27.9600 C.ar 1 SB2 -0.0593
|
| 38 |
+
26 CD6 4.7550 13.1100 28.8800 C.ar 1 SB2 -0.0227
|
| 39 |
+
27 FD3 8.3550 11.2330 30.0350 F 1 SB2 -0.1850
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| 40 |
+
28 H1 2.7937 22.0971 27.9805 H 1 SB2 0.0369
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| 41 |
+
29 H2 1.6613 22.1948 29.3714 H 1 SB2 0.0369
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| 42 |
+
30 H3 1.5555 23.3971 28.0410 H 1 SB2 0.0369
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| 43 |
+
31 H4 -0.2930 16.4382 27.7642 H 1 SB2 0.0646
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| 44 |
+
32 H5 -0.9670 18.8180 27.4342 H 1 SB2 0.0634
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| 45 |
+
33 H6 3.1861 20.0681 27.8085 H 1 SB2 0.0634
|
| 46 |
+
34 H7 3.8736 17.6974 28.1293 H 1 SB2 0.0646
|
| 47 |
+
35 H8 -0.7243 9.7491 27.2083 H 1 SB2 0.0806
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| 48 |
+
36 H9 0.2077 12.0624 26.8636 H 1 SB2 0.0691
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| 49 |
+
37 H10 2.7360 11.3792 30.3994 H 1 SB2 0.0691
|
| 50 |
+
38 H11 1.7202 9.1008 30.5868 H 1 SB2 0.0806
|
| 51 |
+
39 H12 0.3282 14.4661 28.0583 H 1 SB2 0.2374
|
| 52 |
+
40 H13 4.8467 14.0059 30.8663 H 1 SB2 0.0588
|
| 53 |
+
41 H14 6.9593 12.8880 31.5239 H 1 SB2 0.0599
|
| 54 |
+
42 H15 7.1392 10.9138 27.6514 H 1 SB2 0.0599
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| 55 |
+
43 H16 5.0050 12.0365 26.9783 H 1 SB2 0.0588
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| 56 |
+
@<TRIPOS>BOND
|
| 57 |
+
1 1 3 2
|
| 58 |
+
2 3 2 1
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| 59 |
+
3 3 6 1
|
| 60 |
+
4 6 7 ar
|
| 61 |
+
5 6 5 ar
|
| 62 |
+
6 5 4 ar
|
| 63 |
+
7 4 9 ar
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| 64 |
+
8 9 17 1
|
| 65 |
+
9 9 8 ar
|
| 66 |
+
10 8 7 ar
|
| 67 |
+
11 17 16 1
|
| 68 |
+
12 17 18 2
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| 69 |
+
13 18 19 1
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| 70 |
+
14 19 26 1
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| 71 |
+
15 19 20 2
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| 72 |
+
16 20 16 1
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| 73 |
+
17 20 13 1
|
| 74 |
+
18 13 14 ar
|
| 75 |
+
19 13 12 ar
|
| 76 |
+
20 12 11 ar
|
| 77 |
+
21 11 10 ar
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| 78 |
+
22 10 15 ar
|
| 79 |
+
23 15 14 ar
|
| 80 |
+
24 26 25 ar
|
| 81 |
+
25 26 21 ar
|
| 82 |
+
26 21 22 ar
|
| 83 |
+
27 22 23 ar
|
| 84 |
+
28 23 27 1
|
| 85 |
+
29 23 24 ar
|
| 86 |
+
30 24 25 ar
|
| 87 |
+
31 2 28 1
|
| 88 |
+
32 2 29 1
|
| 89 |
+
33 2 30 1
|
| 90 |
+
34 4 31 1
|
| 91 |
+
35 5 32 1
|
| 92 |
+
36 7 33 1
|
| 93 |
+
37 8 34 1
|
| 94 |
+
38 11 35 1
|
| 95 |
+
39 12 36 1
|
| 96 |
+
40 14 37 1
|
| 97 |
+
41 15 38 1
|
| 98 |
+
42 16 39 1
|
| 99 |
+
43 21 40 1
|
| 100 |
+
44 22 41 1
|
| 101 |
+
45 24 42 1
|
| 102 |
+
46 25 43 1
|
| 103 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 104 |
+
1 SB2 1
|
| 105 |
+
|
1a9u/1a9u_ligand.sdf
ADDED
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@@ -0,0 +1,93 @@
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| 1 |
+
1a9u_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
42 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.9400 21.5700 27.8010 O 0 0 0 0 0
|
| 6 |
+
1.7670 22.3460 28.2870 C 0 0 0 0 0
|
| 7 |
+
0.5880 21.2640 27.4030 S 0 0 0 0 0
|
| 8 |
+
0.4630 17.2150 27.7730 C 0 0 0 0 0
|
| 9 |
+
0.0750 18.5630 27.5900 C 0 0 0 0 0
|
| 10 |
+
1.0690 19.5790 27.6130 C 0 0 0 0 0
|
| 11 |
+
2.4440 19.2780 27.8020 C 0 0 0 0 0
|
| 12 |
+
2.8260 17.9330 27.9810 C 0 0 0 0 0
|
| 13 |
+
1.8520 16.8530 27.9720 C 0 0 0 0 0
|
| 14 |
+
0.4690 9.3540 28.9050 N 0 0 0 0 0
|
| 15 |
+
0.0330 10.1300 27.8840 C 0 0 0 0 0
|
| 16 |
+
0.5600 11.4490 27.6850 C 0 0 0 0 0
|
| 17 |
+
1.5720 11.9530 28.5980 C 0 0 0 0 0
|
| 18 |
+
1.9890 11.0570 29.6830 C 0 0 0 0 0
|
| 19 |
+
1.4080 9.7650 29.7890 C 0 0 0 0 0
|
| 20 |
+
1.3470 14.4320 28.2060 N 0 0 0 0 0
|
| 21 |
+
2.2550 15.4900 28.1830 C 0 0 0 0 0
|
| 22 |
+
3.5760 15.1690 28.3810 N 0 0 0 0 0
|
| 23 |
+
3.5530 13.7840 28.5630 C 0 0 0 0 0
|
| 24 |
+
2.1500 13.3030 28.4790 C 0 0 0 0 0
|
| 25 |
+
5.3380 13.3370 30.1690 C 0 0 0 0 0
|
| 26 |
+
6.5350 12.7070 30.5430 C 0 0 0 0 0
|
| 27 |
+
7.1890 11.8340 29.6380 C 0 0 0 0 0
|
| 28 |
+
6.6360 11.5840 28.3390 C 0 0 0 0 0
|
| 29 |
+
5.4270 12.2190 27.9600 C 0 0 0 0 0
|
| 30 |
+
4.7550 13.1100 28.8800 C 0 0 0 0 0
|
| 31 |
+
8.3550 11.2330 30.0350 F 0 0 0 0 0
|
| 32 |
+
1.5564 23.3871 28.0424 H 0 0 0 0 0
|
| 33 |
+
1.6612 22.1953 29.3613 H 0 0 0 0 0
|
| 34 |
+
2.7839 22.0985 27.9825 H 0 0 0 0 0
|
| 35 |
+
-0.2972 16.4339 27.7642 H 0 0 0 0 0
|
| 36 |
+
-0.9728 18.8194 27.4334 H 0 0 0 0 0
|
| 37 |
+
3.1902 20.0725 27.8085 H 0 0 0 0 0
|
| 38 |
+
3.8794 17.6961 28.1301 H 0 0 0 0 0
|
| 39 |
+
-0.7285 9.7470 27.2046 H 0 0 0 0 0
|
| 40 |
+
0.2058 12.0658 26.8591 H 0 0 0 0 0
|
| 41 |
+
2.7402 11.3810 30.4033 H 0 0 0 0 0
|
| 42 |
+
1.7219 9.0971 30.5912 H 0 0 0 0 0
|
| 43 |
+
4.8440 14.0096 30.8702 H 0 0 0 0 0
|
| 44 |
+
6.9617 12.8891 31.5294 H 0 0 0 0 0
|
| 45 |
+
7.1420 10.9101 27.6476 H 0 0 0 0 0
|
| 46 |
+
5.0026 12.0355 26.9729 H 0 0 0 0 0
|
| 47 |
+
1 3 2 0 0 0
|
| 48 |
+
3 2 1 0 0 0
|
| 49 |
+
3 6 1 0 0 0
|
| 50 |
+
6 7 4 0 0 0
|
| 51 |
+
6 5 4 0 0 0
|
| 52 |
+
5 4 4 0 0 0
|
| 53 |
+
4 9 4 0 0 0
|
| 54 |
+
9 17 1 0 0 0
|
| 55 |
+
9 8 4 0 0 0
|
| 56 |
+
8 7 4 0 0 0
|
| 57 |
+
17 16 4 0 0 0
|
| 58 |
+
17 18 4 0 0 0
|
| 59 |
+
18 19 4 0 0 0
|
| 60 |
+
19 26 1 0 0 0
|
| 61 |
+
19 20 4 0 0 0
|
| 62 |
+
20 16 4 0 0 0
|
| 63 |
+
20 13 1 0 0 0
|
| 64 |
+
13 14 4 0 0 0
|
| 65 |
+
13 12 4 0 0 0
|
| 66 |
+
12 11 4 0 0 0
|
| 67 |
+
11 10 4 0 0 0
|
| 68 |
+
10 15 4 0 0 0
|
| 69 |
+
15 14 4 0 0 0
|
| 70 |
+
26 25 4 0 0 0
|
| 71 |
+
26 21 4 0 0 0
|
| 72 |
+
21 22 4 0 0 0
|
| 73 |
+
22 23 4 0 0 0
|
| 74 |
+
23 27 1 0 0 0
|
| 75 |
+
23 24 4 0 0 0
|
| 76 |
+
24 25 4 0 0 0
|
| 77 |
+
2 28 1 0 0 0
|
| 78 |
+
2 29 1 0 0 0
|
| 79 |
+
2 30 1 0 0 0
|
| 80 |
+
4 31 1 0 0 0
|
| 81 |
+
5 32 1 0 0 0
|
| 82 |
+
7 33 1 0 0 0
|
| 83 |
+
8 34 1 0 0 0
|
| 84 |
+
11 35 1 0 0 0
|
| 85 |
+
12 36 1 0 0 0
|
| 86 |
+
14 37 1 0 0 0
|
| 87 |
+
15 38 1 0 0 0
|
| 88 |
+
21 39 1 0 0 0
|
| 89 |
+
22 40 1 0 0 0
|
| 90 |
+
24 41 1 0 0 0
|
| 91 |
+
25 42 1 0 0 0
|
| 92 |
+
M END
|
| 93 |
+
$$$$
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1a9u/1a9u_protein_esmfold_aligned_tr_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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1a9u/1a9u_protein_processed_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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1agw/1agw_ligand.mol2
ADDED
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@@ -0,0 +1,107 @@
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1agw_ligand
|
| 7 |
+
44 47 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 H1 5.2005 1.7049 20.2886 H 1 SU2 0.2251
|
| 14 |
+
2 H2 7.8424 6.2528 19.1756 H 1 SU2 0.0561
|
| 15 |
+
3 H3 7.0025 6.1833 16.8514 H 1 SU2 0.0486
|
| 16 |
+
4 H4 5.5324 4.3545 16.0907 H 1 SU2 0.0562
|
| 17 |
+
5 H5 4.8815 2.5295 17.6122 H 1 SU2 0.0498
|
| 18 |
+
6 H6 7.9735 6.1125 21.7862 H 1 SU2 0.0711
|
| 19 |
+
7 H7 9.8783 6.4361 23.3191 H 1 SU2 0.0625
|
| 20 |
+
8 H8 11.2070 5.7812 25.2910 H 1 SU2 0.0538
|
| 21 |
+
9 H9 9.1253 2.0521 25.4448 H 1 SU2 0.0538
|
| 22 |
+
10 H10 7.8023 2.7060 23.4673 H 1 SU2 0.0625
|
| 23 |
+
11 H11 12.9549 1.3416 30.7458 H 1 SU2 0.1546
|
| 24 |
+
12 H12 12.5027 1.2185 27.6581 H 1 SU2 0.0544
|
| 25 |
+
13 H13 11.3105 0.9701 28.9786 H 1 SU2 0.0544
|
| 26 |
+
14 H14 10.3863 1.4808 26.7022 H 1 SU2 0.0539
|
| 27 |
+
15 H15 9.8058 2.5055 28.0586 H 1 SU2 0.0539
|
| 28 |
+
16 H16 11.0015 5.0621 28.0651 H 1 SU2 0.0539
|
| 29 |
+
17 H17 12.2394 5.2211 26.7732 H 1 SU2 0.0539
|
| 30 |
+
18 H18 13.7361 3.8206 27.8431 H 1 SU2 0.0544
|
| 31 |
+
19 H19 13.0046 4.7670 29.1832 H 1 SU2 0.0544
|
| 32 |
+
20 N1 5.7630 2.5310 20.3220 N.am 1 SU2 -0.2360
|
| 33 |
+
21 C2 6.4340 2.9940 21.4270 C.2 1 SU2 0.2230
|
| 34 |
+
22 O2 6.3730 2.3820 22.4940 O.2 1 SU2 -0.3770
|
| 35 |
+
23 C3 7.0950 4.1650 21.1310 C.2 1 SU2 0.0477
|
| 36 |
+
24 C4 7.1970 5.4450 18.8500 C.ar 1 SU2 -0.0703
|
| 37 |
+
25 C5 6.7240 5.4000 17.5470 C.ar 1 SU2 -0.0786
|
| 38 |
+
26 C6 5.8900 4.3560 17.1140 C.ar 1 SU2 -0.0772
|
| 39 |
+
27 C7 5.5170 3.3380 17.9550 C.ar 1 SU2 -0.0426
|
| 40 |
+
28 C8 5.9880 3.3830 19.2720 C.ar 1 SU2 0.0712
|
| 41 |
+
29 C9 6.8240 4.4240 19.7400 C.ar 1 SU2 0.0043
|
| 42 |
+
30 C10 7.9420 5.0530 22.0360 C.2 1 SU2 -0.0422
|
| 43 |
+
31 C1' 8.7500 4.6160 23.2540 C.ar 1 SU2 -0.0266
|
| 44 |
+
32 C2' 9.7100 5.4700 23.7810 C.ar 1 SU2 -0.0595
|
| 45 |
+
33 C3' 10.4610 5.1000 24.8980 C.ar 1 SU2 -0.0375
|
| 46 |
+
34 C4' 10.2640 3.8680 25.5130 C.ar 1 SU2 0.0476
|
| 47 |
+
35 C5' 9.2980 3.0170 24.9820 C.ar 1 SU2 -0.0375
|
| 48 |
+
36 C6' 8.5480 3.3860 23.8630 C.ar 1 SU2 -0.0595
|
| 49 |
+
37 N1' 12.4930 2.7110 29.1520 N.am 1 SU2 -0.2709
|
| 50 |
+
38 C11 13.2630 2.2770 30.2810 C.2 1 SU2 0.1719
|
| 51 |
+
39 O3 14.2360 2.8450 30.7850 O.2 1 SU2 -0.3829
|
| 52 |
+
40 C2' 11.7640 1.7130 28.3060 C.3 1 SU2 0.0542
|
| 53 |
+
41 C3' 10.6690 2.2640 27.4210 C.3 1 SU2 0.0491
|
| 54 |
+
42 N4' 11.0300 3.4890 26.6500 N.pl3 1 SU2 -0.3010
|
| 55 |
+
43 C5' 11.7510 4.5220 27.4680 C.3 1 SU2 0.0491
|
| 56 |
+
44 C6' 12.8190 3.9910 28.4260 C.3 1 SU2 0.0542
|
| 57 |
+
@<TRIPOS>BOND
|
| 58 |
+
1 20 1 1
|
| 59 |
+
2 24 2 1
|
| 60 |
+
3 25 3 1
|
| 61 |
+
4 26 4 1
|
| 62 |
+
5 27 5 1
|
| 63 |
+
6 30 6 1
|
| 64 |
+
7 32 7 1
|
| 65 |
+
8 33 8 1
|
| 66 |
+
9 35 9 1
|
| 67 |
+
10 36 10 1
|
| 68 |
+
11 38 11 1
|
| 69 |
+
12 40 12 1
|
| 70 |
+
13 40 13 1
|
| 71 |
+
14 41 14 1
|
| 72 |
+
15 41 15 1
|
| 73 |
+
16 43 16 1
|
| 74 |
+
17 43 17 1
|
| 75 |
+
18 44 18 1
|
| 76 |
+
19 44 19 1
|
| 77 |
+
20 28 20 1
|
| 78 |
+
21 21 20 am
|
| 79 |
+
22 23 21 1
|
| 80 |
+
23 21 22 2
|
| 81 |
+
24 30 23 2
|
| 82 |
+
25 23 29 1
|
| 83 |
+
26 29 28 ar
|
| 84 |
+
27 29 24 ar
|
| 85 |
+
28 24 25 ar
|
| 86 |
+
29 25 26 ar
|
| 87 |
+
30 27 26 ar
|
| 88 |
+
31 28 27 ar
|
| 89 |
+
32 31 30 1
|
| 90 |
+
33 36 31 ar
|
| 91 |
+
34 32 31 ar
|
| 92 |
+
35 33 32 ar
|
| 93 |
+
36 34 33 ar
|
| 94 |
+
37 42 34 1
|
| 95 |
+
38 34 35 ar
|
| 96 |
+
39 35 36 ar
|
| 97 |
+
40 42 43 1
|
| 98 |
+
41 41 42 1
|
| 99 |
+
42 40 41 1
|
| 100 |
+
43 37 40 1
|
| 101 |
+
44 37 44 1
|
| 102 |
+
45 37 38 am
|
| 103 |
+
46 38 39 2
|
| 104 |
+
47 44 43 1
|
| 105 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 106 |
+
1 SU2 1
|
| 107 |
+
|
1agw/1agw_ligand.sdf
ADDED
|
@@ -0,0 +1,97 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1agw_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
44 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.7630 2.5310 20.3220 N 0 0 0 0 0
|
| 6 |
+
6.4340 2.9940 21.4270 C 0 0 0 0 0
|
| 7 |
+
6.3730 2.3820 22.4940 O 0 0 0 0 0
|
| 8 |
+
7.0950 4.1650 21.1310 C 0 0 0 0 0
|
| 9 |
+
7.1970 5.4450 18.8500 C 0 0 0 0 0
|
| 10 |
+
6.7240 5.4000 17.5470 C 0 0 0 0 0
|
| 11 |
+
5.8900 4.3560 17.1140 C 0 0 0 0 0
|
| 12 |
+
5.5170 3.3380 17.9550 C 0 0 0 0 0
|
| 13 |
+
5.9880 3.3830 19.2720 C 0 0 0 0 0
|
| 14 |
+
6.8240 4.4240 19.7400 C 0 0 0 0 0
|
| 15 |
+
7.9420 5.0530 22.0360 C 0 0 0 0 0
|
| 16 |
+
8.7500 4.6160 23.2540 C 0 0 0 0 0
|
| 17 |
+
9.7100 5.4700 23.7810 C 0 0 0 0 0
|
| 18 |
+
10.4610 5.1000 24.8980 C 0 0 0 0 0
|
| 19 |
+
10.2640 3.8680 25.5130 C 0 0 0 0 0
|
| 20 |
+
9.2980 3.0170 24.9820 C 0 0 0 0 0
|
| 21 |
+
8.5480 3.3860 23.8630 C 0 0 0 0 0
|
| 22 |
+
12.4930 2.7110 29.1520 N 0 0 0 0 0
|
| 23 |
+
13.2630 2.2770 30.2810 C 0 0 0 0 0
|
| 24 |
+
14.2360 2.8450 30.7850 O 0 0 0 0 0
|
| 25 |
+
11.7640 1.7130 28.3060 C 0 0 0 0 0
|
| 26 |
+
10.6690 2.2640 27.4210 C 0 0 0 0 0
|
| 27 |
+
11.0300 3.4890 26.6500 N 0 0 0 0 0
|
| 28 |
+
11.7510 4.5220 27.4680 C 0 0 0 0 0
|
| 29 |
+
12.8190 3.9910 28.4260 C 0 0 0 0 0
|
| 30 |
+
5.1892 1.6884 20.2880 H 0 0 0 0 0
|
| 31 |
+
7.8459 6.2573 19.1774 H 0 0 0 0 0
|
| 32 |
+
7.0040 6.1877 16.8475 H 0 0 0 0 0
|
| 33 |
+
5.5304 4.3545 16.0850 H 0 0 0 0 0
|
| 34 |
+
4.8780 2.5250 17.6103 H 0 0 0 0 0
|
| 35 |
+
7.9735 6.1135 21.7859 H 0 0 0 0 0
|
| 36 |
+
9.8792 6.4415 23.3166 H 0 0 0 0 0
|
| 37 |
+
11.2111 5.7850 25.2932 H 0 0 0 0 0
|
| 38 |
+
9.1243 2.0468 25.4474 H 0 0 0 0 0
|
| 39 |
+
7.7982 2.7022 23.4651 H 0 0 0 0 0
|
| 40 |
+
12.9546 1.3407 30.7462 H 0 0 0 0 0
|
| 41 |
+
12.5074 1.2792 27.6372 H 0 0 0 0 0
|
| 42 |
+
11.2795 1.0233 28.9971 H 0 0 0 0 0
|
| 43 |
+
10.4399 1.4899 26.6886 H 0 0 0 0 0
|
| 44 |
+
9.8449 2.5402 28.0787 H 0 0 0 0 0
|
| 45 |
+
10.9953 5.0042 28.0881 H 0 0 0 0 0
|
| 46 |
+
12.2689 5.1678 26.7589 H 0 0 0 0 0
|
| 47 |
+
13.6947 3.7765 27.8135 H 0 0 0 0 0
|
| 48 |
+
12.9400 4.7529 29.1961 H 0 0 0 0 0
|
| 49 |
+
9 1 1 0 0 0
|
| 50 |
+
2 1 1 0 0 0
|
| 51 |
+
4 2 1 0 0 0
|
| 52 |
+
2 3 2 0 0 0
|
| 53 |
+
11 4 2 0 0 0
|
| 54 |
+
4 10 1 0 0 0
|
| 55 |
+
10 9 4 0 0 0
|
| 56 |
+
10 5 4 0 0 0
|
| 57 |
+
5 6 4 0 0 0
|
| 58 |
+
6 7 4 0 0 0
|
| 59 |
+
8 7 4 0 0 0
|
| 60 |
+
9 8 4 0 0 0
|
| 61 |
+
12 11 1 0 0 0
|
| 62 |
+
17 12 4 0 0 0
|
| 63 |
+
13 12 4 0 0 0
|
| 64 |
+
14 13 4 0 0 0
|
| 65 |
+
15 14 4 0 0 0
|
| 66 |
+
23 15 1 0 0 0
|
| 67 |
+
15 16 4 0 0 0
|
| 68 |
+
16 17 4 0 0 0
|
| 69 |
+
23 24 1 0 0 0
|
| 70 |
+
22 23 1 0 0 0
|
| 71 |
+
21 22 1 0 0 0
|
| 72 |
+
18 21 1 0 0 0
|
| 73 |
+
18 25 1 0 0 0
|
| 74 |
+
18 19 1 0 0 0
|
| 75 |
+
19 20 2 0 0 0
|
| 76 |
+
25 24 1 0 0 0
|
| 77 |
+
1 26 1 0 0 0
|
| 78 |
+
5 27 1 0 0 0
|
| 79 |
+
6 28 1 0 0 0
|
| 80 |
+
7 29 1 0 0 0
|
| 81 |
+
8 30 1 0 0 0
|
| 82 |
+
11 31 1 0 0 0
|
| 83 |
+
13 32 1 0 0 0
|
| 84 |
+
14 33 1 0 0 0
|
| 85 |
+
16 34 1 0 0 0
|
| 86 |
+
17 35 1 0 0 0
|
| 87 |
+
19 36 1 0 0 0
|
| 88 |
+
21 37 1 0 0 0
|
| 89 |
+
21 38 1 0 0 0
|
| 90 |
+
22 39 1 0 0 0
|
| 91 |
+
22 40 1 0 0 0
|
| 92 |
+
24 41 1 0 0 0
|
| 93 |
+
24 42 1 0 0 0
|
| 94 |
+
25 43 1 0 0 0
|
| 95 |
+
25 44 1 0 0 0
|
| 96 |
+
M END
|
| 97 |
+
$$$$
|
1agw/1agw_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1agw/1agw_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1e02/1e02_ligand.mol2
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1e02_ligand
|
| 7 |
+
34 33 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C11 -0.3830 26.7480 10.7750 C.3 1 UNA -0.0653
|
| 14 |
+
2 C10 0.6160 25.5470 10.8870 C.3 1 UNA -0.0559
|
| 15 |
+
3 C9 1.9160 25.9320 11.4160 C.3 1 UNA -0.0533
|
| 16 |
+
4 C8 2.0120 27.3970 11.6870 C.3 1 UNA -0.0531
|
| 17 |
+
5 C7 3.1190 27.8660 12.8070 C.3 1 UNA -0.0531
|
| 18 |
+
6 C6 2.6120 28.1040 14.2600 C.3 1 UNA -0.0531
|
| 19 |
+
7 C5 1.1560 27.7040 14.4190 C.3 1 UNA -0.0529
|
| 20 |
+
8 C4 0.3270 28.9690 14.8550 C.3 1 UNA -0.0509
|
| 21 |
+
9 C3 -1.0620 28.9080 14.1810 C.3 1 UNA -0.0373
|
| 22 |
+
10 C2 -1.6010 27.3960 14.2820 C.3 1 UNA 0.0189
|
| 23 |
+
11 C1 -2.9520 27.2540 13.7050 C.2 1 UNA 0.0991
|
| 24 |
+
12 O1 -2.9100 26.2050 13.2270 O.2 1 UNA -0.3749
|
| 25 |
+
13 H1 -1.3416 26.3910 10.3705 H 1 UNA 0.0230
|
| 26 |
+
14 H2 0.0362 27.5123 10.1041 H 1 UNA 0.0230
|
| 27 |
+
15 H3 -0.5453 27.1842 11.7717 H 1 UNA 0.0230
|
| 28 |
+
16 H4 0.7596 25.1166 9.8849 H 1 UNA 0.0263
|
| 29 |
+
17 H5 0.1781 24.7885 11.5526 H 1 UNA 0.0263
|
| 30 |
+
18 H6 2.6900 25.6572 10.6843 H 1 UNA 0.0265
|
| 31 |
+
19 H7 2.0898 25.3874 12.3557 H 1 UNA 0.0265
|
| 32 |
+
20 H8 1.0244 27.7385 12.0304 H 1 UNA 0.0265
|
| 33 |
+
21 H9 2.2636 27.8961 10.7396 H 1 UNA 0.0265
|
| 34 |
+
22 H10 3.5658 28.8076 12.4552 H 1 UNA 0.0265
|
| 35 |
+
23 H11 3.8939 27.0865 12.8515 H 1 UNA 0.0265
|
| 36 |
+
24 H12 2.7171 29.1714 14.5040 H 1 UNA 0.0265
|
| 37 |
+
25 H13 3.2233 27.5075 14.9531 H 1 UNA 0.0265
|
| 38 |
+
26 H14 1.0692 26.9222 15.1879 H 1 UNA 0.0265
|
| 39 |
+
27 H15 0.7710 27.3216 13.4622 H 1 UNA 0.0265
|
| 40 |
+
28 H16 0.8519 29.8825 14.5388 H 1 UNA 0.0267
|
| 41 |
+
29 H17 0.2078 28.9745 15.9485 H 1 UNA 0.0267
|
| 42 |
+
30 H18 -0.9772 29.2037 13.1249 H 1 UNA 0.0290
|
| 43 |
+
31 H19 -1.7569 29.5867 14.6972 H 1 UNA 0.0290
|
| 44 |
+
32 H20 -1.6336 27.1000 15.3409 H 1 UNA 0.0493
|
| 45 |
+
33 H21 -0.9105 26.7351 13.7376 H 1 UNA 0.0493
|
| 46 |
+
34 H22 -3.7798 27.9613 13.7254 H 1 UNA 0.1348
|
| 47 |
+
@<TRIPOS>BOND
|
| 48 |
+
1 1 2 1
|
| 49 |
+
2 2 3 1
|
| 50 |
+
3 3 4 1
|
| 51 |
+
4 4 5 1
|
| 52 |
+
5 5 6 1
|
| 53 |
+
6 6 7 1
|
| 54 |
+
7 7 8 1
|
| 55 |
+
8 8 9 1
|
| 56 |
+
9 9 10 1
|
| 57 |
+
10 10 11 1
|
| 58 |
+
11 11 12 2
|
| 59 |
+
12 1 13 1
|
| 60 |
+
13 1 14 1
|
| 61 |
+
14 1 15 1
|
| 62 |
+
15 2 16 1
|
| 63 |
+
16 2 17 1
|
| 64 |
+
17 3 18 1
|
| 65 |
+
18 3 19 1
|
| 66 |
+
19 4 20 1
|
| 67 |
+
20 4 21 1
|
| 68 |
+
21 5 22 1
|
| 69 |
+
22 5 23 1
|
| 70 |
+
23 6 24 1
|
| 71 |
+
24 6 25 1
|
| 72 |
+
25 7 26 1
|
| 73 |
+
26 7 27 1
|
| 74 |
+
27 8 28 1
|
| 75 |
+
28 8 29 1
|
| 76 |
+
29 9 30 1
|
| 77 |
+
30 9 31 1
|
| 78 |
+
31 10 32 1
|
| 79 |
+
32 10 33 1
|
| 80 |
+
33 11 34 1
|
| 81 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 82 |
+
1 UNA 1
|
| 83 |
+
|
1e02/1e02_ligand.sdf
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1e02_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
34 33 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.3830 26.7480 10.7750 C 0 0 0 0 0
|
| 6 |
+
0.6160 25.5470 10.8870 C 0 0 0 0 0
|
| 7 |
+
1.9160 25.9320 11.4160 C 0 0 0 0 0
|
| 8 |
+
2.0120 27.3970 11.6870 C 0 0 0 0 0
|
| 9 |
+
3.1190 27.8660 12.8070 C 0 0 0 0 0
|
| 10 |
+
2.6120 28.1040 14.2600 C 0 0 0 0 0
|
| 11 |
+
1.1560 27.7040 14.4190 C 0 0 0 0 0
|
| 12 |
+
0.3270 28.9690 14.8550 C 0 0 0 0 0
|
| 13 |
+
-1.0620 28.9080 14.1810 C 0 0 0 0 0
|
| 14 |
+
-1.6010 27.3960 14.2820 C 0 0 0 0 0
|
| 15 |
+
-2.9520 27.2540 13.7050 C 0 0 0 0 0
|
| 16 |
+
-2.9100 26.2050 13.2270 O 0 0 0 0 0
|
| 17 |
+
-0.5429 27.1793 11.7632 H 0 0 0 0 0
|
| 18 |
+
0.0335 27.5046 10.1100 H 0 0 0 0 0
|
| 19 |
+
-1.3324 26.3930 10.3741 H 0 0 0 0 0
|
| 20 |
+
0.7712 25.1511 9.8834 H 0 0 0 0 0
|
| 21 |
+
0.1824 24.8187 11.5724 H 0 0 0 0 0
|
| 22 |
+
2.6706 25.6775 10.6718 H 0 0 0 0 0
|
| 23 |
+
2.0649 25.4052 12.3586 H 0 0 0 0 0
|
| 24 |
+
1.0402 27.6949 12.0807 H 0 0 0 0 0
|
| 25 |
+
2.3195 27.8576 10.7482 H 0 0 0 0 0
|
| 26 |
+
3.4935 28.8306 12.4644 H 0 0 0 0 0
|
| 27 |
+
3.8337 27.0459 12.8755 H 0 0 0 0 0
|
| 28 |
+
2.7030 29.1664 14.4859 H 0 0 0 0 0
|
| 29 |
+
3.2114 27.4953 14.9370 H 0 0 0 0 0
|
| 30 |
+
1.0675 26.9254 15.1766 H 0 0 0 0 0
|
| 31 |
+
0.7733 27.3195 13.4736 H 0 0 0 0 0
|
| 32 |
+
0.8476 29.8763 14.5485 H 0 0 0 0 0
|
| 33 |
+
0.2122 28.9807 15.9389 H 0 0 0 0 0
|
| 34 |
+
-0.9862 29.2107 13.1366 H 0 0 0 0 0
|
| 35 |
+
-1.7524 29.5870 14.6815 H 0 0 0 0 0
|
| 36 |
+
-1.6483 27.1195 15.3353 H 0 0 0 0 0
|
| 37 |
+
-0.9212 26.7527 13.7233 H 0 0 0 0 0
|
| 38 |
+
-3.7806 27.9619 13.7254 H 0 0 0 0 0
|
| 39 |
+
1 2 1 0 0 0
|
| 40 |
+
2 3 1 0 0 0
|
| 41 |
+
3 4 1 0 0 0
|
| 42 |
+
4 5 1 0 0 0
|
| 43 |
+
5 6 1 0 0 0
|
| 44 |
+
6 7 1 0 0 0
|
| 45 |
+
7 8 1 0 0 0
|
| 46 |
+
8 9 1 0 0 0
|
| 47 |
+
9 10 1 0 0 0
|
| 48 |
+
10 11 1 0 0 0
|
| 49 |
+
11 12 2 0 0 0
|
| 50 |
+
1 13 1 0 0 0
|
| 51 |
+
1 14 1 0 0 0
|
| 52 |
+
1 15 1 0 0 0
|
| 53 |
+
2 16 1 0 0 0
|
| 54 |
+
2 17 1 0 0 0
|
| 55 |
+
3 18 1 0 0 0
|
| 56 |
+
3 19 1 0 0 0
|
| 57 |
+
4 20 1 0 0 0
|
| 58 |
+
4 21 1 0 0 0
|
| 59 |
+
5 22 1 0 0 0
|
| 60 |
+
5 23 1 0 0 0
|
| 61 |
+
6 24 1 0 0 0
|
| 62 |
+
6 25 1 0 0 0
|
| 63 |
+
7 26 1 0 0 0
|
| 64 |
+
7 27 1 0 0 0
|
| 65 |
+
8 28 1 0 0 0
|
| 66 |
+
8 29 1 0 0 0
|
| 67 |
+
9 30 1 0 0 0
|
| 68 |
+
9 31 1 0 0 0
|
| 69 |
+
10 32 1 0 0 0
|
| 70 |
+
10 33 1 0 0 0
|
| 71 |
+
11 34 1 0 0 0
|
| 72 |
+
M END
|
| 73 |
+
$$$$
|
1e02/1e02_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1184 @@
|
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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 PRO A 1 17.188 25.005 28.278 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA PRO A 1 15.910 25.657 28.575 1.00 0.00 C
|
| 4 |
+
ATOM 3 C PRO A 1 15.630 26.850 27.664 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB PRO A 1 16.073 26.105 30.029 1.00 0.00 C
|
| 6 |
+
ATOM 5 O PRO A 1 16.341 27.856 27.724 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG PRO A 1 17.504 25.823 30.359 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD PRO A 1 18.138 25.140 29.180 1.00 0.00 C
|
| 9 |
+
ATOM 8 N PHE A 2 15.396 26.543 26.474 1.00 0.00 N
|
| 10 |
+
ATOM 9 CA PHE A 2 15.046 27.591 25.523 1.00 0.00 C
|
| 11 |
+
ATOM 10 C PHE A 2 13.535 27.786 25.464 1.00 0.00 C
|
| 12 |
+
ATOM 11 CB PHE A 2 15.587 27.257 24.129 1.00 0.00 C
|
| 13 |
+
ATOM 12 O PHE A 2 12.774 26.880 25.810 1.00 0.00 O
|
| 14 |
+
ATOM 13 CG PHE A 2 15.108 25.934 23.593 1.00 0.00 C
|
| 15 |
+
ATOM 14 CD1 PHE A 2 15.799 24.762 23.877 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD2 PHE A 2 13.967 25.862 22.805 1.00 0.00 C
|
| 17 |
+
ATOM 16 CE1 PHE A 2 15.358 23.536 23.383 1.00 0.00 C
|
| 18 |
+
ATOM 17 CE2 PHE A 2 13.520 24.641 22.308 1.00 0.00 C
|
| 19 |
+
ATOM 18 CZ PHE A 2 14.219 23.480 22.597 1.00 0.00 C
|
| 20 |
+
ATOM 19 N GLU A 3 13.095 29.003 25.372 1.00 0.00 N
|
| 21 |
+
ATOM 20 CA GLU A 3 11.703 29.441 25.404 1.00 0.00 C
|
| 22 |
+
ATOM 21 C GLU A 3 11.012 29.181 24.068 1.00 0.00 C
|
| 23 |
+
ATOM 22 CB GLU A 3 11.614 30.927 25.762 1.00 0.00 C
|
| 24 |
+
ATOM 23 O GLU A 3 11.521 29.568 23.014 1.00 0.00 O
|
| 25 |
+
ATOM 24 CG GLU A 3 11.971 31.234 27.208 1.00 0.00 C
|
| 26 |
+
ATOM 25 CD GLU A 3 11.705 32.678 27.599 1.00 0.00 C
|
| 27 |
+
ATOM 26 OE1 GLU A 3 11.345 33.489 26.715 1.00 0.00 O
|
| 28 |
+
ATOM 27 OE2 GLU A 3 11.858 33.002 28.798 1.00 0.00 O
|
| 29 |
+
ATOM 28 N LEU A 4 10.112 28.321 24.010 1.00 0.00 N
|
| 30 |
+
ATOM 29 CA LEU A 4 9.277 28.049 22.846 1.00 0.00 C
|
| 31 |
+
ATOM 30 C LEU A 4 8.524 29.303 22.412 1.00 0.00 C
|
| 32 |
+
ATOM 31 CB LEU A 4 8.285 26.923 23.149 1.00 0.00 C
|
| 33 |
+
ATOM 32 O LEU A 4 8.174 29.447 21.239 1.00 0.00 O
|
| 34 |
+
ATOM 33 CG LEU A 4 8.888 25.553 23.461 1.00 0.00 C
|
| 35 |
+
ATOM 34 CD1 LEU A 4 7.789 24.560 23.824 1.00 0.00 C
|
| 36 |
+
ATOM 35 CD2 LEU A 4 9.704 25.047 22.276 1.00 0.00 C
|
| 37 |
+
ATOM 36 N SER A 5 8.425 30.267 23.356 1.00 0.00 N
|
| 38 |
+
ATOM 37 CA SER A 5 7.724 31.517 23.080 1.00 0.00 C
|
| 39 |
+
ATOM 38 C SER A 5 8.644 32.529 22.404 1.00 0.00 C
|
| 40 |
+
ATOM 39 CB SER A 5 7.158 32.113 24.369 1.00 0.00 C
|
| 41 |
+
ATOM 40 O SER A 5 9.863 32.481 22.580 1.00 0.00 O
|
| 42 |
+
ATOM 41 OG SER A 5 6.174 31.259 24.928 1.00 0.00 O
|
| 43 |
+
ATOM 42 N GLY A 6 8.126 33.331 21.676 1.00 0.00 N
|
| 44 |
+
ATOM 43 CA GLY A 6 8.850 34.408 21.021 1.00 0.00 C
|
| 45 |
+
ATOM 44 C GLY A 6 8.494 34.563 19.555 1.00 0.00 C
|
| 46 |
+
ATOM 45 O GLY A 6 7.465 34.055 19.104 1.00 0.00 O
|
| 47 |
+
ATOM 46 N LYS A 7 9.413 35.290 18.901 1.00 0.00 N
|
| 48 |
+
ATOM 47 CA LYS A 7 9.238 35.530 17.471 1.00 0.00 C
|
| 49 |
+
ATOM 48 C LYS A 7 9.684 34.323 16.652 1.00 0.00 C
|
| 50 |
+
ATOM 49 CB LYS A 7 10.016 36.774 17.037 1.00 0.00 C
|
| 51 |
+
ATOM 50 O LYS A 7 10.764 33.774 16.883 1.00 0.00 O
|
| 52 |
+
ATOM 51 CG LYS A 7 9.483 38.073 17.625 1.00 0.00 C
|
| 53 |
+
ATOM 52 CD LYS A 7 10.243 39.281 17.092 1.00 0.00 C
|
| 54 |
+
ATOM 53 CE LYS A 7 9.710 40.581 17.677 1.00 0.00 C
|
| 55 |
+
ATOM 54 NZ LYS A 7 10.472 41.766 17.182 1.00 0.00 N
|
| 56 |
+
ATOM 55 N TRP A 8 8.780 33.959 15.784 1.00 0.00 N
|
| 57 |
+
ATOM 56 CA TRP A 8 9.025 32.846 14.874 1.00 0.00 C
|
| 58 |
+
ATOM 57 C TRP A 8 8.540 33.176 13.466 1.00 0.00 C
|
| 59 |
+
ATOM 58 CB TRP A 8 8.334 31.575 15.379 1.00 0.00 C
|
| 60 |
+
ATOM 59 O TRP A 8 7.604 33.960 13.293 1.00 0.00 O
|
| 61 |
+
ATOM 60 CG TRP A 8 8.857 31.081 16.694 1.00 0.00 C
|
| 62 |
+
ATOM 61 CD1 TRP A 8 8.314 31.295 17.930 1.00 0.00 C
|
| 63 |
+
ATOM 62 CD2 TRP A 8 10.032 30.290 16.904 1.00 0.00 C
|
| 64 |
+
ATOM 63 CE2 TRP A 8 10.140 30.063 18.293 1.00 0.00 C
|
| 65 |
+
ATOM 64 CE3 TRP A 8 11.004 29.752 16.050 1.00 0.00 C
|
| 66 |
+
ATOM 65 NE1 TRP A 8 9.081 30.685 18.896 1.00 0.00 N
|
| 67 |
+
ATOM 66 CH2 TRP A 8 12.120 28.802 17.991 1.00 0.00 C
|
| 68 |
+
ATOM 67 CZ2 TRP A 8 11.183 29.317 18.848 1.00 0.00 C
|
| 69 |
+
ATOM 68 CZ3 TRP A 8 12.041 29.011 16.604 1.00 0.00 C
|
| 70 |
+
ATOM 69 N ILE A 9 9.213 32.548 12.506 1.00 0.00 N
|
| 71 |
+
ATOM 70 CA ILE A 9 8.864 32.705 11.098 1.00 0.00 C
|
| 72 |
+
ATOM 71 C ILE A 9 8.652 31.332 10.463 1.00 0.00 C
|
| 73 |
+
ATOM 72 CB ILE A 9 9.952 33.488 10.330 1.00 0.00 C
|
| 74 |
+
ATOM 73 O ILE A 9 9.449 30.415 10.673 1.00 0.00 O
|
| 75 |
+
ATOM 74 CG1 ILE A 9 10.126 34.888 10.929 1.00 0.00 C
|
| 76 |
+
ATOM 75 CG2 ILE A 9 9.609 33.568 8.839 1.00 0.00 C
|
| 77 |
+
ATOM 76 CD1 ILE A 9 11.356 35.628 10.426 1.00 0.00 C
|
| 78 |
+
ATOM 77 N THR A 10 7.540 31.225 9.714 1.00 0.00 N
|
| 79 |
+
ATOM 78 CA THR A 10 7.289 29.972 9.012 1.00 0.00 C
|
| 80 |
+
ATOM 79 C THR A 10 8.248 29.810 7.837 1.00 0.00 C
|
| 81 |
+
ATOM 80 CB THR A 10 5.836 29.896 8.507 1.00 0.00 C
|
| 82 |
+
ATOM 81 O THR A 10 8.293 30.660 6.944 1.00 0.00 O
|
| 83 |
+
ATOM 82 CG2 THR A 10 5.525 28.518 7.932 1.00 0.00 C
|
| 84 |
+
ATOM 83 OG1 THR A 10 4.944 30.159 9.597 1.00 0.00 O
|
| 85 |
+
ATOM 84 N SER A 11 8.992 28.739 7.825 1.00 0.00 N
|
| 86 |
+
ATOM 85 CA SER A 11 9.943 28.473 6.751 1.00 0.00 C
|
| 87 |
+
ATOM 86 C SER A 11 9.372 27.487 5.737 1.00 0.00 C
|
| 88 |
+
ATOM 87 CB SER A 11 11.255 27.930 7.318 1.00 0.00 C
|
| 89 |
+
ATOM 88 O SER A 11 9.363 27.760 4.535 1.00 0.00 O
|
| 90 |
+
ATOM 89 OG SER A 11 12.218 27.767 6.292 1.00 0.00 O
|
| 91 |
+
ATOM 90 N TYR A 12 8.919 26.358 6.214 1.00 0.00 N
|
| 92 |
+
ATOM 91 CA TYR A 12 8.350 25.303 5.381 1.00 0.00 C
|
| 93 |
+
ATOM 92 C TYR A 12 7.046 24.784 5.974 1.00 0.00 C
|
| 94 |
+
ATOM 93 CB TYR A 12 9.345 24.150 5.218 1.00 0.00 C
|
| 95 |
+
ATOM 94 O TYR A 12 6.859 24.805 7.193 1.00 0.00 O
|
| 96 |
+
ATOM 95 CG TYR A 12 10.613 24.539 4.497 1.00 0.00 C
|
| 97 |
+
ATOM 96 CD1 TYR A 12 10.728 24.383 3.117 1.00 0.00 C
|
| 98 |
+
ATOM 97 CD2 TYR A 12 11.697 25.063 5.193 1.00 0.00 C
|
| 99 |
+
ATOM 98 CE1 TYR A 12 11.895 24.738 2.449 1.00 0.00 C
|
| 100 |
+
ATOM 99 CE2 TYR A 12 12.869 25.422 4.535 1.00 0.00 C
|
| 101 |
+
ATOM 100 OH TYR A 12 14.115 25.609 2.508 1.00 0.00 O
|
| 102 |
+
ATOM 101 CZ TYR A 12 12.958 25.256 3.165 1.00 0.00 C
|
| 103 |
+
ATOM 102 N ILE A 13 6.221 24.269 5.077 1.00 0.00 N
|
| 104 |
+
ATOM 103 CA ILE A 13 5.004 23.567 5.470 1.00 0.00 C
|
| 105 |
+
ATOM 104 C ILE A 13 4.828 22.319 4.607 1.00 0.00 C
|
| 106 |
+
ATOM 105 CB ILE A 13 3.763 24.478 5.355 1.00 0.00 C
|
| 107 |
+
ATOM 106 O ILE A 13 5.046 22.360 3.394 1.00 0.00 O
|
| 108 |
+
ATOM 107 CG1 ILE A 13 3.944 25.737 6.211 1.00 0.00 C
|
| 109 |
+
ATOM 108 CG2 ILE A 13 2.495 23.719 5.760 1.00 0.00 C
|
| 110 |
+
ATOM 109 CD1 ILE A 13 2.824 26.757 6.057 1.00 0.00 C
|
| 111 |
+
ATOM 110 N GLY A 14 4.506 21.277 5.260 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA GLY A 14 4.005 20.080 4.606 1.00 0.00 C
|
| 113 |
+
ATOM 112 C GLY A 14 2.555 19.780 4.937 1.00 0.00 C
|
| 114 |
+
ATOM 113 O GLY A 14 2.108 20.016 6.062 1.00 0.00 O
|
| 115 |
+
ATOM 114 N SER A 15 1.877 19.270 3.952 1.00 0.00 N
|
| 116 |
+
ATOM 115 CA SER A 15 0.460 19.007 4.183 1.00 0.00 C
|
| 117 |
+
ATOM 116 C SER A 15 -0.012 17.788 3.397 1.00 0.00 C
|
| 118 |
+
ATOM 117 CB SER A 15 -0.381 20.227 3.802 1.00 0.00 C
|
| 119 |
+
ATOM 118 O SER A 15 0.471 17.531 2.293 1.00 0.00 O
|
| 120 |
+
ATOM 119 OG SER A 15 -1.760 19.968 3.998 1.00 0.00 O
|
| 121 |
+
ATOM 120 N SER A 16 -0.955 17.091 3.957 1.00 0.00 N
|
| 122 |
+
ATOM 121 CA SER A 16 -1.581 15.983 3.242 1.00 0.00 C
|
| 123 |
+
ATOM 122 C SER A 16 -2.471 16.489 2.112 1.00 0.00 C
|
| 124 |
+
ATOM 123 CB SER A 16 -2.403 15.123 4.203 1.00 0.00 C
|
| 125 |
+
ATOM 124 O SER A 16 -2.810 15.734 1.197 1.00 0.00 O
|
| 126 |
+
ATOM 125 OG SER A 16 -3.403 15.896 4.842 1.00 0.00 O
|
| 127 |
+
ATOM 126 N ASP A 17 -2.859 17.725 2.178 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA ASP A 17 -3.697 18.376 1.175 1.00 0.00 C
|
| 129 |
+
ATOM 128 C ASP A 17 -3.072 19.686 0.703 1.00 0.00 C
|
| 130 |
+
ATOM 129 CB ASP A 17 -5.099 18.634 1.733 1.00 0.00 C
|
| 131 |
+
ATOM 130 O ASP A 17 -3.157 20.705 1.390 1.00 0.00 O
|
| 132 |
+
ATOM 131 CG ASP A 17 -6.073 19.135 0.681 1.00 0.00 C
|
| 133 |
+
ATOM 132 OD1 ASP A 17 -5.653 19.383 -0.470 1.00 0.00 O
|
| 134 |
+
ATOM 133 OD2 ASP A 17 -7.270 19.286 1.008 1.00 0.00 O
|
| 135 |
+
ATOM 134 N LEU A 18 -2.516 19.625 -0.473 1.00 0.00 N
|
| 136 |
+
ATOM 135 CA LEU A 18 -1.767 20.758 -1.006 1.00 0.00 C
|
| 137 |
+
ATOM 136 C LEU A 18 -2.682 21.958 -1.230 1.00 0.00 C
|
| 138 |
+
ATOM 137 CB LEU A 18 -1.078 20.376 -2.318 1.00 0.00 C
|
| 139 |
+
ATOM 138 O LEU A 18 -2.227 23.104 -1.210 1.00 0.00 O
|
| 140 |
+
ATOM 139 CG LEU A 18 0.289 19.700 -2.194 1.00 0.00 C
|
| 141 |
+
ATOM 140 CD1 LEU A 18 0.767 19.217 -3.560 1.00 0.00 C
|
| 142 |
+
ATOM 141 CD2 LEU A 18 1.303 20.654 -1.572 1.00 0.00 C
|
| 143 |
+
ATOM 142 N GLU A 19 -3.917 21.735 -1.436 1.00 0.00 N
|
| 144 |
+
ATOM 143 CA GLU A 19 -4.856 22.829 -1.662 1.00 0.00 C
|
| 145 |
+
ATOM 144 C GLU A 19 -5.001 23.699 -0.417 1.00 0.00 C
|
| 146 |
+
ATOM 145 CB GLU A 19 -6.223 22.286 -2.086 1.00 0.00 C
|
| 147 |
+
ATOM 146 O GLU A 19 -5.345 24.878 -0.513 1.00 0.00 O
|
| 148 |
+
ATOM 147 CG GLU A 19 -6.236 21.665 -3.476 1.00 0.00 C
|
| 149 |
+
ATOM 148 CD GLU A 19 -7.627 21.276 -3.946 1.00 0.00 C
|
| 150 |
+
ATOM 149 OE1 GLU A 19 -8.593 21.408 -3.161 1.00 0.00 O
|
| 151 |
+
ATOM 150 OE2 GLU A 19 -7.752 20.832 -5.110 1.00 0.00 O
|
| 152 |
+
ATOM 151 N LYS A 20 -4.645 23.155 0.709 1.00 0.00 N
|
| 153 |
+
ATOM 152 CA LYS A 20 -4.824 23.868 1.971 1.00 0.00 C
|
| 154 |
+
ATOM 153 C LYS A 20 -3.622 24.759 2.272 1.00 0.00 C
|
| 155 |
+
ATOM 154 CB LYS A 20 -5.046 22.881 3.118 1.00 0.00 C
|
| 156 |
+
ATOM 155 O LYS A 20 -3.693 25.633 3.139 1.00 0.00 O
|
| 157 |
+
ATOM 156 CG LYS A 20 -6.321 22.060 2.990 1.00 0.00 C
|
| 158 |
+
ATOM 157 CD LYS A 20 -7.562 22.921 3.190 1.00 0.00 C
|
| 159 |
+
ATOM 158 CE LYS A 20 -8.827 22.074 3.243 1.00 0.00 C
|
| 160 |
+
ATOM 159 NZ LYS A 20 -10.041 22.908 3.496 1.00 0.00 N
|
| 161 |
+
ATOM 160 N ILE A 21 -2.514 24.575 1.501 1.00 0.00 N
|
| 162 |
+
ATOM 161 CA ILE A 21 -1.323 25.350 1.829 1.00 0.00 C
|
| 163 |
+
ATOM 162 C ILE A 21 -0.826 26.083 0.585 1.00 0.00 C
|
| 164 |
+
ATOM 163 CB ILE A 21 -0.204 24.451 2.402 1.00 0.00 C
|
| 165 |
+
ATOM 164 O ILE A 21 0.300 26.585 0.560 1.00 0.00 O
|
| 166 |
+
ATOM 165 CG1 ILE A 21 0.120 23.314 1.426 1.00 0.00 C
|
| 167 |
+
ATOM 166 CG2 ILE A 21 -0.605 23.898 3.774 1.00 0.00 C
|
| 168 |
+
ATOM 167 CD1 ILE A 21 1.360 22.512 1.800 1.00 0.00 C
|
| 169 |
+
ATOM 168 N GLY A 22 -1.637 26.042 -0.454 1.00 0.00 N
|
| 170 |
+
ATOM 169 CA GLY A 22 -1.308 26.781 -1.662 1.00 0.00 C
|
| 171 |
+
ATOM 170 C GLY A 22 -1.438 28.283 -1.496 1.00 0.00 C
|
| 172 |
+
ATOM 171 O GLY A 22 -1.683 28.772 -0.391 1.00 0.00 O
|
| 173 |
+
ATOM 172 N GLU A 23 -1.249 28.944 -2.670 1.00 0.00 N
|
| 174 |
+
ATOM 173 CA GLU A 23 -1.343 30.400 -2.669 1.00 0.00 C
|
| 175 |
+
ATOM 174 C GLU A 23 -2.734 30.863 -2.242 1.00 0.00 C
|
| 176 |
+
ATOM 175 CB GLU A 23 -1.003 30.963 -4.051 1.00 0.00 C
|
| 177 |
+
ATOM 176 O GLU A 23 -3.742 30.368 -2.751 1.00 0.00 O
|
| 178 |
+
ATOM 177 CG GLU A 23 -0.742 32.462 -4.058 1.00 0.00 C
|
| 179 |
+
ATOM 178 CD GLU A 23 -0.213 32.973 -5.389 1.00 0.00 C
|
| 180 |
+
ATOM 179 OE1 GLU A 23 0.029 32.151 -6.301 1.00 0.00 O
|
| 181 |
+
ATOM 180 OE2 GLU A 23 -0.037 34.205 -5.518 1.00 0.00 O
|
| 182 |
+
ATOM 181 N ASN A 24 -2.847 31.642 -1.216 1.00 0.00 N
|
| 183 |
+
ATOM 182 CA ASN A 24 -4.062 32.244 -0.676 1.00 0.00 C
|
| 184 |
+
ATOM 183 C ASN A 24 -4.902 31.224 0.087 1.00 0.00 C
|
| 185 |
+
ATOM 184 CB ASN A 24 -4.887 32.882 -1.795 1.00 0.00 C
|
| 186 |
+
ATOM 185 O ASN A 24 -6.055 31.492 0.427 1.00 0.00 O
|
| 187 |
+
ATOM 186 CG ASN A 24 -4.172 34.042 -2.459 1.00 0.00 C
|
| 188 |
+
ATOM 187 ND2 ASN A 24 -4.132 34.032 -3.786 1.00 0.00 N
|
| 189 |
+
ATOM 188 OD1 ASN A 24 -3.659 34.940 -1.785 1.00 0.00 O
|
| 190 |
+
ATOM 189 N ALA A 25 -4.273 30.049 0.229 1.00 0.00 N
|
| 191 |
+
ATOM 190 CA ALA A 25 -4.957 29.030 1.022 1.00 0.00 C
|
| 192 |
+
ATOM 191 C ALA A 25 -4.897 29.361 2.511 1.00 0.00 C
|
| 193 |
+
ATOM 192 CB ALA A 25 -4.350 27.655 0.760 1.00 0.00 C
|
| 194 |
+
ATOM 193 O ALA A 25 -3.983 30.057 2.962 1.00 0.00 O
|
| 195 |
+
ATOM 194 N PRO A 26 -5.875 28.845 3.262 1.00 0.00 N
|
| 196 |
+
ATOM 195 CA PRO A 26 -5.985 29.237 4.669 1.00 0.00 C
|
| 197 |
+
ATOM 196 C PRO A 26 -4.755 28.848 5.488 1.00 0.00 C
|
| 198 |
+
ATOM 197 CB PRO A 26 -7.224 28.480 5.151 1.00 0.00 C
|
| 199 |
+
ATOM 198 O PRO A 26 -4.428 29.515 6.471 1.00 0.00 O
|
| 200 |
+
ATOM 199 CG PRO A 26 -7.435 27.405 4.133 1.00 0.00 C
|
| 201 |
+
ATOM 200 CD PRO A 26 -6.961 27.911 2.801 1.00 0.00 C
|
| 202 |
+
ATOM 201 N PHE A 27 -4.066 27.813 5.103 1.00 0.00 N
|
| 203 |
+
ATOM 202 CA PHE A 27 -2.995 27.352 5.978 1.00 0.00 C
|
| 204 |
+
ATOM 203 C PHE A 27 -1.632 27.728 5.410 1.00 0.00 C
|
| 205 |
+
ATOM 204 CB PHE A 27 -3.079 25.836 6.179 1.00 0.00 C
|
| 206 |
+
ATOM 205 O PHE A 27 -0.602 27.228 5.869 1.00 0.00 O
|
| 207 |
+
ATOM 206 CG PHE A 27 -4.257 25.397 7.006 1.00 0.00 C
|
| 208 |
+
ATOM 207 CD1 PHE A 27 -4.301 25.657 8.371 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD2 PHE A 27 -5.322 24.726 6.420 1.00 0.00 C
|
| 210 |
+
ATOM 209 CE1 PHE A 27 -5.390 25.252 9.140 1.00 0.00 C
|
| 211 |
+
ATOM 210 CE2 PHE A 27 -6.413 24.319 7.182 1.00 0.00 C
|
| 212 |
+
ATOM 211 CZ PHE A 27 -6.444 24.582 8.541 1.00 0.00 C
|
| 213 |
+
ATOM 212 N GLN A 28 -1.555 28.513 4.441 1.00 0.00 N
|
| 214 |
+
ATOM 213 CA GLN A 28 -0.323 29.249 4.178 1.00 0.00 C
|
| 215 |
+
ATOM 214 C GLN A 28 -0.141 30.390 5.174 1.00 0.00 C
|
| 216 |
+
ATOM 215 CB GLN A 28 -0.316 29.794 2.749 1.00 0.00 C
|
| 217 |
+
ATOM 216 O GLN A 28 -0.461 31.542 4.872 1.00 0.00 O
|
| 218 |
+
ATOM 217 CG GLN A 28 1.054 30.260 2.274 1.00 0.00 C
|
| 219 |
+
ATOM 218 CD GLN A 28 1.054 30.699 0.823 1.00 0.00 C
|
| 220 |
+
ATOM 219 NE2 GLN A 28 2.103 30.334 0.093 1.00 0.00 N
|
| 221 |
+
ATOM 220 OE1 GLN A 28 0.119 31.360 0.360 1.00 0.00 O
|
| 222 |
+
ATOM 221 N VAL A 29 0.377 30.030 6.288 1.00 0.00 N
|
| 223 |
+
ATOM 222 CA VAL A 29 0.445 30.920 7.443 1.00 0.00 C
|
| 224 |
+
ATOM 223 C VAL A 29 1.860 31.475 7.584 1.00 0.00 C
|
| 225 |
+
ATOM 224 CB VAL A 29 0.025 30.196 8.742 1.00 0.00 C
|
| 226 |
+
ATOM 225 O VAL A 29 2.840 30.734 7.472 1.00 0.00 O
|
| 227 |
+
ATOM 226 CG1 VAL A 29 0.409 31.022 9.968 1.00 0.00 C
|
| 228 |
+
ATOM 227 CG2 VAL A 29 -1.477 29.915 8.734 1.00 0.00 C
|
| 229 |
+
ATOM 228 N PHE A 30 1.952 32.741 7.820 1.00 0.00 N
|
| 230 |
+
ATOM 229 CA PHE A 30 3.201 33.445 8.086 1.00 0.00 C
|
| 231 |
+
ATOM 230 C PHE A 30 3.284 33.866 9.547 1.00 0.00 C
|
| 232 |
+
ATOM 231 CB PHE A 30 3.330 34.672 7.177 1.00 0.00 C
|
| 233 |
+
ATOM 232 O PHE A 30 2.807 34.940 9.918 1.00 0.00 O
|
| 234 |
+
ATOM 233 CG PHE A 30 3.094 34.377 5.720 1.00 0.00 C
|
| 235 |
+
ATOM 234 CD1 PHE A 30 4.104 33.837 4.933 1.00 0.00 C
|
| 236 |
+
ATOM 235 CD2 PHE A 30 1.860 34.639 5.138 1.00 0.00 C
|
| 237 |
+
ATOM 236 CE1 PHE A 30 3.887 33.563 3.585 1.00 0.00 C
|
| 238 |
+
ATOM 237 CE2 PHE A 30 1.636 34.369 3.791 1.00 0.00 C
|
| 239 |
+
ATOM 238 CZ PHE A 30 2.651 33.832 3.016 1.00 0.00 C
|
| 240 |
+
ATOM 239 N MET A 31 3.880 33.026 10.304 1.00 0.00 N
|
| 241 |
+
ATOM 240 CA MET A 31 3.942 33.174 11.755 1.00 0.00 C
|
| 242 |
+
ATOM 241 C MET A 31 4.798 34.374 12.144 1.00 0.00 C
|
| 243 |
+
ATOM 242 CB MET A 31 4.498 31.903 12.402 1.00 0.00 C
|
| 244 |
+
ATOM 243 O MET A 31 5.814 34.651 11.505 1.00 0.00 O
|
| 245 |
+
ATOM 244 CG MET A 31 4.404 31.896 13.918 1.00 0.00 C
|
| 246 |
+
ATOM 245 SD MET A 31 2.672 32.013 14.516 1.00 0.00 S
|
| 247 |
+
ATOM 246 CE MET A 31 2.016 30.435 13.910 1.00 0.00 C
|
| 248 |
+
ATOM 247 N ARG A 32 4.421 35.039 13.235 1.00 0.00 N
|
| 249 |
+
ATOM 248 CA ARG A 32 5.179 36.165 13.771 1.00 0.00 C
|
| 250 |
+
ATOM 249 C ARG A 32 5.537 35.938 15.235 1.00 0.00 C
|
| 251 |
+
ATOM 250 CB ARG A 32 4.388 37.467 13.620 1.00 0.00 C
|
| 252 |
+
ATOM 251 O ARG A 32 6.635 36.286 15.672 1.00 0.00 O
|
| 253 |
+
ATOM 252 CG ARG A 32 4.209 37.916 12.178 1.00 0.00 C
|
| 254 |
+
ATOM 253 CD ARG A 32 5.545 38.214 11.511 1.00 0.00 C
|
| 255 |
+
ATOM 254 NE ARG A 32 5.377 38.569 10.104 1.00 0.00 N
|
| 256 |
+
ATOM 255 NH1 ARG A 32 5.626 36.411 9.317 1.00 0.00 N
|
| 257 |
+
ATOM 256 NH2 ARG A 32 5.254 38.135 7.853 1.00 0.00 N
|
| 258 |
+
ATOM 257 CZ ARG A 32 5.420 37.704 9.095 1.00 0.00 C
|
| 259 |
+
ATOM 258 N SER A 33 4.621 35.358 15.896 1.00 0.00 N
|
| 260 |
+
ATOM 259 CA SER A 33 4.971 35.027 17.274 1.00 0.00 C
|
| 261 |
+
ATOM 260 C SER A 33 4.082 33.914 17.818 1.00 0.00 C
|
| 262 |
+
ATOM 261 CB SER A 33 4.860 36.263 18.167 1.00 0.00 C
|
| 263 |
+
ATOM 262 O SER A 33 2.962 33.719 17.342 1.00 0.00 O
|
| 264 |
+
ATOM 263 OG SER A 33 3.504 36.633 18.346 1.00 0.00 O
|
| 265 |
+
ATOM 264 N ILE A 34 4.596 33.178 18.762 1.00 0.00 N
|
| 266 |
+
ATOM 265 CA ILE A 34 3.909 32.185 19.582 1.00 0.00 C
|
| 267 |
+
ATOM 266 C ILE A 34 4.241 32.413 21.055 1.00 0.00 C
|
| 268 |
+
ATOM 267 CB ILE A 34 4.288 30.747 19.163 1.00 0.00 C
|
| 269 |
+
ATOM 268 O ILE A 34 5.409 32.581 21.416 1.00 0.00 O
|
| 270 |
+
ATOM 269 CG1 ILE A 34 4.030 30.541 17.666 1.00 0.00 C
|
| 271 |
+
ATOM 270 CG2 ILE A 34 3.517 29.720 19.998 1.00 0.00 C
|
| 272 |
+
ATOM 271 CD1 ILE A 34 4.476 29.183 17.142 1.00 0.00 C
|
| 273 |
+
ATOM 272 N GLU A 35 3.247 32.462 21.843 1.00 0.00 N
|
| 274 |
+
ATOM 273 CA GLU A 35 3.436 32.607 23.283 1.00 0.00 C
|
| 275 |
+
ATOM 274 C GLU A 35 2.691 31.518 24.049 1.00 0.00 C
|
| 276 |
+
ATOM 275 CB GLU A 35 2.974 33.990 23.750 1.00 0.00 C
|
| 277 |
+
ATOM 276 O GLU A 35 1.461 31.459 24.016 1.00 0.00 O
|
| 278 |
+
ATOM 277 CG GLU A 35 3.269 34.274 25.216 1.00 0.00 C
|
| 279 |
+
ATOM 278 CD GLU A 35 2.845 35.666 25.654 1.00 0.00 C
|
| 280 |
+
ATOM 279 OE1 GLU A 35 2.641 36.541 24.783 1.00 0.00 O
|
| 281 |
+
ATOM 280 OE2 GLU A 35 2.715 35.884 26.880 1.00 0.00 O
|
| 282 |
+
ATOM 281 N PHE A 36 3.467 30.698 24.776 1.00 0.00 N
|
| 283 |
+
ATOM 282 CA PHE A 36 2.892 29.645 25.604 1.00 0.00 C
|
| 284 |
+
ATOM 283 C PHE A 36 2.728 30.117 27.044 1.00 0.00 C
|
| 285 |
+
ATOM 284 CB PHE A 36 3.766 28.388 25.560 1.00 0.00 C
|
| 286 |
+
ATOM 285 O PHE A 36 3.692 30.558 27.672 1.00 0.00 O
|
| 287 |
+
ATOM 286 CG PHE A 36 3.842 27.747 24.200 1.00 0.00 C
|
| 288 |
+
ATOM 287 CD1 PHE A 36 2.946 26.750 23.836 1.00 0.00 C
|
| 289 |
+
ATOM 288 CD2 PHE A 36 4.809 28.144 23.286 1.00 0.00 C
|
| 290 |
+
ATOM 289 CE1 PHE A 36 3.014 26.157 22.577 1.00 0.00 C
|
| 291 |
+
ATOM 290 CE2 PHE A 36 4.883 27.555 22.027 1.00 0.00 C
|
| 292 |
+
ATOM 291 CZ PHE A 36 3.984 26.561 21.675 1.00 0.00 C
|
| 293 |
+
ATOM 292 N ASP A 37 1.582 30.105 27.488 1.00 0.00 N
|
| 294 |
+
ATOM 293 CA ASP A 37 1.254 30.456 28.867 1.00 0.00 C
|
| 295 |
+
ATOM 294 C ASP A 37 0.800 29.228 29.653 1.00 0.00 C
|
| 296 |
+
ATOM 295 CB ASP A 37 0.168 31.534 28.902 1.00 0.00 C
|
| 297 |
+
ATOM 296 O ASP A 37 -0.386 28.893 29.663 1.00 0.00 O
|
| 298 |
+
ATOM 297 CG ASP A 37 -0.048 32.112 30.289 1.00 0.00 C
|
| 299 |
+
ATOM 298 OD1 ASP A 37 0.315 31.455 31.288 1.00 0.00 O
|
| 300 |
+
ATOM 299 OD2 ASP A 37 -0.587 33.236 30.385 1.00 0.00 O
|
| 301 |
+
ATOM 300 N ASP A 38 1.689 28.629 30.357 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA ASP A 38 1.399 27.388 31.070 1.00 0.00 C
|
| 303 |
+
ATOM 302 C ASP A 38 0.496 27.644 32.274 1.00 0.00 C
|
| 304 |
+
ATOM 303 CB ASP A 38 2.696 26.712 31.519 1.00 0.00 C
|
| 305 |
+
ATOM 304 O ASP A 38 -0.315 26.791 32.641 1.00 0.00 O
|
| 306 |
+
ATOM 305 CG ASP A 38 3.467 26.085 30.370 1.00 0.00 C
|
| 307 |
+
ATOM 306 OD1 ASP A 38 2.852 25.752 29.333 1.00 0.00 O
|
| 308 |
+
ATOM 307 OD2 ASP A 38 4.698 25.920 30.503 1.00 0.00 O
|
| 309 |
+
ATOM 308 N LYS A 39 0.651 28.804 32.848 1.00 0.00 N
|
| 310 |
+
ATOM 309 CA LYS A 39 -0.171 29.133 34.008 1.00 0.00 C
|
| 311 |
+
ATOM 310 C LYS A 39 -1.651 29.190 33.636 1.00 0.00 C
|
| 312 |
+
ATOM 311 CB LYS A 39 0.267 30.467 34.617 1.00 0.00 C
|
| 313 |
+
ATOM 312 O LYS A 39 -2.496 28.640 34.345 1.00 0.00 O
|
| 314 |
+
ATOM 313 CG LYS A 39 -0.449 30.822 35.912 1.00 0.00 C
|
| 315 |
+
ATOM 314 CD LYS A 39 0.042 32.148 36.477 1.00 0.00 C
|
| 316 |
+
ATOM 315 CE LYS A 39 -0.741 32.552 37.718 1.00 0.00 C
|
| 317 |
+
ATOM 316 NZ LYS A 39 -0.271 33.859 38.269 1.00 0.00 N
|
| 318 |
+
ATOM 317 N GLU A 40 -1.967 29.756 32.515 1.00 0.00 N
|
| 319 |
+
ATOM 318 CA GLU A 40 -3.355 29.921 32.096 1.00 0.00 C
|
| 320 |
+
ATOM 319 C GLU A 40 -3.765 28.837 31.103 1.00 0.00 C
|
| 321 |
+
ATOM 320 CB GLU A 40 -3.571 31.307 31.481 1.00 0.00 C
|
| 322 |
+
ATOM 321 O GLU A 40 -4.879 28.860 30.577 1.00 0.00 O
|
| 323 |
+
ATOM 322 CG GLU A 40 -3.380 32.452 32.464 1.00 0.00 C
|
| 324 |
+
ATOM 323 CD GLU A 40 -4.377 32.431 33.611 1.00 0.00 C
|
| 325 |
+
ATOM 324 OE1 GLU A 40 -5.585 32.215 33.362 1.00 0.00 O
|
| 326 |
+
ATOM 325 OE2 GLU A 40 -3.947 32.632 34.769 1.00 0.00 O
|
| 327 |
+
ATOM 326 N SER A 41 -2.754 27.841 30.820 1.00 0.00 N
|
| 328 |
+
ATOM 327 CA SER A 41 -3.008 26.772 29.860 1.00 0.00 C
|
| 329 |
+
ATOM 328 C SER A 41 -3.477 27.331 28.521 1.00 0.00 C
|
| 330 |
+
ATOM 329 CB SER A 41 -4.051 25.797 30.409 1.00 0.00 C
|
| 331 |
+
ATOM 330 O SER A 41 -4.453 26.843 27.946 1.00 0.00 O
|
| 332 |
+
ATOM 331 OG SER A 41 -3.558 25.126 31.556 1.00 0.00 O
|
| 333 |
+
ATOM 332 N LYS A 42 -2.757 28.355 28.068 1.00 0.00 N
|
| 334 |
+
ATOM 333 CA LYS A 42 -3.092 29.029 26.817 1.00 0.00 C
|
| 335 |
+
ATOM 334 C LYS A 42 -1.869 29.144 25.911 1.00 0.00 C
|
| 336 |
+
ATOM 335 CB LYS A 42 -3.672 30.416 27.093 1.00 0.00 C
|
| 337 |
+
ATOM 336 O LYS A 42 -0.731 29.084 26.385 1.00 0.00 O
|
| 338 |
+
ATOM 337 CG LYS A 42 -5.034 30.394 27.771 1.00 0.00 C
|
| 339 |
+
ATOM 338 CD LYS A 42 -5.574 31.801 27.988 1.00 0.00 C
|
| 340 |
+
ATOM 339 CE LYS A 42 -6.946 31.779 28.649 1.00 0.00 C
|
| 341 |
+
ATOM 340 NZ LYS A 42 -7.413 33.153 29.002 1.00 0.00 N
|
| 342 |
+
ATOM 341 N VAL A 43 -2.106 29.275 24.691 1.00 0.00 N
|
| 343 |
+
ATOM 342 CA VAL A 43 -1.097 29.647 23.704 1.00 0.00 C
|
| 344 |
+
ATOM 343 C VAL A 43 -1.618 30.794 22.840 1.00 0.00 C
|
| 345 |
+
ATOM 344 CB VAL A 43 -0.703 28.446 22.816 1.00 0.00 C
|
| 346 |
+
ATOM 345 O VAL A 43 -2.772 30.779 22.408 1.00 0.00 O
|
| 347 |
+
ATOM 346 CG1 VAL A 43 -1.905 27.950 22.014 1.00 0.00 C
|
| 348 |
+
ATOM 347 CG2 VAL A 43 0.445 28.828 21.883 1.00 0.00 C
|
| 349 |
+
ATOM 348 N TYR A 44 -0.868 31.792 22.678 1.00 0.00 N
|
| 350 |
+
ATOM 349 CA TYR A 44 -1.181 32.936 21.828 1.00 0.00 C
|
| 351 |
+
ATOM 350 C TYR A 44 -0.392 32.882 20.526 1.00 0.00 C
|
| 352 |
+
ATOM 351 CB TYR A 44 -0.887 34.248 22.564 1.00 0.00 C
|
| 353 |
+
ATOM 352 O TYR A 44 0.832 32.728 20.540 1.00 0.00 O
|
| 354 |
+
ATOM 353 CG TYR A 44 -1.627 34.390 23.871 1.00 0.00 C
|
| 355 |
+
ATOM 354 CD1 TYR A 44 -2.823 35.102 23.943 1.00 0.00 C
|
| 356 |
+
ATOM 355 CD2 TYR A 44 -1.132 33.815 25.037 1.00 0.00 C
|
| 357 |
+
ATOM 356 CE1 TYR A 44 -3.507 35.237 25.146 1.00 0.00 C
|
| 358 |
+
ATOM 357 CE2 TYR A 44 -1.809 33.946 26.245 1.00 0.00 C
|
| 359 |
+
ATOM 358 OH TYR A 44 -3.668 34.788 27.483 1.00 0.00 O
|
| 360 |
+
ATOM 359 CZ TYR A 44 -2.994 34.657 26.290 1.00 0.00 C
|
| 361 |
+
ATOM 360 N LEU A 45 -1.109 32.971 19.428 1.00 0.00 N
|
| 362 |
+
ATOM 361 CA LEU A 45 -0.524 32.910 18.092 1.00 0.00 C
|
| 363 |
+
ATOM 362 C LEU A 45 -0.776 34.206 17.330 1.00 0.00 C
|
| 364 |
+
ATOM 363 CB LEU A 45 -1.098 31.725 17.311 1.00 0.00 C
|
| 365 |
+
ATOM 364 O LEU A 45 -1.902 34.706 17.299 1.00 0.00 O
|
| 366 |
+
ATOM 365 CG LEU A 45 -1.011 30.358 17.991 1.00 0.00 C
|
| 367 |
+
ATOM 366 CD1 LEU A 45 -1.894 29.348 17.266 1.00 0.00 C
|
| 368 |
+
ATOM 367 CD2 LEU A 45 0.434 29.875 18.039 1.00 0.00 C
|
| 369 |
+
ATOM 368 N ASN A 46 0.200 34.763 16.782 1.00 0.00 N
|
| 370 |
+
ATOM 369 CA ASN A 46 0.105 35.896 15.867 1.00 0.00 C
|
| 371 |
+
ATOM 370 C ASN A 46 0.729 35.575 14.513 1.00 0.00 C
|
| 372 |
+
ATOM 371 CB ASN A 46 0.765 37.134 16.476 1.00 0.00 C
|
| 373 |
+
ATOM 372 O ASN A 46 1.881 35.145 14.441 1.00 0.00 O
|
| 374 |
+
ATOM 373 CG ASN A 46 0.574 38.374 15.626 1.00 0.00 C
|
| 375 |
+
ATOM 374 ND2 ASN A 46 -0.446 39.162 15.944 1.00 0.00 N
|
| 376 |
+
ATOM 375 OD1 ASN A 46 1.338 38.622 14.689 1.00 0.00 O
|
| 377 |
+
ATOM 376 N PHE A 47 -0.043 35.804 13.448 1.00 0.00 N
|
| 378 |
+
ATOM 377 CA PHE A 47 0.446 35.466 12.116 1.00 0.00 C
|
| 379 |
+
ATOM 378 C PHE A 47 -0.352 36.201 11.045 1.00 0.00 C
|
| 380 |
+
ATOM 379 CB PHE A 47 0.371 33.954 11.883 1.00 0.00 C
|
| 381 |
+
ATOM 380 O PHE A 47 -1.364 36.838 11.345 1.00 0.00 O
|
| 382 |
+
ATOM 381 CG PHE A 47 -1.027 33.402 11.918 1.00 0.00 C
|
| 383 |
+
ATOM 382 CD1 PHE A 47 -1.579 32.944 13.109 1.00 0.00 C
|
| 384 |
+
ATOM 383 CD2 PHE A 47 -1.793 33.341 10.761 1.00 0.00 C
|
| 385 |
+
ATOM 384 CE1 PHE A 47 -2.874 32.432 13.144 1.00 0.00 C
|
| 386 |
+
ATOM 385 CE2 PHE A 47 -3.087 32.832 10.790 1.00 0.00 C
|
| 387 |
+
ATOM 386 CZ PHE A 47 -3.626 32.377 11.982 1.00 0.00 C
|
| 388 |
+
ATOM 387 N PHE A 48 0.194 36.103 9.871 1.00 0.00 N
|
| 389 |
+
ATOM 388 CA PHE A 48 -0.529 36.577 8.697 1.00 0.00 C
|
| 390 |
+
ATOM 389 C PHE A 48 -0.976 35.408 7.827 1.00 0.00 C
|
| 391 |
+
ATOM 390 CB PHE A 48 0.341 37.537 7.879 1.00 0.00 C
|
| 392 |
+
ATOM 391 O PHE A 48 -0.341 34.350 7.826 1.00 0.00 O
|
| 393 |
+
ATOM 392 CG PHE A 48 0.582 38.861 8.552 1.00 0.00 C
|
| 394 |
+
ATOM 393 CD1 PHE A 48 -0.322 39.906 8.405 1.00 0.00 C
|
| 395 |
+
ATOM 394 CD2 PHE A 48 1.713 39.060 9.332 1.00 0.00 C
|
| 396 |
+
ATOM 395 CE1 PHE A 48 -0.102 41.132 9.027 1.00 0.00 C
|
| 397 |
+
ATOM 396 CE2 PHE A 48 1.940 40.284 9.957 1.00 0.00 C
|
| 398 |
+
ATOM 397 CZ PHE A 48 1.031 41.319 9.802 1.00 0.00 C
|
| 399 |
+
ATOM 398 N SER A 49 -2.088 35.545 7.174 1.00 0.00 N
|
| 400 |
+
ATOM 399 CA SER A 49 -2.562 34.750 6.046 1.00 0.00 C
|
| 401 |
+
ATOM 400 C SER A 49 -3.040 35.641 4.904 1.00 0.00 C
|
| 402 |
+
ATOM 401 CB SER A 49 -3.694 33.819 6.484 1.00 0.00 C
|
| 403 |
+
ATOM 402 O SER A 49 -3.512 36.756 5.136 1.00 0.00 O
|
| 404 |
+
ATOM 403 OG SER A 49 -4.172 33.058 5.388 1.00 0.00 O
|
| 405 |
+
ATOM 404 N LYS A 50 -2.861 35.162 3.751 1.00 0.00 N
|
| 406 |
+
ATOM 405 CA LYS A 50 -3.276 35.993 2.625 1.00 0.00 C
|
| 407 |
+
ATOM 406 C LYS A 50 -4.680 35.622 2.155 1.00 0.00 C
|
| 408 |
+
ATOM 407 CB LYS A 50 -2.285 35.864 1.467 1.00 0.00 C
|
| 409 |
+
ATOM 408 O LYS A 50 -4.991 34.441 1.983 1.00 0.00 O
|
| 410 |
+
ATOM 409 CG LYS A 50 -0.915 36.461 1.755 1.00 0.00 C
|
| 411 |
+
ATOM 410 CD LYS A 50 0.006 36.356 0.546 1.00 0.00 C
|
| 412 |
+
ATOM 411 CE LYS A 50 1.366 36.981 0.823 1.00 0.00 C
|
| 413 |
+
ATOM 412 NZ LYS A 50 2.280 36.862 -0.351 1.00 0.00 N
|
| 414 |
+
ATOM 413 N GLU A 51 -5.468 36.550 2.053 1.00 0.00 N
|
| 415 |
+
ATOM 414 CA GLU A 51 -6.775 36.456 1.409 1.00 0.00 C
|
| 416 |
+
ATOM 415 C GLU A 51 -6.837 37.327 0.158 1.00 0.00 C
|
| 417 |
+
ATOM 416 CB GLU A 51 -7.884 36.857 2.385 1.00 0.00 C
|
| 418 |
+
ATOM 417 O GLU A 51 -6.691 38.549 0.237 1.00 0.00 O
|
| 419 |
+
ATOM 418 CG GLU A 51 -9.285 36.515 1.897 1.00 0.00 C
|
| 420 |
+
ATOM 419 CD GLU A 51 -10.371 36.847 2.908 1.00 0.00 C
|
| 421 |
+
ATOM 420 OE1 GLU A 51 -10.049 37.406 3.982 1.00 0.00 O
|
| 422 |
+
ATOM 421 OE2 GLU A 51 -11.551 36.542 2.626 1.00 0.00 O
|
| 423 |
+
ATOM 422 N ASN A 52 -6.952 36.796 -0.900 1.00 0.00 N
|
| 424 |
+
ATOM 423 CA ASN A 52 -6.932 37.494 -2.181 1.00 0.00 C
|
| 425 |
+
ATOM 424 C ASN A 52 -5.649 38.300 -2.359 1.00 0.00 C
|
| 426 |
+
ATOM 425 CB ASN A 52 -8.154 38.405 -2.316 1.00 0.00 C
|
| 427 |
+
ATOM 426 O ASN A 52 -5.684 39.432 -2.846 1.00 0.00 O
|
| 428 |
+
ATOM 427 CG ASN A 52 -9.460 37.635 -2.305 1.00 0.00 C
|
| 429 |
+
ATOM 428 ND2 ASN A 52 -10.479 38.205 -1.673 1.00 0.00 N
|
| 430 |
+
ATOM 429 OD1 ASN A 52 -9.552 36.537 -2.859 1.00 0.00 O
|
| 431 |
+
ATOM 430 N GLY A 53 -4.572 37.755 -1.862 1.00 0.00 N
|
| 432 |
+
ATOM 431 CA GLY A 53 -3.270 38.372 -2.059 1.00 0.00 C
|
| 433 |
+
ATOM 432 C GLY A 53 -2.946 39.427 -1.019 1.00 0.00 C
|
| 434 |
+
ATOM 433 O GLY A 53 -1.881 40.047 -1.065 1.00 0.00 O
|
| 435 |
+
ATOM 434 N ILE A 54 -3.924 39.687 -0.145 1.00 0.00 N
|
| 436 |
+
ATOM 435 CA ILE A 54 -3.762 40.719 0.874 1.00 0.00 C
|
| 437 |
+
ATOM 436 C ILE A 54 -3.440 40.071 2.218 1.00 0.00 C
|
| 438 |
+
ATOM 437 CB ILE A 54 -5.026 41.600 0.992 1.00 0.00 C
|
| 439 |
+
ATOM 438 O ILE A 54 -4.100 39.112 2.626 1.00 0.00 O
|
| 440 |
+
ATOM 439 CG1 ILE A 54 -5.324 42.288 -0.345 1.00 0.00 C
|
| 441 |
+
ATOM 440 CG2 ILE A 54 -4.863 42.629 2.114 1.00 0.00 C
|
| 442 |
+
ATOM 441 CD1 ILE A 54 -6.671 42.996 -0.390 1.00 0.00 C
|
| 443 |
+
ATOM 442 N CYS A 55 -2.389 40.627 2.812 1.00 0.00 N
|
| 444 |
+
ATOM 443 CA CYS A 55 -1.988 40.112 4.117 1.00 0.00 C
|
| 445 |
+
ATOM 444 C CYS A 55 -3.012 40.474 5.184 1.00 0.00 C
|
| 446 |
+
ATOM 445 CB CYS A 55 -0.615 40.655 4.510 1.00 0.00 C
|
| 447 |
+
ATOM 446 O CYS A 55 -3.279 41.653 5.421 1.00 0.00 O
|
| 448 |
+
ATOM 447 SG CYS A 55 0.722 40.107 3.426 1.00 0.00 S
|
| 449 |
+
ATOM 448 N GLU A 56 -3.624 39.488 5.726 1.00 0.00 N
|
| 450 |
+
ATOM 449 CA GLU A 56 -4.517 39.671 6.866 1.00 0.00 C
|
| 451 |
+
ATOM 450 C GLU A 56 -3.870 39.182 8.159 1.00 0.00 C
|
| 452 |
+
ATOM 451 CB GLU A 56 -5.843 38.940 6.632 1.00 0.00 C
|
| 453 |
+
ATOM 452 O GLU A 56 -3.302 38.088 8.200 1.00 0.00 O
|
| 454 |
+
ATOM 453 CG GLU A 56 -6.627 39.456 5.434 1.00 0.00 C
|
| 455 |
+
ATOM 454 CD GLU A 56 -7.266 40.814 5.676 1.00 0.00 C
|
| 456 |
+
ATOM 455 OE1 GLU A 56 -7.513 41.169 6.852 1.00 0.00 O
|
| 457 |
+
ATOM 456 OE2 GLU A 56 -7.526 41.529 4.682 1.00 0.00 O
|
| 458 |
+
ATOM 457 N GLU A 57 -3.940 39.941 9.142 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA GLU A 57 -3.345 39.586 10.428 1.00 0.00 C
|
| 460 |
+
ATOM 459 C GLU A 57 -4.330 38.809 11.296 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB GLU A 57 -2.869 40.840 11.165 1.00 0.00 C
|
| 462 |
+
ATOM 461 O GLU A 57 -5.503 39.172 11.391 1.00 0.00 O
|
| 463 |
+
ATOM 462 CG GLU A 57 -2.058 40.546 12.418 1.00 0.00 C
|
| 464 |
+
ATOM 463 CD GLU A 57 -1.476 41.795 13.062 1.00 0.00 C
|
| 465 |
+
ATOM 464 OE1 GLU A 57 -1.835 42.918 12.643 1.00 0.00 O
|
| 466 |
+
ATOM 465 OE2 GLU A 57 -0.652 41.648 13.993 1.00 0.00 O
|
| 467 |
+
ATOM 466 N PHE A 58 -3.822 37.816 11.938 1.00 0.00 N
|
| 468 |
+
ATOM 467 CA PHE A 58 -4.611 36.999 12.851 1.00 0.00 C
|
| 469 |
+
ATOM 468 C PHE A 58 -3.937 36.907 14.216 1.00 0.00 C
|
| 470 |
+
ATOM 469 CB PHE A 58 -4.823 35.596 12.274 1.00 0.00 C
|
| 471 |
+
ATOM 470 O PHE A 58 -2.716 36.762 14.302 1.00 0.00 O
|
| 472 |
+
ATOM 471 CG PHE A 58 -5.650 35.574 11.018 1.00 0.00 C
|
| 473 |
+
ATOM 472 CD1 PHE A 58 -7.023 35.365 11.076 1.00 0.00 C
|
| 474 |
+
ATOM 473 CD2 PHE A 58 -5.055 35.765 9.777 1.00 0.00 C
|
| 475 |
+
ATOM 474 CE1 PHE A 58 -7.792 35.345 9.915 1.00 0.00 C
|
| 476 |
+
ATOM 475 CE2 PHE A 58 -5.817 35.746 8.612 1.00 0.00 C
|
| 477 |
+
ATOM 476 CZ PHE A 58 -7.185 35.535 8.683 1.00 0.00 C
|
| 478 |
+
ATOM 477 N SER A 59 -4.671 37.080 15.242 1.00 0.00 N
|
| 479 |
+
ATOM 478 CA SER A 59 -4.301 36.835 16.633 1.00 0.00 C
|
| 480 |
+
ATOM 479 C SER A 59 -5.246 35.833 17.287 1.00 0.00 C
|
| 481 |
+
ATOM 480 CB SER A 59 -4.301 38.142 17.426 1.00 0.00 C
|
| 482 |
+
ATOM 481 O SER A 59 -6.434 36.113 17.459 1.00 0.00 O
|
| 483 |
+
ATOM 482 OG SER A 59 -3.316 39.032 16.930 1.00 0.00 O
|
| 484 |
+
ATOM 483 N LEU A 60 -4.708 34.696 17.527 1.00 0.00 N
|
| 485 |
+
ATOM 484 CA LEU A 60 -5.545 33.615 18.037 1.00 0.00 C
|
| 486 |
+
ATOM 485 C LEU A 60 -5.081 33.173 19.420 1.00 0.00 C
|
| 487 |
+
ATOM 486 CB LEU A 60 -5.527 32.425 17.074 1.00 0.00 C
|
| 488 |
+
ATOM 487 O LEU A 60 -3.902 33.312 19.758 1.00 0.00 O
|
| 489 |
+
ATOM 488 CG LEU A 60 -5.978 32.705 15.641 1.00 0.00 C
|
| 490 |
+
ATOM 489 CD1 LEU A 60 -5.812 31.457 14.779 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD2 LEU A 60 -7.425 33.187 15.618 1.00 0.00 C
|
| 492 |
+
ATOM 491 N ILE A 61 -6.044 32.666 20.131 1.00 0.00 N
|
| 493 |
+
ATOM 492 CA ILE A 61 -5.763 32.036 21.417 1.00 0.00 C
|
| 494 |
+
ATOM 493 C ILE A 61 -6.166 30.563 21.369 1.00 0.00 C
|
| 495 |
+
ATOM 494 CB ILE A 61 -6.497 32.754 22.571 1.00 0.00 C
|
| 496 |
+
ATOM 495 O ILE A 61 -7.289 30.232 20.980 1.00 0.00 O
|
| 497 |
+
ATOM 496 CG1 ILE A 61 -6.128 34.242 22.594 1.00 0.00 C
|
| 498 |
+
ATOM 497 CG2 ILE A 61 -6.176 32.089 23.912 1.00 0.00 C
|
| 499 |
+
ATOM 498 CD1 ILE A 61 -6.976 35.076 23.545 1.00 0.00 C
|
| 500 |
+
ATOM 499 N GLY A 62 -5.229 29.683 21.702 1.00 0.00 N
|
| 501 |
+
ATOM 500 CA GLY A 62 -5.488 28.260 21.864 1.00 0.00 C
|
| 502 |
+
ATOM 501 C GLY A 62 -5.495 27.817 23.314 1.00 0.00 C
|
| 503 |
+
ATOM 502 O GLY A 62 -5.038 28.548 24.195 1.00 0.00 O
|
| 504 |
+
ATOM 503 N THR A 63 -6.024 26.658 23.508 1.00 0.00 N
|
| 505 |
+
ATOM 504 CA THR A 63 -6.092 26.071 24.841 1.00 0.00 C
|
| 506 |
+
ATOM 505 C THR A 63 -5.250 24.800 24.916 1.00 0.00 C
|
| 507 |
+
ATOM 506 CB THR A 63 -7.545 25.751 25.237 1.00 0.00 C
|
| 508 |
+
ATOM 507 O THR A 63 -5.302 23.961 24.016 1.00 0.00 O
|
| 509 |
+
ATOM 508 CG2 THR A 63 -7.631 25.290 26.688 1.00 0.00 C
|
| 510 |
+
ATOM 509 OG1 THR A 63 -8.349 26.927 25.074 1.00 0.00 O
|
| 511 |
+
ATOM 510 N LYS A 64 -4.445 24.791 25.977 1.00 0.00 N
|
| 512 |
+
ATOM 511 CA LYS A 64 -3.655 23.590 26.230 1.00 0.00 C
|
| 513 |
+
ATOM 512 C LYS A 64 -4.531 22.456 26.757 1.00 0.00 C
|
| 514 |
+
ATOM 513 CB LYS A 64 -2.528 23.885 27.221 1.00 0.00 C
|
| 515 |
+
ATOM 514 O LYS A 64 -5.334 22.659 27.670 1.00 0.00 O
|
| 516 |
+
ATOM 515 CG LYS A 64 -1.507 22.765 27.350 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD LYS A 64 -0.371 23.150 28.288 1.00 0.00 C
|
| 518 |
+
ATOM 517 CE LYS A 64 0.676 22.048 28.380 1.00 0.00 C
|
| 519 |
+
ATOM 518 NZ LYS A 64 1.811 22.436 29.272 1.00 0.00 N
|
| 520 |
+
ATOM 519 N GLN A 65 -4.325 21.270 26.060 1.00 0.00 N
|
| 521 |
+
ATOM 520 CA GLN A 65 -5.026 20.057 26.468 1.00 0.00 C
|
| 522 |
+
ATOM 521 C GLN A 65 -4.081 19.082 27.165 1.00 0.00 C
|
| 523 |
+
ATOM 522 CB GLN A 65 -5.680 19.383 25.262 1.00 0.00 C
|
| 524 |
+
ATOM 523 O GLN A 65 -2.887 19.356 27.298 1.00 0.00 O
|
| 525 |
+
ATOM 524 CG GLN A 65 -6.653 20.281 24.508 1.00 0.00 C
|
| 526 |
+
ATOM 525 CD GLN A 65 -7.888 20.620 25.321 1.00 0.00 C
|
| 527 |
+
ATOM 526 NE2 GLN A 65 -8.591 21.675 24.920 1.00 0.00 N
|
| 528 |
+
ATOM 527 OE1 GLN A 65 -8.210 19.940 26.301 1.00 0.00 O
|
| 529 |
+
ATOM 528 N GLU A 66 -4.635 17.994 27.632 1.00 0.00 N
|
| 530 |
+
ATOM 529 CA GLU A 66 -3.797 16.936 28.188 1.00 0.00 C
|
| 531 |
+
ATOM 530 C GLU A 66 -2.791 16.431 27.155 1.00 0.00 C
|
| 532 |
+
ATOM 531 CB GLU A 66 -4.658 15.777 28.695 1.00 0.00 C
|
| 533 |
+
ATOM 532 O GLU A 66 -3.096 16.372 25.962 1.00 0.00 O
|
| 534 |
+
ATOM 533 CG GLU A 66 -5.420 16.090 29.974 1.00 0.00 C
|
| 535 |
+
ATOM 534 CD GLU A 66 -6.133 14.883 30.559 1.00 0.00 C
|
| 536 |
+
ATOM 535 OE1 GLU A 66 -6.111 13.801 29.930 1.00 0.00 O
|
| 537 |
+
ATOM 536 OE2 GLU A 66 -6.720 15.020 31.656 1.00 0.00 O
|
| 538 |
+
ATOM 537 N GLY A 67 -1.517 16.191 27.672 1.00 0.00 N
|
| 539 |
+
ATOM 538 CA GLY A 67 -0.493 15.621 26.811 1.00 0.00 C
|
| 540 |
+
ATOM 539 C GLY A 67 0.230 16.658 25.974 1.00 0.00 C
|
| 541 |
+
ATOM 540 O GLY A 67 0.772 16.341 24.913 1.00 0.00 O
|
| 542 |
+
ATOM 541 N ASN A 68 0.295 17.890 26.247 1.00 0.00 N
|
| 543 |
+
ATOM 542 CA ASN A 68 1.012 18.980 25.596 1.00 0.00 C
|
| 544 |
+
ATOM 543 C ASN A 68 0.481 19.240 24.189 1.00 0.00 C
|
| 545 |
+
ATOM 544 CB ASN A 68 2.513 18.683 25.549 1.00 0.00 C
|
| 546 |
+
ATOM 545 O ASN A 68 1.249 19.554 23.278 1.00 0.00 O
|
| 547 |
+
ATOM 546 CG ASN A 68 3.149 18.670 26.925 1.00 0.00 C
|
| 548 |
+
ATOM 547 ND2 ASN A 68 4.176 17.846 27.096 1.00 0.00 N
|
| 549 |
+
ATOM 548 OD1 ASN A 68 2.721 19.395 27.826 1.00 0.00 O
|
| 550 |
+
ATOM 549 N THR A 69 -0.827 18.978 24.021 1.00 0.00 N
|
| 551 |
+
ATOM 550 CA THR A 69 -1.542 19.311 22.795 1.00 0.00 C
|
| 552 |
+
ATOM 551 C THR A 69 -2.308 20.621 22.954 1.00 0.00 C
|
| 553 |
+
ATOM 552 CB THR A 69 -2.516 18.188 22.394 1.00 0.00 C
|
| 554 |
+
ATOM 553 O THR A 69 -2.740 20.963 24.057 1.00 0.00 O
|
| 555 |
+
ATOM 554 CG2 THR A 69 -3.193 18.496 21.062 1.00 0.00 C
|
| 556 |
+
ATOM 555 OG1 THR A 69 -1.795 16.955 22.276 1.00 0.00 O
|
| 557 |
+
ATOM 556 N TYR A 70 -2.487 21.296 21.844 1.00 0.00 N
|
| 558 |
+
ATOM 557 CA TYR A 70 -3.174 22.582 21.868 1.00 0.00 C
|
| 559 |
+
ATOM 558 C TYR A 70 -4.319 22.606 20.862 1.00 0.00 C
|
| 560 |
+
ATOM 559 CB TYR A 70 -2.195 23.721 21.569 1.00 0.00 C
|
| 561 |
+
ATOM 560 O TYR A 70 -4.171 22.140 19.730 1.00 0.00 O
|
| 562 |
+
ATOM 561 CG TYR A 70 -1.094 23.857 22.593 1.00 0.00 C
|
| 563 |
+
ATOM 562 CD1 TYR A 70 -1.224 24.724 23.675 1.00 0.00 C
|
| 564 |
+
ATOM 563 CD2 TYR A 70 0.081 23.121 22.478 1.00 0.00 C
|
| 565 |
+
ATOM 564 CE1 TYR A 70 -0.211 24.853 24.619 1.00 0.00 C
|
| 566 |
+
ATOM 565 CE2 TYR A 70 1.100 23.242 23.416 1.00 0.00 C
|
| 567 |
+
ATOM 566 OH TYR A 70 1.952 24.235 25.413 1.00 0.00 O
|
| 568 |
+
ATOM 567 CZ TYR A 70 0.945 24.109 24.482 1.00 0.00 C
|
| 569 |
+
ATOM 568 N ASP A 71 -5.442 23.126 21.321 1.00 0.00 N
|
| 570 |
+
ATOM 569 CA ASP A 71 -6.606 23.354 20.471 1.00 0.00 C
|
| 571 |
+
ATOM 570 C ASP A 71 -6.707 24.820 20.057 1.00 0.00 C
|
| 572 |
+
ATOM 571 CB ASP A 71 -7.887 22.921 21.189 1.00 0.00 C
|
| 573 |
+
ATOM 572 O ASP A 71 -6.609 25.716 20.898 1.00 0.00 O
|
| 574 |
+
ATOM 573 CG ASP A 71 -7.955 21.424 21.430 1.00 0.00 C
|
| 575 |
+
ATOM 574 OD1 ASP A 71 -7.241 20.662 20.742 1.00 0.00 O
|
| 576 |
+
ATOM 575 OD2 ASP A 71 -8.731 21.000 22.313 1.00 0.00 O
|
| 577 |
+
ATOM 576 N VAL A 72 -6.911 25.028 18.816 1.00 0.00 N
|
| 578 |
+
ATOM 577 CA VAL A 72 -7.105 26.385 18.312 1.00 0.00 C
|
| 579 |
+
ATOM 578 C VAL A 72 -8.156 26.378 17.204 1.00 0.00 C
|
| 580 |
+
ATOM 579 CB VAL A 72 -5.783 26.991 17.789 1.00 0.00 C
|
| 581 |
+
ATOM 580 O VAL A 72 -8.191 25.463 16.379 1.00 0.00 O
|
| 582 |
+
ATOM 581 CG1 VAL A 72 -5.280 26.220 16.571 1.00 0.00 C
|
| 583 |
+
ATOM 582 CG2 VAL A 72 -5.972 28.468 17.450 1.00 0.00 C
|
| 584 |
+
ATOM 583 N ASN A 73 -8.984 27.337 17.228 1.00 0.00 N
|
| 585 |
+
ATOM 584 CA ASN A 73 -9.992 27.494 16.185 1.00 0.00 C
|
| 586 |
+
ATOM 585 C ASN A 73 -9.520 28.444 15.088 1.00 0.00 C
|
| 587 |
+
ATOM 586 CB ASN A 73 -11.312 27.988 16.783 1.00 0.00 C
|
| 588 |
+
ATOM 587 O ASN A 73 -9.382 29.646 15.318 1.00 0.00 O
|
| 589 |
+
ATOM 588 CG ASN A 73 -11.975 26.952 17.669 1.00 0.00 C
|
| 590 |
+
ATOM 589 ND2 ASN A 73 -12.613 27.408 18.740 1.00 0.00 N
|
| 591 |
+
ATOM 590 OD1 ASN A 73 -11.914 25.750 17.393 1.00 0.00 O
|
| 592 |
+
ATOM 591 N TYR A 74 -9.246 27.940 13.945 1.00 0.00 N
|
| 593 |
+
ATOM 592 CA TYR A 74 -8.850 28.645 12.731 1.00 0.00 C
|
| 594 |
+
ATOM 593 C TYR A 74 -9.120 27.797 11.494 1.00 0.00 C
|
| 595 |
+
ATOM 594 CB TYR A 74 -7.368 29.027 12.790 1.00 0.00 C
|
| 596 |
+
ATOM 595 O TYR A 74 -8.537 26.723 11.332 1.00 0.00 O
|
| 597 |
+
ATOM 596 CG TYR A 74 -6.878 29.749 11.557 1.00 0.00 C
|
| 598 |
+
ATOM 597 CD1 TYR A 74 -7.262 31.062 11.296 1.00 0.00 C
|
| 599 |
+
ATOM 598 CD2 TYR A 74 -6.032 29.118 10.651 1.00 0.00 C
|
| 600 |
+
ATOM 599 CE1 TYR A 74 -6.814 31.730 10.161 1.00 0.00 C
|
| 601 |
+
ATOM 600 CE2 TYR A 74 -5.578 29.776 9.513 1.00 0.00 C
|
| 602 |
+
ATOM 601 OH TYR A 74 -5.528 31.736 8.152 1.00 0.00 O
|
| 603 |
+
ATOM 602 CZ TYR A 74 -5.973 31.080 9.278 1.00 0.00 C
|
| 604 |
+
ATOM 603 N ALA A 75 -10.095 28.328 10.624 1.00 0.00 N
|
| 605 |
+
ATOM 604 CA ALA A 75 -10.500 27.567 9.445 1.00 0.00 C
|
| 606 |
+
ATOM 605 C ALA A 75 -10.821 26.120 9.809 1.00 0.00 C
|
| 607 |
+
ATOM 606 CB ALA A 75 -9.408 27.615 8.380 1.00 0.00 C
|
| 608 |
+
ATOM 607 O ALA A 75 -10.393 25.191 9.121 1.00 0.00 O
|
| 609 |
+
ATOM 608 N GLY A 76 -11.711 25.937 10.868 1.00 0.00 N
|
| 610 |
+
ATOM 609 CA GLY A 76 -11.958 24.620 11.433 1.00 0.00 C
|
| 611 |
+
ATOM 610 C GLY A 76 -11.318 24.426 12.795 1.00 0.00 C
|
| 612 |
+
ATOM 611 O GLY A 76 -10.812 25.379 13.390 1.00 0.00 O
|
| 613 |
+
ATOM 612 N ASN A 77 -11.404 23.226 13.214 1.00 0.00 N
|
| 614 |
+
ATOM 613 CA ASN A 77 -10.793 22.864 14.487 1.00 0.00 C
|
| 615 |
+
ATOM 614 C ASN A 77 -9.387 22.303 14.296 1.00 0.00 C
|
| 616 |
+
ATOM 615 CB ASN A 77 -11.669 21.855 15.235 1.00 0.00 C
|
| 617 |
+
ATOM 616 O ASN A 77 -9.193 21.342 13.549 1.00 0.00 O
|
| 618 |
+
ATOM 617 CG ASN A 77 -13.033 22.415 15.586 1.00 0.00 C
|
| 619 |
+
ATOM 618 ND2 ASN A 77 -14.084 21.756 15.113 1.00 0.00 N
|
| 620 |
+
ATOM 619 OD1 ASN A 77 -13.142 23.432 16.278 1.00 0.00 O
|
| 621 |
+
ATOM 620 N ASN A 78 -8.463 22.946 14.981 1.00 0.00 N
|
| 622 |
+
ATOM 621 CA ASN A 78 -7.070 22.519 14.894 1.00 0.00 C
|
| 623 |
+
ATOM 622 C ASN A 78 -6.581 21.933 16.215 1.00 0.00 C
|
| 624 |
+
ATOM 623 CB ASN A 78 -6.176 23.684 14.467 1.00 0.00 C
|
| 625 |
+
ATOM 624 O ASN A 78 -6.903 22.450 17.287 1.00 0.00 O
|
| 626 |
+
ATOM 625 CG ASN A 78 -6.521 24.209 13.086 1.00 0.00 C
|
| 627 |
+
ATOM 626 ND2 ASN A 78 -7.443 25.163 13.028 1.00 0.00 N
|
| 628 |
+
ATOM 627 OD1 ASN A 78 -5.964 23.760 12.082 1.00 0.00 O
|
| 629 |
+
ATOM 628 N LYS A 79 -5.906 20.882 16.152 1.00 0.00 N
|
| 630 |
+
ATOM 629 CA LYS A 79 -5.128 20.308 17.247 1.00 0.00 C
|
| 631 |
+
ATOM 630 C LYS A 79 -3.658 20.168 16.862 1.00 0.00 C
|
| 632 |
+
ATOM 631 CB LYS A 79 -5.696 18.946 17.652 1.00 0.00 C
|
| 633 |
+
ATOM 632 O LYS A 79 -3.329 19.505 15.876 1.00 0.00 O
|
| 634 |
+
ATOM 633 CG LYS A 79 -7.082 19.014 18.275 1.00 0.00 C
|
| 635 |
+
ATOM 634 CD LYS A 79 -7.556 17.642 18.735 1.00 0.00 C
|
| 636 |
+
ATOM 635 CE LYS A 79 -8.991 17.685 19.242 1.00 0.00 C
|
| 637 |
+
ATOM 636 NZ LYS A 79 -9.208 16.738 20.375 1.00 0.00 N
|
| 638 |
+
ATOM 637 N PHE A 80 -2.794 20.849 17.662 1.00 0.00 N
|
| 639 |
+
ATOM 638 CA PHE A 80 -1.395 20.738 17.265 1.00 0.00 C
|
| 640 |
+
ATOM 639 C PHE A 80 -0.514 20.419 18.467 1.00 0.00 C
|
| 641 |
+
ATOM 640 CB PHE A 80 -0.921 22.032 16.595 1.00 0.00 C
|
| 642 |
+
ATOM 641 O PHE A 80 -0.929 20.600 19.613 1.00 0.00 O
|
| 643 |
+
ATOM 642 CG PHE A 80 -0.803 23.197 17.541 1.00 0.00 C
|
| 644 |
+
ATOM 643 CD1 PHE A 80 -1.857 24.087 17.703 1.00 0.00 C
|
| 645 |
+
ATOM 644 CD2 PHE A 80 0.364 23.401 18.267 1.00 0.00 C
|
| 646 |
+
ATOM 645 CE1 PHE A 80 -1.751 25.166 18.578 1.00 0.00 C
|
| 647 |
+
ATOM 646 CE2 PHE A 80 0.477 24.477 19.142 1.00 0.00 C
|
| 648 |
+
ATOM 647 CZ PHE A 80 -0.581 25.359 19.296 1.00 0.00 C
|
| 649 |
+
ATOM 648 N VAL A 81 0.679 19.936 18.193 1.00 0.00 N
|
| 650 |
+
ATOM 649 CA VAL A 81 1.737 19.671 19.163 1.00 0.00 C
|
| 651 |
+
ATOM 650 C VAL A 81 3.060 20.236 18.651 1.00 0.00 C
|
| 652 |
+
ATOM 651 CB VAL A 81 1.877 18.161 19.451 1.00 0.00 C
|
| 653 |
+
ATOM 652 O VAL A 81 3.259 20.369 17.441 1.00 0.00 O
|
| 654 |
+
ATOM 653 CG1 VAL A 81 0.578 17.597 20.024 1.00 0.00 C
|
| 655 |
+
ATOM 654 CG2 VAL A 81 2.274 17.410 18.181 1.00 0.00 C
|
| 656 |
+
ATOM 655 N VAL A 82 3.861 20.608 19.599 1.00 0.00 N
|
| 657 |
+
ATOM 656 CA VAL A 82 5.251 20.883 19.249 1.00 0.00 C
|
| 658 |
+
ATOM 657 C VAL A 82 6.023 19.570 19.128 1.00 0.00 C
|
| 659 |
+
ATOM 658 CB VAL A 82 5.927 21.805 20.286 1.00 0.00 C
|
| 660 |
+
ATOM 659 O VAL A 82 6.303 18.913 20.133 1.00 0.00 O
|
| 661 |
+
ATOM 660 CG1 VAL A 82 7.376 22.087 19.895 1.00 0.00 C
|
| 662 |
+
ATOM 661 CG2 VAL A 82 5.145 23.109 20.431 1.00 0.00 C
|
| 663 |
+
ATOM 662 N SER A 83 6.382 19.171 17.931 1.00 0.00 N
|
| 664 |
+
ATOM 663 CA SER A 83 6.969 17.862 17.669 1.00 0.00 C
|
| 665 |
+
ATOM 664 C SER A 83 8.482 17.887 17.852 1.00 0.00 C
|
| 666 |
+
ATOM 665 CB SER A 83 6.627 17.395 16.253 1.00 0.00 C
|
| 667 |
+
ATOM 666 O SER A 83 9.105 16.844 18.065 1.00 0.00 O
|
| 668 |
+
ATOM 667 OG SER A 83 5.238 17.140 16.130 1.00 0.00 O
|
| 669 |
+
ATOM 668 N TYR A 84 9.053 18.983 17.734 1.00 0.00 N
|
| 670 |
+
ATOM 669 CA TYR A 84 10.494 19.175 17.847 1.00 0.00 C
|
| 671 |
+
ATOM 670 C TYR A 84 10.828 20.630 18.150 1.00 0.00 C
|
| 672 |
+
ATOM 671 CB TYR A 84 11.198 18.734 16.560 1.00 0.00 C
|
| 673 |
+
ATOM 672 O TYR A 84 10.170 21.543 17.645 1.00 0.00 O
|
| 674 |
+
ATOM 673 CG TYR A 84 12.671 19.062 16.531 1.00 0.00 C
|
| 675 |
+
ATOM 674 CD1 TYR A 84 13.137 20.212 15.897 1.00 0.00 C
|
| 676 |
+
ATOM 675 CD2 TYR A 84 13.600 18.222 17.136 1.00 0.00 C
|
| 677 |
+
ATOM 676 CE1 TYR A 84 14.494 20.516 15.866 1.00 0.00 C
|
| 678 |
+
ATOM 677 CE2 TYR A 84 14.960 18.517 17.111 1.00 0.00 C
|
| 679 |
+
ATOM 678 OH TYR A 84 16.740 19.961 16.448 1.00 0.00 O
|
| 680 |
+
ATOM 679 CZ TYR A 84 15.396 19.665 16.475 1.00 0.00 C
|
| 681 |
+
ATOM 680 N ALA A 85 11.768 20.793 18.962 1.00 0.00 N
|
| 682 |
+
ATOM 681 CA ALA A 85 12.224 22.145 19.277 1.00 0.00 C
|
| 683 |
+
ATOM 682 C ALA A 85 13.736 22.181 19.474 1.00 0.00 C
|
| 684 |
+
ATOM 683 CB ALA A 85 11.516 22.667 20.526 1.00 0.00 C
|
| 685 |
+
ATOM 684 O ALA A 85 14.313 21.272 20.077 1.00 0.00 O
|
| 686 |
+
ATOM 685 N SER A 86 14.338 23.127 18.929 1.00 0.00 N
|
| 687 |
+
ATOM 686 CA SER A 86 15.735 23.476 19.173 1.00 0.00 C
|
| 688 |
+
ATOM 687 C SER A 86 15.889 24.964 19.473 1.00 0.00 C
|
| 689 |
+
ATOM 688 CB SER A 86 16.599 23.099 17.969 1.00 0.00 C
|
| 690 |
+
ATOM 689 O SER A 86 14.899 25.696 19.532 1.00 0.00 O
|
| 691 |
+
ATOM 690 OG SER A 86 16.420 24.024 16.911 1.00 0.00 O
|
| 692 |
+
ATOM 691 N GLU A 87 17.097 25.415 19.593 1.00 0.00 N
|
| 693 |
+
ATOM 692 CA GLU A 87 17.346 26.823 19.886 1.00 0.00 C
|
| 694 |
+
ATOM 693 C GLU A 87 16.922 27.712 18.721 1.00 0.00 C
|
| 695 |
+
ATOM 694 CB GLU A 87 18.825 27.051 20.211 1.00 0.00 C
|
| 696 |
+
ATOM 695 O GLU A 87 16.535 28.866 18.923 1.00 0.00 O
|
| 697 |
+
ATOM 696 CG GLU A 87 19.254 26.481 21.554 1.00 0.00 C
|
| 698 |
+
ATOM 697 CD GLU A 87 20.713 26.757 21.885 1.00 0.00 C
|
| 699 |
+
ATOM 698 OE1 GLU A 87 21.387 27.467 21.106 1.00 0.00 O
|
| 700 |
+
ATOM 699 OE2 GLU A 87 21.183 26.259 22.931 1.00 0.00 O
|
| 701 |
+
ATOM 700 N THR A 88 16.878 27.161 17.534 1.00 0.00 N
|
| 702 |
+
ATOM 701 CA THR A 88 16.697 28.046 16.389 1.00 0.00 C
|
| 703 |
+
ATOM 702 C THR A 88 15.473 27.636 15.575 1.00 0.00 C
|
| 704 |
+
ATOM 703 CB THR A 88 17.942 28.050 15.483 1.00 0.00 C
|
| 705 |
+
ATOM 704 O THR A 88 15.088 28.329 14.631 1.00 0.00 O
|
| 706 |
+
ATOM 705 CG2 THR A 88 19.152 28.620 16.214 1.00 0.00 C
|
| 707 |
+
ATOM 706 OG1 THR A 88 18.233 26.707 15.076 1.00 0.00 O
|
| 708 |
+
ATOM 707 N ALA A 89 14.784 26.450 15.946 1.00 0.00 N
|
| 709 |
+
ATOM 708 CA ALA A 89 13.713 25.946 15.090 1.00 0.00 C
|
| 710 |
+
ATOM 709 C ALA A 89 12.626 25.262 15.915 1.00 0.00 C
|
| 711 |
+
ATOM 710 CB ALA A 89 14.274 24.979 14.049 1.00 0.00 C
|
| 712 |
+
ATOM 711 O ALA A 89 12.900 24.735 16.996 1.00 0.00 O
|
| 713 |
+
ATOM 712 N LEU A 90 11.450 25.328 15.400 1.00 0.00 N
|
| 714 |
+
ATOM 713 CA LEU A 90 10.294 24.614 15.932 1.00 0.00 C
|
| 715 |
+
ATOM 714 C LEU A 90 9.578 23.840 14.829 1.00 0.00 C
|
| 716 |
+
ATOM 715 CB LEU A 90 9.323 25.588 16.601 1.00 0.00 C
|
| 717 |
+
ATOM 716 O LEU A 90 9.379 24.361 13.729 1.00 0.00 O
|
| 718 |
+
ATOM 717 CG LEU A 90 9.822 26.278 17.872 1.00 0.00 C
|
| 719 |
+
ATOM 718 CD1 LEU A 90 8.769 27.249 18.397 1.00 0.00 C
|
| 720 |
+
ATOM 719 CD2 LEU A 90 10.181 25.245 18.935 1.00 0.00 C
|
| 721 |
+
ATOM 720 N ILE A 91 9.287 22.609 15.114 1.00 0.00 N
|
| 722 |
+
ATOM 721 CA ILE A 91 8.414 21.842 14.232 1.00 0.00 C
|
| 723 |
+
ATOM 722 C ILE A 91 7.069 21.603 14.917 1.00 0.00 C
|
| 724 |
+
ATOM 723 CB ILE A 91 9.056 20.496 13.830 1.00 0.00 C
|
| 725 |
+
ATOM 724 O ILE A 91 7.019 21.085 16.035 1.00 0.00 O
|
| 726 |
+
ATOM 725 CG1 ILE A 91 10.369 20.737 13.075 1.00 0.00 C
|
| 727 |
+
ATOM 726 CG2 ILE A 91 8.086 19.664 12.989 1.00 0.00 C
|
| 728 |
+
ATOM 727 CD1 ILE A 91 11.163 19.468 12.793 1.00 0.00 C
|
| 729 |
+
ATOM 728 N ILE A 92 6.031 22.016 14.247 1.00 0.00 N
|
| 730 |
+
ATOM 729 CA ILE A 92 4.667 21.883 14.747 1.00 0.00 C
|
| 731 |
+
ATOM 730 C ILE A 92 3.887 20.910 13.864 1.00 0.00 C
|
| 732 |
+
ATOM 731 CB ILE A 92 3.948 23.251 14.801 1.00 0.00 C
|
| 733 |
+
ATOM 732 O ILE A 92 3.879 21.044 12.638 1.00 0.00 O
|
| 734 |
+
ATOM 733 CG1 ILE A 92 4.690 24.207 15.743 1.00 0.00 C
|
| 735 |
+
ATOM 734 CG2 ILE A 92 2.490 23.079 15.233 1.00 0.00 C
|
| 736 |
+
ATOM 735 CD1 ILE A 92 4.052 25.584 15.857 1.00 0.00 C
|
| 737 |
+
ATOM 736 N SER A 93 3.314 19.911 14.462 1.00 0.00 N
|
| 738 |
+
ATOM 737 CA SER A 93 2.384 19.018 13.780 1.00 0.00 C
|
| 739 |
+
ATOM 738 C SER A 93 0.937 19.378 14.100 1.00 0.00 C
|
| 740 |
+
ATOM 739 CB SER A 93 2.654 17.564 14.169 1.00 0.00 C
|
| 741 |
+
ATOM 740 O SER A 93 0.587 19.588 15.264 1.00 0.00 O
|
| 742 |
+
ATOM 741 OG SER A 93 3.950 17.165 13.755 1.00 0.00 O
|
| 743 |
+
ATOM 742 N ASN A 94 0.166 19.421 13.102 1.00 0.00 N
|
| 744 |
+
ATOM 743 CA ASN A 94 -1.198 19.919 13.237 1.00 0.00 C
|
| 745 |
+
ATOM 744 C ASN A 94 -2.194 19.031 12.495 1.00 0.00 C
|
| 746 |
+
ATOM 745 CB ASN A 94 -1.296 21.361 12.735 1.00 0.00 C
|
| 747 |
+
ATOM 746 O ASN A 94 -1.919 18.577 11.383 1.00 0.00 O
|
| 748 |
+
ATOM 747 CG ASN A 94 -2.681 21.951 12.920 1.00 0.00 C
|
| 749 |
+
ATOM 748 ND2 ASN A 94 -3.327 22.306 11.815 1.00 0.00 N
|
| 750 |
+
ATOM 749 OD1 ASN A 94 -3.165 22.088 14.046 1.00 0.00 O
|
| 751 |
+
ATOM 750 N ILE A 95 -3.291 18.799 13.098 1.00 0.00 N
|
| 752 |
+
ATOM 751 CA ILE A 95 -4.448 18.198 12.442 1.00 0.00 C
|
| 753 |
+
ATOM 752 C ILE A 95 -5.601 19.199 12.413 1.00 0.00 C
|
| 754 |
+
ATOM 753 CB ILE A 95 -4.885 16.896 13.150 1.00 0.00 C
|
| 755 |
+
ATOM 754 O ILE A 95 -5.971 19.760 13.447 1.00 0.00 O
|
| 756 |
+
ATOM 755 CG1 ILE A 95 -3.750 15.867 13.125 1.00 0.00 C
|
| 757 |
+
ATOM 756 CG2 ILE A 95 -6.152 16.329 12.502 1.00 0.00 C
|
| 758 |
+
ATOM 757 CD1 ILE A 95 -4.027 14.619 13.950 1.00 0.00 C
|
| 759 |
+
ATOM 758 N ASN A 96 -6.106 19.391 11.235 1.00 0.00 N
|
| 760 |
+
ATOM 759 CA ASN A 96 -7.262 20.259 11.036 1.00 0.00 C
|
| 761 |
+
ATOM 760 C ASN A 96 -8.483 19.468 10.575 1.00 0.00 C
|
| 762 |
+
ATOM 761 CB ASN A 96 -6.935 21.365 10.031 1.00 0.00 C
|
| 763 |
+
ATOM 762 O ASN A 96 -8.382 18.628 9.680 1.00 0.00 O
|
| 764 |
+
ATOM 763 CG ASN A 96 -8.152 22.186 9.650 1.00 0.00 C
|
| 765 |
+
ATOM 764 ND2 ASN A 96 -8.516 23.136 10.501 1.00 0.00 N
|
| 766 |
+
ATOM 765 OD1 ASN A 96 -8.759 21.965 8.599 1.00 0.00 O
|
| 767 |
+
ATOM 766 N VAL A 97 -9.616 19.780 11.212 1.00 0.00 N
|
| 768 |
+
ATOM 767 CA VAL A 97 -10.918 19.339 10.724 1.00 0.00 C
|
| 769 |
+
ATOM 768 C VAL A 97 -11.779 20.553 10.379 1.00 0.00 C
|
| 770 |
+
ATOM 769 CB VAL A 97 -11.642 18.450 11.759 1.00 0.00 C
|
| 771 |
+
ATOM 770 O VAL A 97 -12.106 21.358 11.254 1.00 0.00 O
|
| 772 |
+
ATOM 771 CG1 VAL A 97 -12.981 17.961 11.209 1.00 0.00 C
|
| 773 |
+
ATOM 772 CG2 VAL A 97 -10.759 17.268 12.156 1.00 0.00 C
|
| 774 |
+
ATOM 773 N ASP A 98 -12.065 20.690 9.138 1.00 0.00 N
|
| 775 |
+
ATOM 774 CA ASP A 98 -12.765 21.904 8.728 1.00 0.00 C
|
| 776 |
+
ATOM 775 C ASP A 98 -14.270 21.769 8.942 1.00 0.00 C
|
| 777 |
+
ATOM 776 CB ASP A 98 -12.468 22.224 7.262 1.00 0.00 C
|
| 778 |
+
ATOM 777 O ASP A 98 -14.736 20.777 9.507 1.00 0.00 O
|
| 779 |
+
ATOM 778 CG ASP A 98 -12.989 21.165 6.306 1.00 0.00 C
|
| 780 |
+
ATOM 779 OD1 ASP A 98 -13.886 20.385 6.692 1.00 0.00 O
|
| 781 |
+
ATOM 780 OD2 ASP A 98 -12.497 21.110 5.158 1.00 0.00 O
|
| 782 |
+
ATOM 781 N GLU A 99 -15.073 22.726 8.478 1.00 0.00 N
|
| 783 |
+
ATOM 782 CA GLU A 99 -16.505 22.787 8.755 1.00 0.00 C
|
| 784 |
+
ATOM 783 C GLU A 99 -17.252 21.659 8.050 1.00 0.00 C
|
| 785 |
+
ATOM 784 CB GLU A 99 -17.077 24.143 8.333 1.00 0.00 C
|
| 786 |
+
ATOM 785 O GLU A 99 -18.316 21.233 8.505 1.00 0.00 O
|
| 787 |
+
ATOM 786 CG GLU A 99 -16.592 25.308 9.183 1.00 0.00 C
|
| 788 |
+
ATOM 787 CD GLU A 99 -17.201 26.641 8.778 1.00 0.00 C
|
| 789 |
+
ATOM 788 OE1 GLU A 99 -17.982 26.679 7.800 1.00 0.00 O
|
| 790 |
+
ATOM 789 OE2 GLU A 99 -16.892 27.655 9.443 1.00 0.00 O
|
| 791 |
+
ATOM 790 N GLU A 100 -16.645 21.165 7.048 1.00 0.00 N
|
| 792 |
+
ATOM 791 CA GLU A 100 -17.263 20.082 6.288 1.00 0.00 C
|
| 793 |
+
ATOM 792 C GLU A 100 -16.823 18.718 6.813 1.00 0.00 C
|
| 794 |
+
ATOM 793 CB GLU A 100 -16.923 20.206 4.801 1.00 0.00 C
|
| 795 |
+
ATOM 794 O GLU A 100 -17.243 17.682 6.294 1.00 0.00 O
|
| 796 |
+
ATOM 795 CG GLU A 100 -17.563 21.410 4.122 1.00 0.00 C
|
| 797 |
+
ATOM 796 CD GLU A 100 -16.793 22.702 4.342 1.00 0.00 C
|
| 798 |
+
ATOM 797 OE1 GLU A 100 -15.606 22.641 4.738 1.00 0.00 O
|
| 799 |
+
ATOM 798 OE2 GLU A 100 -17.380 23.784 4.117 1.00 0.00 O
|
| 800 |
+
ATOM 799 N GLY A 101 -15.923 18.734 7.793 1.00 0.00 N
|
| 801 |
+
ATOM 800 CA GLY A 101 -15.483 17.490 8.405 1.00 0.00 C
|
| 802 |
+
ATOM 801 C GLY A 101 -14.254 16.900 7.739 1.00 0.00 C
|
| 803 |
+
ATOM 802 O GLY A 101 -13.845 15.782 8.057 1.00 0.00 O
|
| 804 |
+
ATOM 803 N ASP A 102 -13.720 17.598 6.702 1.00 0.00 N
|
| 805 |
+
ATOM 804 CA ASP A 102 -12.521 17.123 6.020 1.00 0.00 C
|
| 806 |
+
ATOM 805 C ASP A 102 -11.283 17.307 6.896 1.00 0.00 C
|
| 807 |
+
ATOM 806 CB ASP A 102 -12.335 17.851 4.688 1.00 0.00 C
|
| 808 |
+
ATOM 807 O ASP A 102 -11.072 18.381 7.464 1.00 0.00 O
|
| 809 |
+
ATOM 808 CG ASP A 102 -13.442 17.552 3.691 1.00 0.00 C
|
| 810 |
+
ATOM 809 OD1 ASP A 102 -14.026 16.449 3.740 1.00 0.00 O
|
| 811 |
+
ATOM 810 OD2 ASP A 102 -13.731 18.430 2.849 1.00 0.00 O
|
| 812 |
+
ATOM 811 N LYS A 103 -10.560 16.256 6.963 1.00 0.00 N
|
| 813 |
+
ATOM 812 CA LYS A 103 -9.356 16.240 7.789 1.00 0.00 C
|
| 814 |
+
ATOM 813 C LYS A 103 -8.113 16.533 6.954 1.00 0.00 C
|
| 815 |
+
ATOM 814 CB LYS A 103 -9.206 14.891 8.495 1.00 0.00 C
|
| 816 |
+
ATOM 815 O LYS A 103 -7.956 15.998 5.855 1.00 0.00 O
|
| 817 |
+
ATOM 816 CG LYS A 103 -8.030 14.823 9.457 1.00 0.00 C
|
| 818 |
+
ATOM 817 CD LYS A 103 -7.964 13.476 10.164 1.00 0.00 C
|
| 819 |
+
ATOM 818 CE LYS A 103 -6.677 13.326 10.965 1.00 0.00 C
|
| 820 |
+
ATOM 819 NZ LYS A 103 -6.628 12.025 11.697 1.00 0.00 N
|
| 821 |
+
ATOM 820 N THR A 104 -7.279 17.375 7.519 1.00 0.00 N
|
| 822 |
+
ATOM 821 CA THR A 104 -5.991 17.703 6.917 1.00 0.00 C
|
| 823 |
+
ATOM 822 C THR A 104 -4.870 17.598 7.948 1.00 0.00 C
|
| 824 |
+
ATOM 823 CB THR A 104 -6.002 19.116 6.309 1.00 0.00 C
|
| 825 |
+
ATOM 824 O THR A 104 -4.999 18.102 9.066 1.00 0.00 O
|
| 826 |
+
ATOM 825 CG2 THR A 104 -4.683 19.426 5.609 1.00 0.00 C
|
| 827 |
+
ATOM 826 OG1 THR A 104 -7.068 19.212 5.357 1.00 0.00 O
|
| 828 |
+
ATOM 827 N ILE A 105 -3.856 16.917 7.611 1.00 0.00 N
|
| 829 |
+
ATOM 828 CA ILE A 105 -2.665 16.805 8.445 1.00 0.00 C
|
| 830 |
+
ATOM 829 C ILE A 105 -1.568 17.720 7.904 1.00 0.00 C
|
| 831 |
+
ATOM 830 CB ILE A 105 -2.160 15.347 8.517 1.00 0.00 C
|
| 832 |
+
ATOM 831 O ILE A 105 -1.291 17.724 6.702 1.00 0.00 O
|
| 833 |
+
ATOM 832 CG1 ILE A 105 -3.270 14.422 9.028 1.00 0.00 C
|
| 834 |
+
ATOM 833 CG2 ILE A 105 -0.914 15.250 9.404 1.00 0.00 C
|
| 835 |
+
ATOM 834 CD1 ILE A 105 -2.931 12.940 8.938 1.00 0.00 C
|
| 836 |
+
ATOM 835 N MET A 106 -0.917 18.435 8.819 1.00 0.00 N
|
| 837 |
+
ATOM 836 CA MET A 106 0.105 19.392 8.405 1.00 0.00 C
|
| 838 |
+
ATOM 837 C MET A 106 1.299 19.358 9.354 1.00 0.00 C
|
| 839 |
+
ATOM 838 CB MET A 106 -0.475 20.805 8.344 1.00 0.00 C
|
| 840 |
+
ATOM 839 O MET A 106 1.160 18.986 10.520 1.00 0.00 O
|
| 841 |
+
ATOM 840 CG MET A 106 -1.539 20.986 7.273 1.00 0.00 C
|
| 842 |
+
ATOM 841 SD MET A 106 -2.378 22.614 7.382 1.00 0.00 S
|
| 843 |
+
ATOM 842 CE MET A 106 -3.425 22.337 8.837 1.00 0.00 C
|
| 844 |
+
ATOM 843 N THR A 107 2.423 19.682 8.838 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA THR A 107 3.650 19.905 9.593 1.00 0.00 C
|
| 846 |
+
ATOM 845 C THR A 107 4.322 21.206 9.162 1.00 0.00 C
|
| 847 |
+
ATOM 846 CB THR A 107 4.634 18.733 9.417 1.00 0.00 C
|
| 848 |
+
ATOM 847 O THR A 107 4.483 21.462 7.967 1.00 0.00 O
|
| 849 |
+
ATOM 848 CG2 THR A 107 5.871 18.919 10.289 1.00 0.00 C
|
| 850 |
+
ATOM 849 OG1 THR A 107 3.983 17.511 9.785 1.00 0.00 O
|
| 851 |
+
ATOM 850 N GLY A 108 4.614 22.043 10.131 1.00 0.00 N
|
| 852 |
+
ATOM 851 CA GLY A 108 5.289 23.297 9.844 1.00 0.00 C
|
| 853 |
+
ATOM 852 C GLY A 108 6.664 23.393 10.479 1.00 0.00 C
|
| 854 |
+
ATOM 853 O GLY A 108 6.871 22.919 11.597 1.00 0.00 O
|
| 855 |
+
ATOM 854 N LEU A 109 7.606 23.956 9.782 1.00 0.00 N
|
| 856 |
+
ATOM 855 CA LEU A 109 8.924 24.318 10.290 1.00 0.00 C
|
| 857 |
+
ATOM 856 C LEU A 109 9.033 25.825 10.498 1.00 0.00 C
|
| 858 |
+
ATOM 857 CB LEU A 109 10.018 23.844 9.329 1.00 0.00 C
|
| 859 |
+
ATOM 858 O LEU A 109 8.896 26.598 9.547 1.00 0.00 O
|
| 860 |
+
ATOM 859 CG LEU A 109 11.456 24.200 9.709 1.00 0.00 C
|
| 861 |
+
ATOM 860 CD1 LEU A 109 11.825 23.563 11.044 1.00 0.00 C
|
| 862 |
+
ATOM 861 CD2 LEU A 109 12.423 23.760 8.615 1.00 0.00 C
|
| 863 |
+
ATOM 862 N LEU A 110 9.242 26.225 11.759 1.00 0.00 N
|
| 864 |
+
ATOM 863 CA LEU A 110 9.431 27.624 12.126 1.00 0.00 C
|
| 865 |
+
ATOM 864 C LEU A 110 10.879 27.890 12.525 1.00 0.00 C
|
| 866 |
+
ATOM 865 CB LEU A 110 8.494 28.008 13.275 1.00 0.00 C
|
| 867 |
+
ATOM 866 O LEU A 110 11.497 27.076 13.214 1.00 0.00 O
|
| 868 |
+
ATOM 867 CG LEU A 110 7.017 27.656 13.092 1.00 0.00 C
|
| 869 |
+
ATOM 868 CD1 LEU A 110 6.225 28.027 14.341 1.00 0.00 C
|
| 870 |
+
ATOM 869 CD2 LEU A 110 6.448 28.356 11.864 1.00 0.00 C
|
| 871 |
+
ATOM 870 N GLY A 111 11.340 28.968 12.099 1.00 0.00 N
|
| 872 |
+
ATOM 871 CA GLY A 111 12.672 29.406 12.483 1.00 0.00 C
|
| 873 |
+
ATOM 872 C GLY A 111 12.678 30.740 13.205 1.00 0.00 C
|
| 874 |
+
ATOM 873 O GLY A 111 11.713 31.502 13.119 1.00 0.00 O
|
| 875 |
+
ATOM 874 N LYS A 112 13.821 31.015 13.930 1.00 0.00 N
|
| 876 |
+
ATOM 875 CA LYS A 112 14.009 32.329 14.539 1.00 0.00 C
|
| 877 |
+
ATOM 876 C LYS A 112 14.384 33.372 13.491 1.00 0.00 C
|
| 878 |
+
ATOM 877 CB LYS A 112 15.085 32.267 15.625 1.00 0.00 C
|
| 879 |
+
ATOM 878 O LYS A 112 14.247 34.574 13.726 1.00 0.00 O
|
| 880 |
+
ATOM 879 CG LYS A 112 14.659 31.514 16.875 1.00 0.00 C
|
| 881 |
+
ATOM 880 CD LYS A 112 13.641 32.304 17.686 1.00 0.00 C
|
| 882 |
+
ATOM 881 CE LYS A 112 13.416 31.686 19.059 1.00 0.00 C
|
| 883 |
+
ATOM 882 NZ LYS A 112 12.415 32.455 19.857 1.00 0.00 N
|
| 884 |
+
ATOM 883 N GLY A 113 14.779 32.950 12.405 1.00 0.00 N
|
| 885 |
+
ATOM 884 CA GLY A 113 15.162 33.720 11.232 1.00 0.00 C
|
| 886 |
+
ATOM 885 C GLY A 113 14.987 32.956 9.933 1.00 0.00 C
|
| 887 |
+
ATOM 886 O GLY A 113 14.394 31.875 9.919 1.00 0.00 O
|
| 888 |
+
ATOM 887 N THR A 114 15.565 33.545 8.882 1.00 0.00 N
|
| 889 |
+
ATOM 888 CA THR A 114 15.358 32.960 7.562 1.00 0.00 C
|
| 890 |
+
ATOM 889 C THR A 114 16.367 31.845 7.299 1.00 0.00 C
|
| 891 |
+
ATOM 890 CB THR A 114 15.467 34.026 6.455 1.00 0.00 C
|
| 892 |
+
ATOM 891 O THR A 114 16.248 31.111 6.317 1.00 0.00 O
|
| 893 |
+
ATOM 892 CG2 THR A 114 14.383 35.087 6.605 1.00 0.00 C
|
| 894 |
+
ATOM 893 OG1 THR A 114 16.751 34.656 6.532 1.00 0.00 O
|
| 895 |
+
ATOM 894 N ASP A 115 17.366 31.743 8.186 1.00 0.00 N
|
| 896 |
+
ATOM 895 CA ASP A 115 18.389 30.715 8.021 1.00 0.00 C
|
| 897 |
+
ATOM 896 C ASP A 115 18.033 29.454 8.804 1.00 0.00 C
|
| 898 |
+
ATOM 897 CB ASP A 115 19.755 31.242 8.464 1.00 0.00 C
|
| 899 |
+
ATOM 898 O ASP A 115 18.001 29.471 10.036 1.00 0.00 O
|
| 900 |
+
ATOM 899 CG ASP A 115 20.290 32.338 7.559 1.00 0.00 C
|
| 901 |
+
ATOM 900 OD1 ASP A 115 19.938 32.366 6.360 1.00 0.00 O
|
| 902 |
+
ATOM 901 OD2 ASP A 115 21.074 33.180 8.049 1.00 0.00 O
|
| 903 |
+
ATOM 902 N ILE A 116 17.673 28.423 8.068 1.00 0.00 N
|
| 904 |
+
ATOM 903 CA ILE A 116 17.338 27.141 8.677 1.00 0.00 C
|
| 905 |
+
ATOM 904 C ILE A 116 18.531 26.194 8.576 1.00 0.00 C
|
| 906 |
+
ATOM 905 CB ILE A 116 16.093 26.508 8.014 1.00 0.00 C
|
| 907 |
+
ATOM 906 O ILE A 116 19.092 26.005 7.494 1.00 0.00 O
|
| 908 |
+
ATOM 907 CG1 ILE A 116 14.892 27.454 8.121 1.00 0.00 C
|
| 909 |
+
ATOM 908 CG2 ILE A 116 15.778 25.148 8.643 1.00 0.00 C
|
| 910 |
+
ATOM 909 CD1 ILE A 116 14.456 27.741 9.551 1.00 0.00 C
|
| 911 |
+
ATOM 910 N GLU A 117 18.942 25.713 9.667 1.00 0.00 N
|
| 912 |
+
ATOM 911 CA GLU A 117 20.043 24.755 9.680 1.00 0.00 C
|
| 913 |
+
ATOM 912 C GLU A 117 19.641 23.443 9.013 1.00 0.00 C
|
| 914 |
+
ATOM 913 CB GLU A 117 20.513 24.495 11.114 1.00 0.00 C
|
| 915 |
+
ATOM 914 O GLU A 117 18.486 23.022 9.105 1.00 0.00 O
|
| 916 |
+
ATOM 915 CG GLU A 117 21.041 25.733 11.822 1.00 0.00 C
|
| 917 |
+
ATOM 916 CD GLU A 117 21.621 25.437 13.196 1.00 0.00 C
|
| 918 |
+
ATOM 917 OE1 GLU A 117 21.686 24.249 13.584 1.00 0.00 O
|
| 919 |
+
ATOM 918 OE2 GLU A 117 22.012 26.402 13.890 1.00 0.00 O
|
| 920 |
+
ATOM 919 N ASP A 118 20.566 22.780 8.387 1.00 0.00 N
|
| 921 |
+
ATOM 920 CA ASP A 118 20.329 21.533 7.666 1.00 0.00 C
|
| 922 |
+
ATOM 921 C ASP A 118 19.731 20.471 8.587 1.00 0.00 C
|
| 923 |
+
ATOM 922 CB ASP A 118 21.628 21.016 7.043 1.00 0.00 C
|
| 924 |
+
ATOM 923 O ASP A 118 18.847 19.715 8.180 1.00 0.00 O
|
| 925 |
+
ATOM 924 CG ASP A 118 22.079 21.836 5.847 1.00 0.00 C
|
| 926 |
+
ATOM 925 OD1 ASP A 118 21.276 22.634 5.317 1.00 0.00 O
|
| 927 |
+
ATOM 926 OD2 ASP A 118 23.247 21.680 5.429 1.00 0.00 O
|
| 928 |
+
ATOM 927 N GLN A 119 20.199 20.375 9.711 1.00 0.00 N
|
| 929 |
+
ATOM 928 CA GLN A 119 19.712 19.367 10.647 1.00 0.00 C
|
| 930 |
+
ATOM 929 C GLN A 119 18.236 19.584 10.971 1.00 0.00 C
|
| 931 |
+
ATOM 930 CB GLN A 119 20.540 19.385 11.933 1.00 0.00 C
|
| 932 |
+
ATOM 931 O GLN A 119 17.488 18.622 11.154 1.00 0.00 O
|
| 933 |
+
ATOM 932 CG GLN A 119 20.421 20.681 12.723 1.00 0.00 C
|
| 934 |
+
ATOM 933 CD GLN A 119 21.241 20.668 14.000 1.00 0.00 C
|
| 935 |
+
ATOM 934 NE2 GLN A 119 21.093 21.710 14.810 1.00 0.00 N
|
| 936 |
+
ATOM 935 OE1 GLN A 119 21.999 19.727 14.256 1.00 0.00 O
|
| 937 |
+
ATOM 936 N ASP A 120 17.854 20.833 11.101 1.00 0.00 N
|
| 938 |
+
ATOM 937 CA ASP A 120 16.459 21.147 11.397 1.00 0.00 C
|
| 939 |
+
ATOM 938 C ASP A 120 15.560 20.824 10.206 1.00 0.00 C
|
| 940 |
+
ATOM 939 CB ASP A 120 16.310 22.620 11.784 1.00 0.00 C
|
| 941 |
+
ATOM 940 O ASP A 120 14.451 20.312 10.378 1.00 0.00 O
|
| 942 |
+
ATOM 941 CG ASP A 120 16.955 22.949 13.119 1.00 0.00 C
|
| 943 |
+
ATOM 942 OD1 ASP A 120 17.018 22.066 14.001 1.00 0.00 O
|
| 944 |
+
ATOM 943 OD2 ASP A 120 17.400 24.104 13.291 1.00 0.00 O
|
| 945 |
+
ATOM 944 N LEU A 121 16.036 21.071 9.006 1.00 0.00 N
|
| 946 |
+
ATOM 945 CA LEU A 121 15.276 20.742 7.804 1.00 0.00 C
|
| 947 |
+
ATOM 946 C LEU A 121 15.124 19.232 7.652 1.00 0.00 C
|
| 948 |
+
ATOM 947 CB LEU A 121 15.958 21.325 6.564 1.00 0.00 C
|
| 949 |
+
ATOM 948 O LEU A 121 14.044 18.744 7.314 1.00 0.00 O
|
| 950 |
+
ATOM 949 CG LEU A 121 15.258 21.078 5.226 1.00 0.00 C
|
| 951 |
+
ATOM 950 CD1 LEU A 121 13.823 21.593 5.277 1.00 0.00 C
|
| 952 |
+
ATOM 951 CD2 LEU A 121 16.028 21.741 4.089 1.00 0.00 C
|
| 953 |
+
ATOM 952 N GLU A 122 16.211 18.510 7.945 1.00 0.00 N
|
| 954 |
+
ATOM 953 CA GLU A 122 16.142 17.054 7.877 1.00 0.00 C
|
| 955 |
+
ATOM 954 C GLU A 122 15.168 16.498 8.911 1.00 0.00 C
|
| 956 |
+
ATOM 955 CB GLU A 122 17.531 16.441 8.078 1.00 0.00 C
|
| 957 |
+
ATOM 956 O GLU A 122 14.417 15.564 8.624 1.00 0.00 O
|
| 958 |
+
ATOM 957 CG GLU A 122 18.451 16.594 6.875 1.00 0.00 C
|
| 959 |
+
ATOM 958 CD GLU A 122 17.906 15.938 5.616 1.00 0.00 C
|
| 960 |
+
ATOM 959 OE1 GLU A 122 17.457 14.771 5.684 1.00 0.00 O
|
| 961 |
+
ATOM 960 OE2 GLU A 122 17.930 16.597 4.552 1.00 0.00 O
|
| 962 |
+
ATOM 961 N LYS A 123 15.163 17.068 10.085 1.00 0.00 N
|
| 963 |
+
ATOM 962 CA LYS A 123 14.206 16.657 11.109 1.00 0.00 C
|
| 964 |
+
ATOM 963 C LYS A 123 12.775 16.959 10.677 1.00 0.00 C
|
| 965 |
+
ATOM 964 CB LYS A 123 14.511 17.352 12.437 1.00 0.00 C
|
| 966 |
+
ATOM 965 O LYS A 123 11.872 16.148 10.891 1.00 0.00 O
|
| 967 |
+
ATOM 966 CG LYS A 123 13.671 16.853 13.603 1.00 0.00 C
|
| 968 |
+
ATOM 967 CD LYS A 123 13.913 15.373 13.873 1.00 0.00 C
|
| 969 |
+
ATOM 968 CE LYS A 123 13.186 14.906 15.126 1.00 0.00 C
|
| 970 |
+
ATOM 969 NZ LYS A 123 13.456 13.467 15.421 1.00 0.00 N
|
| 971 |
+
ATOM 970 N PHE A 124 12.588 18.073 10.059 1.00 0.00 N
|
| 972 |
+
ATOM 971 CA PHE A 124 11.275 18.437 9.539 1.00 0.00 C
|
| 973 |
+
ATOM 972 C PHE A 124 10.800 17.419 8.508 1.00 0.00 C
|
| 974 |
+
ATOM 973 CB PHE A 124 11.311 19.837 8.918 1.00 0.00 C
|
| 975 |
+
ATOM 974 O PHE A 124 9.653 16.970 8.554 1.00 0.00 O
|
| 976 |
+
ATOM 975 CG PHE A 124 10.081 20.178 8.121 1.00 0.00 C
|
| 977 |
+
ATOM 976 CD1 PHE A 124 8.876 20.450 8.759 1.00 0.00 C
|
| 978 |
+
ATOM 977 CD2 PHE A 124 10.129 20.228 6.734 1.00 0.00 C
|
| 979 |
+
ATOM 978 CE1 PHE A 124 7.736 20.766 8.024 1.00 0.00 C
|
| 980 |
+
ATOM 979 CE2 PHE A 124 8.994 20.544 5.993 1.00 0.00 C
|
| 981 |
+
ATOM 980 CZ PHE A 124 7.798 20.811 6.639 1.00 0.00 C
|
| 982 |
+
ATOM 981 N LYS A 125 11.647 17.060 7.629 1.00 0.00 N
|
| 983 |
+
ATOM 982 CA LYS A 125 11.283 16.076 6.614 1.00 0.00 C
|
| 984 |
+
ATOM 983 C LYS A 125 10.949 14.729 7.249 1.00 0.00 C
|
| 985 |
+
ATOM 984 CB LYS A 125 12.413 15.910 5.597 1.00 0.00 C
|
| 986 |
+
ATOM 985 O LYS A 125 10.030 14.038 6.805 1.00 0.00 O
|
| 987 |
+
ATOM 986 CG LYS A 125 12.615 17.118 4.694 1.00 0.00 C
|
| 988 |
+
ATOM 987 CD LYS A 125 13.755 16.896 3.709 1.00 0.00 C
|
| 989 |
+
ATOM 988 CE LYS A 125 13.915 18.075 2.760 1.00 0.00 C
|
| 990 |
+
ATOM 989 NZ LYS A 125 15.077 17.894 1.840 1.00 0.00 N
|
| 991 |
+
ATOM 990 N GLU A 126 11.707 14.359 8.247 1.00 0.00 N
|
| 992 |
+
ATOM 991 CA GLU A 126 11.441 13.120 8.973 1.00 0.00 C
|
| 993 |
+
ATOM 992 C GLU A 126 10.062 13.148 9.624 1.00 0.00 C
|
| 994 |
+
ATOM 993 CB GLU A 126 12.518 12.877 10.033 1.00 0.00 C
|
| 995 |
+
ATOM 994 O GLU A 126 9.284 12.201 9.486 1.00 0.00 O
|
| 996 |
+
ATOM 995 CG GLU A 126 12.312 11.602 10.838 1.00 0.00 C
|
| 997 |
+
ATOM 996 CD GLU A 126 13.317 11.435 11.966 1.00 0.00 C
|
| 998 |
+
ATOM 997 OE1 GLU A 126 14.271 12.241 12.053 1.00 0.00 O
|
| 999 |
+
ATOM 998 OE2 GLU A 126 13.150 10.490 12.769 1.00 0.00 O
|
| 1000 |
+
ATOM 999 N VAL A 127 9.755 14.219 10.303 1.00 0.00 N
|
| 1001 |
+
ATOM 1000 CA VAL A 127 8.469 14.351 10.979 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 C VAL A 127 7.343 14.377 9.947 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 CB VAL A 127 8.416 15.620 11.857 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 O VAL A 127 6.293 13.761 10.148 1.00 0.00 O
|
| 1005 |
+
ATOM 1004 CG1 VAL A 127 7.003 15.850 12.391 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 CG2 VAL A 127 9.414 15.515 13.008 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 N THR A 128 7.556 15.072 8.855 1.00 0.00 N
|
| 1008 |
+
ATOM 1007 CA THR A 128 6.565 15.140 7.786 1.00 0.00 C
|
| 1009 |
+
ATOM 1008 C THR A 128 6.288 13.752 7.216 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 CB THR A 128 7.024 16.080 6.657 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 O THR A 128 5.132 13.378 7.012 1.00 0.00 O
|
| 1012 |
+
ATOM 1011 CG2 THR A 128 6.006 16.115 5.523 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 OG1 THR A 128 7.187 17.404 7.180 1.00 0.00 O
|
| 1014 |
+
ATOM 1013 N ARG A 129 7.350 13.014 7.032 1.00 0.00 N
|
| 1015 |
+
ATOM 1014 CA ARG A 129 7.203 11.649 6.540 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 C ARG A 129 6.456 10.781 7.547 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 CB ARG A 129 8.572 11.035 6.236 1.00 0.00 C
|
| 1018 |
+
ATOM 1017 O ARG A 129 5.574 10.006 7.173 1.00 0.00 O
|
| 1019 |
+
ATOM 1018 CG ARG A 129 8.501 9.681 5.549 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 CD ARG A 129 9.880 9.052 5.401 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 NE ARG A 129 10.875 10.031 4.972 1.00 0.00 N
|
| 1022 |
+
ATOM 1021 NH1 ARG A 129 12.586 8.496 4.739 1.00 0.00 N
|
| 1023 |
+
ATOM 1022 NH2 ARG A 129 12.959 10.713 4.288 1.00 0.00 N
|
| 1024 |
+
ATOM 1023 CZ ARG A 129 12.138 9.744 4.667 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 N GLU A 130 6.725 10.919 8.841 1.00 0.00 N
|
| 1026 |
+
ATOM 1025 CA GLU A 130 6.077 10.144 9.894 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 C GLU A 130 4.585 10.457 9.971 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 CB GLU A 130 6.742 10.413 11.246 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 O GLU A 130 3.787 9.604 10.365 1.00 0.00 O
|
| 1030 |
+
ATOM 1029 CG GLU A 130 8.125 9.793 11.385 1.00 0.00 C
|
| 1031 |
+
ATOM 1030 CD GLU A 130 8.828 10.179 12.677 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 OE1 GLU A 130 8.303 11.038 13.420 1.00 0.00 O
|
| 1033 |
+
ATOM 1032 OE2 GLU A 130 9.914 9.618 12.946 1.00 0.00 O
|
| 1034 |
+
ATOM 1033 N ASN A 131 4.296 11.683 9.542 1.00 0.00 N
|
| 1035 |
+
ATOM 1034 CA ASN A 131 2.899 12.102 9.560 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 C ASN A 131 2.182 11.716 8.269 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 CB ASN A 131 2.792 13.609 9.796 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 O ASN A 131 1.022 12.079 8.066 1.00 0.00 O
|
| 1039 |
+
ATOM 1038 CG ASN A 131 3.061 13.995 11.238 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 ND2 ASN A 131 3.451 15.245 11.454 1.00 0.00 N
|
| 1041 |
+
ATOM 1040 OD1 ASN A 131 2.923 13.175 12.149 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N GLY A 132 2.807 11.011 7.421 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA GLY A 132 2.194 10.498 6.205 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C GLY A 132 2.099 11.537 5.103 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 O GLY A 132 1.284 11.403 4.187 1.00 0.00 O
|
| 1046 |
+
ATOM 1045 N ILE A 133 2.895 12.534 5.163 1.00 0.00 N
|
| 1047 |
+
ATOM 1046 CA ILE A 133 2.908 13.593 4.160 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 C ILE A 133 4.093 13.396 3.217 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CB ILE A 133 2.972 14.991 4.816 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 O ILE A 133 5.245 13.367 3.657 1.00 0.00 O
|
| 1051 |
+
ATOM 1050 CG1 ILE A 133 1.796 15.182 5.781 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 CG2 ILE A 133 2.987 16.088 3.748 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CD1 ILE A 133 1.976 16.339 6.755 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 N PRO A 134 3.758 13.233 1.996 1.00 0.00 N
|
| 1055 |
+
ATOM 1054 CA PRO A 134 4.864 13.056 1.052 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 C PRO A 134 5.705 14.319 0.884 1.00 0.00 C
|
| 1057 |
+
ATOM 1056 CB PRO A 134 4.156 12.693 -0.256 1.00 0.00 C
|
| 1058 |
+
ATOM 1057 O PRO A 134 5.192 15.431 1.034 1.00 0.00 O
|
| 1059 |
+
ATOM 1058 CG PRO A 134 2.778 13.255 -0.113 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 CD PRO A 134 2.422 13.279 1.347 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 N GLU A 135 7.002 14.136 0.588 1.00 0.00 N
|
| 1062 |
+
ATOM 1061 CA GLU A 135 7.934 15.254 0.470 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 C GLU A 135 7.529 16.195 -0.661 1.00 0.00 C
|
| 1064 |
+
ATOM 1063 CB GLU A 135 9.359 14.744 0.245 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 O GLU A 135 7.816 17.392 -0.612 1.00 0.00 O
|
| 1066 |
+
ATOM 1065 CG GLU A 135 10.420 15.834 0.301 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 CD GLU A 135 11.839 15.290 0.321 1.00 0.00 C
|
| 1068 |
+
ATOM 1067 OE1 GLU A 135 12.029 14.098 0.654 1.00 0.00 O
|
| 1069 |
+
ATOM 1068 OE2 GLU A 135 12.770 16.063 0.001 1.00 0.00 O
|
| 1070 |
+
ATOM 1069 N GLU A 136 6.908 15.650 -1.689 1.00 0.00 N
|
| 1071 |
+
ATOM 1070 CA GLU A 136 6.494 16.488 -2.811 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 C GLU A 136 5.410 17.475 -2.392 1.00 0.00 C
|
| 1073 |
+
ATOM 1072 CB GLU A 136 5.999 15.624 -3.974 1.00 0.00 C
|
| 1074 |
+
ATOM 1073 O GLU A 136 5.108 18.422 -3.123 1.00 0.00 O
|
| 1075 |
+
ATOM 1074 CG GLU A 136 4.829 14.722 -3.614 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 CD GLU A 136 5.252 13.308 -3.248 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 OE1 GLU A 136 6.347 13.133 -2.668 1.00 0.00 O
|
| 1078 |
+
ATOM 1077 OE2 GLU A 136 4.482 12.367 -3.546 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 N ASN A 137 4.844 17.261 -1.194 1.00 0.00 N
|
| 1080 |
+
ATOM 1079 CA ASN A 137 3.803 18.150 -0.689 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 C ASN A 137 4.364 19.166 0.302 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 CB ASN A 137 2.675 17.344 -0.042 1.00 0.00 C
|
| 1083 |
+
ATOM 1082 O ASN A 137 3.618 19.746 1.092 1.00 0.00 O
|
| 1084 |
+
ATOM 1083 CG ASN A 137 1.793 16.649 -1.061 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 ND2 ASN A 137 0.754 15.975 -0.585 1.00 0.00 N
|
| 1086 |
+
ATOM 1085 OD1 ASN A 137 2.046 16.718 -2.268 1.00 0.00 O
|
| 1087 |
+
ATOM 1086 N ILE A 138 5.629 19.366 0.326 1.00 0.00 N
|
| 1088 |
+
ATOM 1087 CA ILE A 138 6.288 20.376 1.146 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 C ILE A 138 6.481 21.654 0.333 1.00 0.00 C
|
| 1090 |
+
ATOM 1089 CB ILE A 138 7.647 19.870 1.680 1.00 0.00 C
|
| 1091 |
+
ATOM 1090 O ILE A 138 6.936 21.606 -0.812 1.00 0.00 O
|
| 1092 |
+
ATOM 1091 CG1 ILE A 138 7.438 18.700 2.648 1.00 0.00 C
|
| 1093 |
+
ATOM 1092 CG2 ILE A 138 8.419 21.008 2.355 1.00 0.00 C
|
| 1094 |
+
ATOM 1093 CD1 ILE A 138 8.727 18.005 3.067 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 N VAL A 139 6.113 22.742 0.906 1.00 0.00 N
|
| 1096 |
+
ATOM 1095 CA VAL A 139 6.224 24.043 0.255 1.00 0.00 C
|
| 1097 |
+
ATOM 1096 C VAL A 139 7.155 24.946 1.061 1.00 0.00 C
|
| 1098 |
+
ATOM 1097 CB VAL A 139 4.843 24.714 0.089 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 O VAL A 139 7.084 24.980 2.292 1.00 0.00 O
|
| 1100 |
+
ATOM 1099 CG1 VAL A 139 4.993 26.124 -0.482 1.00 0.00 C
|
| 1101 |
+
ATOM 1100 CG2 VAL A 139 3.942 23.866 -0.807 1.00 0.00 C
|
| 1102 |
+
ATOM 1101 N ASN A 140 8.012 25.605 0.370 1.00 0.00 N
|
| 1103 |
+
ATOM 1102 CA ASN A 140 8.847 26.650 0.954 1.00 0.00 C
|
| 1104 |
+
ATOM 1103 C ASN A 140 8.089 27.966 1.088 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 CB ASN A 140 10.116 26.850 0.122 1.00 0.00 C
|
| 1106 |
+
ATOM 1105 O ASN A 140 7.855 28.657 0.094 1.00 0.00 O
|
| 1107 |
+
ATOM 1106 CG ASN A 140 11.087 27.821 0.763 1.00 0.00 C
|
| 1108 |
+
ATOM 1107 ND2 ASN A 140 12.341 27.780 0.327 1.00 0.00 N
|
| 1109 |
+
ATOM 1108 OD1 ASN A 140 10.715 28.601 1.643 1.00 0.00 O
|
| 1110 |
+
ATOM 1109 N ILE A 141 7.739 28.335 2.293 1.00 0.00 N
|
| 1111 |
+
ATOM 1110 CA ILE A 141 6.841 29.441 2.605 1.00 0.00 C
|
| 1112 |
+
ATOM 1111 C ILE A 141 7.640 30.737 2.725 1.00 0.00 C
|
| 1113 |
+
ATOM 1112 CB ILE A 141 6.050 29.178 3.906 1.00 0.00 C
|
| 1114 |
+
ATOM 1113 O ILE A 141 7.107 31.826 2.499 1.00 0.00 O
|
| 1115 |
+
ATOM 1114 CG1 ILE A 141 5.181 27.924 3.758 1.00 0.00 C
|
| 1116 |
+
ATOM 1115 CG2 ILE A 141 5.196 30.395 4.275 1.00 0.00 C
|
| 1117 |
+
ATOM 1116 CD1 ILE A 141 4.034 28.078 2.768 1.00 0.00 C
|
| 1118 |
+
ATOM 1117 N ILE A 142 8.895 30.613 3.190 1.00 0.00 N
|
| 1119 |
+
ATOM 1118 CA ILE A 142 9.680 31.801 3.511 1.00 0.00 C
|
| 1120 |
+
ATOM 1119 C ILE A 142 9.842 32.665 2.263 1.00 0.00 C
|
| 1121 |
+
ATOM 1120 CB ILE A 142 11.064 31.426 4.087 1.00 0.00 C
|
| 1122 |
+
ATOM 1121 O ILE A 142 9.844 33.895 2.348 1.00 0.00 O
|
| 1123 |
+
ATOM 1122 CG1 ILE A 142 11.726 32.651 4.728 1.00 0.00 C
|
| 1124 |
+
ATOM 1123 CG2 ILE A 142 11.959 30.828 2.996 1.00 0.00 C
|
| 1125 |
+
ATOM 1124 CD1 ILE A 142 12.757 32.311 5.794 1.00 0.00 C
|
| 1126 |
+
ATOM 1125 N GLU A 143 9.851 32.051 1.080 1.00 0.00 N
|
| 1127 |
+
ATOM 1126 CA GLU A 143 10.059 32.772 -0.172 1.00 0.00 C
|
| 1128 |
+
ATOM 1127 C GLU A 143 8.792 33.508 -0.602 1.00 0.00 C
|
| 1129 |
+
ATOM 1128 CB GLU A 143 10.510 31.813 -1.277 1.00 0.00 C
|
| 1130 |
+
ATOM 1129 O GLU A 143 8.835 34.358 -1.494 1.00 0.00 O
|
| 1131 |
+
ATOM 1130 CG GLU A 143 11.911 31.258 -1.074 1.00 0.00 C
|
| 1132 |
+
ATOM 1131 CD GLU A 143 12.383 30.383 -2.225 1.00 0.00 C
|
| 1133 |
+
ATOM 1132 OE1 GLU A 143 11.582 30.111 -3.149 1.00 0.00 O
|
| 1134 |
+
ATOM 1133 OE2 GLU A 143 13.562 29.965 -2.204 1.00 0.00 O
|
| 1135 |
+
ATOM 1134 N ARG A 144 7.709 33.243 0.059 1.00 0.00 N
|
| 1136 |
+
ATOM 1135 CA ARG A 144 6.420 33.821 -0.307 1.00 0.00 C
|
| 1137 |
+
ATOM 1136 C ARG A 144 5.989 34.879 0.702 1.00 0.00 C
|
| 1138 |
+
ATOM 1137 CB ARG A 144 5.352 32.730 -0.411 1.00 0.00 C
|
| 1139 |
+
ATOM 1138 O ARG A 144 4.951 35.524 0.530 1.00 0.00 O
|
| 1140 |
+
ATOM 1139 CG ARG A 144 5.650 31.675 -1.464 1.00 0.00 C
|
| 1141 |
+
ATOM 1140 CD ARG A 144 4.564 30.609 -1.519 1.00 0.00 C
|
| 1142 |
+
ATOM 1141 NE ARG A 144 4.897 29.549 -2.465 1.00 0.00 N
|
| 1143 |
+
ATOM 1142 NH1 ARG A 144 2.918 28.390 -2.180 1.00 0.00 N
|
| 1144 |
+
ATOM 1143 NH2 ARG A 144 4.509 27.611 -3.635 1.00 0.00 N
|
| 1145 |
+
ATOM 1144 CZ ARG A 144 4.107 28.519 -2.758 1.00 0.00 C
|
| 1146 |
+
ATOM 1145 N ASP A 145 6.784 34.984 1.792 1.00 0.00 N
|
| 1147 |
+
ATOM 1146 CA ASP A 145 6.417 35.909 2.861 1.00 0.00 C
|
| 1148 |
+
ATOM 1147 C ASP A 145 6.729 37.351 2.472 1.00 0.00 C
|
| 1149 |
+
ATOM 1148 CB ASP A 145 7.143 35.544 4.158 1.00 0.00 C
|
| 1150 |
+
ATOM 1149 O ASP A 145 7.892 37.761 2.469 1.00 0.00 O
|
| 1151 |
+
ATOM 1150 CG ASP A 145 6.606 36.289 5.367 1.00 0.00 C
|
| 1152 |
+
ATOM 1151 OD1 ASP A 145 5.778 37.210 5.199 1.00 0.00 O
|
| 1153 |
+
ATOM 1152 OD2 ASP A 145 7.017 35.954 6.500 1.00 0.00 O
|
| 1154 |
+
ATOM 1153 N ASP A 146 5.745 38.067 2.031 1.00 0.00 N
|
| 1155 |
+
ATOM 1154 CA ASP A 146 5.899 39.489 1.741 1.00 0.00 C
|
| 1156 |
+
ATOM 1155 C ASP A 146 4.987 40.333 2.630 1.00 0.00 C
|
| 1157 |
+
ATOM 1156 CB ASP A 146 5.605 39.772 0.267 1.00 0.00 C
|
| 1158 |
+
ATOM 1157 O ASP A 146 4.630 41.457 2.272 1.00 0.00 O
|
| 1159 |
+
ATOM 1158 CG ASP A 146 4.206 39.352 -0.149 1.00 0.00 C
|
| 1160 |
+
ATOM 1159 OD1 ASP A 146 3.476 38.763 0.675 1.00 0.00 O
|
| 1161 |
+
ATOM 1160 OD2 ASP A 146 3.833 39.609 -1.314 1.00 0.00 O
|
| 1162 |
+
ATOM 1161 N CYS A 147 4.551 39.738 3.720 1.00 0.00 N
|
| 1163 |
+
ATOM 1162 CA CYS A 147 3.708 40.434 4.686 1.00 0.00 C
|
| 1164 |
+
ATOM 1163 C CYS A 147 4.550 41.250 5.658 1.00 0.00 C
|
| 1165 |
+
ATOM 1164 CB CYS A 147 2.842 39.437 5.457 1.00 0.00 C
|
| 1166 |
+
ATOM 1165 O CYS A 147 5.754 41.021 5.785 1.00 0.00 O
|
| 1167 |
+
ATOM 1166 SG CYS A 147 1.661 38.545 4.423 1.00 0.00 S
|
| 1168 |
+
ATOM 1167 N PRO A 148 3.935 42.203 6.247 1.00 0.00 N
|
| 1169 |
+
ATOM 1168 CA PRO A 148 4.673 43.050 7.187 1.00 0.00 C
|
| 1170 |
+
ATOM 1169 C PRO A 148 5.345 42.249 8.300 1.00 0.00 C
|
| 1171 |
+
ATOM 1170 CB PRO A 148 3.592 43.973 7.755 1.00 0.00 C
|
| 1172 |
+
ATOM 1171 O PRO A 148 4.886 41.156 8.642 1.00 0.00 O
|
| 1173 |
+
ATOM 1172 CG PRO A 148 2.541 44.027 6.693 1.00 0.00 C
|
| 1174 |
+
ATOM 1173 CD PRO A 148 2.479 42.690 6.014 1.00 0.00 C
|
| 1175 |
+
ATOM 1174 N ALA A 149 6.408 42.645 8.785 1.00 0.00 N
|
| 1176 |
+
ATOM 1175 CA ALA A 149 7.097 41.977 9.885 1.00 0.00 C
|
| 1177 |
+
ATOM 1176 C ALA A 149 6.258 42.008 11.159 1.00 0.00 C
|
| 1178 |
+
ATOM 1177 CB ALA A 149 8.459 42.623 10.132 1.00 0.00 C
|
| 1179 |
+
ATOM 1178 O ALA A 149 5.511 42.960 11.394 1.00 0.00 O
|
| 1180 |
+
ATOM 1179 OXT ALA A 149 6.777 40.953 11.435 1.00 0.00 O
|
| 1181 |
+
TER 1180 ALA A 149
|
| 1182 |
+
CONECT 447 1166
|
| 1183 |
+
CONECT 1166 447
|
| 1184 |
+
END
|
1e02/1e02_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ets/1ets_ligand.mol2
ADDED
|
@@ -0,0 +1,157 @@
|
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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 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ets_ligand
|
| 7 |
+
69 72 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 S -37.3520 -31.2710 47.2640 S.o2 1 MID 0.0702
|
| 14 |
+
2 O1 -36.1430 -32.1060 47.6390 O.2 1 MID -0.1502
|
| 15 |
+
3 O2 -38.5750 -31.7440 48.0490 O.2 1 MID -0.1502
|
| 16 |
+
4 C1 -38.1890 -28.7440 48.0850 C.ar 1 MID -0.0274
|
| 17 |
+
5 C2 -37.1270 -29.5950 47.7860 C.ar 1 MID 0.1089
|
| 18 |
+
6 C3 -35.8140 -29.1890 47.9700 C.ar 1 MID -0.0345
|
| 19 |
+
7 C4 -35.5410 -27.9820 48.5800 C.ar 1 MID -0.0522
|
| 20 |
+
8 C5 -36.2550 -25.9070 49.4020 C.ar 1 MID -0.0540
|
| 21 |
+
9 C6 -37.2690 -25.0020 49.5860 C.ar 1 MID -0.0612
|
| 22 |
+
10 C7 -38.5750 -25.3700 49.3230 C.ar 1 MID -0.0612
|
| 23 |
+
11 C8 -38.9180 -26.6390 48.9050 C.ar 1 MID -0.0540
|
| 24 |
+
12 C9 -37.9070 -27.4960 48.5970 C.ar 1 MID -0.0160
|
| 25 |
+
13 C10 -36.5890 -27.1350 48.8700 C.ar 1 MID -0.0178
|
| 26 |
+
14 N -37.7430 -31.5420 45.7410 N.am 1 MID -0.2285
|
| 27 |
+
15 CA -36.8040 -31.2460 44.7000 C.3 1 MID 0.1157
|
| 28 |
+
16 C -37.3310 -30.0430 43.9490 C.2 1 MID 0.1970
|
| 29 |
+
17 O -38.3210 -29.3770 44.2970 O.2 1 MID -0.3951
|
| 30 |
+
18 CA -36.8080 -28.7550 41.9950 C.3 1 MID 0.1405
|
| 31 |
+
19 C -35.5080 -27.9520 41.9950 C.2 1 MID 0.2062
|
| 32 |
+
20 O -34.6750 -28.0830 41.1030 O.2 1 MID -0.3941
|
| 33 |
+
21 N -36.5780 -29.8560 42.8920 N.am 1 MID -0.2625
|
| 34 |
+
22 CB -37.1950 -29.2680 40.6250 C.3 1 MID 0.0214
|
| 35 |
+
23 CG -38.5810 -29.8840 40.6330 C.ar 1 MID -0.0386
|
| 36 |
+
24 CD1 -38.7510 -31.2500 40.7230 C.ar 1 MID -0.0601
|
| 37 |
+
25 CD2 -39.6770 -29.0660 40.5420 C.ar 1 MID -0.0601
|
| 38 |
+
26 CE1 -40.0100 -31.8040 40.7820 C.ar 1 MID -0.0633
|
| 39 |
+
27 CE2 -40.9350 -29.6180 40.6020 C.ar 1 MID -0.0633
|
| 40 |
+
28 CZ -41.1240 -30.9810 40.7110 C.ar 1 MID 0.0188
|
| 41 |
+
29 CF -42.4130 -31.4950 40.7260 C.cat 1 MID 0.2318
|
| 42 |
+
30 NG1 -42.6090 -32.7600 41.1140 N.pl3 1 MID -0.2729
|
| 43 |
+
31 NG2 -43.4470 -30.7100 40.4430 N.pl3 1 MID -0.2729
|
| 44 |
+
32 N1 -35.3110 -27.0940 42.9980 N.am 1 MID -0.2712
|
| 45 |
+
33 C2 -34.0690 -26.3880 43.2110 C.3 1 MID 0.0339
|
| 46 |
+
34 C3 -33.6300 -26.7280 44.6420 C.3 1 MID -0.0325
|
| 47 |
+
35 C4 -34.5750 -26.2790 45.7310 C.3 1 MID -0.0494
|
| 48 |
+
36 C5 -35.8200 -27.0390 45.3910 C.3 1 MID -0.0325
|
| 49 |
+
37 C6 -36.3370 -26.7910 43.9920 C.3 1 MID 0.0339
|
| 50 |
+
38 H1 -39.2136 -29.0565 47.9187 H 1 MID 0.0643
|
| 51 |
+
39 H2 -35.0002 -29.8213 47.6338 H 1 MID 0.0637
|
| 52 |
+
40 H3 -34.5223 -27.7052 48.8264 H 1 MID 0.0624
|
| 53 |
+
41 H4 -35.2311 -25.6666 49.6644 H 1 MID 0.0624
|
| 54 |
+
42 H5 -37.0467 -24.0007 49.9368 H 1 MID 0.0618
|
| 55 |
+
43 H6 -39.3598 -24.6331 49.4501 H 1 MID 0.0618
|
| 56 |
+
44 H7 -39.9555 -26.9426 48.8248 H 1 MID 0.0624
|
| 57 |
+
45 H8 -38.6414 -31.9176 45.5135 H 1 MID 0.1702
|
| 58 |
+
46 H9 -36.7135 -32.1051 44.0190 H 1 MID 0.0717
|
| 59 |
+
47 H10 -35.8197 -31.0172 45.1345 H 1 MID 0.0717
|
| 60 |
+
48 H11 -37.6260 -28.1250 42.3744 H 1 MID 0.0823
|
| 61 |
+
49 H12 -35.8287 -30.4915 42.7056 H 1 MID 0.1885
|
| 62 |
+
50 H13 -36.4670 -30.0301 40.3100 H 1 MID 0.0474
|
| 63 |
+
51 H14 -37.1804 -28.4302 39.9124 H 1 MID 0.0474
|
| 64 |
+
52 H15 -37.8811 -31.8963 40.7476 H 1 MID 0.0557
|
| 65 |
+
53 H16 -39.5534 -27.9955 40.4240 H 1 MID 0.0557
|
| 66 |
+
54 H17 -40.1298 -32.8766 40.8833 H 1 MID 0.0599
|
| 67 |
+
55 H18 -41.8003 -28.9662 40.5627 H 1 MID 0.0599
|
| 68 |
+
56 H19 -43.5612 -33.1524 41.1292 H 1 MID 0.3180
|
| 69 |
+
57 H20 -41.8077 -33.3417 41.3976 H 1 MID 0.3180
|
| 70 |
+
58 H21 -43.2884 -29.7369 40.1448 H 1 MID 0.3180
|
| 71 |
+
59 H22 -44.4071 -31.0745 40.5218 H 1 MID 0.3180
|
| 72 |
+
60 H23 -34.2225 -25.3039 43.1056 H 1 MID 0.0522
|
| 73 |
+
61 H24 -33.3101 -26.7228 42.4886 H 1 MID 0.0522
|
| 74 |
+
62 H25 -32.6548 -26.2514 44.8206 H 1 MID 0.0285
|
| 75 |
+
63 H26 -33.5230 -27.8204 44.7141 H 1 MID 0.0285
|
| 76 |
+
64 H27 -34.7454 -25.1930 45.6905 H 1 MID 0.0267
|
| 77 |
+
65 H28 -34.1976 -26.5541 46.7269 H 1 MID 0.0267
|
| 78 |
+
66 H29 -36.6056 -26.7506 46.1049 H 1 MID 0.0285
|
| 79 |
+
67 H30 -35.6071 -28.1132 45.4943 H 1 MID 0.0285
|
| 80 |
+
68 H31 -37.2131 -27.4315 43.8126 H 1 MID 0.0522
|
| 81 |
+
69 H32 -36.6295 -25.7348 43.8978 H 1 MID 0.0522
|
| 82 |
+
@<TRIPOS>BOND
|
| 83 |
+
1 15 14 1
|
| 84 |
+
2 16 15 1
|
| 85 |
+
3 16 17 2
|
| 86 |
+
4 1 2 2
|
| 87 |
+
5 1 3 2
|
| 88 |
+
6 1 5 1
|
| 89 |
+
7 14 1 am
|
| 90 |
+
8 5 6 ar
|
| 91 |
+
9 6 7 ar
|
| 92 |
+
10 7 13 ar
|
| 93 |
+
11 8 9 ar
|
| 94 |
+
12 13 8 ar
|
| 95 |
+
13 9 10 ar
|
| 96 |
+
14 11 10 ar
|
| 97 |
+
15 12 11 ar
|
| 98 |
+
16 13 12 ar
|
| 99 |
+
17 18 19 1
|
| 100 |
+
18 21 18 1
|
| 101 |
+
19 18 22 1
|
| 102 |
+
20 19 20 2
|
| 103 |
+
21 19 32 am
|
| 104 |
+
22 16 21 am
|
| 105 |
+
23 22 23 1
|
| 106 |
+
24 23 24 ar
|
| 107 |
+
25 23 25 ar
|
| 108 |
+
26 24 26 ar
|
| 109 |
+
27 25 27 ar
|
| 110 |
+
28 26 28 ar
|
| 111 |
+
29 27 28 ar
|
| 112 |
+
30 28 29 1
|
| 113 |
+
31 29 30 ar
|
| 114 |
+
32 29 31 ar
|
| 115 |
+
33 32 33 1
|
| 116 |
+
34 32 37 1
|
| 117 |
+
35 33 34 1
|
| 118 |
+
36 34 35 1
|
| 119 |
+
37 35 36 1
|
| 120 |
+
38 37 36 1
|
| 121 |
+
39 12 4 ar
|
| 122 |
+
40 5 4 ar
|
| 123 |
+
41 4 38 1
|
| 124 |
+
42 6 39 1
|
| 125 |
+
43 7 40 1
|
| 126 |
+
44 8 41 1
|
| 127 |
+
45 9 42 1
|
| 128 |
+
46 10 43 1
|
| 129 |
+
47 11 44 1
|
| 130 |
+
48 14 45 1
|
| 131 |
+
49 15 46 1
|
| 132 |
+
50 15 47 1
|
| 133 |
+
51 18 48 1
|
| 134 |
+
52 21 49 1
|
| 135 |
+
53 22 50 1
|
| 136 |
+
54 22 51 1
|
| 137 |
+
55 24 52 1
|
| 138 |
+
56 25 53 1
|
| 139 |
+
57 26 54 1
|
| 140 |
+
58 27 55 1
|
| 141 |
+
59 30 56 1
|
| 142 |
+
60 30 57 1
|
| 143 |
+
61 31 58 1
|
| 144 |
+
62 31 59 1
|
| 145 |
+
63 33 60 1
|
| 146 |
+
64 33 61 1
|
| 147 |
+
65 34 62 1
|
| 148 |
+
66 34 63 1
|
| 149 |
+
67 35 64 1
|
| 150 |
+
68 35 65 1
|
| 151 |
+
69 36 66 1
|
| 152 |
+
70 36 67 1
|
| 153 |
+
71 37 68 1
|
| 154 |
+
72 37 69 1
|
| 155 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 156 |
+
1 MID 1
|
| 157 |
+
|
1ets/1ets_ligand.sdf
ADDED
|
@@ -0,0 +1,145 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ets_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
68 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-37.3520 -31.2710 47.2640 S 0 0 0 0 0
|
| 6 |
+
-36.1430 -32.1060 47.6390 O 0 0 0 0 0
|
| 7 |
+
-38.5750 -31.7440 48.0490 O 0 0 0 0 0
|
| 8 |
+
-38.1890 -28.7440 48.0850 C 0 0 0 0 0
|
| 9 |
+
-37.1270 -29.5950 47.7860 C 0 0 0 0 0
|
| 10 |
+
-35.8140 -29.1890 47.9700 C 0 0 0 0 0
|
| 11 |
+
-35.5410 -27.9820 48.5800 C 0 0 0 0 0
|
| 12 |
+
-36.2550 -25.9070 49.4020 C 0 0 0 0 0
|
| 13 |
+
-37.2690 -25.0020 49.5860 C 0 0 0 0 0
|
| 14 |
+
-38.5750 -25.3700 49.3230 C 0 0 0 0 0
|
| 15 |
+
-38.9180 -26.6390 48.9050 C 0 0 0 0 0
|
| 16 |
+
-37.9070 -27.4960 48.5970 C 0 0 0 0 0
|
| 17 |
+
-36.5890 -27.1350 48.8700 C 0 0 0 0 0
|
| 18 |
+
-37.7430 -31.5420 45.7410 N 0 0 0 0 0
|
| 19 |
+
-36.8040 -31.2460 44.7000 C 0 0 0 0 0
|
| 20 |
+
-37.3310 -30.0430 43.9490 C 0 0 0 0 0
|
| 21 |
+
-38.3210 -29.3770 44.2970 O 0 0 0 0 0
|
| 22 |
+
-36.8080 -28.7550 41.9950 C 0 0 0 0 0
|
| 23 |
+
-35.5080 -27.9520 41.9950 C 0 0 0 0 0
|
| 24 |
+
-34.6750 -28.0830 41.1030 O 0 0 0 0 0
|
| 25 |
+
-36.5780 -29.8560 42.8920 N 0 0 0 0 0
|
| 26 |
+
-37.1950 -29.2680 40.6250 C 0 0 0 0 0
|
| 27 |
+
-38.5810 -29.8840 40.6330 C 0 0 0 0 0
|
| 28 |
+
-38.7510 -31.2500 40.7230 C 0 0 0 0 0
|
| 29 |
+
-39.6770 -29.0660 40.5420 C 0 0 0 0 0
|
| 30 |
+
-40.0100 -31.8040 40.7820 C 0 0 0 0 0
|
| 31 |
+
-40.9350 -29.6180 40.6020 C 0 0 0 0 0
|
| 32 |
+
-41.1240 -30.9810 40.7110 C 0 0 0 0 0
|
| 33 |
+
-42.4130 -31.4950 40.7260 C 0 0 0 0 0
|
| 34 |
+
-42.6090 -32.7600 41.1140 N 0 0 0 0 0
|
| 35 |
+
-43.4470 -30.7100 40.4430 N 0 0 0 0 0
|
| 36 |
+
-35.3110 -27.0940 42.9980 N 0 0 0 0 0
|
| 37 |
+
-34.0690 -26.3880 43.2110 C 0 0 0 0 0
|
| 38 |
+
-33.6300 -26.7280 44.6420 C 0 0 0 0 0
|
| 39 |
+
-34.5750 -26.2790 45.7310 C 0 0 0 0 0
|
| 40 |
+
-35.8200 -27.0390 45.3910 C 0 0 0 0 0
|
| 41 |
+
-36.3370 -26.7910 43.9920 C 0 0 0 0 0
|
| 42 |
+
-39.2193 -29.0582 47.9178 H 0 0 0 0 0
|
| 43 |
+
-34.9957 -29.8248 47.6320 H 0 0 0 0 0
|
| 44 |
+
-34.5167 -27.7037 48.8277 H 0 0 0 0 0
|
| 45 |
+
-35.2254 -25.6653 49.6659 H 0 0 0 0 0
|
| 46 |
+
-37.0455 -23.9952 49.9387 H 0 0 0 0 0
|
| 47 |
+
-39.3642 -24.6291 49.4508 H 0 0 0 0 0
|
| 48 |
+
-39.9613 -26.9442 48.8243 H 0 0 0 0 0
|
| 49 |
+
-38.6594 -31.9251 45.5090 H 0 0 0 0 0
|
| 50 |
+
-36.6937 -32.0983 44.0295 H 0 0 0 0 0
|
| 51 |
+
-35.8203 -31.0352 45.1196 H 0 0 0 0 0
|
| 52 |
+
-37.6374 -28.1191 42.3047 H 0 0 0 0 0
|
| 53 |
+
-35.8137 -30.5042 42.7019 H 0 0 0 0 0
|
| 54 |
+
-36.4785 -30.0339 40.3281 H 0 0 0 0 0
|
| 55 |
+
-37.1942 -28.4289 39.9293 H 0 0 0 0 0
|
| 56 |
+
-37.8763 -31.8999 40.7478 H 0 0 0 0 0
|
| 57 |
+
-39.5528 -27.9896 40.4234 H 0 0 0 0 0
|
| 58 |
+
-40.1304 -32.8825 40.8839 H 0 0 0 0 0
|
| 59 |
+
-41.8051 -28.9626 40.5625 H 0 0 0 0 0
|
| 60 |
+
-43.5570 -33.1278 41.1942 H 0 0 0 0 0
|
| 61 |
+
-41.8105 -33.3569 41.3296 H 0 0 0 0 0
|
| 62 |
+
-43.2941 -29.7278 40.2142 H 0 0 0 0 0
|
| 63 |
+
-34.1983 -25.3134 43.0822 H 0 0 0 0 0
|
| 64 |
+
-33.3142 -26.6884 42.4843 H 0 0 0 0 0
|
| 65 |
+
-32.6880 -26.2064 44.8117 H 0 0 0 0 0
|
| 66 |
+
-33.5781 -27.8151 44.7025 H 0 0 0 0 0
|
| 67 |
+
-34.7211 -25.1992 45.7594 H 0 0 0 0 0
|
| 68 |
+
-34.2049 -26.4816 46.7360 H 0 0 0 0 0
|
| 69 |
+
-36.5956 -26.7104 46.0828 H 0 0 0 0 0
|
| 70 |
+
-35.5777 -28.0995 45.4604 H 0 0 0 0 0
|
| 71 |
+
-37.1978 -27.4361 43.8162 H 0 0 0 0 0
|
| 72 |
+
-36.6147 -25.7409 43.9012 H 0 0 0 0 0
|
| 73 |
+
15 14 1 0 0 0
|
| 74 |
+
16 15 1 0 0 0
|
| 75 |
+
16 17 2 0 0 0
|
| 76 |
+
1 2 2 0 0 0
|
| 77 |
+
1 3 2 0 0 0
|
| 78 |
+
1 5 1 0 0 0
|
| 79 |
+
14 1 1 0 0 0
|
| 80 |
+
5 6 4 0 0 0
|
| 81 |
+
6 7 4 0 0 0
|
| 82 |
+
7 13 4 0 0 0
|
| 83 |
+
8 9 4 0 0 0
|
| 84 |
+
13 8 4 0 0 0
|
| 85 |
+
9 10 4 0 0 0
|
| 86 |
+
11 10 4 0 0 0
|
| 87 |
+
12 11 4 0 0 0
|
| 88 |
+
13 12 4 0 0 0
|
| 89 |
+
18 19 1 0 0 0
|
| 90 |
+
21 18 1 0 0 0
|
| 91 |
+
18 22 1 0 0 0
|
| 92 |
+
19 20 2 0 0 0
|
| 93 |
+
19 32 1 0 0 0
|
| 94 |
+
16 21 1 0 0 0
|
| 95 |
+
22 23 1 0 0 0
|
| 96 |
+
23 24 4 0 0 0
|
| 97 |
+
23 25 4 0 0 0
|
| 98 |
+
24 26 4 0 0 0
|
| 99 |
+
25 27 4 0 0 0
|
| 100 |
+
26 28 4 0 0 0
|
| 101 |
+
27 28 4 0 0 0
|
| 102 |
+
28 29 1 0 0 0
|
| 103 |
+
29 30 1 0 0 0
|
| 104 |
+
29 31 2 0 0 0
|
| 105 |
+
32 33 1 0 0 0
|
| 106 |
+
32 37 1 0 0 0
|
| 107 |
+
33 34 1 0 0 0
|
| 108 |
+
34 35 1 0 0 0
|
| 109 |
+
35 36 1 0 0 0
|
| 110 |
+
37 36 1 0 0 0
|
| 111 |
+
12 4 4 0 0 0
|
| 112 |
+
5 4 4 0 0 0
|
| 113 |
+
4 38 1 0 0 0
|
| 114 |
+
6 39 1 0 0 0
|
| 115 |
+
7 40 1 0 0 0
|
| 116 |
+
8 41 1 0 0 0
|
| 117 |
+
9 42 1 0 0 0
|
| 118 |
+
10 43 1 0 0 0
|
| 119 |
+
11 44 1 0 0 0
|
| 120 |
+
14 45 1 0 0 0
|
| 121 |
+
15 46 1 0 0 0
|
| 122 |
+
15 47 1 0 0 0
|
| 123 |
+
18 48 1 0 0 0
|
| 124 |
+
21 49 1 0 0 0
|
| 125 |
+
22 50 1 0 0 0
|
| 126 |
+
22 51 1 0 0 0
|
| 127 |
+
24 52 1 0 0 0
|
| 128 |
+
25 53 1 0 0 0
|
| 129 |
+
26 54 1 0 0 0
|
| 130 |
+
27 55 1 0 0 0
|
| 131 |
+
30 56 1 0 0 0
|
| 132 |
+
30 57 1 0 0 0
|
| 133 |
+
31 58 1 0 0 0
|
| 134 |
+
33 59 1 0 0 0
|
| 135 |
+
33 60 1 0 0 0
|
| 136 |
+
34 61 1 0 0 0
|
| 137 |
+
34 62 1 0 0 0
|
| 138 |
+
35 63 1 0 0 0
|
| 139 |
+
35 64 1 0 0 0
|
| 140 |
+
36 65 1 0 0 0
|
| 141 |
+
36 66 1 0 0 0
|
| 142 |
+
37 67 1 0 0 0
|
| 143 |
+
37 68 1 0 0 0
|
| 144 |
+
M END
|
| 145 |
+
$$$$
|
1ets/1ets_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ets/1ets_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1lhe/1lhe_ligand.mol2
ADDED
|
@@ -0,0 +1,153 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1lhe_ligand
|
| 7 |
+
68 69 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 B1 15.2270 -10.7390 18.4200 B 1 DI3 0.7163
|
| 14 |
+
2 C 15.0200 -11.8020 19.5500 C.3 1 DI3 0.0532
|
| 15 |
+
3 C2 13.6510 -11.6490 20.1690 C.3 1 DI3 -0.0388
|
| 16 |
+
4 C3 13.4030 -10.7600 21.3730 C.3 1 DI3 -0.0524
|
| 17 |
+
5 C4 11.9890 -11.0260 21.9850 C.3 1 DI3 -0.0504
|
| 18 |
+
6 C5 12.1060 -12.0620 23.1440 C.3 1 DI3 0.0189
|
| 19 |
+
7 C6 11.0570 -11.8970 24.2260 C.cat 1 DI3 0.2044
|
| 20 |
+
8 C7 18.3690 -13.0150 21.2070 C.3 1 DI3 0.1336
|
| 21 |
+
9 C8 17.0600 -12.9310 20.3290 C.2 1 DI3 0.2010
|
| 22 |
+
10 C9 19.5740 -12.9860 20.2100 C.3 1 DI3 -0.0104
|
| 23 |
+
11 C10 20.3510 -14.2750 20.3420 C.3 1 DI3 -0.0281
|
| 24 |
+
12 C11 19.6450 -15.1480 21.3590 C.3 1 DI3 0.0369
|
| 25 |
+
13 C12 17.6880 -14.7610 22.8690 C.2 1 DI3 0.2085
|
| 26 |
+
14 C13 18.4080 -16.1500 24.9750 C.3 1 DI3 0.0214
|
| 27 |
+
15 C14 17.7970 -16.1760 23.5460 C.3 1 DI3 0.1406
|
| 28 |
+
16 C15 16.0080 -17.8050 22.9200 C.2 1 DI3 0.1752
|
| 29 |
+
17 C16 14.5280 -18.1840 23.0170 C.3 1 DI3 0.0258
|
| 30 |
+
18 C17 22.1770 -15.3420 24.8130 C.ar 1 DI3 -0.0686
|
| 31 |
+
19 C18 22.2570 -14.2100 25.6020 C.ar 1 DI3 -0.0687
|
| 32 |
+
20 C19 21.1000 -13.6840 26.1890 C.ar 1 DI3 -0.0686
|
| 33 |
+
21 C20 19.8640 -14.2960 25.9680 C.ar 1 DI3 -0.0601
|
| 34 |
+
22 C21 19.7670 -15.4480 25.1890 C.ar 1 DI3 -0.0386
|
| 35 |
+
23 C22 20.9440 -15.9660 24.6050 C.ar 1 DI3 -0.0601
|
| 36 |
+
24 N 16.2180 -11.8740 20.4520 N.am 1 DI3 -0.2918
|
| 37 |
+
25 N1 10.3560 -12.8830 24.5780 N.pl3 1 DI3 -0.2762
|
| 38 |
+
26 N2 10.8390 -10.6520 24.8590 N.pl3 1 DI3 -0.2762
|
| 39 |
+
27 N3 18.5440 -14.3470 21.8890 N.am 1 DI3 -0.2497
|
| 40 |
+
28 N4 16.3990 -16.6990 23.5790 N.am 1 DI3 -0.2640
|
| 41 |
+
29 O 13.9810 -10.6210 17.6720 O.3 1 DI3 -0.4967
|
| 42 |
+
30 O1 16.2960 -11.0270 17.5220 O.3 1 DI3 -0.4967
|
| 43 |
+
31 O2 16.8750 -13.8740 19.5370 O.2 1 DI3 -0.3946
|
| 44 |
+
32 O3 16.7520 -14.0420 23.2410 O.2 1 DI3 -0.3940
|
| 45 |
+
33 O4 16.7980 -18.5230 22.2770 O.2 1 DI3 -0.3972
|
| 46 |
+
34 H1 14.9921 -12.7811 19.0494 H 1 DI3 0.0431
|
| 47 |
+
35 H2 13.3324 -12.6599 20.4631 H 1 DI3 0.0275
|
| 48 |
+
36 H3 12.9932 -11.2750 19.3706 H 1 DI3 0.0275
|
| 49 |
+
37 H4 13.4678 -9.7069 21.0619 H 1 DI3 0.0265
|
| 50 |
+
38 H5 14.1691 -10.9650 22.1353 H 1 DI3 0.0265
|
| 51 |
+
39 H6 11.3217 -11.4227 21.2057 H 1 DI3 0.0263
|
| 52 |
+
40 H7 11.5766 -10.0843 22.3763 H 1 DI3 0.0263
|
| 53 |
+
41 H8 13.0988 -11.9545 23.6053 H 1 DI3 0.0281
|
| 54 |
+
42 H9 12.0072 -13.0711 22.7174 H 1 DI3 0.0281
|
| 55 |
+
43 H10 18.3990 -12.1889 21.9327 H 1 DI3 0.0802
|
| 56 |
+
44 H11 20.2288 -12.1345 20.4471 H 1 DI3 0.0313
|
| 57 |
+
45 H12 19.1991 -12.8849 19.1808 H 1 DI3 0.0313
|
| 58 |
+
46 H13 21.3748 -14.0601 20.6819 H 1 DI3 0.0287
|
| 59 |
+
47 H14 20.3876 -14.7895 19.3704 H 1 DI3 0.0287
|
| 60 |
+
48 H15 20.3367 -15.4276 22.1673 H 1 DI3 0.0524
|
| 61 |
+
49 H16 19.2573 -16.0576 20.8771 H 1 DI3 0.0524
|
| 62 |
+
50 H17 18.5303 -17.1957 25.2937 H 1 DI3 0.0474
|
| 63 |
+
51 H18 17.6790 -15.6500 25.6296 H 1 DI3 0.0474
|
| 64 |
+
52 H19 18.4240 -16.8276 22.9197 H 1 DI3 0.0823
|
| 65 |
+
53 H20 14.3455 -19.1006 22.4369 H 1 DI3 0.0467
|
| 66 |
+
54 H21 13.9128 -17.3662 22.6136 H 1 DI3 0.0467
|
| 67 |
+
55 H22 14.2622 -18.3576 24.0702 H 1 DI3 0.0467
|
| 68 |
+
56 H23 23.0722 -15.7465 24.3547 H 1 DI3 0.0599
|
| 69 |
+
57 H24 23.2149 -13.7298 25.7662 H 1 DI3 0.0559
|
| 70 |
+
58 H25 21.1634 -12.8015 26.8152 H 1 DI3 0.0599
|
| 71 |
+
59 H26 18.9694 -13.8700 26.4076 H 1 DI3 0.0557
|
| 72 |
+
60 H27 20.8904 -16.8565 23.9893 H 1 DI3 0.0557
|
| 73 |
+
61 H28 16.3917 -11.1586 21.1287 H 1 DI3 0.1840
|
| 74 |
+
62 H29 9.6431 -12.7718 25.3130 H 1 DI3 0.3177
|
| 75 |
+
63 H30 10.4959 -13.8002 24.1307 H 1 DI3 0.3177
|
| 76 |
+
64 H31 10.1201 -10.5656 25.5915 H 1 DI3 0.3177
|
| 77 |
+
65 H32 11.3991 -9.8313 24.5877 H 1 DI3 0.3177
|
| 78 |
+
66 H33 15.7189 -16.2022 24.1181 H 1 DI3 0.1884
|
| 79 |
+
67 H34 14.0594 -9.9187 17.0371 H 1 DI3 0.1667
|
| 80 |
+
68 H35 16.3728 -10.3244 16.8872 H 1 DI3 0.1667
|
| 81 |
+
@<TRIPOS>BOND
|
| 82 |
+
1 2 1 1
|
| 83 |
+
2 1 29 1
|
| 84 |
+
3 1 30 1
|
| 85 |
+
4 2 3 1
|
| 86 |
+
5 24 2 1
|
| 87 |
+
6 3 4 1
|
| 88 |
+
7 4 5 1
|
| 89 |
+
8 5 6 1
|
| 90 |
+
9 6 7 1
|
| 91 |
+
10 7 25 ar
|
| 92 |
+
11 7 26 ar
|
| 93 |
+
12 8 9 1
|
| 94 |
+
13 8 10 1
|
| 95 |
+
14 27 8 1
|
| 96 |
+
15 9 24 am
|
| 97 |
+
16 9 31 2
|
| 98 |
+
17 11 10 1
|
| 99 |
+
18 12 11 1
|
| 100 |
+
19 27 12 1
|
| 101 |
+
20 15 13 1
|
| 102 |
+
21 13 27 am
|
| 103 |
+
22 13 32 2
|
| 104 |
+
23 14 15 1
|
| 105 |
+
24 22 14 1
|
| 106 |
+
25 15 28 1
|
| 107 |
+
26 16 17 1
|
| 108 |
+
27 28 16 am
|
| 109 |
+
28 16 33 2
|
| 110 |
+
29 19 18 ar
|
| 111 |
+
30 18 23 ar
|
| 112 |
+
31 20 19 ar
|
| 113 |
+
32 21 20 ar
|
| 114 |
+
33 21 22 ar
|
| 115 |
+
34 22 23 ar
|
| 116 |
+
35 2 34 1
|
| 117 |
+
36 3 35 1
|
| 118 |
+
37 3 36 1
|
| 119 |
+
38 4 37 1
|
| 120 |
+
39 4 38 1
|
| 121 |
+
40 5 39 1
|
| 122 |
+
41 5 40 1
|
| 123 |
+
42 6 41 1
|
| 124 |
+
43 6 42 1
|
| 125 |
+
44 8 43 1
|
| 126 |
+
45 10 44 1
|
| 127 |
+
46 10 45 1
|
| 128 |
+
47 11 46 1
|
| 129 |
+
48 11 47 1
|
| 130 |
+
49 12 48 1
|
| 131 |
+
50 12 49 1
|
| 132 |
+
51 14 50 1
|
| 133 |
+
52 14 51 1
|
| 134 |
+
53 15 52 1
|
| 135 |
+
54 17 53 1
|
| 136 |
+
55 17 54 1
|
| 137 |
+
56 17 55 1
|
| 138 |
+
57 18 56 1
|
| 139 |
+
58 19 57 1
|
| 140 |
+
59 20 58 1
|
| 141 |
+
60 21 59 1
|
| 142 |
+
61 23 60 1
|
| 143 |
+
62 24 61 1
|
| 144 |
+
63 25 62 1
|
| 145 |
+
64 25 63 1
|
| 146 |
+
65 26 64 1
|
| 147 |
+
66 26 65 1
|
| 148 |
+
67 28 66 1
|
| 149 |
+
68 29 67 1
|
| 150 |
+
69 30 68 1
|
| 151 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 152 |
+
1 DI3 1
|
| 153 |
+
|
1lhe/1lhe_ligand.sdf
ADDED
|
@@ -0,0 +1,141 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1lhe_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
67 68 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.2270 -10.7390 18.4200 B 0 0 0 0 0
|
| 6 |
+
15.0200 -11.8020 19.5500 C 0 0 0 0 0
|
| 7 |
+
13.6510 -11.6490 20.1690 C 0 0 0 0 0
|
| 8 |
+
13.4030 -10.7600 21.3730 C 0 0 0 0 0
|
| 9 |
+
11.9890 -11.0260 21.9850 C 0 0 0 0 0
|
| 10 |
+
12.1060 -12.0620 23.1440 C 0 0 0 0 0
|
| 11 |
+
11.0570 -11.8970 24.2260 C 0 0 0 0 0
|
| 12 |
+
18.3690 -13.0150 21.2070 C 0 0 0 0 0
|
| 13 |
+
17.0600 -12.9310 20.3290 C 0 0 0 0 0
|
| 14 |
+
19.5740 -12.9860 20.2100 C 0 0 0 0 0
|
| 15 |
+
20.3510 -14.2750 20.3420 C 0 0 0 0 0
|
| 16 |
+
19.6450 -15.1480 21.3590 C 0 0 0 0 0
|
| 17 |
+
17.6880 -14.7610 22.8690 C 0 0 0 0 0
|
| 18 |
+
18.4080 -16.1500 24.9750 C 0 0 0 0 0
|
| 19 |
+
17.7970 -16.1760 23.5460 C 0 0 0 0 0
|
| 20 |
+
16.0080 -17.8050 22.9200 C 0 0 0 0 0
|
| 21 |
+
14.5280 -18.1840 23.0170 C 0 0 0 0 0
|
| 22 |
+
22.1770 -15.3420 24.8130 C 0 0 0 0 0
|
| 23 |
+
22.2570 -14.2100 25.6020 C 0 0 0 0 0
|
| 24 |
+
21.1000 -13.6840 26.1890 C 0 0 0 0 0
|
| 25 |
+
19.8640 -14.2960 25.9680 C 0 0 0 0 0
|
| 26 |
+
19.7670 -15.4480 25.1890 C 0 0 0 0 0
|
| 27 |
+
20.9440 -15.9660 24.6050 C 0 0 0 0 0
|
| 28 |
+
16.2180 -11.8740 20.4520 N 0 0 0 0 0
|
| 29 |
+
10.3560 -12.8830 24.5780 N 0 0 0 0 0
|
| 30 |
+
10.8390 -10.6520 24.8590 N 0 0 0 0 0
|
| 31 |
+
18.5440 -14.3470 21.8890 N 0 0 0 0 0
|
| 32 |
+
16.3990 -16.6990 23.5790 N 0 0 0 0 0
|
| 33 |
+
13.9810 -10.6210 17.6720 O 0 0 0 0 0
|
| 34 |
+
16.2960 -11.0270 17.5220 O 0 0 0 0 0
|
| 35 |
+
16.8750 -13.8740 19.5370 O 0 0 0 0 0
|
| 36 |
+
16.7520 -14.0420 23.2410 O 0 0 0 0 0
|
| 37 |
+
16.7980 -18.5230 22.2770 O 0 0 0 0 0
|
| 38 |
+
14.9872 -12.8156 19.1505 H 0 0 0 0 0
|
| 39 |
+
13.4262 -12.6489 20.5402 H 0 0 0 0 0
|
| 40 |
+
13.0659 -11.1774 19.3795 H 0 0 0 0 0
|
| 41 |
+
13.4560 -9.7187 21.0554 H 0 0 0 0 0
|
| 42 |
+
14.1575 -10.9772 22.1291 H 0 0 0 0 0
|
| 43 |
+
11.3288 -11.4204 21.2125 H 0 0 0 0 0
|
| 44 |
+
11.5816 -10.0927 22.3738 H 0 0 0 0 0
|
| 45 |
+
13.0794 -11.9153 23.6120 H 0 0 0 0 0
|
| 46 |
+
11.9686 -13.0517 22.7084 H 0 0 0 0 0
|
| 47 |
+
18.3124 -12.2108 21.9406 H 0 0 0 0 0
|
| 48 |
+
20.2220 -12.1404 20.4404 H 0 0 0 0 0
|
| 49 |
+
19.2051 -12.8815 19.1897 H 0 0 0 0 0
|
| 50 |
+
21.3702 -14.0676 20.6680 H 0 0 0 0 0
|
| 51 |
+
20.4003 -14.7842 19.3795 H 0 0 0 0 0
|
| 52 |
+
20.3255 -15.4552 22.1532 H 0 0 0 0 0
|
| 53 |
+
19.2779 -16.0666 20.9012 H 0 0 0 0 0
|
| 54 |
+
18.5872 -17.1957 25.2252 H 0 0 0 0 0
|
| 55 |
+
17.6982 -15.5815 25.5759 H 0 0 0 0 0
|
| 56 |
+
18.4796 -16.8070 22.9768 H 0 0 0 0 0
|
| 57 |
+
14.0966 -18.2179 22.0166 H 0 0 0 0 0
|
| 58 |
+
14.4350 -19.1628 23.4875 H 0 0 0 0 0
|
| 59 |
+
14.0023 -17.4402 23.6158 H 0 0 0 0 0
|
| 60 |
+
23.0772 -15.7487 24.3522 H 0 0 0 0 0
|
| 61 |
+
23.2202 -13.7272 25.7671 H 0 0 0 0 0
|
| 62 |
+
21.1637 -12.7966 26.8187 H 0 0 0 0 0
|
| 63 |
+
18.9644 -13.8676 26.4100 H 0 0 0 0 0
|
| 64 |
+
20.8901 -16.8615 23.9858 H 0 0 0 0 0
|
| 65 |
+
16.3952 -11.1442 21.1423 H 0 0 0 0 0
|
| 66 |
+
9.6494 -12.7727 25.3053 H 0 0 0 0 0
|
| 67 |
+
10.1265 -10.5662 25.5838 H 0 0 0 0 0
|
| 68 |
+
11.3942 -9.8394 24.5909 H 0 0 0 0 0
|
| 69 |
+
15.7053 -16.1923 24.1289 H 0 0 0 0 0
|
| 70 |
+
13.2623 -10.4271 18.2782 H 0 0 0 0 0
|
| 71 |
+
17.1154 -11.1043 18.0161 H 0 0 0 0 0
|
| 72 |
+
2 1 1 0 0 0
|
| 73 |
+
1 29 1 0 0 0
|
| 74 |
+
1 30 1 0 0 0
|
| 75 |
+
2 3 1 0 0 0
|
| 76 |
+
24 2 1 0 0 0
|
| 77 |
+
3 4 1 0 0 0
|
| 78 |
+
4 5 1 0 0 0
|
| 79 |
+
5 6 1 0 0 0
|
| 80 |
+
6 7 1 0 0 0
|
| 81 |
+
7 25 2 0 0 0
|
| 82 |
+
7 26 1 0 0 0
|
| 83 |
+
8 9 1 0 0 0
|
| 84 |
+
8 10 1 0 0 0
|
| 85 |
+
27 8 1 0 0 0
|
| 86 |
+
9 24 1 0 0 0
|
| 87 |
+
9 31 2 0 0 0
|
| 88 |
+
11 10 1 0 0 0
|
| 89 |
+
12 11 1 0 0 0
|
| 90 |
+
27 12 1 0 0 0
|
| 91 |
+
15 13 1 0 0 0
|
| 92 |
+
13 27 1 0 0 0
|
| 93 |
+
13 32 2 0 0 0
|
| 94 |
+
14 15 1 0 0 0
|
| 95 |
+
22 14 1 0 0 0
|
| 96 |
+
15 28 1 0 0 0
|
| 97 |
+
16 17 1 0 0 0
|
| 98 |
+
28 16 1 0 0 0
|
| 99 |
+
16 33 2 0 0 0
|
| 100 |
+
19 18 4 0 0 0
|
| 101 |
+
18 23 4 0 0 0
|
| 102 |
+
20 19 4 0 0 0
|
| 103 |
+
21 20 4 0 0 0
|
| 104 |
+
21 22 4 0 0 0
|
| 105 |
+
22 23 4 0 0 0
|
| 106 |
+
2 34 1 0 0 0
|
| 107 |
+
3 35 1 0 0 0
|
| 108 |
+
3 36 1 0 0 0
|
| 109 |
+
4 37 1 0 0 0
|
| 110 |
+
4 38 1 0 0 0
|
| 111 |
+
5 39 1 0 0 0
|
| 112 |
+
5 40 1 0 0 0
|
| 113 |
+
6 41 1 0 0 0
|
| 114 |
+
6 42 1 0 0 0
|
| 115 |
+
8 43 1 0 0 0
|
| 116 |
+
10 44 1 0 0 0
|
| 117 |
+
10 45 1 0 0 0
|
| 118 |
+
11 46 1 0 0 0
|
| 119 |
+
11 47 1 0 0 0
|
| 120 |
+
12 48 1 0 0 0
|
| 121 |
+
12 49 1 0 0 0
|
| 122 |
+
14 50 1 0 0 0
|
| 123 |
+
14 51 1 0 0 0
|
| 124 |
+
15 52 1 0 0 0
|
| 125 |
+
17 53 1 0 0 0
|
| 126 |
+
17 54 1 0 0 0
|
| 127 |
+
17 55 1 0 0 0
|
| 128 |
+
18 56 1 0 0 0
|
| 129 |
+
19 57 1 0 0 0
|
| 130 |
+
20 58 1 0 0 0
|
| 131 |
+
21 59 1 0 0 0
|
| 132 |
+
23 60 1 0 0 0
|
| 133 |
+
24 61 1 0 0 0
|
| 134 |
+
25 62 1 0 0 0
|
| 135 |
+
26 63 1 0 0 0
|
| 136 |
+
26 64 1 0 0 0
|
| 137 |
+
28 65 1 0 0 0
|
| 138 |
+
29 66 1 0 0 0
|
| 139 |
+
30 67 1 0 0 0
|
| 140 |
+
M END
|
| 141 |
+
$$$$
|
1lhe/1lhe_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1lhe/1lhe_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o4a/1o4a_ligand.mol2
ADDED
|
@@ -0,0 +1,169 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o4a_ligand
|
| 7 |
+
75 78 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 19.7650 25.7160 18.0330 C.ar 1 197 -0.0632
|
| 14 |
+
2 C2 19.1120 26.4000 16.9760 C.ar 1 197 -0.0606
|
| 15 |
+
3 C3 17.6760 26.3620 16.8220 C.ar 1 197 0.0069
|
| 16 |
+
4 C4 16.9490 25.5680 17.7600 C.ar 1 197 -0.0099
|
| 17 |
+
5 C5 17.5950 24.9470 18.8810 C.ar 1 197 -0.0529
|
| 18 |
+
6 C6 18.9910 25.0230 19.0090 C.ar 1 197 -0.0424
|
| 19 |
+
7 C7 19.6770 24.3670 20.1900 C.3 1 197 0.0211
|
| 20 |
+
8 C8 19.2970 25.0390 21.5160 C.3 1 197 0.1406
|
| 21 |
+
9 C9 20.0570 24.3250 22.5960 C.2 1 197 0.2060
|
| 22 |
+
10 N10 19.3480 23.2980 23.1150 N.am 1 197 -0.2636
|
| 23 |
+
11 N11 19.7280 26.4500 21.5740 N.am 1 197 -0.2640
|
| 24 |
+
12 C12 18.8770 27.4740 21.6000 C.2 1 197 0.1753
|
| 25 |
+
13 C13 19.6670 28.7800 21.4210 C.3 1 197 0.0258
|
| 26 |
+
14 O14 17.6420 27.4150 21.6070 O.2 1 197 -0.3972
|
| 27 |
+
15 O15 21.2110 24.6650 22.9410 O.2 1 197 -0.3942
|
| 28 |
+
16 C16 20.0040 22.3290 23.9430 C.3 1 197 0.1312
|
| 29 |
+
17 C17 18.8880 21.4630 24.5380 C.3 1 197 -0.0123
|
| 30 |
+
18 C18 19.4240 20.8530 25.8200 C.3 1 197 -0.0470
|
| 31 |
+
19 C19 20.5950 19.9080 25.8250 C.3 1 197 -0.0321
|
| 32 |
+
20 C20 21.9420 20.4580 25.3400 C.3 1 197 0.0362
|
| 33 |
+
21 N21 22.0390 20.7010 23.8890 N.am 1 197 -0.2598
|
| 34 |
+
22 C22 21.1540 21.5130 23.1340 C.2 1 197 0.2060
|
| 35 |
+
23 C23 23.0340 19.8310 23.2040 C.3 1 197 0.0680
|
| 36 |
+
24 C24 22.4410 18.4940 22.9660 C.ar 1 197 -0.0198
|
| 37 |
+
25 O25 21.1830 21.6180 21.8970 O.2 1 197 -0.3942
|
| 38 |
+
26 C46 22.9840 17.2850 23.5730 C.ar 1 197 -0.0570
|
| 39 |
+
27 C47 22.3530 15.9970 23.3820 C.ar 1 197 -0.0600
|
| 40 |
+
28 C48 21.1690 15.9800 22.5690 C.ar 1 197 -0.0242
|
| 41 |
+
29 C49 20.6360 17.1750 21.9840 C.ar 1 197 -0.0600
|
| 42 |
+
30 C50 21.2650 18.4540 22.1630 C.ar 1 197 -0.0570
|
| 43 |
+
31 C55 20.4270 14.7220 22.2570 C.ar 1 197 -0.0221
|
| 44 |
+
32 C56 21.1720 13.5330 22.0600 C.ar 1 197 -0.0557
|
| 45 |
+
33 C57 20.4940 12.3360 21.7590 C.ar 1 197 -0.0622
|
| 46 |
+
34 C58 19.0670 12.3760 21.6700 C.ar 1 197 -0.0627
|
| 47 |
+
35 C59 18.3110 13.5950 21.9110 C.ar 1 197 -0.0622
|
| 48 |
+
36 C60 19.0090 14.7680 22.1860 C.ar 1 197 -0.0557
|
| 49 |
+
37 C68 17.0580 27.2100 15.7360 C.2 1 197 0.0543
|
| 50 |
+
38 O69 17.5840 27.4880 14.7200 O.co2 1 197 -0.5647
|
| 51 |
+
39 O70 15.8570 27.6580 15.8510 O.co2 1 197 -0.5647
|
| 52 |
+
40 C71 15.5320 25.4910 17.7840 C.3 1 197 0.0790
|
| 53 |
+
41 O72 14.8670 26.6290 18.2070 O.3 1 197 -0.3819
|
| 54 |
+
42 H1 20.8470 25.7202 18.0983 H 1 197 0.0508
|
| 55 |
+
43 H2 19.7050 26.9653 16.2661 H 1 197 0.0616
|
| 56 |
+
44 H3 17.0078 24.4217 19.6255 H 1 197 0.0502
|
| 57 |
+
45 H4 20.7662 24.4389 20.0539 H 1 197 0.0479
|
| 58 |
+
46 H5 19.3815 23.3082 20.2301 H 1 197 0.0479
|
| 59 |
+
47 H6 18.2113 24.9675 21.6773 H 1 197 0.0824
|
| 60 |
+
48 H7 18.3703 23.2145 22.9223 H 1 197 0.1883
|
| 61 |
+
49 H8 20.7083 26.6466 21.5948 H 1 197 0.1884
|
| 62 |
+
50 H9 18.9735 29.6336 21.4409 H 1 197 0.0467
|
| 63 |
+
51 H10 20.1957 28.7595 20.4566 H 1 197 0.0467
|
| 64 |
+
52 H11 20.3972 28.8817 22.2374 H 1 197 0.0467
|
| 65 |
+
53 H12 20.5062 22.8534 24.7693 H 1 197 0.0800
|
| 66 |
+
54 H13 18.6108 20.6679 23.8302 H 1 197 0.0312
|
| 67 |
+
55 H14 18.0063 22.0833 24.7564 H 1 197 0.0312
|
| 68 |
+
56 H15 18.5851 20.3059 26.2749 H 1 197 0.0268
|
| 69 |
+
57 H16 19.7062 21.6962 26.4676 H 1 197 0.0268
|
| 70 |
+
58 H17 20.3347 19.0552 25.1809 H 1 197 0.0285
|
| 71 |
+
59 H18 20.7334 19.5581 26.8586 H 1 197 0.0285
|
| 72 |
+
60 H19 22.7234 19.7348 25.6161 H 1 197 0.0524
|
| 73 |
+
61 H20 22.1255 21.4114 25.8570 H 1 197 0.0524
|
| 74 |
+
62 H21 23.9280 19.7281 23.8366 H 1 197 0.0689
|
| 75 |
+
63 H22 23.3157 20.2835 22.2418 H 1 197 0.0689
|
| 76 |
+
64 H23 23.8794 17.3523 24.1803 H 1 197 0.0561
|
| 77 |
+
65 H24 22.7523 15.0935 23.8284 H 1 197 0.0609
|
| 78 |
+
66 H25 19.7320 17.1118 21.3892 H 1 197 0.0609
|
| 79 |
+
67 H26 20.8619 19.3507 21.7064 H 1 197 0.0561
|
| 80 |
+
68 H27 22.2530 13.5446 22.1402 H 1 197 0.0615
|
| 81 |
+
69 H28 21.0374 11.4117 21.5995 H 1 197 0.0615
|
| 82 |
+
70 H29 18.5317 11.4686 21.4147 H 1 197 0.0610
|
| 83 |
+
71 H30 17.2275 13.5904 21.8772 H 1 197 0.0615
|
| 84 |
+
72 H31 18.4793 15.7006 22.3433 H 1 197 0.0615
|
| 85 |
+
73 H32 15.2516 24.6680 18.4578 H 1 197 0.0729
|
| 86 |
+
74 H33 15.1906 25.2621 16.7637 H 1 197 0.0729
|
| 87 |
+
75 H34 15.0817 27.3527 17.6302 H 1 197 0.2128
|
| 88 |
+
@<TRIPOS>BOND
|
| 89 |
+
1 1 2 ar
|
| 90 |
+
2 1 6 ar
|
| 91 |
+
3 2 3 ar
|
| 92 |
+
4 3 4 ar
|
| 93 |
+
5 3 37 1
|
| 94 |
+
6 4 5 ar
|
| 95 |
+
7 4 40 1
|
| 96 |
+
8 5 6 ar
|
| 97 |
+
9 6 7 1
|
| 98 |
+
10 7 8 1
|
| 99 |
+
11 8 9 1
|
| 100 |
+
12 8 11 1
|
| 101 |
+
13 9 10 am
|
| 102 |
+
14 9 15 2
|
| 103 |
+
15 10 16 1
|
| 104 |
+
16 11 12 am
|
| 105 |
+
17 12 13 1
|
| 106 |
+
18 12 14 2
|
| 107 |
+
19 16 17 1
|
| 108 |
+
20 16 22 1
|
| 109 |
+
21 17 18 1
|
| 110 |
+
22 18 19 1
|
| 111 |
+
23 19 20 1
|
| 112 |
+
24 20 21 1
|
| 113 |
+
25 21 22 am
|
| 114 |
+
26 21 23 1
|
| 115 |
+
27 22 25 2
|
| 116 |
+
28 23 24 1
|
| 117 |
+
29 24 26 ar
|
| 118 |
+
30 24 30 ar
|
| 119 |
+
31 26 27 ar
|
| 120 |
+
32 27 28 ar
|
| 121 |
+
33 28 29 ar
|
| 122 |
+
34 28 31 1
|
| 123 |
+
35 29 30 ar
|
| 124 |
+
36 31 32 ar
|
| 125 |
+
37 31 36 ar
|
| 126 |
+
38 32 33 ar
|
| 127 |
+
39 33 34 ar
|
| 128 |
+
40 34 35 ar
|
| 129 |
+
41 35 36 ar
|
| 130 |
+
42 37 38 ar
|
| 131 |
+
43 37 39 ar
|
| 132 |
+
44 40 41 1
|
| 133 |
+
45 1 42 1
|
| 134 |
+
46 2 43 1
|
| 135 |
+
47 5 44 1
|
| 136 |
+
48 7 45 1
|
| 137 |
+
49 7 46 1
|
| 138 |
+
50 8 47 1
|
| 139 |
+
51 10 48 1
|
| 140 |
+
52 11 49 1
|
| 141 |
+
53 13 50 1
|
| 142 |
+
54 13 51 1
|
| 143 |
+
55 13 52 1
|
| 144 |
+
56 16 53 1
|
| 145 |
+
57 17 54 1
|
| 146 |
+
58 17 55 1
|
| 147 |
+
59 18 56 1
|
| 148 |
+
60 18 57 1
|
| 149 |
+
61 19 58 1
|
| 150 |
+
62 19 59 1
|
| 151 |
+
63 20 60 1
|
| 152 |
+
64 20 61 1
|
| 153 |
+
65 23 62 1
|
| 154 |
+
66 23 63 1
|
| 155 |
+
67 26 64 1
|
| 156 |
+
68 27 65 1
|
| 157 |
+
69 29 66 1
|
| 158 |
+
70 30 67 1
|
| 159 |
+
71 32 68 1
|
| 160 |
+
72 33 69 1
|
| 161 |
+
73 34 70 1
|
| 162 |
+
74 35 71 1
|
| 163 |
+
75 36 72 1
|
| 164 |
+
76 40 73 1
|
| 165 |
+
77 40 74 1
|
| 166 |
+
78 41 75 1
|
| 167 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 168 |
+
1 197 1
|
| 169 |
+
|
1o4a/1o4a_ligand.sdf
ADDED
|
@@ -0,0 +1,161 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o4a_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
76 79 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
19.7650 25.7160 18.0330 C 0 0 0 0 0
|
| 6 |
+
19.1120 26.4000 16.9760 C 0 0 0 0 0
|
| 7 |
+
17.6760 26.3620 16.8220 C 0 0 0 0 0
|
| 8 |
+
16.9490 25.5680 17.7600 C 0 0 0 0 0
|
| 9 |
+
17.5950 24.9470 18.8810 C 0 0 0 0 0
|
| 10 |
+
18.9910 25.0230 19.0090 C 0 0 0 0 0
|
| 11 |
+
19.6770 24.3670 20.1900 C 0 0 0 0 0
|
| 12 |
+
19.2970 25.0390 21.5160 C 0 0 0 0 0
|
| 13 |
+
20.0570 24.3250 22.5960 C 0 0 0 0 0
|
| 14 |
+
19.3480 23.2980 23.1150 N 0 0 0 0 0
|
| 15 |
+
19.7280 26.4500 21.5740 N 0 0 0 0 0
|
| 16 |
+
18.8770 27.4740 21.6000 C 0 0 0 0 0
|
| 17 |
+
19.6670 28.7800 21.4210 C 0 0 0 0 0
|
| 18 |
+
17.6420 27.4150 21.6070 O 0 0 0 0 0
|
| 19 |
+
21.2110 24.6650 22.9410 O 0 0 0 0 0
|
| 20 |
+
20.0040 22.3290 23.9430 C 0 0 0 0 0
|
| 21 |
+
18.8880 21.4630 24.5380 C 0 0 0 0 0
|
| 22 |
+
19.4240 20.8530 25.8200 C 0 0 0 0 0
|
| 23 |
+
20.5950 19.9080 25.8250 C 0 0 0 0 0
|
| 24 |
+
21.9420 20.4580 25.3400 C 0 0 0 0 0
|
| 25 |
+
22.0390 20.7010 23.8890 N 0 0 0 0 0
|
| 26 |
+
21.1540 21.5130 23.1340 C 0 0 0 0 0
|
| 27 |
+
23.0340 19.8310 23.2040 C 0 0 0 0 0
|
| 28 |
+
22.4410 18.4940 22.9660 C 0 0 0 0 0
|
| 29 |
+
21.1830 21.6180 21.8970 O 0 0 0 0 0
|
| 30 |
+
22.9840 17.2850 23.5730 C 0 0 0 0 0
|
| 31 |
+
22.3530 15.9970 23.3820 C 0 0 0 0 0
|
| 32 |
+
21.1690 15.9800 22.5690 C 0 0 0 0 0
|
| 33 |
+
20.6360 17.1750 21.9840 C 0 0 0 0 0
|
| 34 |
+
21.2650 18.4540 22.1630 C 0 0 0 0 0
|
| 35 |
+
20.4270 14.7220 22.2570 C 0 0 0 0 0
|
| 36 |
+
21.1720 13.5330 22.0600 C 0 0 0 0 0
|
| 37 |
+
20.4940 12.3360 21.7590 C 0 0 0 0 0
|
| 38 |
+
19.0670 12.3760 21.6700 C 0 0 0 0 0
|
| 39 |
+
18.3110 13.5950 21.9110 C 0 0 0 0 0
|
| 40 |
+
19.0090 14.7680 22.1860 C 0 0 0 0 0
|
| 41 |
+
17.0580 27.2100 15.7360 C 0 0 0 0 0
|
| 42 |
+
17.5840 27.4880 14.7200 O 0 0 0 0 0
|
| 43 |
+
15.8570 27.6580 15.8510 O 0 0 0 0 0
|
| 44 |
+
15.5320 25.4910 17.7840 C 0 0 0 0 0
|
| 45 |
+
14.8670 26.6290 18.2070 O 0 0 0 0 0
|
| 46 |
+
20.8530 25.7202 18.0987 H 0 0 0 0 0
|
| 47 |
+
19.7083 26.9684 16.2622 H 0 0 0 0 0
|
| 48 |
+
17.0045 24.4188 19.6296 H 0 0 0 0 0
|
| 49 |
+
20.7546 24.4606 20.0553 H 0 0 0 0 0
|
| 50 |
+
19.3629 23.3241 20.2324 H 0 0 0 0 0
|
| 51 |
+
18.2134 24.9954 21.6253 H 0 0 0 0 0
|
| 52 |
+
18.3508 23.2128 22.9184 H 0 0 0 0 0
|
| 53 |
+
20.7279 26.6505 21.5952 H 0 0 0 0 0
|
| 54 |
+
19.4130 29.2280 20.4604 H 0 0 0 0 0
|
| 55 |
+
19.4114 29.4708 22.2245 H 0 0 0 0 0
|
| 56 |
+
20.7350 28.5642 21.4517 H 0 0 0 0 0
|
| 57 |
+
20.5683 22.7902 24.7535 H 0 0 0 0 0
|
| 58 |
+
18.5942 20.6823 23.8364 H 0 0 0 0 0
|
| 59 |
+
18.0032 22.0660 24.7419 H 0 0 0 0 0
|
| 60 |
+
18.5974 20.2383 26.1763 H 0 0 0 0 0
|
| 61 |
+
19.7874 21.7141 26.3809 H 0 0 0 0 0
|
| 62 |
+
20.3339 19.1098 25.1302 H 0 0 0 0 0
|
| 63 |
+
20.7470 19.6308 26.8682 H 0 0 0 0 0
|
| 64 |
+
22.6914 19.7039 25.5805 H 0 0 0 0 0
|
| 65 |
+
22.0782 21.4233 25.8275 H 0 0 0 0 0
|
| 66 |
+
23.9198 19.7290 23.8310 H 0 0 0 0 0
|
| 67 |
+
23.3130 20.2795 22.2505 H 0 0 0 0 0
|
| 68 |
+
23.8844 17.3527 24.1836 H 0 0 0 0 0
|
| 69 |
+
22.7545 15.0885 23.8309 H 0 0 0 0 0
|
| 70 |
+
19.7270 17.1114 21.3859 H 0 0 0 0 0
|
| 71 |
+
20.8597 19.3557 21.7039 H 0 0 0 0 0
|
| 72 |
+
22.2590 13.5447 22.1406 H 0 0 0 0 0
|
| 73 |
+
21.0404 11.4066 21.5986 H 0 0 0 0 0
|
| 74 |
+
18.5288 11.4636 21.4133 H 0 0 0 0 0
|
| 75 |
+
17.2215 13.5904 21.8771 H 0 0 0 0 0
|
| 76 |
+
18.4763 15.7057 22.3441 H 0 0 0 0 0
|
| 77 |
+
15.4974 27.3919 16.7004 H 0 0 0 0 0
|
| 78 |
+
15.2811 24.7075 18.4990 H 0 0 0 0 0
|
| 79 |
+
15.2183 25.3193 16.7543 H 0 0 0 0 0
|
| 80 |
+
13.9202 26.4715 18.1858 H 0 0 0 0 0
|
| 81 |
+
1 2 4 0 0 0
|
| 82 |
+
1 6 4 0 0 0
|
| 83 |
+
2 3 4 0 0 0
|
| 84 |
+
3 4 4 0 0 0
|
| 85 |
+
3 37 1 0 0 0
|
| 86 |
+
4 5 4 0 0 0
|
| 87 |
+
4 40 1 0 0 0
|
| 88 |
+
5 6 4 0 0 0
|
| 89 |
+
6 7 1 0 0 0
|
| 90 |
+
7 8 1 0 0 0
|
| 91 |
+
8 9 1 0 0 0
|
| 92 |
+
8 11 1 0 0 0
|
| 93 |
+
9 10 1 0 0 0
|
| 94 |
+
9 15 2 0 0 0
|
| 95 |
+
10 16 1 0 0 0
|
| 96 |
+
11 12 1 0 0 0
|
| 97 |
+
12 13 1 0 0 0
|
| 98 |
+
12 14 2 0 0 0
|
| 99 |
+
16 17 1 0 0 0
|
| 100 |
+
16 22 1 0 0 0
|
| 101 |
+
17 18 1 0 0 0
|
| 102 |
+
18 19 1 0 0 0
|
| 103 |
+
19 20 1 0 0 0
|
| 104 |
+
20 21 1 0 0 0
|
| 105 |
+
21 22 1 0 0 0
|
| 106 |
+
21 23 1 0 0 0
|
| 107 |
+
22 25 2 0 0 0
|
| 108 |
+
23 24 1 0 0 0
|
| 109 |
+
24 26 4 0 0 0
|
| 110 |
+
24 30 4 0 0 0
|
| 111 |
+
26 27 4 0 0 0
|
| 112 |
+
27 28 4 0 0 0
|
| 113 |
+
28 29 4 0 0 0
|
| 114 |
+
28 31 1 0 0 0
|
| 115 |
+
29 30 4 0 0 0
|
| 116 |
+
31 32 4 0 0 0
|
| 117 |
+
31 36 4 0 0 0
|
| 118 |
+
32 33 4 0 0 0
|
| 119 |
+
33 34 4 0 0 0
|
| 120 |
+
34 35 4 0 0 0
|
| 121 |
+
35 36 4 0 0 0
|
| 122 |
+
37 38 2 0 0 0
|
| 123 |
+
37 39 1 0 0 0
|
| 124 |
+
40 41 1 0 0 0
|
| 125 |
+
1 42 1 0 0 0
|
| 126 |
+
2 43 1 0 0 0
|
| 127 |
+
5 44 1 0 0 0
|
| 128 |
+
7 45 1 0 0 0
|
| 129 |
+
7 46 1 0 0 0
|
| 130 |
+
8 47 1 0 0 0
|
| 131 |
+
10 48 1 0 0 0
|
| 132 |
+
11 49 1 0 0 0
|
| 133 |
+
13 50 1 0 0 0
|
| 134 |
+
13 51 1 0 0 0
|
| 135 |
+
13 52 1 0 0 0
|
| 136 |
+
16 53 1 0 0 0
|
| 137 |
+
17 54 1 0 0 0
|
| 138 |
+
17 55 1 0 0 0
|
| 139 |
+
18 56 1 0 0 0
|
| 140 |
+
18 57 1 0 0 0
|
| 141 |
+
19 58 1 0 0 0
|
| 142 |
+
19 59 1 0 0 0
|
| 143 |
+
20 60 1 0 0 0
|
| 144 |
+
20 61 1 0 0 0
|
| 145 |
+
23 62 1 0 0 0
|
| 146 |
+
23 63 1 0 0 0
|
| 147 |
+
26 64 1 0 0 0
|
| 148 |
+
27 65 1 0 0 0
|
| 149 |
+
29 66 1 0 0 0
|
| 150 |
+
30 67 1 0 0 0
|
| 151 |
+
32 68 1 0 0 0
|
| 152 |
+
33 69 1 0 0 0
|
| 153 |
+
34 70 1 0 0 0
|
| 154 |
+
35 71 1 0 0 0
|
| 155 |
+
36 72 1 0 0 0
|
| 156 |
+
39 73 1 0 0 0
|
| 157 |
+
40 74 1 0 0 0
|
| 158 |
+
40 75 1 0 0 0
|
| 159 |
+
41 76 1 0 0 0
|
| 160 |
+
M END
|
| 161 |
+
$$$$
|
1o4a/1o4a_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,857 @@
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| 1 |
+
ATOM 1 C SER A 1 2.061 16.344 6.714 1.00 85.22 C
|
| 2 |
+
ATOM 2 CA SER A 1 1.775 15.918 5.277 1.00 83.91 C
|
| 3 |
+
ATOM 3 CB SER A 1 0.922 16.980 4.583 1.00 76.30 C
|
| 4 |
+
ATOM 4 N SER A 1 1.112 14.619 5.233 1.00 81.15 N
|
| 5 |
+
ATOM 5 O SER A 1 1.249 16.108 7.611 1.00 79.91 O
|
| 6 |
+
ATOM 6 OG SER A 1 1.483 18.270 4.756 1.00 58.82 O
|
| 7 |
+
ATOM 7 C ILE A 2 2.692 18.256 8.903 1.00 89.89 C
|
| 8 |
+
ATOM 8 CA ILE A 2 3.669 17.206 8.380 1.00 89.54 C
|
| 9 |
+
ATOM 9 CB ILE A 2 5.107 17.772 8.370 1.00 85.75 C
|
| 10 |
+
ATOM 10 CD1 ILE A 2 7.107 18.199 9.913 1.00 66.44 C
|
| 11 |
+
ATOM 11 CG1 ILE A 2 5.602 18.001 9.803 1.00 68.81 C
|
| 12 |
+
ATOM 12 CG2 ILE A 2 5.172 19.066 7.555 1.00 69.00 C
|
| 13 |
+
ATOM 13 N ILE A 2 3.258 16.768 7.051 1.00 87.85 N
|
| 14 |
+
ATOM 14 O ILE A 2 2.466 18.357 10.112 1.00 88.71 O
|
| 15 |
+
ATOM 15 C GLN A 3 -0.130 19.520 9.047 1.00 89.59 C
|
| 16 |
+
ATOM 16 CA GLN A 3 1.112 20.060 8.345 1.00 89.66 C
|
| 17 |
+
ATOM 17 CB GLN A 3 0.710 20.840 7.093 1.00 85.50 C
|
| 18 |
+
ATOM 18 CD GLN A 3 1.449 22.325 5.180 1.00 68.90 C
|
| 19 |
+
ATOM 19 CG GLN A 3 1.850 21.637 6.472 1.00 73.15 C
|
| 20 |
+
ATOM 20 N GLN A 3 2.034 18.981 8.002 1.00 88.13 N
|
| 21 |
+
ATOM 21 NE2 GLN A 3 2.342 23.153 4.648 1.00 60.38 N
|
| 22 |
+
ATOM 22 O GLN A 3 -0.824 20.260 9.748 1.00 87.90 O
|
| 23 |
+
ATOM 23 OE1 GLN A 3 0.348 22.114 4.664 1.00 70.01 O
|
| 24 |
+
ATOM 24 C ALA A 4 -1.325 17.246 10.871 1.00 91.76 C
|
| 25 |
+
ATOM 25 CA ALA A 4 -1.569 17.688 9.431 1.00 91.67 C
|
| 26 |
+
ATOM 26 CB ALA A 4 -2.043 16.507 8.589 1.00 89.68 C
|
| 27 |
+
ATOM 27 N ALA A 4 -0.365 18.276 8.852 1.00 91.42 N
|
| 28 |
+
ATOM 28 O ALA A 4 -2.266 16.893 11.587 1.00 90.63 O
|
| 29 |
+
ATOM 29 C GLU A 5 -0.105 17.826 13.577 1.00 94.39 C
|
| 30 |
+
ATOM 30 CA GLU A 5 0.255 16.766 12.542 1.00 94.54 C
|
| 31 |
+
ATOM 31 CB GLU A 5 1.742 16.416 12.641 1.00 93.84 C
|
| 32 |
+
ATOM 32 CD GLU A 5 1.580 13.947 12.068 1.00 87.69 C
|
| 33 |
+
ATOM 33 CG GLU A 5 2.176 15.297 11.705 1.00 91.23 C
|
| 34 |
+
ATOM 34 N GLU A 5 -0.077 17.212 11.192 1.00 94.21 N
|
| 35 |
+
ATOM 35 O GLU A 5 0.199 19.007 13.398 1.00 93.72 O
|
| 36 |
+
ATOM 36 OE1 GLU A 5 1.183 13.753 13.240 1.00 87.69 O
|
| 37 |
+
ATOM 37 OE2 GLU A 5 1.510 13.074 11.174 1.00 87.92 O
|
| 38 |
+
ATOM 38 C GLU A 6 0.062 18.954 16.457 1.00 94.77 C
|
| 39 |
+
ATOM 39 CA GLU A 6 -1.139 18.284 15.797 1.00 94.58 C
|
| 40 |
+
ATOM 40 CB GLU A 6 -1.964 17.531 16.844 1.00 93.02 C
|
| 41 |
+
ATOM 41 CD GLU A 6 -4.144 16.352 17.401 1.00 77.11 C
|
| 42 |
+
ATOM 42 CG GLU A 6 -3.319 17.059 16.338 1.00 82.90 C
|
| 43 |
+
ATOM 43 N GLU A 6 -0.719 17.379 14.731 1.00 94.47 N
|
| 44 |
+
ATOM 44 O GLU A 6 -0.036 20.088 16.930 1.00 94.21 O
|
| 45 |
+
ATOM 45 OE1 GLU A 6 -3.582 15.976 18.454 1.00 75.22 O
|
| 46 |
+
ATOM 46 OE2 GLU A 6 -5.362 16.171 17.178 1.00 72.37 O
|
| 47 |
+
ATOM 47 C TRP A 7 3.133 19.721 16.289 1.00 95.23 C
|
| 48 |
+
ATOM 48 CA TRP A 7 2.346 18.765 17.179 1.00 95.67 C
|
| 49 |
+
ATOM 49 CB TRP A 7 3.239 17.598 17.611 1.00 95.13 C
|
| 50 |
+
ATOM 50 CD1 TRP A 7 2.777 15.335 16.491 1.00 88.42 C
|
| 51 |
+
ATOM 51 CD2 TRP A 7 4.284 16.603 15.425 1.00 89.54 C
|
| 52 |
+
ATOM 52 CE2 TRP A 7 4.125 15.395 14.712 1.00 91.28 C
|
| 53 |
+
ATOM 53 CE3 TRP A 7 5.184 17.562 14.942 1.00 91.76 C
|
| 54 |
+
ATOM 54 CG TRP A 7 3.413 16.543 16.559 1.00 93.21 C
|
| 55 |
+
ATOM 55 CH2 TRP A 7 5.708 16.075 13.090 1.00 89.97 C
|
| 56 |
+
ATOM 56 CZ2 TRP A 7 4.834 15.120 13.540 1.00 91.27 C
|
| 57 |
+
ATOM 57 CZ3 TRP A 7 5.889 17.287 13.776 1.00 90.84 C
|
| 58 |
+
ATOM 58 N TRP A 7 1.156 18.274 16.493 1.00 95.06 N
|
| 59 |
+
ATOM 59 NE1 TRP A 7 3.202 14.638 15.383 1.00 92.85 N
|
| 60 |
+
ATOM 60 O TRP A 7 4.137 20.295 16.718 1.00 94.18 O
|
| 61 |
+
ATOM 61 C TYR A 8 2.903 22.220 14.224 1.00 94.67 C
|
| 62 |
+
ATOM 62 CA TYR A 8 3.490 20.816 14.145 1.00 95.19 C
|
| 63 |
+
ATOM 63 CB TYR A 8 3.431 20.306 12.702 1.00 94.67 C
|
| 64 |
+
ATOM 64 CD1 TYR A 8 5.510 21.298 11.665 1.00 90.57 C
|
| 65 |
+
ATOM 65 CD2 TYR A 8 3.384 21.980 10.816 1.00 90.32 C
|
| 66 |
+
ATOM 66 CE1 TYR A 8 6.149 22.131 10.755 1.00 90.41 C
|
| 67 |
+
ATOM 67 CE2 TYR A 8 4.013 22.818 9.901 1.00 90.56 C
|
| 68 |
+
ATOM 68 CG TYR A 8 4.120 21.211 11.710 1.00 93.40 C
|
| 69 |
+
ATOM 69 CZ TYR A 8 5.393 22.886 9.877 1.00 89.74 C
|
| 70 |
+
ATOM 70 N TYR A 8 2.784 19.906 15.040 1.00 95.11 N
|
| 71 |
+
ATOM 71 O TYR A 8 1.741 22.435 13.867 1.00 93.59 O
|
| 72 |
+
ATOM 72 OH TYR A 8 6.021 23.713 8.972 1.00 83.46 O
|
| 73 |
+
ATOM 73 C PHE A 9 3.685 25.497 13.824 1.00 92.90 C
|
| 74 |
+
ATOM 74 CA PHE A 9 3.197 24.537 14.901 1.00 93.94 C
|
| 75 |
+
ATOM 75 CB PHE A 9 3.644 25.025 16.282 1.00 93.57 C
|
| 76 |
+
ATOM 76 CD1 PHE A 9 2.141 25.453 18.253 1.00 90.80 C
|
| 77 |
+
ATOM 77 CD2 PHE A 9 2.574 23.187 17.622 1.00 90.52 C
|
| 78 |
+
ATOM 78 CE1 PHE A 9 1.330 25.012 19.297 1.00 90.18 C
|
| 79 |
+
ATOM 79 CE2 PHE A 9 1.765 22.739 18.663 1.00 90.64 C
|
| 80 |
+
ATOM 80 CG PHE A 9 2.769 24.546 17.409 1.00 92.96 C
|
| 81 |
+
ATOM 81 CZ PHE A 9 1.145 23.652 19.499 1.00 89.86 C
|
| 82 |
+
ATOM 82 N PHE A 9 3.687 23.186 14.652 1.00 94.07 N
|
| 83 |
+
ATOM 83 O PHE A 9 3.349 26.684 13.844 1.00 90.99 O
|
| 84 |
+
ATOM 84 C GLY A 10 5.880 26.882 12.209 1.00 92.92 C
|
| 85 |
+
ATOM 85 CA GLY A 10 4.935 25.771 11.793 1.00 92.96 C
|
| 86 |
+
ATOM 86 N GLY A 10 4.475 24.962 12.910 1.00 93.21 N
|
| 87 |
+
ATOM 87 O GLY A 10 6.846 26.642 12.937 1.00 91.80 O
|
| 88 |
+
ATOM 88 C LYS A 11 6.139 30.008 13.203 1.00 91.59 C
|
| 89 |
+
ATOM 89 CA LYS A 11 6.495 29.256 11.924 1.00 92.09 C
|
| 90 |
+
ATOM 90 CB LYS A 11 6.466 30.210 10.729 1.00 90.46 C
|
| 91 |
+
ATOM 91 CD LYS A 11 7.020 30.626 8.309 1.00 79.77 C
|
| 92 |
+
ATOM 92 CE LYS A 11 7.541 30.018 7.014 1.00 73.45 C
|
| 93 |
+
ATOM 93 CG LYS A 11 7.039 29.617 9.451 1.00 84.14 C
|
| 94 |
+
ATOM 94 N LYS A 11 5.588 28.132 11.705 1.00 92.20 N
|
| 95 |
+
ATOM 95 NZ LYS A 11 7.478 30.989 5.882 1.00 63.07 N
|
| 96 |
+
ATOM 96 O LYS A 11 5.381 30.980 13.168 1.00 89.78 O
|
| 97 |
+
ATOM 97 C ILE A 12 7.683 30.471 16.157 1.00 92.69 C
|
| 98 |
+
ATOM 98 CA ILE A 12 6.296 30.252 15.557 1.00 92.74 C
|
| 99 |
+
ATOM 99 CB ILE A 12 5.379 29.535 16.572 1.00 91.92 C
|
| 100 |
+
ATOM 100 CD1 ILE A 12 5.413 27.642 18.298 1.00 85.36 C
|
| 101 |
+
ATOM 101 CG1 ILE A 12 6.007 28.210 17.017 1.00 89.02 C
|
| 102 |
+
ATOM 102 CG2 ILE A 12 3.986 29.308 15.976 1.00 88.88 C
|
| 103 |
+
ATOM 103 N ILE A 12 6.410 29.497 14.314 1.00 92.83 N
|
| 104 |
+
ATOM 104 O ILE A 12 8.588 29.658 15.955 1.00 91.77 O
|
| 105 |
+
ATOM 105 C THR A 13 9.469 31.081 18.653 1.00 92.81 C
|
| 106 |
+
ATOM 106 CA THR A 13 9.164 31.946 17.433 1.00 92.43 C
|
| 107 |
+
ATOM 107 CB THR A 13 9.205 33.433 17.832 1.00 91.32 C
|
| 108 |
+
ATOM 108 CG2 THR A 13 8.835 34.328 16.653 1.00 85.06 C
|
| 109 |
+
ATOM 109 N THR A 13 7.872 31.589 16.856 1.00 92.27 N
|
| 110 |
+
ATOM 110 O THR A 13 8.565 30.485 19.241 1.00 92.35 O
|
| 111 |
+
ATOM 111 OG1 THR A 13 8.278 33.661 18.900 1.00 85.72 O
|
| 112 |
+
ATOM 112 C ARG A 14 10.443 30.927 21.350 1.00 92.34 C
|
| 113 |
+
ATOM 113 CA ARG A 14 11.178 30.374 20.134 1.00 92.50 C
|
| 114 |
+
ATOM 114 CB ARG A 14 12.688 30.539 20.314 1.00 91.16 C
|
| 115 |
+
ATOM 115 CD ARG A 14 14.746 30.019 21.670 1.00 82.90 C
|
| 116 |
+
ATOM 116 CG ARG A 14 13.233 29.888 21.576 1.00 85.48 C
|
| 117 |
+
ATOM 117 CZ ARG A 14 16.125 28.405 22.939 1.00 75.41 C
|
| 118 |
+
ATOM 118 N ARG A 14 10.733 31.030 18.909 1.00 92.44 N
|
| 119 |
+
ATOM 119 NE ARG A 14 15.264 29.418 22.897 1.00 79.14 N
|
| 120 |
+
ATOM 120 NH1 ARG A 14 16.584 27.857 21.821 1.00 66.66 N
|
| 121 |
+
ATOM 121 NH2 ARG A 14 16.531 27.938 24.111 1.00 64.94 N
|
| 122 |
+
ATOM 122 O ARG A 14 9.978 30.165 22.200 1.00 91.51 O
|
| 123 |
+
ATOM 123 C ARG A 15 8.191 32.468 22.691 1.00 92.68 C
|
| 124 |
+
ATOM 124 CA ARG A 15 9.663 32.853 22.598 1.00 92.43 C
|
| 125 |
+
ATOM 125 CB ARG A 15 9.801 34.372 22.479 1.00 90.72 C
|
| 126 |
+
ATOM 126 CD ARG A 15 9.529 36.633 23.555 1.00 76.04 C
|
| 127 |
+
ATOM 127 CG ARG A 15 9.321 35.132 23.705 1.00 80.65 C
|
| 128 |
+
ATOM 128 CZ ARG A 15 9.146 38.678 24.891 1.00 66.28 C
|
| 129 |
+
ATOM 129 N ARG A 15 10.309 32.189 21.470 1.00 92.45 N
|
| 130 |
+
ATOM 130 NE ARG A 15 9.034 37.364 24.718 1.00 70.24 N
|
| 131 |
+
ATOM 131 NH1 ARG A 15 9.742 39.434 23.976 1.00 53.08 N
|
| 132 |
+
ATOM 132 NH2 ARG A 15 8.659 39.242 25.988 1.00 48.32 N
|
| 133 |
+
ATOM 133 O ARG A 15 7.672 32.236 23.784 1.00 91.98 O
|
| 134 |
+
ATOM 134 C GLU A 16 5.910 30.623 21.967 1.00 93.19 C
|
| 135 |
+
ATOM 135 CA GLU A 16 6.073 32.086 21.564 1.00 92.82 C
|
| 136 |
+
ATOM 136 CB GLU A 16 5.455 32.322 20.183 1.00 91.23 C
|
| 137 |
+
ATOM 137 CD GLU A 16 3.111 32.741 21.068 1.00 75.89 C
|
| 138 |
+
ATOM 138 CG GLU A 16 3.981 31.958 20.097 1.00 81.51 C
|
| 139 |
+
ATOM 139 N GLU A 16 7.477 32.484 21.573 1.00 92.89 N
|
| 140 |
+
ATOM 140 O GLU A 16 4.986 30.277 22.705 1.00 92.54 O
|
| 141 |
+
ATOM 141 OE1 GLU A 16 3.619 33.693 21.705 1.00 71.01 O
|
| 142 |
+
ATOM 142 OE2 GLU A 16 1.914 32.400 21.194 1.00 68.99 O
|
| 143 |
+
ATOM 143 C SER A 17 6.980 28.238 23.394 1.00 93.59 C
|
| 144 |
+
ATOM 144 CA SER A 17 6.799 28.389 21.888 1.00 93.84 C
|
| 145 |
+
ATOM 145 CB SER A 17 7.867 27.577 21.154 1.00 92.99 C
|
| 146 |
+
ATOM 146 N SER A 17 6.857 29.791 21.486 1.00 93.68 N
|
| 147 |
+
ATOM 147 O SER A 17 6.296 27.432 24.029 1.00 92.76 O
|
| 148 |
+
ATOM 148 OG SER A 17 9.164 27.925 21.606 1.00 83.23 O
|
| 149 |
+
ATOM 149 C GLU A 18 6.823 29.383 26.168 1.00 92.19 C
|
| 150 |
+
ATOM 150 CA GLU A 18 8.063 28.920 25.409 1.00 92.67 C
|
| 151 |
+
ATOM 151 CB GLU A 18 9.270 29.777 25.800 1.00 91.82 C
|
| 152 |
+
ATOM 152 CD GLU A 18 11.782 30.116 25.635 1.00 86.95 C
|
| 153 |
+
ATOM 153 CG GLU A 18 10.606 29.186 25.376 1.00 88.89 C
|
| 154 |
+
ATOM 154 N GLU A 18 7.847 28.965 23.966 1.00 92.77 N
|
| 155 |
+
ATOM 155 O GLU A 18 6.438 28.775 27.169 1.00 91.14 O
|
| 156 |
+
ATOM 156 OE1 GLU A 18 11.558 31.282 26.031 1.00 84.96 O
|
| 157 |
+
ATOM 157 OE2 GLU A 18 12.936 29.674 25.439 1.00 84.89 O
|
| 158 |
+
ATOM 158 C ARG A 19 3.934 29.864 26.397 1.00 91.52 C
|
| 159 |
+
ATOM 159 CA ARG A 19 5.016 30.939 26.353 1.00 91.53 C
|
| 160 |
+
ATOM 160 CB ARG A 19 4.494 32.177 25.621 1.00 90.27 C
|
| 161 |
+
ATOM 161 CD ARG A 19 2.760 34.000 25.490 1.00 79.29 C
|
| 162 |
+
ATOM 162 CG ARG A 19 3.350 32.880 26.336 1.00 83.74 C
|
| 163 |
+
ATOM 163 CZ ARG A 19 0.869 32.972 24.273 1.00 70.36 C
|
| 164 |
+
ATOM 164 N ARG A 19 6.228 30.438 25.715 1.00 91.86 N
|
| 165 |
+
ATOM 165 NE ARG A 19 2.097 33.481 24.297 1.00 73.24 N
|
| 166 |
+
ATOM 166 NH1 ARG A 19 0.143 32.901 25.383 1.00 54.77 N
|
| 167 |
+
ATOM 167 NH2 ARG A 19 0.362 32.529 23.131 1.00 50.28 N
|
| 168 |
+
ATOM 168 O ARG A 19 3.262 29.693 27.416 1.00 90.54 O
|
| 169 |
+
ATOM 169 C LEU A 20 3.121 26.878 26.163 1.00 92.33 C
|
| 170 |
+
ATOM 170 CA LEU A 20 2.745 28.068 25.286 1.00 92.39 C
|
| 171 |
+
ATOM 171 CB LEU A 20 2.561 27.610 23.837 1.00 91.78 C
|
| 172 |
+
ATOM 172 CD1 LEU A 20 2.042 28.129 21.440 1.00 87.10 C
|
| 173 |
+
ATOM 173 CD2 LEU A 20 0.495 28.914 23.254 1.00 86.83 C
|
| 174 |
+
ATOM 174 CG LEU A 20 1.945 28.630 22.877 1.00 89.83 C
|
| 175 |
+
ATOM 175 N LEU A 20 3.759 29.113 25.366 1.00 92.38 N
|
| 176 |
+
ATOM 176 O LEU A 20 2.272 26.328 26.869 1.00 91.58 O
|
| 177 |
+
ATOM 177 C LEU A 21 4.949 25.525 28.339 1.00 91.89 C
|
| 178 |
+
ATOM 178 CA LEU A 21 4.816 25.313 26.835 1.00 92.82 C
|
| 179 |
+
ATOM 179 CB LEU A 21 6.152 24.840 26.255 1.00 92.50 C
|
| 180 |
+
ATOM 180 CD1 LEU A 21 7.494 24.078 24.279 1.00 90.87 C
|
| 181 |
+
ATOM 181 CD2 LEU A 21 5.455 22.793 24.981 1.00 90.61 C
|
| 182 |
+
ATOM 182 CG LEU A 21 6.095 24.174 24.879 1.00 92.32 C
|
| 183 |
+
ATOM 183 N LEU A 21 4.377 26.538 26.175 1.00 92.77 N
|
| 184 |
+
ATOM 184 O LEU A 21 4.869 24.568 29.114 1.00 90.34 O
|
| 185 |
+
ATOM 185 C LEU A 22 4.056 27.258 30.886 1.00 88.51 C
|
| 186 |
+
ATOM 186 CA LEU A 22 5.389 27.047 30.176 1.00 89.73 C
|
| 187 |
+
ATOM 187 CB LEU A 22 6.277 28.280 30.356 1.00 88.68 C
|
| 188 |
+
ATOM 188 CD1 LEU A 22 8.474 29.454 30.066 1.00 82.98 C
|
| 189 |
+
ATOM 189 CD2 LEU A 22 8.420 27.083 30.886 1.00 82.68 C
|
| 190 |
+
ATOM 190 CG LEU A 22 7.751 28.113 29.982 1.00 86.57 C
|
| 191 |
+
ATOM 191 N LEU A 22 5.184 26.766 28.759 1.00 90.44 N
|
| 192 |
+
ATOM 192 O LEU A 22 4.026 27.568 32.079 1.00 85.81 O
|
| 193 |
+
ATOM 193 C ASN A 23 1.671 25.968 31.974 1.00 86.64 C
|
| 194 |
+
ATOM 194 CA ASN A 23 1.707 27.028 30.876 1.00 86.66 C
|
| 195 |
+
ATOM 195 CB ASN A 23 0.563 26.804 29.885 1.00 84.81 C
|
| 196 |
+
ATOM 196 CG ASN A 23 -0.802 26.998 30.515 1.00 77.86 C
|
| 197 |
+
ATOM 197 N ASN A 23 2.991 27.037 30.184 1.00 87.67 N
|
| 198 |
+
ATOM 198 ND2 ASN A 23 -1.774 27.408 29.709 1.00 69.75 N
|
| 199 |
+
ATOM 199 O ASN A 23 2.021 24.812 31.738 1.00 84.43 O
|
| 200 |
+
ATOM 200 OD1 ASN A 23 -0.981 26.781 31.716 1.00 71.65 O
|
| 201 |
+
ATOM 201 C ALA A 24 0.589 24.214 34.224 1.00 81.79 C
|
| 202 |
+
ATOM 202 CA ALA A 24 1.424 25.480 34.402 1.00 81.13 C
|
| 203 |
+
ATOM 203 CB ALA A 24 0.962 26.250 35.636 1.00 76.17 C
|
| 204 |
+
ATOM 204 N ALA A 24 1.350 26.328 33.214 1.00 81.25 N
|
| 205 |
+
ATOM 205 O ALA A 24 0.861 23.191 34.856 1.00 78.71 O
|
| 206 |
+
ATOM 206 C GLU A 25 -0.540 21.955 32.370 1.00 85.58 C
|
| 207 |
+
ATOM 207 CA GLU A 25 -1.202 23.018 33.243 1.00 84.22 C
|
| 208 |
+
ATOM 208 CB GLU A 25 -2.535 23.449 32.627 1.00 80.56 C
|
| 209 |
+
ATOM 209 CD GLU A 25 -4.736 24.675 32.953 1.00 68.90 C
|
| 210 |
+
ATOM 210 CG GLU A 25 -3.369 24.346 33.530 1.00 72.18 C
|
| 211 |
+
ATOM 211 N GLU A 25 -0.326 24.171 33.426 1.00 84.20 N
|
| 212 |
+
ATOM 212 O GLU A 25 -1.002 20.813 32.316 1.00 83.66 O
|
| 213 |
+
ATOM 213 OE1 GLU A 25 -4.973 24.393 31.756 1.00 66.64 O
|
| 214 |
+
ATOM 214 OE2 GLU A 25 -5.577 25.221 33.702 1.00 62.00 O
|
| 215 |
+
ATOM 215 C ASN A 26 2.142 20.458 31.690 1.00 86.73 C
|
| 216 |
+
ATOM 216 CA ASN A 26 1.243 21.396 30.889 1.00 87.54 C
|
| 217 |
+
ATOM 217 CB ASN A 26 2.053 22.111 29.806 1.00 86.35 C
|
| 218 |
+
ATOM 218 CG ASN A 26 1.176 22.761 28.754 1.00 85.68 C
|
| 219 |
+
ATOM 219 N ASN A 26 0.574 22.364 31.752 1.00 87.06 N
|
| 220 |
+
ATOM 220 ND2 ASN A 26 1.715 23.760 28.067 1.00 84.98 N
|
| 221 |
+
ATOM 221 O ASN A 26 2.997 20.913 32.453 1.00 84.44 O
|
| 222 |
+
ATOM 222 OD1 ASN A 26 0.022 22.369 28.561 1.00 84.86 O
|
| 223 |
+
ATOM 223 C PRO A 27 4.138 18.262 31.628 1.00 89.49 C
|
| 224 |
+
ATOM 224 CA PRO A 27 2.744 18.261 32.251 1.00 89.06 C
|
| 225 |
+
ATOM 225 CB PRO A 27 2.063 16.902 32.063 1.00 87.85 C
|
| 226 |
+
ATOM 226 CD PRO A 27 0.834 18.432 30.627 1.00 84.81 C
|
| 227 |
+
ATOM 227 CG PRO A 27 1.327 17.020 30.767 1.00 85.25 C
|
| 228 |
+
ATOM 228 N PRO A 27 1.828 19.192 31.589 1.00 88.84 N
|
| 229 |
+
ATOM 229 O PRO A 27 4.323 18.771 30.520 1.00 88.88 O
|
| 230 |
+
ATOM 230 C ARG A 28 6.318 16.631 30.650 1.00 91.12 C
|
| 231 |
+
ATOM 231 CA ARG A 28 6.368 17.512 31.894 1.00 90.37 C
|
| 232 |
+
ATOM 232 CB ARG A 28 7.223 16.846 32.974 1.00 88.82 C
|
| 233 |
+
ATOM 233 CD ARG A 28 9.511 16.127 33.747 1.00 80.30 C
|
| 234 |
+
ATOM 234 CG ARG A 28 8.702 16.773 32.629 1.00 82.92 C
|
| 235 |
+
ATOM 235 CZ ARG A 28 11.849 15.401 34.093 1.00 72.79 C
|
| 236 |
+
ATOM 236 N ARG A 28 5.025 17.782 32.398 1.00 90.02 N
|
| 237 |
+
ATOM 237 NE ARG A 28 10.939 16.125 33.446 1.00 75.19 N
|
| 238 |
+
ATOM 238 NH1 ARG A 28 11.494 14.605 35.095 1.00 61.86 N
|
| 239 |
+
ATOM 239 NH2 ARG A 28 13.123 15.474 33.736 1.00 58.91 N
|
| 240 |
+
ATOM 240 O ARG A 28 5.535 15.681 30.587 1.00 90.63 O
|
| 241 |
+
ATOM 241 C GLY A 29 6.208 16.832 27.299 1.00 93.38 C
|
| 242 |
+
ATOM 242 CA GLY A 29 7.167 16.307 28.350 1.00 93.01 C
|
| 243 |
+
ATOM 243 N GLY A 29 7.136 17.073 29.586 1.00 92.43 N
|
| 244 |
+
ATOM 244 O GLY A 29 6.111 16.272 26.206 1.00 92.93 O
|
| 245 |
+
ATOM 245 C THR A 30 5.556 19.151 25.530 1.00 94.81 C
|
| 246 |
+
ATOM 246 CA THR A 30 4.657 18.577 26.622 1.00 94.50 C
|
| 247 |
+
ATOM 247 CB THR A 30 3.799 19.704 27.228 1.00 93.68 C
|
| 248 |
+
ATOM 248 CG2 THR A 30 2.949 20.383 26.159 1.00 90.13 C
|
| 249 |
+
ATOM 249 N THR A 30 5.451 17.907 27.646 1.00 94.21 N
|
| 250 |
+
ATOM 250 O THR A 30 6.598 19.742 25.823 1.00 94.61 O
|
| 251 |
+
ATOM 251 OG1 THR A 30 2.936 19.153 28.231 1.00 89.03 O
|
| 252 |
+
ATOM 252 C PHE A 31 5.430 19.882 22.000 1.00 95.70 C
|
| 253 |
+
ATOM 253 CA PHE A 31 6.130 19.313 23.227 1.00 95.79 C
|
| 254 |
+
ATOM 254 CB PHE A 31 6.941 18.072 22.840 1.00 95.60 C
|
| 255 |
+
ATOM 255 CD1 PHE A 31 5.357 16.119 22.745 1.00 94.32 C
|
| 256 |
+
ATOM 256 CD2 PHE A 31 6.201 17.002 20.690 1.00 94.05 C
|
| 257 |
+
ATOM 257 CE1 PHE A 31 4.624 15.167 22.041 1.00 93.52 C
|
| 258 |
+
ATOM 258 CE2 PHE A 31 5.472 16.054 19.979 1.00 93.70 C
|
| 259 |
+
ATOM 259 CG PHE A 31 6.151 17.044 22.077 1.00 95.18 C
|
| 260 |
+
ATOM 260 CZ PHE A 31 4.685 15.136 20.656 1.00 93.00 C
|
| 261 |
+
ATOM 261 N PHE A 31 5.165 18.991 24.272 1.00 95.58 N
|
| 262 |
+
ATOM 262 O PHE A 31 4.215 19.730 21.845 1.00 95.41 O
|
| 263 |
+
ATOM 263 C LEU A 32 6.931 20.921 18.839 1.00 95.65 C
|
| 264 |
+
ATOM 264 CA LEU A 32 5.727 20.858 19.773 1.00 95.65 C
|
| 265 |
+
ATOM 265 CB LEU A 32 5.030 22.220 19.819 1.00 95.12 C
|
| 266 |
+
ATOM 266 CD1 LEU A 32 6.799 23.925 19.320 1.00 87.49 C
|
| 267 |
+
ATOM 267 CD2 LEU A 32 4.929 24.484 20.898 1.00 87.05 C
|
| 268 |
+
ATOM 268 CG LEU A 32 5.849 23.382 20.382 1.00 92.72 C
|
| 269 |
+
ATOM 269 N LEU A 32 6.130 20.444 21.113 1.00 95.56 N
|
| 270 |
+
ATOM 270 O LEU A 32 8.075 20.962 19.297 1.00 95.34 O
|
| 271 |
+
ATOM 271 C VAL A 33 7.449 22.253 15.756 1.00 95.47 C
|
| 272 |
+
ATOM 272 CA VAL A 33 7.707 20.977 16.555 1.00 95.77 C
|
| 273 |
+
ATOM 273 CB VAL A 33 7.729 19.753 15.613 1.00 95.29 C
|
| 274 |
+
ATOM 274 CG1 VAL A 33 8.699 19.980 14.456 1.00 92.94 C
|
| 275 |
+
ATOM 275 CG2 VAL A 33 8.103 18.491 16.388 1.00 92.62 C
|
| 276 |
+
ATOM 276 N VAL A 33 6.696 20.835 17.597 1.00 95.78 N
|
| 277 |
+
ATOM 277 O VAL A 33 6.315 22.519 15.349 1.00 94.82 O
|
| 278 |
+
ATOM 278 C ARG A 34 9.483 24.418 13.808 1.00 94.29 C
|
| 279 |
+
ATOM 279 CA ARG A 34 8.362 24.269 14.830 1.00 94.52 C
|
| 280 |
+
ATOM 280 CB ARG A 34 8.382 25.449 15.805 1.00 93.97 C
|
| 281 |
+
ATOM 281 CD ARG A 34 9.524 26.616 17.722 1.00 91.03 C
|
| 282 |
+
ATOM 282 CG ARG A 34 9.600 25.479 16.713 1.00 92.69 C
|
| 283 |
+
ATOM 283 CZ ARG A 34 11.894 27.060 18.272 1.00 87.69 C
|
| 284 |
+
ATOM 284 N ARG A 34 8.476 23.006 15.552 1.00 94.56 N
|
| 285 |
+
ATOM 285 NE ARG A 34 10.682 26.626 18.610 1.00 89.32 N
|
| 286 |
+
ATOM 286 NH1 ARG A 34 12.130 27.530 17.052 1.00 80.49 N
|
| 287 |
+
ATOM 287 NH2 ARG A 34 12.877 27.024 19.160 1.00 79.93 N
|
| 288 |
+
ATOM 288 O ARG A 34 10.469 23.680 13.847 1.00 93.63 O
|
| 289 |
+
ATOM 289 C GLU A 35 11.462 26.553 12.707 1.00 93.03 C
|
| 290 |
+
ATOM 290 CA GLU A 35 10.398 25.720 11.997 1.00 93.43 C
|
| 291 |
+
ATOM 291 CB GLU A 35 9.850 26.486 10.790 1.00 92.37 C
|
| 292 |
+
ATOM 292 CD GLU A 35 8.380 26.438 8.718 1.00 85.24 C
|
| 293 |
+
ATOM 293 CG GLU A 35 8.932 25.658 9.902 1.00 88.10 C
|
| 294 |
+
ATOM 294 N GLU A 35 9.319 25.354 12.908 1.00 93.56 N
|
| 295 |
+
ATOM 295 O GLU A 35 11.141 27.371 13.572 1.00 92.02 O
|
| 296 |
+
ATOM 296 OE1 GLU A 35 9.037 27.405 8.269 1.00 82.33 O
|
| 297 |
+
ATOM 297 OE2 GLU A 35 7.283 26.078 8.236 1.00 82.10 O
|
| 298 |
+
ATOM 298 C SER A 36 13.759 28.448 12.464 1.00 89.81 C
|
| 299 |
+
ATOM 299 CA SER A 36 13.779 27.004 12.957 1.00 90.32 C
|
| 300 |
+
ATOM 300 CB SER A 36 15.125 26.360 12.622 1.00 89.20 C
|
| 301 |
+
ATOM 301 N SER A 36 12.684 26.233 12.377 1.00 90.64 N
|
| 302 |
+
ATOM 302 O SER A 36 13.542 28.700 11.277 1.00 88.41 O
|
| 303 |
+
ATOM 303 OG SER A 36 16.196 27.164 13.087 1.00 85.05 O
|
| 304 |
+
ATOM 304 C GLU A 37 15.465 31.066 12.384 1.00 86.89 C
|
| 305 |
+
ATOM 305 CA GLU A 37 14.116 30.735 13.018 1.00 87.94 C
|
| 306 |
+
ATOM 306 CB GLU A 37 13.868 31.640 14.227 1.00 86.26 C
|
| 307 |
+
ATOM 307 CD GLU A 37 12.262 32.345 16.066 1.00 79.39 C
|
| 308 |
+
ATOM 308 CG GLU A 37 12.459 31.534 14.794 1.00 81.29 C
|
| 309 |
+
ATOM 309 N GLU A 37 14.046 29.329 13.405 1.00 88.70 N
|
| 310 |
+
ATOM 310 O GLU A 37 15.555 31.954 11.533 1.00 84.43 O
|
| 311 |
+
ATOM 311 OE1 GLU A 37 12.612 31.851 17.160 1.00 75.53 O
|
| 312 |
+
ATOM 312 OE2 GLU A 37 11.751 33.483 15.964 1.00 75.12 O
|
| 313 |
+
ATOM 313 C THR A 38 18.326 29.936 11.196 1.00 85.65 C
|
| 314 |
+
ATOM 314 CA THR A 38 17.792 30.749 12.371 1.00 86.55 C
|
| 315 |
+
ATOM 315 CB THR A 38 18.747 30.609 13.571 1.00 84.90 C
|
| 316 |
+
ATOM 316 CG2 THR A 38 18.338 31.538 14.710 1.00 76.48 C
|
| 317 |
+
ATOM 317 N THR A 38 16.439 30.329 12.719 1.00 87.42 N
|
| 318 |
+
ATOM 318 O THR A 38 19.282 30.344 10.535 1.00 83.17 O
|
| 319 |
+
ATOM 319 OG1 THR A 38 18.719 29.256 14.041 1.00 78.54 O
|
| 320 |
+
ATOM 320 C THR A 39 17.033 27.543 9.013 1.00 85.07 C
|
| 321 |
+
ATOM 321 CA THR A 39 18.184 27.881 9.956 1.00 85.26 C
|
| 322 |
+
ATOM 322 CB THR A 39 18.781 26.581 10.527 1.00 83.86 C
|
| 323 |
+
ATOM 323 CG2 THR A 39 19.416 25.737 9.427 1.00 79.15 C
|
| 324 |
+
ATOM 324 N THR A 39 17.737 28.770 11.021 1.00 85.62 N
|
| 325 |
+
ATOM 325 O THR A 39 16.067 26.892 9.413 1.00 83.49 O
|
| 326 |
+
ATOM 326 OG1 THR A 39 19.781 26.908 11.499 1.00 78.25 O
|
| 327 |
+
ATOM 327 C LYS A 40 15.994 26.276 6.533 1.00 83.98 C
|
| 328 |
+
ATOM 328 CA LYS A 40 16.119 27.768 6.825 1.00 84.13 C
|
| 329 |
+
ATOM 329 CB LYS A 40 16.428 28.531 5.536 1.00 81.85 C
|
| 330 |
+
ATOM 330 CD LYS A 40 15.637 29.338 3.287 1.00 73.87 C
|
| 331 |
+
ATOM 331 CE LYS A 40 14.525 29.281 2.248 1.00 65.28 C
|
| 332 |
+
ATOM 332 CG LYS A 40 15.304 28.495 4.510 1.00 76.40 C
|
| 333 |
+
ATOM 333 N LYS A 40 17.146 28.023 7.830 1.00 84.44 N
|
| 334 |
+
ATOM 334 NZ LYS A 40 14.844 30.111 1.048 1.00 60.97 N
|
| 335 |
+
ATOM 335 O LYS A 40 16.993 25.603 6.276 1.00 82.00 O
|
| 336 |
+
ATOM 336 C GLY A 41 14.670 23.550 7.424 1.00 83.87 C
|
| 337 |
+
ATOM 337 CA GLY A 41 14.480 24.498 6.255 1.00 83.53 C
|
| 338 |
+
ATOM 338 N GLY A 41 14.744 25.886 6.597 1.00 83.69 N
|
| 339 |
+
ATOM 339 O GLY A 41 14.379 22.357 7.314 1.00 82.40 O
|
| 340 |
+
ATOM 340 C ALA A 42 14.274 23.296 10.653 1.00 89.61 C
|
| 341 |
+
ATOM 341 CA ALA A 42 15.471 23.180 9.712 1.00 88.39 C
|
| 342 |
+
ATOM 342 CB ALA A 42 16.754 23.576 10.438 1.00 86.82 C
|
| 343 |
+
ATOM 343 N ALA A 42 15.284 24.004 8.521 1.00 88.21 N
|
| 344 |
+
ATOM 344 O ALA A 42 13.477 24.229 10.539 1.00 89.40 O
|
| 345 |
+
ATOM 345 C TYR A 43 13.607 22.325 13.904 1.00 93.55 C
|
| 346 |
+
ATOM 346 CA TYR A 43 13.031 22.360 12.494 1.00 93.54 C
|
| 347 |
+
ATOM 347 CB TYR A 43 12.110 21.155 12.276 1.00 92.93 C
|
| 348 |
+
ATOM 348 CD1 TYR A 43 10.257 21.809 10.688 1.00 88.94 C
|
| 349 |
+
ATOM 349 CD2 TYR A 43 12.025 20.432 9.861 1.00 88.86 C
|
| 350 |
+
ATOM 350 CE1 TYR A 43 9.646 21.787 9.438 1.00 88.95 C
|
| 351 |
+
ATOM 351 CE2 TYR A 43 11.424 20.405 8.606 1.00 89.11 C
|
| 352 |
+
ATOM 352 CG TYR A 43 11.453 21.132 10.917 1.00 91.51 C
|
| 353 |
+
ATOM 353 CZ TYR A 43 10.236 21.084 8.406 1.00 88.16 C
|
| 354 |
+
ATOM 354 N TYR A 43 14.094 22.379 11.496 1.00 93.15 N
|
| 355 |
+
ATOM 355 O TYR A 43 14.787 22.017 14.092 1.00 93.09 O
|
| 356 |
+
ATOM 356 OH TYR A 43 9.636 21.060 7.166 1.00 84.75 O
|
| 357 |
+
ATOM 357 C CYS A 44 12.095 21.806 17.050 1.00 95.12 C
|
| 358 |
+
ATOM 358 CA CYS A 44 13.165 22.536 16.246 1.00 94.88 C
|
| 359 |
+
ATOM 359 CB CYS A 44 13.366 23.943 16.808 1.00 93.42 C
|
| 360 |
+
ATOM 360 N CYS A 44 12.806 22.596 14.833 1.00 94.75 N
|
| 361 |
+
ATOM 361 O CYS A 44 10.901 21.973 16.796 1.00 94.76 O
|
| 362 |
+
ATOM 362 SG CYS A 44 14.782 24.814 16.099 1.00 64.22 S
|
| 363 |
+
ATOM 363 C LEU A 45 11.786 21.079 20.207 1.00 95.51 C
|
| 364 |
+
ATOM 364 CA LEU A 45 11.700 20.338 18.877 1.00 95.57 C
|
| 365 |
+
ATOM 365 CB LEU A 45 12.125 18.879 19.063 1.00 95.12 C
|
| 366 |
+
ATOM 366 CD1 LEU A 45 9.961 17.894 19.861 1.00 90.44 C
|
| 367 |
+
ATOM 367 CD2 LEU A 45 12.134 16.779 20.438 1.00 90.19 C
|
| 368 |
+
ATOM 368 CG LEU A 45 11.434 18.111 20.191 1.00 93.61 C
|
| 369 |
+
ATOM 369 N LEU A 45 12.530 20.986 17.866 1.00 95.45 N
|
| 370 |
+
ATOM 370 O LEU A 45 12.879 21.275 20.744 1.00 95.11 O
|
| 371 |
+
ATOM 371 C SER A 46 9.867 21.338 23.046 1.00 94.87 C
|
| 372 |
+
ATOM 372 CA SER A 46 10.630 22.195 22.041 1.00 95.01 C
|
| 373 |
+
ATOM 373 CB SER A 46 9.965 23.566 21.917 1.00 94.42 C
|
| 374 |
+
ATOM 374 N SER A 46 10.703 21.542 20.737 1.00 94.90 N
|
| 375 |
+
ATOM 375 O SER A 46 8.755 20.889 22.768 1.00 94.37 O
|
| 376 |
+
ATOM 376 OG SER A 46 10.704 24.409 21.051 1.00 89.39 O
|
| 377 |
+
ATOM 377 C VAL A 47 9.898 20.882 26.540 1.00 94.08 C
|
| 378 |
+
ATOM 378 CA VAL A 47 9.872 20.232 25.158 1.00 94.45 C
|
| 379 |
+
ATOM 379 CB VAL A 47 10.634 18.888 25.186 1.00 93.52 C
|
| 380 |
+
ATOM 380 CG1 VAL A 47 9.904 17.873 26.065 1.00 84.64 C
|
| 381 |
+
ATOM 381 CG2 VAL A 47 10.811 18.345 23.770 1.00 83.99 C
|
| 382 |
+
ATOM 382 N VAL A 47 10.436 21.146 24.171 1.00 94.49 N
|
| 383 |
+
ATOM 383 O VAL A 47 10.922 21.428 26.955 1.00 93.08 O
|
| 384 |
+
ATOM 384 C SER A 48 9.374 20.368 29.579 1.00 92.11 C
|
| 385 |
+
ATOM 385 CA SER A 48 8.714 21.338 28.604 1.00 92.49 C
|
| 386 |
+
ATOM 386 CB SER A 48 7.265 21.587 29.024 1.00 91.12 C
|
| 387 |
+
ATOM 387 N SER A 48 8.773 20.834 27.236 1.00 92.82 N
|
| 388 |
+
ATOM 388 O SER A 48 9.237 19.151 29.440 1.00 90.86 O
|
| 389 |
+
ATOM 389 OG SER A 48 6.543 20.369 29.084 1.00 76.50 O
|
| 390 |
+
ATOM 390 C ASP A 49 10.677 20.923 32.830 1.00 88.81 C
|
| 391 |
+
ATOM 391 CA ASP A 49 10.792 20.199 31.490 1.00 89.98 C
|
| 392 |
+
ATOM 392 CB ASP A 49 12.263 19.960 31.147 1.00 89.00 C
|
| 393 |
+
ATOM 393 CG ASP A 49 12.879 18.818 31.938 1.00 86.62 C
|
| 394 |
+
ATOM 394 N ASP A 49 10.134 20.953 30.428 1.00 90.63 N
|
| 395 |
+
ATOM 395 O ASP A 49 10.319 22.102 32.876 1.00 86.70 O
|
| 396 |
+
ATOM 396 OD1 ASP A 49 12.130 18.028 32.552 1.00 85.30 O
|
| 397 |
+
ATOM 397 OD2 ASP A 49 14.125 18.711 31.949 1.00 84.20 O
|
| 398 |
+
ATOM 398 C PHE A 50 12.007 20.285 35.958 1.00 84.42 C
|
| 399 |
+
ATOM 399 CA PHE A 50 10.774 20.750 35.191 1.00 85.75 C
|
| 400 |
+
ATOM 400 CB PHE A 50 9.504 20.338 35.941 1.00 83.56 C
|
| 401 |
+
ATOM 401 CD1 PHE A 50 8.859 22.194 37.513 1.00 74.19 C
|
| 402 |
+
ATOM 402 CD2 PHE A 50 9.835 20.213 38.430 1.00 74.58 C
|
| 403 |
+
ATOM 403 CE1 PHE A 50 8.759 22.740 38.790 1.00 73.47 C
|
| 404 |
+
ATOM 404 CE2 PHE A 50 9.738 20.752 39.709 1.00 73.68 C
|
| 405 |
+
ATOM 405 CG PHE A 50 9.397 20.927 37.322 1.00 78.87 C
|
| 406 |
+
ATOM 406 CZ PHE A 50 9.201 22.017 39.887 1.00 70.33 C
|
| 407 |
+
ATOM 407 N PHE A 50 10.771 20.205 33.839 1.00 86.20 N
|
| 408 |
+
ATOM 408 O PHE A 50 12.309 19.090 35.995 1.00 81.30 O
|
| 409 |
+
ATOM 409 C ASP A 51 13.870 21.638 38.521 1.00 82.47 C
|
| 410 |
+
ATOM 410 CA ASP A 51 14.047 20.972 37.159 1.00 82.00 C
|
| 411 |
+
ATOM 411 CB ASP A 51 15.326 21.476 36.489 1.00 78.76 C
|
| 412 |
+
ATOM 412 CG ASP A 51 16.565 21.266 37.342 1.00 71.11 C
|
| 413 |
+
ATOM 413 N ASP A 51 12.889 21.215 36.303 1.00 82.12 N
|
| 414 |
+
ATOM 414 O ASP A 51 13.393 22.772 38.608 1.00 80.64 O
|
| 415 |
+
ATOM 415 OD1 ASP A 51 16.886 22.140 38.175 1.00 64.70 O
|
| 416 |
+
ATOM 416 OD2 ASP A 51 17.226 20.219 37.176 1.00 67.69 O
|
| 417 |
+
ATOM 417 C ASN A 52 14.608 22.690 41.275 1.00 79.62 C
|
| 418 |
+
ATOM 418 CA ASN A 52 13.898 21.359 41.051 1.00 80.04 C
|
| 419 |
+
ATOM 419 CB ASN A 52 14.372 20.325 42.075 1.00 75.96 C
|
| 420 |
+
ATOM 420 CG ASN A 52 13.464 19.114 42.145 1.00 70.23 C
|
| 421 |
+
ATOM 421 N ASN A 52 14.101 20.865 39.693 1.00 79.42 N
|
| 422 |
+
ATOM 422 ND2 ASN A 52 14.012 17.986 42.583 1.00 67.08 N
|
| 423 |
+
ATOM 423 O ASN A 52 14.101 23.557 41.990 1.00 77.10 O
|
| 424 |
+
ATOM 424 OD1 ASN A 52 12.279 19.190 41.808 1.00 68.31 O
|
| 425 |
+
ATOM 425 C ALA A 53 15.981 25.142 39.986 1.00 79.61 C
|
| 426 |
+
ATOM 426 CA ALA A 53 16.490 24.003 40.864 1.00 80.27 C
|
| 427 |
+
ATOM 427 CB ALA A 53 17.963 23.727 40.572 1.00 76.21 C
|
| 428 |
+
ATOM 428 N ALA A 53 15.696 22.792 40.667 1.00 79.76 N
|
| 429 |
+
ATOM 429 O ALA A 53 15.864 26.282 40.442 1.00 77.68 O
|
| 430 |
+
ATOM 430 C LYS A 54 13.778 26.196 37.650 1.00 79.68 C
|
| 431 |
+
ATOM 431 CA LYS A 54 15.282 25.995 37.818 1.00 79.44 C
|
| 432 |
+
ATOM 432 CB LYS A 54 15.919 25.649 36.471 1.00 76.53 C
|
| 433 |
+
ATOM 433 CD LYS A 54 18.013 25.355 35.106 1.00 68.37 C
|
| 434 |
+
ATOM 434 CE LYS A 54 19.535 25.316 35.130 1.00 60.85 C
|
| 435 |
+
ATOM 435 CG LYS A 54 17.440 25.678 36.480 1.00 70.82 C
|
| 436 |
+
ATOM 436 N LYS A 54 15.565 24.953 38.801 1.00 79.92 N
|
| 437 |
+
ATOM 437 NZ LYS A 54 20.099 24.914 33.806 1.00 54.91 N
|
| 438 |
+
ATOM 438 O LYS A 54 13.337 27.247 37.180 1.00 77.03 O
|
| 439 |
+
ATOM 439 C GLY A 55 11.230 24.901 36.532 1.00 83.37 C
|
| 440 |
+
ATOM 440 CA GLY A 55 11.592 25.263 37.960 1.00 83.01 C
|
| 441 |
+
ATOM 441 N GLY A 55 13.020 25.187 38.225 1.00 82.76 N
|
| 442 |
+
ATOM 442 O GLY A 55 11.935 24.123 35.886 1.00 81.04 O
|
| 443 |
+
ATOM 443 C LEU A 56 10.510 25.649 33.656 1.00 85.98 C
|
| 444 |
+
ATOM 444 CA LEU A 56 9.610 25.030 34.720 1.00 85.37 C
|
| 445 |
+
ATOM 445 CB LEU A 56 8.179 25.553 34.561 1.00 82.56 C
|
| 446 |
+
ATOM 446 CD1 LEU A 56 5.797 25.581 35.344 1.00 68.27 C
|
| 447 |
+
ATOM 447 CD2 LEU A 56 6.845 23.426 34.597 1.00 68.65 C
|
| 448 |
+
ATOM 448 CG LEU A 56 7.085 24.766 35.285 1.00 75.10 C
|
| 449 |
+
ATOM 449 N LEU A 56 10.112 25.317 36.059 1.00 85.20 N
|
| 450 |
+
ATOM 450 O LEU A 56 10.884 26.819 33.757 1.00 84.10 O
|
| 451 |
+
ATOM 451 C ASN A 57 11.469 24.615 30.311 1.00 90.74 C
|
| 452 |
+
ATOM 452 CA ASN A 57 11.757 25.368 31.607 1.00 89.81 C
|
| 453 |
+
ATOM 453 CB ASN A 57 13.245 25.277 31.953 1.00 87.94 C
|
| 454 |
+
ATOM 454 CG ASN A 57 13.706 23.852 32.185 1.00 80.76 C
|
| 455 |
+
ATOM 455 N ASN A 57 10.944 24.866 32.710 1.00 89.71 N
|
| 456 |
+
ATOM 456 ND2 ASN A 57 14.083 23.544 33.421 1.00 74.54 N
|
| 457 |
+
ATOM 457 O ASN A 57 10.680 23.668 30.301 1.00 90.11 O
|
| 458 |
+
ATOM 458 OD1 ASN A 57 13.724 23.034 31.262 1.00 75.77 O
|
| 459 |
+
ATOM 459 C VAL A 58 13.089 24.200 27.312 1.00 92.06 C
|
| 460 |
+
ATOM 460 CA VAL A 58 11.728 24.494 27.941 1.00 92.24 C
|
| 461 |
+
ATOM 461 CB VAL A 58 10.901 25.415 27.015 1.00 91.32 C
|
| 462 |
+
ATOM 462 CG1 VAL A 58 10.756 24.794 25.627 1.00 86.43 C
|
| 463 |
+
ATOM 463 CG2 VAL A 58 9.529 25.691 27.626 1.00 85.67 C
|
| 464 |
+
ATOM 464 N VAL A 58 11.912 25.087 29.261 1.00 91.83 N
|
| 465 |
+
ATOM 465 O VAL A 58 13.971 25.062 27.296 1.00 91.18 O
|
| 466 |
+
ATOM 466 C LYS A 59 14.232 22.620 24.640 1.00 93.08 C
|
| 467 |
+
ATOM 467 CA LYS A 59 14.500 22.649 26.142 1.00 92.62 C
|
| 468 |
+
ATOM 468 CB LYS A 59 15.013 21.286 26.609 1.00 91.07 C
|
| 469 |
+
ATOM 469 CD LYS A 59 16.580 22.099 28.404 1.00 76.25 C
|
| 470 |
+
ATOM 470 CE LYS A 59 16.942 22.038 29.882 1.00 68.19 C
|
| 471 |
+
ATOM 471 CG LYS A 59 15.368 21.232 28.088 1.00 80.91 C
|
| 472 |
+
ATOM 472 N LYS A 59 13.301 23.027 26.883 1.00 92.59 N
|
| 473 |
+
ATOM 473 NZ LYS A 59 18.149 22.861 30.191 1.00 59.63 N
|
| 474 |
+
ATOM 474 O LYS A 59 13.199 22.114 24.198 1.00 92.62 O
|
| 475 |
+
ATOM 475 C HIS A 60 16.082 22.348 21.806 1.00 92.98 C
|
| 476 |
+
ATOM 476 CA HIS A 60 15.025 23.227 22.464 1.00 93.54 C
|
| 477 |
+
ATOM 477 CB HIS A 60 15.160 24.669 21.971 1.00 92.75 C
|
| 478 |
+
ATOM 478 CD2 HIS A 60 14.389 26.459 23.684 1.00 88.30 C
|
| 479 |
+
ATOM 479 CE1 HIS A 60 12.321 26.684 22.990 1.00 88.75 C
|
| 480 |
+
ATOM 480 CG HIS A 60 14.216 25.621 22.634 1.00 91.14 C
|
| 481 |
+
ATOM 481 N HIS A 60 15.124 23.173 23.917 1.00 93.22 N
|
| 482 |
+
ATOM 482 ND1 HIS A 60 12.911 25.784 22.222 1.00 88.18 N
|
| 483 |
+
ATOM 483 NE2 HIS A 60 13.196 27.109 23.885 1.00 89.82 N
|
| 484 |
+
ATOM 484 O HIS A 60 17.264 22.431 22.146 1.00 91.99 O
|
| 485 |
+
ATOM 485 C TYR A 61 16.418 20.867 18.725 1.00 93.47 C
|
| 486 |
+
ATOM 486 CA TYR A 61 16.507 20.619 20.225 1.00 93.80 C
|
| 487 |
+
ATOM 487 CB TYR A 61 16.172 19.157 20.534 1.00 93.52 C
|
| 488 |
+
ATOM 488 CD1 TYR A 61 17.466 18.380 22.560 1.00 92.04 C
|
| 489 |
+
ATOM 489 CD2 TYR A 61 15.151 18.908 22.827 1.00 91.79 C
|
| 490 |
+
ATOM 490 CE1 TYR A 61 17.555 18.056 23.910 1.00 91.12 C
|
| 491 |
+
ATOM 491 CE2 TYR A 61 15.228 18.587 24.179 1.00 91.23 C
|
| 492 |
+
ATOM 492 CG TYR A 61 16.264 18.809 22.000 1.00 93.11 C
|
| 493 |
+
ATOM 493 CZ TYR A 61 16.433 18.164 24.710 1.00 90.79 C
|
| 494 |
+
ATOM 494 N TYR A 61 15.617 21.514 20.957 1.00 93.70 N
|
| 495 |
+
ATOM 495 O TYR A 61 15.338 20.767 18.137 1.00 92.75 O
|
| 496 |
+
ATOM 496 OH TYR A 61 16.516 17.845 26.047 1.00 88.29 O
|
| 497 |
+
ATOM 497 C LYS A 62 17.355 19.958 15.960 1.00 92.85 C
|
| 498 |
+
ATOM 498 CA LYS A 62 17.535 21.303 16.659 1.00 92.67 C
|
| 499 |
+
ATOM 499 CB LYS A 62 18.839 21.960 16.203 1.00 91.14 C
|
| 500 |
+
ATOM 500 CD LYS A 62 20.093 23.166 14.384 1.00 80.21 C
|
| 501 |
+
ATOM 501 CE LYS A 62 20.059 23.647 12.939 1.00 71.69 C
|
| 502 |
+
ATOM 502 CG LYS A 62 18.853 22.352 14.733 1.00 83.73 C
|
| 503 |
+
ATOM 503 N LYS A 62 17.520 21.147 18.111 1.00 92.70 N
|
| 504 |
+
ATOM 504 NZ LYS A 62 21.229 24.517 12.618 1.00 63.78 N
|
| 505 |
+
ATOM 505 O LYS A 62 18.042 18.987 16.284 1.00 92.19 O
|
| 506 |
+
ATOM 506 C ILE A 63 16.898 19.055 12.812 1.00 92.08 C
|
| 507 |
+
ATOM 507 CA ILE A 63 16.198 18.776 14.141 1.00 93.37 C
|
| 508 |
+
ATOM 508 CB ILE A 63 14.707 18.448 13.904 1.00 93.05 C
|
| 509 |
+
ATOM 509 CD1 ILE A 63 12.474 18.206 15.136 1.00 91.04 C
|
| 510 |
+
ATOM 510 CG1 ILE A 63 13.993 18.211 15.238 1.00 92.29 C
|
| 511 |
+
ATOM 511 CG2 ILE A 63 14.560 17.236 12.980 1.00 91.90 C
|
| 512 |
+
ATOM 512 N ILE A 63 16.359 19.919 15.032 1.00 93.51 N
|
| 513 |
+
ATOM 513 O ILE A 63 16.516 19.973 12.084 1.00 90.12 O
|
| 514 |
+
ATOM 514 C ARG A 64 18.178 17.466 10.275 1.00 89.72 C
|
| 515 |
+
ATOM 515 CA ARG A 64 18.648 18.440 11.351 1.00 89.67 C
|
| 516 |
+
ATOM 516 CB ARG A 64 20.143 18.245 11.616 1.00 87.69 C
|
| 517 |
+
ATOM 517 CD ARG A 64 22.199 18.964 12.881 1.00 78.77 C
|
| 518 |
+
ATOM 518 CG ARG A 64 20.727 19.240 12.606 1.00 80.28 C
|
| 519 |
+
ATOM 519 CZ ARG A 64 24.021 19.920 14.253 1.00 68.97 C
|
| 520 |
+
ATOM 520 N ARG A 64 17.883 18.273 12.581 1.00 90.25 N
|
| 521 |
+
ATOM 521 NE ARG A 64 22.762 19.925 13.825 1.00 72.53 N
|
| 522 |
+
ATOM 522 NH1 ARG A 64 24.878 18.998 13.827 1.00 62.15 N
|
| 523 |
+
ATOM 523 NH2 ARG A 64 24.427 20.842 15.113 1.00 59.42 N
|
| 524 |
+
ATOM 524 O ARG A 64 17.660 16.392 10.587 1.00 88.53 O
|
| 525 |
+
ATOM 525 C LYS A 65 19.200 16.679 7.171 1.00 86.63 C
|
| 526 |
+
ATOM 526 CA LYS A 65 17.942 17.094 7.930 1.00 87.16 C
|
| 527 |
+
ATOM 527 CB LYS A 65 16.999 17.858 7.000 1.00 85.06 C
|
| 528 |
+
ATOM 528 CD LYS A 65 15.399 17.795 5.057 1.00 77.80 C
|
| 529 |
+
ATOM 529 CE LYS A 65 14.800 16.943 3.947 1.00 71.29 C
|
| 530 |
+
ATOM 530 CG LYS A 65 16.413 17.011 5.880 1.00 79.09 C
|
| 531 |
+
ATOM 531 N LYS A 65 18.276 17.903 9.099 1.00 87.79 N
|
| 532 |
+
ATOM 532 NZ LYS A 65 13.879 17.733 3.076 1.00 66.96 N
|
| 533 |
+
ATOM 533 O LYS A 65 20.066 17.510 6.891 1.00 84.57 O
|
| 534 |
+
ATOM 534 C LEU A 66 20.178 15.263 4.597 1.00 85.67 C
|
| 535 |
+
ATOM 535 CA LEU A 66 20.403 14.940 6.071 1.00 86.09 C
|
| 536 |
+
ATOM 536 CB LEU A 66 20.572 13.430 6.255 1.00 84.40 C
|
| 537 |
+
ATOM 537 CD1 LEU A 66 20.862 11.448 7.763 1.00 74.01 C
|
| 538 |
+
ATOM 538 CD2 LEU A 66 22.451 13.384 7.919 1.00 74.10 C
|
| 539 |
+
ATOM 539 CG LEU A 66 21.013 12.961 7.642 1.00 79.24 C
|
| 540 |
+
ATOM 540 N LEU A 66 19.298 15.433 6.885 1.00 86.47 N
|
| 541 |
+
ATOM 541 O LEU A 66 19.038 15.439 4.163 1.00 83.73 O
|
| 542 |
+
ATOM 542 C ASP A 67 20.288 14.433 1.754 1.00 82.34 C
|
| 543 |
+
ATOM 543 CA ASP A 67 21.145 15.529 2.383 1.00 82.91 C
|
| 544 |
+
ATOM 544 CB ASP A 67 22.531 15.553 1.733 1.00 80.06 C
|
| 545 |
+
ATOM 545 CG ASP A 67 23.337 16.786 2.100 1.00 74.31 C
|
| 546 |
+
ATOM 546 N ASP A 67 21.259 15.342 3.826 1.00 82.68 N
|
| 547 |
+
ATOM 547 O ASP A 67 19.572 14.679 0.780 1.00 80.31 O
|
| 548 |
+
ATOM 548 OD1 ASP A 67 22.737 17.815 2.480 1.00 72.32 O
|
| 549 |
+
ATOM 549 OD2 ASP A 67 24.581 16.729 2.004 1.00 76.76 O
|
| 550 |
+
ATOM 550 C SER A 68 18.181 12.177 2.194 1.00 82.00 C
|
| 551 |
+
ATOM 551 CA SER A 68 19.654 12.100 1.807 1.00 83.01 C
|
| 552 |
+
ATOM 552 CB SER A 68 20.256 10.790 2.318 1.00 80.47 C
|
| 553 |
+
ATOM 553 N SER A 68 20.398 13.242 2.329 1.00 83.96 N
|
| 554 |
+
ATOM 554 O SER A 68 17.375 11.353 1.757 1.00 78.82 O
|
| 555 |
+
ATOM 555 OG SER A 68 20.218 10.737 3.733 1.00 72.59 O
|
| 556 |
+
ATOM 556 C GLY A 69 16.116 12.962 4.770 1.00 82.77 C
|
| 557 |
+
ATOM 557 CA GLY A 69 16.440 13.422 3.361 1.00 82.99 C
|
| 558 |
+
ATOM 558 N GLY A 69 17.832 13.213 2.997 1.00 83.01 N
|
| 559 |
+
ATOM 559 O GLY A 69 14.992 13.138 5.243 1.00 79.82 O
|
| 560 |
+
ATOM 560 C GLY A 70 16.773 12.964 7.901 1.00 87.60 C
|
| 561 |
+
ATOM 561 CA GLY A 70 16.725 11.858 6.864 1.00 87.36 C
|
| 562 |
+
ATOM 562 N GLY A 70 16.962 12.333 5.509 1.00 87.08 N
|
| 563 |
+
ATOM 563 O GLY A 70 17.432 13.987 7.695 1.00 85.71 O
|
| 564 |
+
ATOM 564 C PHE A 71 16.637 13.173 11.364 1.00 91.14 C
|
| 565 |
+
ATOM 565 CA PHE A 71 15.974 13.733 10.112 1.00 91.33 C
|
| 566 |
+
ATOM 566 CB PHE A 71 14.526 14.131 10.419 1.00 90.44 C
|
| 567 |
+
ATOM 567 CD1 PHE A 71 13.880 16.170 9.096 1.00 86.67 C
|
| 568 |
+
ATOM 568 CD2 PHE A 71 13.101 14.036 8.351 1.00 87.01 C
|
| 569 |
+
ATOM 569 CE1 PHE A 71 13.228 16.786 8.029 1.00 88.17 C
|
| 570 |
+
ATOM 570 CE2 PHE A 71 12.447 14.645 7.283 1.00 88.11 C
|
| 571 |
+
ATOM 571 CG PHE A 71 13.822 14.793 9.266 1.00 89.13 C
|
| 572 |
+
ATOM 572 CZ PHE A 71 12.512 16.020 7.124 1.00 87.13 C
|
| 573 |
+
ATOM 573 N PHE A 71 16.019 12.763 9.024 1.00 90.40 N
|
| 574 |
+
ATOM 574 O PHE A 71 16.558 11.972 11.631 1.00 90.27 O
|
| 575 |
+
ATOM 575 C TYR A 72 18.067 14.752 14.259 1.00 91.03 C
|
| 576 |
+
ATOM 576 CA TYR A 72 17.829 13.591 13.299 1.00 91.13 C
|
| 577 |
+
ATOM 577 CB TYR A 72 19.148 12.866 13.020 1.00 90.10 C
|
| 578 |
+
ATOM 578 CD1 TYR A 72 20.257 14.050 11.084 1.00 84.37 C
|
| 579 |
+
ATOM 579 CD2 TYR A 72 21.204 14.309 13.261 1.00 84.94 C
|
| 580 |
+
ATOM 580 CE1 TYR A 72 21.245 14.870 10.549 1.00 84.80 C
|
| 581 |
+
ATOM 581 CE2 TYR A 72 22.197 15.131 12.738 1.00 85.39 C
|
| 582 |
+
ATOM 582 CG TYR A 72 20.222 13.758 12.446 1.00 87.76 C
|
| 583 |
+
ATOM 583 CZ TYR A 72 22.210 15.405 11.382 1.00 82.79 C
|
| 584 |
+
ATOM 584 N TYR A 72 17.228 14.059 12.055 1.00 90.72 N
|
| 585 |
+
ATOM 585 O TYR A 72 18.182 15.903 13.833 1.00 90.11 O
|
| 586 |
+
ATOM 586 OH TYR A 72 23.190 16.216 10.858 1.00 78.22 O
|
| 587 |
+
ATOM 587 C ILE A 73 19.892 14.875 17.069 1.00 87.78 C
|
| 588 |
+
ATOM 588 CA ILE A 73 18.476 15.246 16.636 1.00 90.75 C
|
| 589 |
+
ATOM 589 CB ILE A 73 17.519 15.206 17.849 1.00 89.45 C
|
| 590 |
+
ATOM 590 CD1 ILE A 73 15.093 15.648 18.547 1.00 81.96 C
|
| 591 |
+
ATOM 591 CG1 ILE A 73 16.164 15.820 17.478 1.00 84.32 C
|
| 592 |
+
ATOM 592 CG2 ILE A 73 18.137 15.929 19.049 1.00 83.05 C
|
| 593 |
+
ATOM 593 N ILE A 73 18.033 14.347 15.576 1.00 90.76 N
|
| 594 |
+
ATOM 594 O ILE A 73 20.755 15.746 17.208 1.00 83.89 O
|
| 595 |
+
ATOM 595 C THR A 74 21.822 12.163 16.345 1.00 84.61 C
|
| 596 |
+
ATOM 596 CA THR A 74 21.421 13.012 17.549 1.00 84.42 C
|
| 597 |
+
ATOM 597 CB THR A 74 21.455 12.148 18.823 1.00 81.97 C
|
| 598 |
+
ATOM 598 CG2 THR A 74 20.860 12.896 20.011 1.00 71.46 C
|
| 599 |
+
ATOM 599 N THR A 74 20.104 13.606 17.347 1.00 85.58 N
|
| 600 |
+
ATOM 600 O THR A 74 20.987 11.467 15.765 1.00 82.14 O
|
| 601 |
+
ATOM 601 OG1 THR A 74 20.702 10.949 18.601 1.00 71.53 O
|
| 602 |
+
ATOM 602 C SER A 75 23.382 10.061 14.759 1.00 79.58 C
|
| 603 |
+
ATOM 603 CA SER A 75 23.496 11.579 14.663 1.00 79.16 C
|
| 604 |
+
ATOM 604 CB SER A 75 24.941 11.972 14.354 1.00 74.93 C
|
| 605 |
+
ATOM 605 N SER A 75 23.041 12.221 15.892 1.00 79.17 N
|
| 606 |
+
ATOM 606 O SER A 75 23.420 9.365 13.742 1.00 76.42 O
|
| 607 |
+
ATOM 607 OG SER A 75 25.792 11.657 15.443 1.00 67.32 O
|
| 608 |
+
ATOM 608 C ARG A 76 21.806 7.440 15.614 1.00 82.39 C
|
| 609 |
+
ATOM 609 CA ARG A 76 23.159 8.025 16.006 1.00 81.97 C
|
| 610 |
+
ATOM 610 CB ARG A 76 23.491 7.655 17.453 1.00 78.38 C
|
| 611 |
+
ATOM 611 CD ARG A 76 25.215 7.531 19.284 1.00 67.21 C
|
| 612 |
+
ATOM 612 CG ARG A 76 24.917 7.984 17.862 1.00 70.30 C
|
| 613 |
+
ATOM 613 CZ ARG A 76 27.049 7.744 20.930 1.00 59.83 C
|
| 614 |
+
ATOM 614 N ARG A 76 23.176 9.473 15.830 1.00 82.25 N
|
| 615 |
+
ATOM 615 NE ARG A 76 26.550 7.938 19.712 1.00 57.74 N
|
| 616 |
+
ATOM 616 NH1 ARG A 76 26.329 7.140 21.869 1.00 45.48 N
|
| 617 |
+
ATOM 617 NH2 ARG A 76 28.276 8.155 21.211 1.00 40.97 N
|
| 618 |
+
ATOM 618 O ARG A 76 21.706 6.257 15.283 1.00 79.84 O
|
| 619 |
+
ATOM 619 C THR A 77 18.887 8.681 14.249 1.00 85.98 C
|
| 620 |
+
ATOM 620 CA THR A 77 19.552 7.780 15.285 1.00 85.75 C
|
| 621 |
+
ATOM 621 CB THR A 77 18.678 7.715 16.551 1.00 83.14 C
|
| 622 |
+
ATOM 622 CG2 THR A 77 17.349 7.025 16.266 1.00 74.21 C
|
| 623 |
+
ATOM 623 N THR A 77 20.897 8.253 15.595 1.00 85.49 N
|
| 624 |
+
ATOM 624 O THR A 77 18.645 9.861 14.510 1.00 84.30 O
|
| 625 |
+
ATOM 625 OG1 THR A 77 19.374 6.985 17.569 1.00 75.82 O
|
| 626 |
+
ATOM 626 C GLN A 78 16.650 8.360 11.649 1.00 90.40 C
|
| 627 |
+
ATOM 627 CA GLN A 78 18.047 8.866 11.998 1.00 89.94 C
|
| 628 |
+
ATOM 628 CB GLN A 78 18.954 8.795 10.769 1.00 87.57 C
|
| 629 |
+
ATOM 629 CD GLN A 78 21.284 9.097 9.828 1.00 73.94 C
|
| 630 |
+
ATOM 630 CG GLN A 78 20.367 9.302 11.019 1.00 78.12 C
|
| 631 |
+
ATOM 631 N GLN A 78 18.620 8.105 13.104 1.00 89.51 N
|
| 632 |
+
ATOM 632 NE2 GLN A 78 22.577 9.327 10.027 1.00 64.83 N
|
| 633 |
+
ATOM 633 O GLN A 78 16.355 7.173 11.809 1.00 89.41 O
|
| 634 |
+
ATOM 634 OE1 GLN A 78 20.833 8.735 8.737 1.00 71.36 O
|
| 635 |
+
ATOM 635 C PHE A 79 14.167 9.500 9.345 1.00 91.25 C
|
| 636 |
+
ATOM 636 CA PHE A 79 14.533 8.977 10.728 1.00 91.47 C
|
| 637 |
+
ATOM 637 CB PHE A 79 13.568 9.541 11.775 1.00 91.09 C
|
| 638 |
+
ATOM 638 CD1 PHE A 79 13.442 7.944 13.715 1.00 88.92 C
|
| 639 |
+
ATOM 639 CD2 PHE A 79 14.682 9.970 13.987 1.00 88.96 C
|
| 640 |
+
ATOM 640 CE1 PHE A 79 13.751 7.573 15.022 1.00 89.05 C
|
| 641 |
+
ATOM 641 CE2 PHE A 79 14.995 9.606 15.294 1.00 89.30 C
|
| 642 |
+
ATOM 642 CG PHE A 79 13.904 9.144 13.187 1.00 90.59 C
|
| 643 |
+
ATOM 643 CZ PHE A 79 14.528 8.408 15.809 1.00 88.43 C
|
| 644 |
+
ATOM 644 N PHE A 79 15.911 9.317 11.063 1.00 90.93 N
|
| 645 |
+
ATOM 645 O PHE A 79 14.655 10.551 8.923 1.00 90.47 O
|
| 646 |
+
ATOM 646 C ASN A 80 11.836 10.239 7.361 1.00 91.15 C
|
| 647 |
+
ATOM 647 CA ASN A 80 12.869 9.114 7.371 1.00 91.05 C
|
| 648 |
+
ATOM 648 CB ASN A 80 12.328 7.891 6.627 1.00 89.19 C
|
| 649 |
+
ATOM 649 CG ASN A 80 13.398 6.852 6.357 1.00 80.87 C
|
| 650 |
+
ATOM 650 N ASN A 80 13.257 8.756 8.731 1.00 91.17 N
|
| 651 |
+
ATOM 651 ND2 ASN A 80 12.996 5.587 6.307 1.00 73.05 N
|
| 652 |
+
ATOM 652 O ASN A 80 11.571 10.836 6.316 1.00 89.91 O
|
| 653 |
+
ATOM 653 OD1 ASN A 80 14.575 7.183 6.196 1.00 73.44 O
|
| 654 |
+
ATOM 654 C SER A 81 10.190 12.127 9.961 1.00 93.09 C
|
| 655 |
+
ATOM 655 CA SER A 81 10.244 11.548 8.551 1.00 92.34 C
|
| 656 |
+
ATOM 656 CB SER A 81 8.868 11.009 8.159 1.00 91.32 C
|
| 657 |
+
ATOM 657 N SER A 81 11.253 10.499 8.447 1.00 91.78 N
|
| 658 |
+
ATOM 658 O SER A 81 10.650 11.495 10.914 1.00 92.95 O
|
| 659 |
+
ATOM 659 OG SER A 81 8.394 10.088 9.127 1.00 87.48 O
|
| 660 |
+
ATOM 660 C LEU A 82 8.482 13.155 12.213 1.00 94.44 C
|
| 661 |
+
ATOM 661 CA LEU A 82 9.450 13.970 11.362 1.00 93.96 C
|
| 662 |
+
ATOM 662 CB LEU A 82 8.931 15.402 11.208 1.00 92.46 C
|
| 663 |
+
ATOM 663 CD1 LEU A 82 9.230 17.757 10.399 1.00 73.58 C
|
| 664 |
+
ATOM 664 CD2 LEU A 82 11.072 16.628 11.676 1.00 73.44 C
|
| 665 |
+
ATOM 665 CG LEU A 82 9.932 16.433 10.682 1.00 84.05 C
|
| 666 |
+
ATOM 666 N LEU A 82 9.639 13.352 10.054 1.00 93.34 N
|
| 667 |
+
ATOM 667 O LEU A 82 8.613 13.109 13.438 1.00 94.16 O
|
| 668 |
+
ATOM 668 C GLN A 83 7.207 10.474 12.990 1.00 94.83 C
|
| 669 |
+
ATOM 669 CA GLN A 83 6.501 11.639 12.302 1.00 94.86 C
|
| 670 |
+
ATOM 670 CB GLN A 83 5.436 11.112 11.339 1.00 94.01 C
|
| 671 |
+
ATOM 671 CD GLN A 83 4.939 12.746 9.470 1.00 86.59 C
|
| 672 |
+
ATOM 672 CG GLN A 83 4.498 12.190 10.811 1.00 89.97 C
|
| 673 |
+
ATOM 673 N GLN A 83 7.453 12.491 11.598 1.00 94.66 N
|
| 674 |
+
ATOM 674 NE2 GLN A 83 3.978 13.182 8.663 1.00 84.42 N
|
| 675 |
+
ATOM 675 O GLN A 83 6.927 10.170 14.151 1.00 94.41 O
|
| 676 |
+
ATOM 676 OE1 GLN A 83 6.136 12.787 9.163 1.00 85.50 O
|
| 677 |
+
ATOM 677 C GLN A 84 9.763 9.262 14.012 1.00 94.28 C
|
| 678 |
+
ATOM 678 CA GLN A 84 8.887 8.780 12.858 1.00 94.18 C
|
| 679 |
+
ATOM 679 CB GLN A 84 9.747 8.086 11.801 1.00 93.07 C
|
| 680 |
+
ATOM 680 CD GLN A 84 9.826 6.565 9.779 1.00 81.25 C
|
| 681 |
+
ATOM 681 CG GLN A 84 8.947 7.260 10.803 1.00 86.18 C
|
| 682 |
+
ATOM 682 N GLN A 84 8.141 9.886 12.268 1.00 94.12 N
|
| 683 |
+
ATOM 683 NE2 GLN A 84 9.198 5.900 8.815 1.00 74.92 N
|
| 684 |
+
ATOM 684 O GLN A 84 9.907 8.566 15.020 1.00 93.73 O
|
| 685 |
+
ATOM 685 OE1 GLN A 84 11.057 6.627 9.854 1.00 79.16 O
|
| 686 |
+
ATOM 686 C LEU A 85 10.347 11.261 16.112 1.00 94.55 C
|
| 687 |
+
ATOM 687 CA LEU A 85 11.163 11.017 14.848 1.00 94.28 C
|
| 688 |
+
ATOM 688 CB LEU A 85 11.786 12.330 14.367 1.00 93.35 C
|
| 689 |
+
ATOM 689 CD1 LEU A 85 13.831 13.762 14.607 1.00 79.37 C
|
| 690 |
+
ATOM 690 CD2 LEU A 85 11.925 14.021 16.218 1.00 79.59 C
|
| 691 |
+
ATOM 691 CG LEU A 85 12.714 13.042 15.355 1.00 87.88 C
|
| 692 |
+
ATOM 692 N LEU A 85 10.336 10.430 13.800 1.00 93.94 N
|
| 693 |
+
ATOM 693 O LEU A 85 10.738 10.834 17.202 1.00 94.22 O
|
| 694 |
+
ATOM 694 C VAL A 86 7.836 10.892 17.784 1.00 94.91 C
|
| 695 |
+
ATOM 695 CA VAL A 86 8.334 12.185 17.144 1.00 95.17 C
|
| 696 |
+
ATOM 696 CB VAL A 86 7.137 13.072 16.734 1.00 94.73 C
|
| 697 |
+
ATOM 697 CG1 VAL A 86 6.121 13.165 17.870 1.00 93.27 C
|
| 698 |
+
ATOM 698 CG2 VAL A 86 7.619 14.464 16.329 1.00 92.85 C
|
| 699 |
+
ATOM 699 N VAL A 86 9.187 11.875 16.001 1.00 94.99 N
|
| 700 |
+
ATOM 700 O VAL A 86 7.812 10.768 19.011 1.00 94.31 O
|
| 701 |
+
ATOM 701 C ALA A 87 8.070 7.928 18.317 1.00 94.82 C
|
| 702 |
+
ATOM 702 CA ALA A 87 6.986 8.614 17.489 1.00 94.99 C
|
| 703 |
+
ATOM 703 CB ALA A 87 6.538 7.704 16.348 1.00 94.17 C
|
| 704 |
+
ATOM 704 N ALA A 87 7.455 9.893 16.965 1.00 95.10 N
|
| 705 |
+
ATOM 705 O ALA A 87 7.792 7.389 19.390 1.00 94.16 O
|
| 706 |
+
ATOM 706 C TYR A 88 10.585 8.068 19.873 1.00 94.38 C
|
| 707 |
+
ATOM 707 CA TYR A 88 10.369 7.398 18.522 1.00 94.54 C
|
| 708 |
+
ATOM 708 CB TYR A 88 11.652 7.480 17.688 1.00 94.04 C
|
| 709 |
+
ATOM 709 CD1 TYR A 88 13.140 5.547 18.346 1.00 89.17 C
|
| 710 |
+
ATOM 710 CD2 TYR A 88 13.738 7.739 19.084 1.00 88.90 C
|
| 711 |
+
ATOM 711 CE1 TYR A 88 14.255 5.019 18.989 1.00 88.48 C
|
| 712 |
+
ATOM 712 CE2 TYR A 88 14.857 7.223 19.730 1.00 88.78 C
|
| 713 |
+
ATOM 713 CG TYR A 88 12.865 6.912 18.385 1.00 92.35 C
|
| 714 |
+
ATOM 714 CZ TYR A 88 15.107 5.863 19.676 1.00 87.10 C
|
| 715 |
+
ATOM 715 N TYR A 88 9.255 8.011 17.807 1.00 94.48 N
|
| 716 |
+
ATOM 716 O TYR A 88 10.688 7.390 20.899 1.00 93.73 O
|
| 717 |
+
ATOM 717 OH TYR A 88 16.212 5.347 20.313 1.00 81.06 O
|
| 718 |
+
ATOM 718 C TYR A 89 9.742 10.097 22.102 1.00 94.14 C
|
| 719 |
+
ATOM 719 CA TYR A 89 10.950 10.072 21.174 1.00 94.46 C
|
| 720 |
+
ATOM 720 CB TYR A 89 11.408 11.503 20.876 1.00 94.01 C
|
| 721 |
+
ATOM 721 CD1 TYR A 89 13.884 11.255 21.314 1.00 91.17 C
|
| 722 |
+
ATOM 722 CD2 TYR A 89 13.186 12.041 19.169 1.00 90.93 C
|
| 723 |
+
ATOM 723 CE1 TYR A 89 15.215 11.346 20.922 1.00 90.58 C
|
| 724 |
+
ATOM 724 CE2 TYR A 89 14.514 12.135 18.766 1.00 90.67 C
|
| 725 |
+
ATOM 725 CG TYR A 89 12.852 11.602 20.445 1.00 93.29 C
|
| 726 |
+
ATOM 726 CZ TYR A 89 15.520 11.786 19.648 1.00 89.79 C
|
| 727 |
+
ATOM 727 N TYR A 89 10.642 9.366 19.935 1.00 94.16 N
|
| 728 |
+
ATOM 728 O TYR A 89 9.848 10.518 23.257 1.00 93.32 O
|
| 729 |
+
ATOM 729 OH TYR A 89 16.836 11.877 19.254 1.00 86.39 O
|
| 730 |
+
ATOM 730 C SER A 90 7.588 8.209 23.275 1.00 94.24 C
|
| 731 |
+
ATOM 731 CA SER A 90 7.434 9.484 22.452 1.00 94.98 C
|
| 732 |
+
ATOM 732 CB SER A 90 6.153 9.411 21.620 1.00 94.17 C
|
| 733 |
+
ATOM 733 N SER A 90 8.591 9.702 21.591 1.00 95.08 N
|
| 734 |
+
ATOM 734 O SER A 90 6.957 8.061 24.323 1.00 92.78 O
|
| 735 |
+
ATOM 735 OG SER A 90 5.871 10.664 21.020 1.00 84.11 O
|
| 736 |
+
ATOM 736 C LYS A 91 10.093 6.076 24.261 1.00 92.96 C
|
| 737 |
+
ATOM 737 CA LYS A 91 8.751 6.081 23.535 1.00 93.74 C
|
| 738 |
+
ATOM 738 CB LYS A 91 8.687 4.918 22.543 1.00 92.40 C
|
| 739 |
+
ATOM 739 CD LYS A 91 7.317 3.545 20.938 1.00 80.36 C
|
| 740 |
+
ATOM 740 CE LYS A 91 5.974 3.401 20.236 1.00 73.15 C
|
| 741 |
+
ATOM 741 CG LYS A 91 7.319 4.721 21.907 1.00 84.92 C
|
| 742 |
+
ATOM 742 N LYS A 91 8.528 7.351 22.849 1.00 94.19 N
|
| 743 |
+
ATOM 743 NZ LYS A 91 5.980 2.273 19.257 1.00 66.85 N
|
| 744 |
+
ATOM 744 O LYS A 91 10.272 5.350 25.240 1.00 91.25 O
|
| 745 |
+
ATOM 745 C HIS A 92 12.847 8.403 24.470 1.00 89.67 C
|
| 746 |
+
ATOM 746 CA HIS A 92 12.383 6.967 24.249 1.00 90.85 C
|
| 747 |
+
ATOM 747 CB HIS A 92 13.338 6.248 23.294 1.00 88.68 C
|
| 748 |
+
ATOM 748 CD2 HIS A 92 13.055 3.674 23.441 1.00 72.88 C
|
| 749 |
+
ATOM 749 CE1 HIS A 92 11.829 3.392 21.644 1.00 73.60 C
|
| 750 |
+
ATOM 750 CG HIS A 92 12.863 4.891 22.880 1.00 80.52 C
|
| 751 |
+
ATOM 751 N HIS A 92 11.019 6.926 23.734 1.00 90.96 N
|
| 752 |
+
ATOM 752 ND1 HIS A 92 12.092 4.683 21.757 1.00 70.63 N
|
| 753 |
+
ATOM 753 NE2 HIS A 92 12.402 2.757 22.653 1.00 73.23 N
|
| 754 |
+
ATOM 754 O HIS A 92 12.667 9.258 23.600 1.00 87.26 O
|
| 755 |
+
ATOM 755 C ALA A 93 15.292 10.213 25.048 1.00 85.57 C
|
| 756 |
+
ATOM 756 CA ALA A 93 13.969 10.037 25.789 1.00 86.58 C
|
| 757 |
+
ATOM 757 CB ALA A 93 14.152 10.334 27.275 1.00 84.50 C
|
| 758 |
+
ATOM 758 N ALA A 93 13.436 8.691 25.601 1.00 86.92 N
|
| 759 |
+
ATOM 759 O ALA A 93 15.505 11.224 24.375 1.00 82.67 O
|
| 760 |
+
ATOM 760 C ASP A 94 18.130 10.441 24.029 1.00 86.54 C
|
| 761 |
+
ATOM 761 CA ASP A 94 17.393 9.115 24.204 1.00 87.07 C
|
| 762 |
+
ATOM 762 CB ASP A 94 17.124 8.477 22.840 1.00 83.81 C
|
| 763 |
+
ATOM 763 CG ASP A 94 16.955 6.970 22.913 1.00 74.44 C
|
| 764 |
+
ATOM 764 N ASP A 94 16.144 9.303 24.936 1.00 87.76 N
|
| 765 |
+
ATOM 765 O ASP A 94 18.467 10.826 22.906 1.00 81.60 O
|
| 766 |
+
ATOM 766 OD1 ASP A 94 17.102 6.392 24.011 1.00 64.47 O
|
| 767 |
+
ATOM 767 OD2 ASP A 94 16.675 6.354 21.861 1.00 70.02 O
|
| 768 |
+
ATOM 768 C GLY A 95 18.373 13.629 25.203 1.00 85.87 C
|
| 769 |
+
ATOM 769 CA GLY A 95 19.241 12.404 24.986 1.00 85.18 C
|
| 770 |
+
ATOM 770 N GLY A 95 18.494 11.157 25.032 1.00 85.26 N
|
| 771 |
+
ATOM 771 O GLY A 95 18.885 14.739 25.366 1.00 84.65 O
|
| 772 |
+
ATOM 772 C LEU A 96 15.991 14.699 26.951 1.00 90.30 C
|
| 773 |
+
ATOM 773 CA LEU A 96 16.172 14.568 25.442 1.00 90.88 C
|
| 774 |
+
ATOM 774 CB LEU A 96 14.815 14.335 24.772 1.00 90.24 C
|
| 775 |
+
ATOM 775 CD1 LEU A 96 13.404 14.255 22.702 1.00 86.40 C
|
| 776 |
+
ATOM 776 CD2 LEU A 96 15.691 15.283 22.620 1.00 86.74 C
|
| 777 |
+
ATOM 777 CG LEU A 96 14.825 14.197 23.249 1.00 89.11 C
|
| 778 |
+
ATOM 778 N LEU A 96 17.093 13.483 25.120 1.00 90.27 N
|
| 779 |
+
ATOM 779 O LEU A 96 16.295 13.767 27.699 1.00 89.03 O
|
| 780 |
+
ATOM 780 C CYS A 97 14.152 15.129 29.295 1.00 90.23 C
|
| 781 |
+
ATOM 781 CA CYS A 97 15.242 16.055 28.768 1.00 90.71 C
|
| 782 |
+
ATOM 782 CB CYS A 97 14.834 17.512 28.985 1.00 89.78 C
|
| 783 |
+
ATOM 783 N CYS A 97 15.506 15.801 27.356 1.00 90.39 N
|
| 784 |
+
ATOM 784 O CYS A 97 14.114 14.822 30.487 1.00 88.68 O
|
| 785 |
+
ATOM 785 SG CYS A 97 13.347 17.993 28.081 1.00 91.27 S
|
| 786 |
+
ATOM 786 C HIS A 98 11.583 13.275 27.470 1.00 91.57 C
|
| 787 |
+
ATOM 787 CA HIS A 98 12.162 13.874 28.747 1.00 91.38 C
|
| 788 |
+
ATOM 788 CB HIS A 98 11.072 14.622 29.517 1.00 90.28 C
|
| 789 |
+
ATOM 789 CD2 HIS A 98 10.008 13.423 31.556 1.00 79.99 C
|
| 790 |
+
ATOM 790 CE1 HIS A 98 8.465 12.293 30.485 1.00 81.69 C
|
| 791 |
+
ATOM 791 CG HIS A 98 10.124 13.720 30.241 1.00 85.55 C
|
| 792 |
+
ATOM 792 N HIS A 98 13.279 14.764 28.451 1.00 90.60 N
|
| 793 |
+
ATOM 793 ND1 HIS A 98 9.144 12.996 29.594 1.00 79.69 N
|
| 794 |
+
ATOM 794 NE2 HIS A 98 8.970 12.533 31.683 1.00 81.98 N
|
| 795 |
+
ATOM 795 O HIS A 98 11.732 13.846 26.387 1.00 90.91 O
|
| 796 |
+
ATOM 796 C ARG A 99 9.074 12.598 26.152 1.00 93.17 C
|
| 797 |
+
ATOM 797 CA ARG A 99 10.231 11.668 26.499 1.00 92.86 C
|
| 798 |
+
ATOM 798 CB ARG A 99 9.707 10.261 26.785 1.00 90.76 C
|
| 799 |
+
ATOM 799 CD ARG A 99 8.278 8.764 28.223 1.00 76.43 C
|
| 800 |
+
ATOM 800 CG ARG A 99 8.737 10.191 27.955 1.00 80.12 C
|
| 801 |
+
ATOM 801 CZ ARG A 99 6.143 8.665 29.465 1.00 67.96 C
|
| 802 |
+
ATOM 802 N ARG A 99 10.987 12.176 27.640 1.00 92.47 N
|
| 803 |
+
ATOM 803 NE ARG A 99 7.472 8.676 29.437 1.00 72.66 N
|
| 804 |
+
ATOM 804 NH1 ARG A 99 5.440 8.735 28.341 1.00 57.50 N
|
| 805 |
+
ATOM 805 NH2 ARG A 99 5.510 8.581 30.627 1.00 52.50 N
|
| 806 |
+
ATOM 806 O ARG A 99 8.567 13.317 27.016 1.00 92.63 O
|
| 807 |
+
ATOM 807 C LEU A 100 6.168 12.766 24.859 1.00 93.21 C
|
| 808 |
+
ATOM 808 CA LEU A 100 7.485 13.379 24.394 1.00 94.47 C
|
| 809 |
+
ATOM 809 CB LEU A 100 7.490 13.510 22.868 1.00 93.62 C
|
| 810 |
+
ATOM 810 CD1 LEU A 100 8.689 13.932 20.707 1.00 86.23 C
|
| 811 |
+
ATOM 811 CD2 LEU A 100 9.286 15.260 22.751 1.00 86.65 C
|
| 812 |
+
ATOM 812 CG LEU A 100 8.820 13.906 22.226 1.00 91.22 C
|
| 813 |
+
ATOM 813 N LEU A 100 8.618 12.576 24.841 1.00 93.89 N
|
| 814 |
+
ATOM 814 O LEU A 100 5.793 11.678 24.414 1.00 91.23 O
|
| 815 |
+
ATOM 815 C THR A 101 2.916 13.416 25.848 1.00 92.45 C
|
| 816 |
+
ATOM 816 CA THR A 101 4.224 12.806 26.345 1.00 93.36 C
|
| 817 |
+
ATOM 817 CB THR A 101 4.303 12.937 27.878 1.00 91.67 C
|
| 818 |
+
ATOM 818 CG2 THR A 101 5.496 12.165 28.434 1.00 74.49 C
|
| 819 |
+
ATOM 819 N THR A 101 5.368 13.439 25.699 1.00 93.82 N
|
| 820 |
+
ATOM 820 O THR A 101 1.919 12.711 25.681 1.00 90.15 O
|
| 821 |
+
ATOM 821 OG1 THR A 101 4.440 14.320 28.227 1.00 75.70 O
|
| 822 |
+
ATOM 822 C THR A 102 1.981 16.500 24.268 1.00 93.99 C
|
| 823 |
+
ATOM 823 CA THR A 102 1.696 15.435 25.323 1.00 93.64 C
|
| 824 |
+
ATOM 824 CB THR A 102 1.059 16.091 26.562 1.00 91.93 C
|
| 825 |
+
ATOM 825 CG2 THR A 102 -0.292 16.712 26.221 1.00 71.45 C
|
| 826 |
+
ATOM 826 N THR A 102 2.916 14.715 25.673 1.00 93.54 N
|
| 827 |
+
ATOM 827 O THR A 102 2.950 17.252 24.383 1.00 93.45 O
|
| 828 |
+
ATOM 828 OG1 THR A 102 0.876 15.100 27.580 1.00 73.10 O
|
| 829 |
+
ATOM 829 C VAL A 103 0.783 18.966 22.946 1.00 94.65 C
|
| 830 |
+
ATOM 830 CA VAL A 103 1.215 17.645 22.315 1.00 94.92 C
|
| 831 |
+
ATOM 831 CB VAL A 103 0.354 17.345 21.066 1.00 94.21 C
|
| 832 |
+
ATOM 832 CG1 VAL A 103 0.368 18.530 20.103 1.00 90.95 C
|
| 833 |
+
ATOM 833 CG2 VAL A 103 0.851 16.080 20.368 1.00 90.35 C
|
| 834 |
+
ATOM 834 N VAL A 103 1.121 16.573 23.300 1.00 94.74 N
|
| 835 |
+
ATOM 835 O VAL A 103 -0.211 19.018 23.675 1.00 93.94 O
|
| 836 |
+
ATOM 836 C CYS A 104 -0.112 21.774 22.810 1.00 93.08 C
|
| 837 |
+
ATOM 837 CA CYS A 104 1.250 21.299 23.300 1.00 94.39 C
|
| 838 |
+
ATOM 838 CB CYS A 104 2.328 22.302 22.890 1.00 93.33 C
|
| 839 |
+
ATOM 839 N CYS A 104 1.560 19.973 22.778 1.00 94.31 N
|
| 840 |
+
ATOM 840 O CYS A 104 -0.382 21.764 21.607 1.00 90.57 O
|
| 841 |
+
ATOM 841 SG CYS A 104 2.151 23.921 23.672 1.00 87.52 S
|
| 842 |
+
ATOM 842 C PRO A 105 -2.149 24.078 22.570 1.00 88.25 C
|
| 843 |
+
ATOM 843 CA PRO A 105 -2.288 22.737 23.287 1.00 89.87 C
|
| 844 |
+
ATOM 844 CB PRO A 105 -3.074 22.894 24.591 1.00 88.25 C
|
| 845 |
+
ATOM 845 CD PRO A 105 -0.883 21.986 25.127 1.00 84.39 C
|
| 846 |
+
ATOM 846 CG PRO A 105 -2.303 22.104 25.599 1.00 84.64 C
|
| 847 |
+
ATOM 847 N PRO A 105 -1.001 22.197 23.732 1.00 90.82 N
|
| 848 |
+
ATOM 848 O PRO A 105 -1.233 24.849 22.867 1.00 85.23 O
|
| 849 |
+
ATOM 849 C THR A 106 -3.531 26.686 21.590 1.00 76.11 C
|
| 850 |
+
ATOM 850 CA THR A 106 -2.872 25.598 20.747 1.00 78.03 C
|
| 851 |
+
ATOM 851 CB THR A 106 -3.586 25.495 19.387 1.00 73.28 C
|
| 852 |
+
ATOM 852 CG2 THR A 106 -2.757 24.692 18.390 1.00 65.01 C
|
| 853 |
+
ATOM 853 N THR A 106 -2.886 24.320 21.450 1.00 79.41 N
|
| 854 |
+
ATOM 854 O THR A 106 -4.455 26.409 22.358 1.00 70.71 O
|
| 855 |
+
ATOM 855 OG1 THR A 106 -4.854 24.851 19.566 1.00 65.98 O
|
| 856 |
+
TER 856 THR A 106
|
| 857 |
+
END
|
1o4a/1o4a_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1p6e/1p6e_ligand.mol2
ADDED
|
@@ -0,0 +1,145 @@
|
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|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1p6e_ligand
|
| 7 |
+
65 64 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C14 41.5130 21.3400 -4.8090 C.3 1 PC5 -0.0651
|
| 14 |
+
2 C13 41.1310 22.6980 -4.1460 C.3 1 PC5 -0.0537
|
| 15 |
+
3 C12 40.5620 22.5520 -2.7150 C.3 1 PC5 -0.0350
|
| 16 |
+
4 C11 41.3530 23.5270 -1.8280 C.3 1 PC5 0.0487
|
| 17 |
+
5 C10 41.0450 23.6920 -0.3220 C.2 1 PC5 0.2338
|
| 18 |
+
6 O7 41.8350 24.4190 0.3230 O.2 1 PC5 -0.3704
|
| 19 |
+
7 O6 39.8940 23.0260 0.4090 O.3 1 PC5 -0.2738
|
| 20 |
+
8 C9 39.5420 22.9120 1.8490 C.3 1 PC5 0.1101
|
| 21 |
+
9 C8 39.2150 24.2070 2.6180 C.3 1 PC5 0.1462
|
| 22 |
+
10 O5 38.0140 24.7400 1.9900 O.3 1 PC5 -0.2679
|
| 23 |
+
11 C15 37.9040 25.8290 0.9800 C.2 1 PC5 0.2341
|
| 24 |
+
12 O8 38.7270 26.7760 1.0140 O.2 1 PC5 -0.3704
|
| 25 |
+
13 C16 36.5150 26.0380 0.2940 C.3 1 PC5 0.0487
|
| 26 |
+
14 C17 36.4540 25.9970 -1.2460 C.3 1 PC5 -0.0350
|
| 27 |
+
15 C18 36.7440 24.5750 -1.7910 C.3 1 PC5 -0.0537
|
| 28 |
+
16 C19 37.0630 24.5790 -3.3080 C.3 1 PC5 -0.0651
|
| 29 |
+
17 C7 39.0260 24.2420 4.1780 C.3 1 PC5 0.1326
|
| 30 |
+
18 O1 39.4480 23.1550 5.0690 O.3 1 PC5 -0.2211
|
| 31 |
+
19 P1 40.9100 22.9500 5.8300 P.3 1 PC5 0.2313
|
| 32 |
+
20 S2 41.9920 24.3750 6.1020 S.3 1 PC5 -0.0118
|
| 33 |
+
21 S3 40.7560 21.9030 7.4600 S.2 1 PC5 -0.4465
|
| 34 |
+
22 O4 41.4750 21.9360 4.6340 O.3 1 PC5 -0.2189
|
| 35 |
+
23 C5 42.7790 21.9370 3.9290 C.3 1 PC5 0.1392
|
| 36 |
+
24 C4 43.2030 20.5880 3.2400 C.3 1 PC5 0.0013
|
| 37 |
+
25 N1 42.4160 19.8370 2.0870 N.4 1 PC5 0.2389
|
| 38 |
+
26 C1 43.1230 18.5480 1.7160 C.3 1 PC5 -0.0417
|
| 39 |
+
27 C2 40.9950 19.3930 2.4450 C.3 1 PC5 -0.0417
|
| 40 |
+
28 C3 42.4610 20.5870 0.7590 C.3 1 PC5 -0.0417
|
| 41 |
+
29 H1 41.9080 21.5234 -5.8191 H 1 PC5 0.0230
|
| 42 |
+
30 H2 40.6206 20.7002 -4.8749 H 1 PC5 0.0230
|
| 43 |
+
31 H3 42.2800 20.8380 -4.2010 H 1 PC5 0.0230
|
| 44 |
+
32 H4 40.3725 23.1896 -4.7730 H 1 PC5 0.0264
|
| 45 |
+
33 H5 42.0319 23.3274 -4.0991 H 1 PC5 0.0264
|
| 46 |
+
34 H6 40.6943 21.5203 -2.3571 H 1 PC5 0.0291
|
| 47 |
+
35 H7 39.4928 22.8100 -2.7032 H 1 PC5 0.0291
|
| 48 |
+
36 H8 41.2312 24.5229 -2.2789 H 1 PC5 0.0518
|
| 49 |
+
37 H9 42.4072 23.2202 -1.8957 H 1 PC5 0.0518
|
| 50 |
+
38 H10 40.3934 22.4358 2.3573 H 1 PC5 0.0644
|
| 51 |
+
39 H11 38.6603 22.2581 1.9196 H 1 PC5 0.0644
|
| 52 |
+
40 H12 40.0504 24.8931 2.4148 H 1 PC5 0.0706
|
| 53 |
+
41 H13 36.1391 27.0223 0.6100 H 1 PC5 0.0518
|
| 54 |
+
42 H14 35.8436 25.2514 0.6688 H 1 PC5 0.0518
|
| 55 |
+
43 H15 37.2020 26.6941 -1.6516 H 1 PC5 0.0291
|
| 56 |
+
44 H16 35.4499 26.3062 -1.5719 H 1 PC5 0.0291
|
| 57 |
+
45 H17 35.8608 23.9428 -1.6172 H 1 PC5 0.0264
|
| 58 |
+
46 H18 37.6059 24.1578 -1.2496 H 1 PC5 0.0264
|
| 59 |
+
47 H19 37.2605 23.5503 -3.6438 H 1 PC5 0.0230
|
| 60 |
+
48 H20 37.9500 25.2022 -3.4946 H 1 PC5 0.0230
|
| 61 |
+
49 H21 36.2049 24.9872 -3.8621 H 1 PC5 0.0230
|
| 62 |
+
50 H22 37.9464 24.3677 4.3474 H 1 PC5 0.0687
|
| 63 |
+
51 H23 39.5587 25.1395 4.5254 H 1 PC5 0.0687
|
| 64 |
+
52 H24 41.6062 24.9540 6.8314 H 1 PC5 0.1337
|
| 65 |
+
53 H25 43.5561 22.1964 4.6631 H 1 PC5 0.0710
|
| 66 |
+
54 H26 42.7374 22.7121 3.1496 H 1 PC5 0.0710
|
| 67 |
+
55 H27 43.2774 19.8580 4.0594 H 1 PC5 0.0844
|
| 68 |
+
56 H28 44.2044 20.7789 2.8269 H 1 PC5 0.0844
|
| 69 |
+
57 H29 42.5642 18.0406 0.9158 H 1 PC5 0.0778
|
| 70 |
+
58 H30 43.1772 17.8926 2.5978 H 1 PC5 0.0778
|
| 71 |
+
59 H31 44.1404 18.7757 1.3652 H 1 PC5 0.0778
|
| 72 |
+
60 H32 40.3977 20.2712 2.7315 H 1 PC5 0.0778
|
| 73 |
+
61 H33 41.0329 18.6852 3.2861 H 1 PC5 0.0778
|
| 74 |
+
62 H34 40.5334 18.9038 1.5746 H 1 PC5 0.0778
|
| 75 |
+
63 H35 43.4970 20.8862 0.5418 H 1 PC5 0.0778
|
| 76 |
+
64 H36 41.8262 21.4831 0.8223 H 1 PC5 0.0778
|
| 77 |
+
65 H37 42.0924 19.9324 -0.0445 H 1 PC5 0.0778
|
| 78 |
+
@<TRIPOS>BOND
|
| 79 |
+
1 1 2 1
|
| 80 |
+
2 2 3 1
|
| 81 |
+
3 3 4 1
|
| 82 |
+
4 4 5 1
|
| 83 |
+
5 5 6 2
|
| 84 |
+
6 5 7 1
|
| 85 |
+
7 7 8 1
|
| 86 |
+
8 8 9 1
|
| 87 |
+
9 9 10 1
|
| 88 |
+
10 9 17 1
|
| 89 |
+
11 10 11 1
|
| 90 |
+
12 11 12 2
|
| 91 |
+
13 11 13 1
|
| 92 |
+
14 13 14 1
|
| 93 |
+
15 14 15 1
|
| 94 |
+
16 15 16 1
|
| 95 |
+
17 17 18 1
|
| 96 |
+
18 18 19 1
|
| 97 |
+
19 19 20 1
|
| 98 |
+
20 19 21 2
|
| 99 |
+
21 19 22 1
|
| 100 |
+
22 22 23 1
|
| 101 |
+
23 23 24 1
|
| 102 |
+
24 24 25 1
|
| 103 |
+
25 25 26 1
|
| 104 |
+
26 25 27 1
|
| 105 |
+
27 25 28 1
|
| 106 |
+
28 1 29 1
|
| 107 |
+
29 1 30 1
|
| 108 |
+
30 1 31 1
|
| 109 |
+
31 2 32 1
|
| 110 |
+
32 2 33 1
|
| 111 |
+
33 3 34 1
|
| 112 |
+
34 3 35 1
|
| 113 |
+
35 4 36 1
|
| 114 |
+
36 4 37 1
|
| 115 |
+
37 8 38 1
|
| 116 |
+
38 8 39 1
|
| 117 |
+
39 9 40 1
|
| 118 |
+
40 13 41 1
|
| 119 |
+
41 13 42 1
|
| 120 |
+
42 14 43 1
|
| 121 |
+
43 14 44 1
|
| 122 |
+
44 15 45 1
|
| 123 |
+
45 15 46 1
|
| 124 |
+
46 16 47 1
|
| 125 |
+
47 16 48 1
|
| 126 |
+
48 16 49 1
|
| 127 |
+
49 17 50 1
|
| 128 |
+
50 17 51 1
|
| 129 |
+
51 20 52 1
|
| 130 |
+
52 23 53 1
|
| 131 |
+
53 23 54 1
|
| 132 |
+
54 24 55 1
|
| 133 |
+
55 24 56 1
|
| 134 |
+
56 26 57 1
|
| 135 |
+
57 26 58 1
|
| 136 |
+
58 26 59 1
|
| 137 |
+
59 27 60 1
|
| 138 |
+
60 27 61 1
|
| 139 |
+
61 27 62 1
|
| 140 |
+
62 28 63 1
|
| 141 |
+
63 28 64 1
|
| 142 |
+
64 28 65 1
|
| 143 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 144 |
+
1 PC5 1
|
| 145 |
+
|
1p6e/1p6e_ligand.sdf
ADDED
|
@@ -0,0 +1,135 @@
|
|
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|
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|
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|
|
|
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|
|
|
| 1 |
+
1p6e_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
65 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
41.5130 21.3400 -4.8090 C 0 0 0 0 0
|
| 6 |
+
41.1310 22.6980 -4.1460 C 0 0 0 0 0
|
| 7 |
+
40.5620 22.5520 -2.7150 C 0 0 0 0 0
|
| 8 |
+
41.3530 23.5270 -1.8280 C 0 0 0 0 0
|
| 9 |
+
41.0450 23.6920 -0.3220 C 0 0 0 0 0
|
| 10 |
+
41.8350 24.4190 0.3230 O 0 0 0 0 0
|
| 11 |
+
39.8940 23.0260 0.4090 O 0 0 0 0 0
|
| 12 |
+
39.5420 22.9120 1.8490 C 0 0 0 0 0
|
| 13 |
+
39.2150 24.2070 2.6180 C 0 0 0 0 0
|
| 14 |
+
38.0140 24.7400 1.9900 O 0 0 0 0 0
|
| 15 |
+
37.9040 25.8290 0.9800 C 0 0 0 0 0
|
| 16 |
+
38.7270 26.7760 1.0140 O 0 0 0 0 0
|
| 17 |
+
36.5150 26.0380 0.2940 C 0 0 0 0 0
|
| 18 |
+
36.4540 25.9970 -1.2460 C 0 0 0 0 0
|
| 19 |
+
36.7440 24.5750 -1.7910 C 0 0 0 0 0
|
| 20 |
+
37.0630 24.5790 -3.3080 C 0 0 0 0 0
|
| 21 |
+
39.0260 24.2420 4.1780 C 0 0 0 0 0
|
| 22 |
+
39.4480 23.1550 5.0690 O 0 0 0 0 0
|
| 23 |
+
40.9100 22.9500 5.8300 P 0 0 0 0 0
|
| 24 |
+
41.9920 24.3750 6.1020 S 0 0 0 0 0
|
| 25 |
+
40.7560 21.9030 7.4600 S 0 0 0 0 0
|
| 26 |
+
41.4750 21.9360 4.6340 O 0 0 0 0 0
|
| 27 |
+
42.7790 21.9370 3.9290 C 0 0 0 0 0
|
| 28 |
+
43.2030 20.5880 3.2400 C 0 0 0 0 0
|
| 29 |
+
42.4160 19.8370 2.0870 N 0 3 0 0 0
|
| 30 |
+
43.1230 18.5480 1.7160 C 0 0 0 0 0
|
| 31 |
+
40.9950 19.3930 2.4450 C 0 0 0 0 0
|
| 32 |
+
42.4610 20.5870 0.7590 C 0 0 0 0 0
|
| 33 |
+
42.2730 20.8436 -4.2056 H 0 0 0 0 0
|
| 34 |
+
40.6280 20.7070 -4.8736 H 0 0 0 0 0
|
| 35 |
+
41.9042 21.5231 -5.8098 H 0 0 0 0 0
|
| 36 |
+
40.3550 23.1543 -4.7606 H 0 0 0 0 0
|
| 37 |
+
42.0408 23.2942 -4.0761 H 0 0 0 0 0
|
| 38 |
+
40.6654 21.5277 -2.3570 H 0 0 0 0 0
|
| 39 |
+
39.4968 22.7821 -2.6936 H 0 0 0 0 0
|
| 40 |
+
41.1184 24.5053 -2.2476 H 0 0 0 0 0
|
| 41 |
+
42.3656 23.1237 -1.8412 H 0 0 0 0 0
|
| 42 |
+
40.4299 22.5047 2.3326 H 0 0 0 0 0
|
| 43 |
+
38.6273 22.3199 1.8773 H 0 0 0 0 0
|
| 44 |
+
40.1403 24.7778 2.5393 H 0 0 0 0 0
|
| 45 |
+
36.2060 27.0466 0.5686 H 0 0 0 0 0
|
| 46 |
+
35.8986 25.2041 0.6298 H 0 0 0 0 0
|
| 47 |
+
37.2098 26.6771 -1.6388 H 0 0 0 0 0
|
| 48 |
+
35.4511 26.2878 -1.5588 H 0 0 0 0 0
|
| 49 |
+
35.8541 23.9653 -1.6345 H 0 0 0 0 0
|
| 50 |
+
37.6135 24.1821 -1.2640 H 0 0 0 0 0
|
| 51 |
+
36.2120 24.9837 -3.8559 H 0 0 0 0 0
|
| 52 |
+
37.9420 25.1969 -3.4915 H 0 0 0 0 0
|
| 53 |
+
37.2585 23.5592 -3.6396 H 0 0 0 0 0
|
| 54 |
+
37.9421 24.2453 4.2929 H 0 0 0 0 0
|
| 55 |
+
39.6654 25.0703 4.4831 H 0 0 0 0 0
|
| 56 |
+
42.0859 25.0794 4.9777 H 0 0 0 0 0
|
| 57 |
+
43.5337 22.1388 4.6891 H 0 0 0 0 0
|
| 58 |
+
42.6893 22.6707 3.1279 H 0 0 0 0 0
|
| 59 |
+
43.1188 19.8804 4.0648 H 0 0 0 0 0
|
| 60 |
+
44.1222 20.8772 2.7306 H 0 0 0 0 0
|
| 61 |
+
44.1309 18.7749 1.3686 H 0 0 0 0 0
|
| 62 |
+
43.1761 17.8995 2.5905 H 0 0 0 0 0
|
| 63 |
+
42.5684 18.0461 0.9231 H 0 0 0 0 0
|
| 64 |
+
41.0324 18.7075 3.2916 H 0 0 0 0 0
|
| 65 |
+
40.3985 20.2663 2.7090 H 0 0 0 0 0
|
| 66 |
+
40.5461 18.8903 1.5883 H 0 0 0 0 0
|
| 67 |
+
42.0117 21.5722 0.8842 H 0 0 0 0 0
|
| 68 |
+
43.4975 20.6968 0.4402 H 0 0 0 0 0
|
| 69 |
+
41.9058 20.0259 0.0073 H 0 0 0 0 0
|
| 70 |
+
1 2 1 0 0 0
|
| 71 |
+
2 3 1 0 0 0
|
| 72 |
+
3 4 1 0 0 0
|
| 73 |
+
4 5 1 0 0 0
|
| 74 |
+
5 6 2 0 0 0
|
| 75 |
+
5 7 1 0 0 0
|
| 76 |
+
7 8 1 0 0 0
|
| 77 |
+
8 9 1 0 0 0
|
| 78 |
+
9 10 1 0 0 0
|
| 79 |
+
9 17 1 0 0 0
|
| 80 |
+
10 11 1 0 0 0
|
| 81 |
+
11 12 2 0 0 0
|
| 82 |
+
11 13 1 0 0 0
|
| 83 |
+
13 14 1 0 0 0
|
| 84 |
+
14 15 1 0 0 0
|
| 85 |
+
15 16 1 0 0 0
|
| 86 |
+
17 18 1 0 0 0
|
| 87 |
+
18 19 1 0 0 0
|
| 88 |
+
19 20 1 0 0 0
|
| 89 |
+
19 21 2 0 0 0
|
| 90 |
+
19 22 1 0 0 0
|
| 91 |
+
22 23 1 0 0 0
|
| 92 |
+
23 24 1 0 0 0
|
| 93 |
+
24 25 1 0 0 0
|
| 94 |
+
25 26 1 0 0 0
|
| 95 |
+
25 27 1 0 0 0
|
| 96 |
+
25 28 1 0 0 0
|
| 97 |
+
1 29 1 0 0 0
|
| 98 |
+
1 30 1 0 0 0
|
| 99 |
+
1 31 1 0 0 0
|
| 100 |
+
2 32 1 0 0 0
|
| 101 |
+
2 33 1 0 0 0
|
| 102 |
+
3 34 1 0 0 0
|
| 103 |
+
3 35 1 0 0 0
|
| 104 |
+
4 36 1 0 0 0
|
| 105 |
+
4 37 1 0 0 0
|
| 106 |
+
8 38 1 0 0 0
|
| 107 |
+
8 39 1 0 0 0
|
| 108 |
+
9 40 1 0 0 0
|
| 109 |
+
13 41 1 0 0 0
|
| 110 |
+
13 42 1 0 0 0
|
| 111 |
+
14 43 1 0 0 0
|
| 112 |
+
14 44 1 0 0 0
|
| 113 |
+
15 45 1 0 0 0
|
| 114 |
+
15 46 1 0 0 0
|
| 115 |
+
16 47 1 0 0 0
|
| 116 |
+
16 48 1 0 0 0
|
| 117 |
+
16 49 1 0 0 0
|
| 118 |
+
17 50 1 0 0 0
|
| 119 |
+
17 51 1 0 0 0
|
| 120 |
+
20 52 1 0 0 0
|
| 121 |
+
23 53 1 0 0 0
|
| 122 |
+
23 54 1 0 0 0
|
| 123 |
+
24 55 1 0 0 0
|
| 124 |
+
24 56 1 0 0 0
|
| 125 |
+
26 57 1 0 0 0
|
| 126 |
+
26 58 1 0 0 0
|
| 127 |
+
26 59 1 0 0 0
|
| 128 |
+
27 60 1 0 0 0
|
| 129 |
+
27 61 1 0 0 0
|
| 130 |
+
27 62 1 0 0 0
|
| 131 |
+
28 63 1 0 0 0
|
| 132 |
+
28 64 1 0 0 0
|
| 133 |
+
28 65 1 0 0 0
|
| 134 |
+
M END
|
| 135 |
+
$$$$
|
1p6e/1p6e_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1p6e/1p6e_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qb9/1qb9_ligand.mol2
ADDED
|
@@ -0,0 +1,159 @@
|
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|
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|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1qb9_ligand
|
| 7 |
+
69 74 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 19.6800 2.1500 53.8100 N.pl3 1 806 -0.2722
|
| 14 |
+
2 C1 19.9090 1.5210 54.9540 C.cat 1 806 0.2351
|
| 15 |
+
3 N2 18.8690 0.7860 55.3640 N.pl3 1 806 -0.2722
|
| 16 |
+
4 C2 21.0750 1.6030 55.7630 C.ar 1 806 0.0240
|
| 17 |
+
5 C3 22.2160 2.3270 55.3700 C.ar 1 806 -0.0525
|
| 18 |
+
6 C4 23.3650 2.3730 56.2070 C.ar 1 806 -0.0258
|
| 19 |
+
7 C5 24.5020 3.1220 55.8000 C.ar 1 806 -0.0526
|
| 20 |
+
8 C6 25.6700 3.1410 56.6190 C.ar 1 806 -0.0153
|
| 21 |
+
9 C7 25.6610 2.4280 57.8380 C.ar 1 806 -0.0543
|
| 22 |
+
10 C8 24.5350 1.7160 58.2620 C.ar 1 806 -0.0566
|
| 23 |
+
11 C9 23.3760 1.6660 57.4410 C.ar 1 806 -0.0222
|
| 24 |
+
12 C10 22.2570 0.9260 57.8630 C.ar 1 806 -0.0568
|
| 25 |
+
13 C11 21.1210 0.9080 57.0200 C.ar 1 806 -0.0582
|
| 26 |
+
14 C12 26.9010 3.9020 56.1750 C.3 1 806 0.0810
|
| 27 |
+
15 N21 28.1230 3.1900 56.5870 N.pl3 1 806 -0.2512
|
| 28 |
+
16 C21 28.8770 3.5270 57.6880 C.ar 1 806 0.0680
|
| 29 |
+
17 C22 29.9340 2.6340 57.8400 C.ar 1 806 -0.0084
|
| 30 |
+
18 C23 29.8170 1.7300 56.8040 C.ar 1 806 -0.0118
|
| 31 |
+
19 C24 28.6860 2.0890 56.0410 C.ar 1 806 0.0620
|
| 32 |
+
20 C25 30.6510 0.6320 56.5360 C.ar 1 806 -0.0735
|
| 33 |
+
21 C26 30.3180 -0.1420 55.4170 C.ar 1 806 -0.0437
|
| 34 |
+
22 C27 29.1710 0.1870 54.6210 C.ar 1 806 0.0816
|
| 35 |
+
23 C28 28.3620 1.2810 54.9170 C.ar 1 806 -0.0120
|
| 36 |
+
24 C29 30.8970 2.6960 58.8640 C.ar 1 806 -0.0698
|
| 37 |
+
25 C30 30.7770 3.7480 59.7920 C.ar 1 806 -0.0761
|
| 38 |
+
26 C31 29.7080 4.6710 59.6700 C.ar 1 806 -0.0741
|
| 39 |
+
27 C32 28.7530 4.5750 58.6320 C.ar 1 806 -0.0411
|
| 40 |
+
28 O 28.9380 -0.6660 53.5510 O.3 1 806 -0.3181
|
| 41 |
+
29 C41 29.8570 -1.8200 53.3930 C.3 1 806 0.0847
|
| 42 |
+
30 C42 31.3180 -1.3350 53.1880 C.3 1 806 -0.0006
|
| 43 |
+
31 C43 31.6910 -1.3610 51.6590 C.3 1 806 0.0406
|
| 44 |
+
32 N41 31.7100 -2.7510 51.2380 N.pl3 1 806 -0.2757
|
| 45 |
+
33 C44 30.4790 -3.4770 51.5120 C.3 1 806 0.0406
|
| 46 |
+
34 C45 29.3770 -2.6870 52.2250 C.3 1 806 -0.0006
|
| 47 |
+
35 C46 32.7940 -3.3460 50.6280 C.2 1 806 0.0876
|
| 48 |
+
36 N42 32.7680 -4.6500 50.2360 N.2 1 806 -0.3924
|
| 49 |
+
37 C47 34.0800 -2.6720 50.3310 C.3 1 806 0.0185
|
| 50 |
+
38 H1 18.7889 2.0076 53.3134 H 1 806 0.3181
|
| 51 |
+
39 H2 20.3931 2.7811 53.4176 H 1 806 0.3181
|
| 52 |
+
40 H3 18.9306 0.2513 56.2422 H 1 806 0.3181
|
| 53 |
+
41 H4 18.0067 0.7548 54.8015 H 1 806 0.3181
|
| 54 |
+
42 H5 22.2192 2.8535 54.4224 H 1 806 0.0603
|
| 55 |
+
43 H6 24.4819 3.6776 54.8694 H 1 806 0.0532
|
| 56 |
+
44 H7 26.5487 2.4329 58.4601 H 1 806 0.0587
|
| 57 |
+
45 H8 24.5460 1.2023 59.2165 H 1 806 0.0620
|
| 58 |
+
46 H9 22.2647 0.3870 58.8035 H 1 806 0.0619
|
| 59 |
+
47 H10 20.2490 0.3466 57.3354 H 1 806 0.0598
|
| 60 |
+
48 H11 26.8930 4.9023 56.6325 H 1 806 0.0745
|
| 61 |
+
49 H12 26.8908 3.9998 55.0794 H 1 806 0.0745
|
| 62 |
+
50 H13 31.5051 0.3966 57.1606 H 1 806 0.0561
|
| 63 |
+
51 H14 30.9312 -0.9953 55.1508 H 1 806 0.0463
|
| 64 |
+
52 H15 27.5004 1.5125 54.3013 H 1 806 0.0451
|
| 65 |
+
53 H16 31.6956 1.9664 58.9352 H 1 806 0.0565
|
| 66 |
+
54 H17 31.4978 3.8515 60.5950 H 1 806 0.0514
|
| 67 |
+
55 H18 29.6203 5.4735 60.3934 H 1 806 0.0560
|
| 68 |
+
56 H19 27.9414 5.2900 58.5602 H 1 806 0.0536
|
| 69 |
+
57 H20 29.8233 -2.4245 54.3114 H 1 806 0.0651
|
| 70 |
+
58 H21 32.0013 -1.9973 53.7398 H 1 806 0.0315
|
| 71 |
+
59 H22 31.4163 -0.3076 53.5683 H 1 806 0.0315
|
| 72 |
+
60 H23 32.6821 -0.9088 51.5064 H 1 806 0.0536
|
| 73 |
+
61 H24 30.9404 -0.8034 51.0797 H 1 806 0.0536
|
| 74 |
+
62 H25 30.7322 -4.3434 52.1407 H 1 806 0.0536
|
| 75 |
+
63 H26 30.0739 -3.8271 50.5511 H 1 806 0.0536
|
| 76 |
+
64 H27 28.8959 -2.0291 51.4863 H 1 806 0.0315
|
| 77 |
+
65 H28 28.6388 -3.4044 52.6129 H 1 806 0.0315
|
| 78 |
+
66 H29 33.5753 -5.0591 49.7922 H 1 806 0.0591
|
| 79 |
+
67 H30 34.7625 -3.3832 49.8428 H 1 806 0.0525
|
| 80 |
+
68 H31 34.5317 -2.3147 51.2681 H 1 806 0.0525
|
| 81 |
+
69 H32 33.9003 -1.8179 49.6615 H 1 806 0.0525
|
| 82 |
+
@<TRIPOS>BOND
|
| 83 |
+
1 1 2 ar
|
| 84 |
+
2 2 4 1
|
| 85 |
+
3 2 3 ar
|
| 86 |
+
4 4 13 ar
|
| 87 |
+
5 4 5 ar
|
| 88 |
+
6 5 6 ar
|
| 89 |
+
7 6 11 ar
|
| 90 |
+
8 6 7 ar
|
| 91 |
+
9 7 8 ar
|
| 92 |
+
10 8 14 1
|
| 93 |
+
11 8 9 ar
|
| 94 |
+
12 9 10 ar
|
| 95 |
+
13 10 11 ar
|
| 96 |
+
14 11 12 ar
|
| 97 |
+
15 12 13 ar
|
| 98 |
+
16 14 15 1
|
| 99 |
+
17 15 19 1
|
| 100 |
+
18 15 16 1
|
| 101 |
+
19 16 27 ar
|
| 102 |
+
20 16 17 ar
|
| 103 |
+
21 17 24 ar
|
| 104 |
+
22 17 18 1
|
| 105 |
+
23 18 20 ar
|
| 106 |
+
24 18 19 ar
|
| 107 |
+
25 19 23 ar
|
| 108 |
+
26 23 22 ar
|
| 109 |
+
27 22 28 1
|
| 110 |
+
28 22 21 ar
|
| 111 |
+
29 21 20 ar
|
| 112 |
+
30 28 29 1
|
| 113 |
+
31 29 34 1
|
| 114 |
+
32 29 30 1
|
| 115 |
+
33 30 31 1
|
| 116 |
+
34 31 32 1
|
| 117 |
+
35 32 35 1
|
| 118 |
+
36 32 33 1
|
| 119 |
+
37 33 34 1
|
| 120 |
+
38 35 37 1
|
| 121 |
+
39 35 36 2
|
| 122 |
+
40 24 25 ar
|
| 123 |
+
41 25 26 ar
|
| 124 |
+
42 26 27 ar
|
| 125 |
+
43 1 38 1
|
| 126 |
+
44 1 39 1
|
| 127 |
+
45 3 40 1
|
| 128 |
+
46 3 41 1
|
| 129 |
+
47 5 42 1
|
| 130 |
+
48 7 43 1
|
| 131 |
+
49 9 44 1
|
| 132 |
+
50 10 45 1
|
| 133 |
+
51 12 46 1
|
| 134 |
+
52 13 47 1
|
| 135 |
+
53 14 48 1
|
| 136 |
+
54 14 49 1
|
| 137 |
+
55 20 50 1
|
| 138 |
+
56 21 51 1
|
| 139 |
+
57 23 52 1
|
| 140 |
+
58 24 53 1
|
| 141 |
+
59 25 54 1
|
| 142 |
+
60 26 55 1
|
| 143 |
+
61 27 56 1
|
| 144 |
+
62 29 57 1
|
| 145 |
+
63 30 58 1
|
| 146 |
+
64 30 59 1
|
| 147 |
+
65 31 60 1
|
| 148 |
+
66 31 61 1
|
| 149 |
+
67 33 62 1
|
| 150 |
+
68 33 63 1
|
| 151 |
+
69 34 64 1
|
| 152 |
+
70 34 65 1
|
| 153 |
+
71 36 66 1
|
| 154 |
+
72 37 67 1
|
| 155 |
+
73 37 68 1
|
| 156 |
+
74 37 69 1
|
| 157 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 158 |
+
1 806 1
|
| 159 |
+
|
1qb9/1qb9_ligand.sdf
ADDED
|
@@ -0,0 +1,147 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1qb9_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
68 73 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
19.6800 2.1500 53.8100 N 0 0 0 0 0
|
| 6 |
+
19.9090 1.5210 54.9540 C 0 0 0 0 0
|
| 7 |
+
18.8690 0.7860 55.3640 N 0 0 0 0 0
|
| 8 |
+
21.0750 1.6030 55.7630 C 0 0 0 0 0
|
| 9 |
+
22.2160 2.3270 55.3700 C 0 0 0 0 0
|
| 10 |
+
23.3650 2.3730 56.2070 C 0 0 0 0 0
|
| 11 |
+
24.5020 3.1220 55.8000 C 0 0 0 0 0
|
| 12 |
+
25.6700 3.1410 56.6190 C 0 0 0 0 0
|
| 13 |
+
25.6610 2.4280 57.8380 C 0 0 0 0 0
|
| 14 |
+
24.5350 1.7160 58.2620 C 0 0 0 0 0
|
| 15 |
+
23.3760 1.6660 57.4410 C 0 0 0 0 0
|
| 16 |
+
22.2570 0.9260 57.8630 C 0 0 0 0 0
|
| 17 |
+
21.1210 0.9080 57.0200 C 0 0 0 0 0
|
| 18 |
+
26.9010 3.9020 56.1750 C 0 0 0 0 0
|
| 19 |
+
28.1230 3.1900 56.5870 N 0 0 0 0 0
|
| 20 |
+
28.8770 3.5270 57.6880 C 0 0 0 0 0
|
| 21 |
+
29.9340 2.6340 57.8400 C 0 0 0 0 0
|
| 22 |
+
29.8170 1.7300 56.8040 C 0 0 0 0 0
|
| 23 |
+
28.6860 2.0890 56.0410 C 0 0 0 0 0
|
| 24 |
+
30.6510 0.6320 56.5360 C 0 0 0 0 0
|
| 25 |
+
30.3180 -0.1420 55.4170 C 0 0 0 0 0
|
| 26 |
+
29.1710 0.1870 54.6210 C 0 0 0 0 0
|
| 27 |
+
28.3620 1.2810 54.9170 C 0 0 0 0 0
|
| 28 |
+
30.8970 2.6960 58.8640 C 0 0 0 0 0
|
| 29 |
+
30.7770 3.7480 59.7920 C 0 0 0 0 0
|
| 30 |
+
29.7080 4.6710 59.6700 C 0 0 0 0 0
|
| 31 |
+
28.7530 4.5750 58.6320 C 0 0 0 0 0
|
| 32 |
+
28.9380 -0.6660 53.5510 O 0 0 0 0 0
|
| 33 |
+
29.8570 -1.8200 53.3930 C 0 0 0 0 0
|
| 34 |
+
31.3180 -1.3350 53.1880 C 0 0 0 0 0
|
| 35 |
+
31.6910 -1.3610 51.6590 C 0 0 0 0 0
|
| 36 |
+
31.7100 -2.7510 51.2380 N 0 0 0 0 0
|
| 37 |
+
30.4790 -3.4770 51.5120 C 0 0 0 0 0
|
| 38 |
+
29.3770 -2.6870 52.2250 C 0 0 0 0 0
|
| 39 |
+
32.7940 -3.3460 50.6280 C 0 0 0 0 0
|
| 40 |
+
32.7680 -4.6500 50.2360 N 0 0 0 0 0
|
| 41 |
+
34.0800 -2.6720 50.3310 C 0 0 0 0 0
|
| 42 |
+
18.7810 2.0428 53.3401 H 0 0 0 0 0
|
| 43 |
+
18.0151 0.7552 54.8069 H 0 0 0 0 0
|
| 44 |
+
18.9300 0.2565 56.2337 H 0 0 0 0 0
|
| 45 |
+
22.2192 2.8564 54.4172 H 0 0 0 0 0
|
| 46 |
+
24.4818 3.6807 54.8643 H 0 0 0 0 0
|
| 47 |
+
26.5537 2.4329 58.4635 H 0 0 0 0 0
|
| 48 |
+
24.5460 1.1995 59.2218 H 0 0 0 0 0
|
| 49 |
+
22.2647 0.3840 58.8087 H 0 0 0 0 0
|
| 50 |
+
20.2441 0.3435 57.3371 H 0 0 0 0 0
|
| 51 |
+
26.8932 4.8893 56.6369 H 0 0 0 0 0
|
| 52 |
+
26.8910 3.9895 55.0886 H 0 0 0 0 0
|
| 53 |
+
31.5098 0.3953 57.1641 H 0 0 0 0 0
|
| 54 |
+
30.9346 -1.0000 55.1493 H 0 0 0 0 0
|
| 55 |
+
27.4956 1.5138 54.2979 H 0 0 0 0 0
|
| 56 |
+
31.7000 1.9624 58.9356 H 0 0 0 0 0
|
| 57 |
+
31.5018 3.8521 60.5995 H 0 0 0 0 0
|
| 58 |
+
29.6198 5.4779 60.3974 H 0 0 0 0 0
|
| 59 |
+
27.9369 5.2939 58.5598 H 0 0 0 0 0
|
| 60 |
+
29.8478 -2.4236 54.3006 H 0 0 0 0 0
|
| 61 |
+
31.9928 -1.9969 53.7308 H 0 0 0 0 0
|
| 62 |
+
31.4104 -0.3147 53.5601 H 0 0 0 0 0
|
| 63 |
+
32.6652 -0.9000 51.4963 H 0 0 0 0 0
|
| 64 |
+
30.9608 -0.7969 51.0788 H 0 0 0 0 0
|
| 65 |
+
30.7488 -4.2957 52.1791 H 0 0 0 0 0
|
| 66 |
+
30.0712 -3.7642 50.5428 H 0 0 0 0 0
|
| 67 |
+
28.9457 -2.0109 51.4868 H 0 0 0 0 0
|
| 68 |
+
28.6827 -3.4180 52.6394 H 0 0 0 0 0
|
| 69 |
+
31.9316 -5.2127 50.3915 H 0 0 0 0 0
|
| 70 |
+
34.8877 -3.1883 50.8498 H 0 0 0 0 0
|
| 71 |
+
34.2622 -2.6969 49.2566 H 0 0 0 0 0
|
| 72 |
+
34.0327 -1.6368 50.6689 H 0 0 0 0 0
|
| 73 |
+
1 2 2 0 0 0
|
| 74 |
+
2 4 1 0 0 0
|
| 75 |
+
2 3 1 0 0 0
|
| 76 |
+
4 13 4 0 0 0
|
| 77 |
+
4 5 4 0 0 0
|
| 78 |
+
5 6 4 0 0 0
|
| 79 |
+
6 11 4 0 0 0
|
| 80 |
+
6 7 4 0 0 0
|
| 81 |
+
7 8 4 0 0 0
|
| 82 |
+
8 14 1 0 0 0
|
| 83 |
+
8 9 4 0 0 0
|
| 84 |
+
9 10 4 0 0 0
|
| 85 |
+
10 11 4 0 0 0
|
| 86 |
+
11 12 4 0 0 0
|
| 87 |
+
12 13 4 0 0 0
|
| 88 |
+
14 15 1 0 0 0
|
| 89 |
+
15 19 4 0 0 0
|
| 90 |
+
15 16 4 0 0 0
|
| 91 |
+
16 27 4 0 0 0
|
| 92 |
+
16 17 4 0 0 0
|
| 93 |
+
17 24 4 0 0 0
|
| 94 |
+
17 18 4 0 0 0
|
| 95 |
+
18 20 4 0 0 0
|
| 96 |
+
18 19 4 0 0 0
|
| 97 |
+
19 23 4 0 0 0
|
| 98 |
+
23 22 4 0 0 0
|
| 99 |
+
22 28 1 0 0 0
|
| 100 |
+
22 21 4 0 0 0
|
| 101 |
+
21 20 4 0 0 0
|
| 102 |
+
28 29 1 0 0 0
|
| 103 |
+
29 34 1 0 0 0
|
| 104 |
+
29 30 1 0 0 0
|
| 105 |
+
30 31 1 0 0 0
|
| 106 |
+
31 32 1 0 0 0
|
| 107 |
+
32 35 1 0 0 0
|
| 108 |
+
32 33 1 0 0 0
|
| 109 |
+
33 34 1 0 0 0
|
| 110 |
+
35 37 1 0 0 0
|
| 111 |
+
35 36 2 0 0 0
|
| 112 |
+
24 25 4 0 0 0
|
| 113 |
+
25 26 4 0 0 0
|
| 114 |
+
26 27 4 0 0 0
|
| 115 |
+
1 38 1 0 0 0
|
| 116 |
+
3 39 1 0 0 0
|
| 117 |
+
3 40 1 0 0 0
|
| 118 |
+
5 41 1 0 0 0
|
| 119 |
+
7 42 1 0 0 0
|
| 120 |
+
9 43 1 0 0 0
|
| 121 |
+
10 44 1 0 0 0
|
| 122 |
+
12 45 1 0 0 0
|
| 123 |
+
13 46 1 0 0 0
|
| 124 |
+
14 47 1 0 0 0
|
| 125 |
+
14 48 1 0 0 0
|
| 126 |
+
20 49 1 0 0 0
|
| 127 |
+
21 50 1 0 0 0
|
| 128 |
+
23 51 1 0 0 0
|
| 129 |
+
24 52 1 0 0 0
|
| 130 |
+
25 53 1 0 0 0
|
| 131 |
+
26 54 1 0 0 0
|
| 132 |
+
27 55 1 0 0 0
|
| 133 |
+
29 56 1 0 0 0
|
| 134 |
+
30 57 1 0 0 0
|
| 135 |
+
30 58 1 0 0 0
|
| 136 |
+
31 59 1 0 0 0
|
| 137 |
+
31 60 1 0 0 0
|
| 138 |
+
33 61 1 0 0 0
|
| 139 |
+
33 62 1 0 0 0
|
| 140 |
+
34 63 1 0 0 0
|
| 141 |
+
34 64 1 0 0 0
|
| 142 |
+
36 65 1 0 0 0
|
| 143 |
+
37 66 1 0 0 0
|
| 144 |
+
37 67 1 0 0 0
|
| 145 |
+
37 68 1 0 0 0
|
| 146 |
+
M END
|
| 147 |
+
$$$$
|
1qb9/1qb9_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qb9/1qb9_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1x0n/1x0n_ligand.mol2
ADDED
|
@@ -0,0 +1,204 @@
|
|
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|
|
|
|
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|
|
|
|
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|
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|
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
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|
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|
|
|
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|
|
|
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|
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|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
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|
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|
|
|
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|
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|
|
|
|
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|
|
|
|
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|
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|
|
|
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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 |
+
1x0n_ligand
|
| 7 |
+
92 96 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CBR 20.3270 -10.7830 -8.4540 C.ar 1 DTF -0.0121
|
| 14 |
+
2 CAU 21.1480 -9.6480 -8.3740 C.ar 1 DTF -0.0548
|
| 15 |
+
3 CAL 21.8310 -9.3390 -7.2050 C.ar 1 DTF -0.0625
|
| 16 |
+
4 CAK 21.7360 -10.1730 -6.0990 C.ar 1 DTF -0.0629
|
| 17 |
+
5 CAS 20.9400 -11.3100 -6.1350 C.ar 1 DTF -0.0569
|
| 18 |
+
6 CBQ 20.2170 -11.6260 -7.2890 C.ar 1 DTF -0.0243
|
| 19 |
+
7 CAT 19.3920 -12.7460 -7.3230 C.ar 1 DTF -0.0631
|
| 20 |
+
8 CAM 18.6920 -13.0680 -8.4770 C.ar 1 DTF -0.0707
|
| 21 |
+
9 CAP 18.8020 -12.2770 -9.6130 C.ar 1 DTF -0.0607
|
| 22 |
+
10 CBP 19.6040 -11.1300 -9.6230 C.ar 1 DTF -0.0319
|
| 23 |
+
11 CBE 19.6930 -10.3540 -10.9680 C.3 1 DTF -0.0106
|
| 24 |
+
12 CBT 19.0930 -8.9040 -10.9630 C.3 1 DTF -0.0037
|
| 25 |
+
13 CAY 17.5830 -8.9700 -11.3410 C.3 1 DTF -0.0292
|
| 26 |
+
14 CAI 16.8340 -7.6620 -11.5150 C.2 1 DTF -0.0955
|
| 27 |
+
15 CAJ 15.8970 -7.4800 -12.4530 C.2 1 DTF -0.0832
|
| 28 |
+
16 CBB 20.0230 -7.9340 -11.7690 C.3 1 DTF 0.0373
|
| 29 |
+
17 NBG 19.7950 -6.4800 -11.5650 N.am 1 DTF -0.2843
|
| 30 |
+
18 C 19.9520 -5.8460 -10.3810 C.2 1 DTF 0.2042
|
| 31 |
+
19 O 20.4060 -6.4330 -9.3950 O.2 1 DTF -0.3943
|
| 32 |
+
20 CA 19.5830 -4.3150 -10.2710 C.3 1 DTF 0.1476
|
| 33 |
+
21 CB 19.1510 -3.8090 -8.8630 C.3 1 DTF 0.0774
|
| 34 |
+
22 CG 17.9990 -4.5400 -8.1590 C.2 1 DTF 0.1781
|
| 35 |
+
23 OD1 16.8240 -4.3060 -8.4130 O.2 1 DTF -0.3970
|
| 36 |
+
24 ND2 18.2950 -5.4240 -7.2440 N.am 1 DTF -0.3007
|
| 37 |
+
25 N 18.5380 -3.8080 -11.2130 N.am 1 DTF -0.2608
|
| 38 |
+
26 CBM 18.7720 -2.8870 -12.1670 C.2 1 DTF 0.2267
|
| 39 |
+
27 OAE 19.9060 -2.4130 -12.2970 O.2 1 DTF -0.3419
|
| 40 |
+
28 CBV 17.5550 -2.3690 -13.0720 C.3 1 DTF 0.1330
|
| 41 |
+
29 CAZ 18.0840 -1.7780 -14.4330 C.3 1 DTF -0.0199
|
| 42 |
+
30 CAW 17.1090 -0.8940 -15.2600 C.3 1 DTF -0.0516
|
| 43 |
+
31 CAV 16.3750 0.1660 -14.4040 C.3 1 DTF -0.0532
|
| 44 |
+
32 CAX 15.7830 -0.3890 -13.0900 C.3 1 DTF -0.0516
|
| 45 |
+
33 CBA 16.8380 -1.2070 -12.2890 C.3 1 DTF -0.0199
|
| 46 |
+
34 NBI 16.4490 -3.3570 -13.3220 N.am 1 DTF -0.2756
|
| 47 |
+
35 CBK 16.6020 -4.5860 -13.8140 C.2 1 DTF 0.1791
|
| 48 |
+
36 OAC 17.6800 -5.0500 -14.1780 O.2 1 DTF -0.3969
|
| 49 |
+
37 CBC 15.3160 -5.4140 -13.8580 C.3 1 DTF 0.0549
|
| 50 |
+
38 CBS 15.0110 -6.2400 -12.5710 C.3 1 DTF 0.0223
|
| 51 |
+
39 CBO 13.5180 -6.6650 -12.4720 C.ar 1 DTF -0.0368
|
| 52 |
+
40 CAR 12.7800 -6.3450 -11.3230 C.ar 1 DTF -0.0648
|
| 53 |
+
41 CAO 11.4570 -6.7620 -11.1920 C.ar 1 DTF -0.0652
|
| 54 |
+
42 CAQ 12.8850 -7.3810 -13.5020 C.ar 1 DTF -0.0648
|
| 55 |
+
43 CAN 11.5660 -7.7970 -13.3700 C.ar 1 DTF -0.0652
|
| 56 |
+
44 CBN 10.8520 -7.5050 -12.2070 C.ar 1 DTF -0.0333
|
| 57 |
+
45 CBF 9.4310 -8.0440 -12.0290 C.3 1 DTF 0.0499
|
| 58 |
+
46 PBW 8.4080 -7.8840 -13.4290 P.3 1 DTF 0.0688
|
| 59 |
+
47 OAG 8.9080 -8.8090 -14.5570 O.co2 1 DTF -0.5608
|
| 60 |
+
48 OAH 8.3710 -6.4360 -13.9700 O.co2 1 DTF -0.5608
|
| 61 |
+
49 OAF 6.9240 -8.3120 -13.0460 O.co2 1 DTF -0.5608
|
| 62 |
+
50 H1 21.2508 -9.0020 -9.2384 H 1 DTF 0.0628
|
| 63 |
+
51 H2 22.4403 -8.4438 -7.1558 H 1 DTF 0.0601
|
| 64 |
+
52 H3 22.2891 -9.9339 -5.1979 H 1 DTF 0.0616
|
| 65 |
+
53 H4 20.8790 -11.9546 -5.2656 H 1 DTF 0.0609
|
| 66 |
+
54 H5 19.2955 -13.3709 -6.4425 H 1 DTF 0.0542
|
| 67 |
+
55 H6 18.0540 -13.9443 -8.4918 H 1 DTF 0.0595
|
| 68 |
+
56 H7 18.2568 -12.5529 -10.5084 H 1 DTF 0.0530
|
| 69 |
+
57 H8 19.1567 -10.9381 -11.7304 H 1 DTF 0.0443
|
| 70 |
+
58 H9 20.7551 -10.2784 -11.2440 H 1 DTF 0.0443
|
| 71 |
+
59 H10 19.1222 -8.5422 -9.9246 H 1 DTF 0.0364
|
| 72 |
+
60 H11 17.0720 -9.5365 -10.5486 H 1 DTF 0.0395
|
| 73 |
+
61 H12 17.5074 -9.5189 -12.2912 H 1 DTF 0.0395
|
| 74 |
+
62 H13 17.0693 -6.8347 -10.8470 H 1 DTF 0.0460
|
| 75 |
+
63 H14 15.7554 -8.2732 -13.1857 H 1 DTF 0.0469
|
| 76 |
+
64 H15 19.8831 -8.1479 -12.8389 H 1 DTF 0.0526
|
| 77 |
+
65 H16 21.0626 -8.1531 -11.4841 H 1 DTF 0.0526
|
| 78 |
+
66 H17 19.5073 -5.9359 -12.3531 H 1 DTF 0.1851
|
| 79 |
+
67 H18 20.5151 -3.7881 -10.5231 H 1 DTF 0.0828
|
| 80 |
+
68 H19 18.8532 -2.7556 -8.9707 H 1 DTF 0.0551
|
| 81 |
+
69 H20 20.0311 -3.8760 -8.2066 H 1 DTF 0.0551
|
| 82 |
+
70 H21 17.5651 -5.9155 -6.7690 H 1 DTF 0.1814
|
| 83 |
+
71 H22 19.2515 -5.6092 -7.0186 H 1 DTF 0.1814
|
| 84 |
+
72 H23 17.6113 -4.1744 -11.1295 H 1 DTF 0.1891
|
| 85 |
+
73 H24 18.3783 -2.6265 -15.0682 H 1 DTF 0.0277
|
| 86 |
+
74 H25 18.9694 -1.1666 -14.2045 H 1 DTF 0.0277
|
| 87 |
+
75 H26 16.3577 -1.5462 -15.7292 H 1 DTF 0.0265
|
| 88 |
+
76 H27 17.6839 -0.3756 -16.0415 H 1 DTF 0.0265
|
| 89 |
+
77 H28 15.5538 0.5864 -15.0031 H 1 DTF 0.0265
|
| 90 |
+
78 H29 17.0902 0.9628 -14.1519 H 1 DTF 0.0265
|
| 91 |
+
79 H30 14.9312 -1.0424 -13.3297 H 1 DTF 0.0265
|
| 92 |
+
80 H31 15.4374 0.4517 -12.4706 H 1 DTF 0.0265
|
| 93 |
+
81 H32 17.6129 -0.5074 -11.9425 H 1 DTF 0.0277
|
| 94 |
+
82 H33 16.3298 -1.6510 -11.4203 H 1 DTF 0.0277
|
| 95 |
+
83 H34 15.5183 -3.0666 -13.0998 H 1 DTF 0.1838
|
| 96 |
+
84 H35 15.3921 -6.1155 -14.7019 H 1 DTF 0.0546
|
| 97 |
+
85 H36 14.4745 -4.7262 -14.0277 H 1 DTF 0.0546
|
| 98 |
+
86 H37 15.2299 -5.5896 -11.7113 H 1 DTF 0.0594
|
| 99 |
+
87 H38 13.2428 -5.7684 -10.5303 H 1 DTF 0.0543
|
| 100 |
+
88 H39 10.8962 -6.5088 -10.2996 H 1 DTF 0.0540
|
| 101 |
+
89 H40 13.4316 -7.6113 -14.4093 H 1 DTF 0.0543
|
| 102 |
+
90 H41 11.0904 -8.3496 -14.1722 H 1 DTF 0.0540
|
| 103 |
+
91 H42 8.9602 -7.4994 -11.1973 H 1 DTF 0.0601
|
| 104 |
+
92 H43 9.4995 -9.1122 -11.7757 H 1 DTF 0.0601
|
| 105 |
+
@<TRIPOS>BOND
|
| 106 |
+
1 1 2 ar
|
| 107 |
+
2 1 6 ar
|
| 108 |
+
3 1 10 ar
|
| 109 |
+
4 2 3 ar
|
| 110 |
+
5 3 4 ar
|
| 111 |
+
6 4 5 ar
|
| 112 |
+
7 5 6 ar
|
| 113 |
+
8 6 7 ar
|
| 114 |
+
9 7 8 ar
|
| 115 |
+
10 8 9 ar
|
| 116 |
+
11 9 10 ar
|
| 117 |
+
12 10 11 1
|
| 118 |
+
13 11 12 1
|
| 119 |
+
14 12 13 1
|
| 120 |
+
15 12 16 1
|
| 121 |
+
16 13 14 1
|
| 122 |
+
17 14 15 2
|
| 123 |
+
18 15 38 1
|
| 124 |
+
19 16 17 1
|
| 125 |
+
20 17 18 am
|
| 126 |
+
21 18 19 2
|
| 127 |
+
22 18 20 1
|
| 128 |
+
23 20 21 1
|
| 129 |
+
24 20 25 1
|
| 130 |
+
25 21 22 1
|
| 131 |
+
26 22 23 2
|
| 132 |
+
27 22 24 am
|
| 133 |
+
28 25 26 am
|
| 134 |
+
29 26 27 2
|
| 135 |
+
30 26 28 1
|
| 136 |
+
31 28 29 1
|
| 137 |
+
32 28 33 1
|
| 138 |
+
33 28 34 1
|
| 139 |
+
34 29 30 1
|
| 140 |
+
35 30 31 1
|
| 141 |
+
36 31 32 1
|
| 142 |
+
37 32 33 1
|
| 143 |
+
38 34 35 am
|
| 144 |
+
39 35 36 2
|
| 145 |
+
40 35 37 1
|
| 146 |
+
41 37 38 1
|
| 147 |
+
42 38 39 1
|
| 148 |
+
43 39 40 ar
|
| 149 |
+
44 39 42 ar
|
| 150 |
+
45 40 41 ar
|
| 151 |
+
46 41 44 ar
|
| 152 |
+
47 42 43 ar
|
| 153 |
+
48 43 44 ar
|
| 154 |
+
49 44 45 1
|
| 155 |
+
50 45 46 1
|
| 156 |
+
51 46 47 ar
|
| 157 |
+
52 46 48 ar
|
| 158 |
+
53 46 49 ar
|
| 159 |
+
54 2 50 1
|
| 160 |
+
55 3 51 1
|
| 161 |
+
56 4 52 1
|
| 162 |
+
57 5 53 1
|
| 163 |
+
58 7 54 1
|
| 164 |
+
59 8 55 1
|
| 165 |
+
60 9 56 1
|
| 166 |
+
61 11 57 1
|
| 167 |
+
62 11 58 1
|
| 168 |
+
63 12 59 1
|
| 169 |
+
64 13 60 1
|
| 170 |
+
65 13 61 1
|
| 171 |
+
66 14 62 1
|
| 172 |
+
67 15 63 1
|
| 173 |
+
68 16 64 1
|
| 174 |
+
69 16 65 1
|
| 175 |
+
70 17 66 1
|
| 176 |
+
71 20 67 1
|
| 177 |
+
72 21 68 1
|
| 178 |
+
73 21 69 1
|
| 179 |
+
74 24 70 1
|
| 180 |
+
75 24 71 1
|
| 181 |
+
76 25 72 1
|
| 182 |
+
77 29 73 1
|
| 183 |
+
78 29 74 1
|
| 184 |
+
79 30 75 1
|
| 185 |
+
80 30 76 1
|
| 186 |
+
81 31 77 1
|
| 187 |
+
82 31 78 1
|
| 188 |
+
83 32 79 1
|
| 189 |
+
84 32 80 1
|
| 190 |
+
85 33 81 1
|
| 191 |
+
86 33 82 1
|
| 192 |
+
87 34 83 1
|
| 193 |
+
88 37 84 1
|
| 194 |
+
89 37 85 1
|
| 195 |
+
90 38 86 1
|
| 196 |
+
91 40 87 1
|
| 197 |
+
92 41 88 1
|
| 198 |
+
93 42 89 1
|
| 199 |
+
94 43 90 1
|
| 200 |
+
95 45 91 1
|
| 201 |
+
96 45 92 1
|
| 202 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 203 |
+
1 DTF 1
|
| 204 |
+
|
1x0n/1x0n_ligand.sdf
ADDED
|
@@ -0,0 +1,198 @@
|
|
|
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|
|
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|
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|
|
|
|
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|
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|
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|
|
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|
|
|
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|
|
|
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|
|
|
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|
|
|
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|
|
|
|
|
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|
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|
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|
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|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
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|
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|
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|
|
|
|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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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 |
+
1x0n_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
94 98 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
20.3270 -10.7830 -8.4540 C 0 0 0 0 0
|
| 6 |
+
21.1480 -9.6480 -8.3740 C 0 0 0 0 0
|
| 7 |
+
21.8310 -9.3390 -7.2050 C 0 0 0 0 0
|
| 8 |
+
21.7360 -10.1730 -6.0990 C 0 0 0 0 0
|
| 9 |
+
20.9400 -11.3100 -6.1350 C 0 0 0 0 0
|
| 10 |
+
20.2170 -11.6260 -7.2890 C 0 0 0 0 0
|
| 11 |
+
19.3920 -12.7460 -7.3230 C 0 0 0 0 0
|
| 12 |
+
18.6920 -13.0680 -8.4770 C 0 0 0 0 0
|
| 13 |
+
18.8020 -12.2770 -9.6130 C 0 0 0 0 0
|
| 14 |
+
19.6040 -11.1300 -9.6230 C 0 0 0 0 0
|
| 15 |
+
19.6930 -10.3540 -10.9680 C 0 0 0 0 0
|
| 16 |
+
19.0930 -8.9040 -10.9630 C 0 0 0 0 0
|
| 17 |
+
17.5830 -8.9700 -11.3410 C 0 0 0 0 0
|
| 18 |
+
16.8340 -7.6620 -11.5150 C 0 0 0 0 0
|
| 19 |
+
15.8970 -7.4800 -12.4530 C 0 0 0 0 0
|
| 20 |
+
20.0230 -7.9340 -11.7690 C 0 0 0 0 0
|
| 21 |
+
19.7950 -6.4800 -11.5650 N 0 0 0 0 0
|
| 22 |
+
19.9520 -5.8460 -10.3810 C 0 0 0 0 0
|
| 23 |
+
20.4060 -6.4330 -9.3950 O 0 0 0 0 0
|
| 24 |
+
19.5830 -4.3150 -10.2710 C 0 0 0 0 0
|
| 25 |
+
19.1510 -3.8090 -8.8630 C 0 0 0 0 0
|
| 26 |
+
17.9990 -4.5400 -8.1590 C 0 0 0 0 0
|
| 27 |
+
16.8240 -4.3060 -8.4130 O 0 0 0 0 0
|
| 28 |
+
18.2950 -5.4240 -7.2440 N 0 0 0 0 0
|
| 29 |
+
18.5380 -3.8080 -11.2130 N 0 0 0 0 0
|
| 30 |
+
18.7720 -2.8870 -12.1670 C 0 0 0 0 0
|
| 31 |
+
19.9060 -2.4130 -12.2970 O 0 0 0 0 0
|
| 32 |
+
17.5550 -2.3690 -13.0720 C 0 0 0 0 0
|
| 33 |
+
18.0840 -1.7780 -14.4330 C 0 0 0 0 0
|
| 34 |
+
17.1090 -0.8940 -15.2600 C 0 0 0 0 0
|
| 35 |
+
16.3750 0.1660 -14.4040 C 0 0 0 0 0
|
| 36 |
+
15.7830 -0.3890 -13.0900 C 0 0 0 0 0
|
| 37 |
+
16.8380 -1.2070 -12.2890 C 0 0 0 0 0
|
| 38 |
+
16.4490 -3.3570 -13.3220 N 0 0 0 0 0
|
| 39 |
+
16.6020 -4.5860 -13.8140 C 0 0 0 0 0
|
| 40 |
+
17.6800 -5.0500 -14.1780 O 0 0 0 0 0
|
| 41 |
+
15.3160 -5.4140 -13.8580 C 0 0 0 0 0
|
| 42 |
+
15.0110 -6.2400 -12.5710 C 0 0 0 0 0
|
| 43 |
+
13.5180 -6.6650 -12.4720 C 0 0 0 0 0
|
| 44 |
+
12.7800 -6.3450 -11.3230 C 0 0 0 0 0
|
| 45 |
+
11.4570 -6.7620 -11.1920 C 0 0 0 0 0
|
| 46 |
+
12.8850 -7.3810 -13.5020 C 0 0 0 0 0
|
| 47 |
+
11.5660 -7.7970 -13.3700 C 0 0 0 0 0
|
| 48 |
+
10.8520 -7.5050 -12.2070 C 0 0 0 0 0
|
| 49 |
+
9.4310 -8.0440 -12.0290 C 0 0 0 0 0
|
| 50 |
+
8.4080 -7.8840 -13.4290 P 0 0 0 0 0
|
| 51 |
+
8.9080 -8.8090 -14.5570 O 0 0 0 0 0
|
| 52 |
+
8.3710 -6.4360 -13.9700 O 0 0 0 0 0
|
| 53 |
+
6.9240 -8.3120 -13.0460 O 0 0 0 0 0
|
| 54 |
+
21.2514 -8.9985 -9.2432 H 0 0 0 0 0
|
| 55 |
+
22.4436 -8.4388 -7.1556 H 0 0 0 0 0
|
| 56 |
+
22.2922 -9.9326 -5.1929 H 0 0 0 0 0
|
| 57 |
+
20.8786 -11.9582 -5.2608 H 0 0 0 0 0
|
| 58 |
+
19.2950 -13.3743 -6.4376 H 0 0 0 0 0
|
| 59 |
+
18.0505 -13.9491 -8.4919 H 0 0 0 0 0
|
| 60 |
+
18.2538 -12.5544 -10.5133 H 0 0 0 0 0
|
| 61 |
+
19.1106 -10.9249 -11.6912 H 0 0 0 0 0
|
| 62 |
+
20.7545 -10.2464 -11.1909 H 0 0 0 0 0
|
| 63 |
+
19.0843 -8.4510 -9.9716 H 0 0 0 0 0
|
| 64 |
+
17.0973 -9.4720 -10.5042 H 0 0 0 0 0
|
| 65 |
+
17.5503 -9.4538 -12.3172 H 0 0 0 0 0
|
| 66 |
+
17.0695 -6.8340 -10.8464 H 0 0 0 0 0
|
| 67 |
+
15.7553 -8.2739 -13.1863 H 0 0 0 0 0
|
| 68 |
+
19.8219 -8.1273 -12.8227 H 0 0 0 0 0
|
| 69 |
+
21.0383 -8.1326 -11.4256 H 0 0 0 0 0
|
| 70 |
+
19.5015 -5.9250 -12.3689 H 0 0 0 0 0
|
| 71 |
+
20.5596 -3.9127 -10.5401 H 0 0 0 0 0
|
| 72 |
+
18.7964 -2.7899 -9.0174 H 0 0 0 0 0
|
| 73 |
+
20.0211 -3.9549 -8.2229 H 0 0 0 0 0
|
| 74 |
+
17.5502 -5.9131 -6.7475 H 0 0 0 0 0
|
| 75 |
+
19.2709 -5.6252 -7.0260 H 0 0 0 0 0
|
| 76 |
+
17.5927 -4.1817 -11.1279 H 0 0 0 0 0
|
| 77 |
+
18.3022 -2.6410 -15.0621 H 0 0 0 0 0
|
| 78 |
+
18.9156 -1.1260 -14.1657 H 0 0 0 0 0
|
| 79 |
+
16.3541 -1.5501 -15.6933 H 0 0 0 0 0
|
| 80 |
+
17.6972 -0.3646 -16.0096 H 0 0 0 0 0
|
| 81 |
+
15.5437 0.5436 -14.9994 H 0 0 0 0 0
|
| 82 |
+
17.1072 0.9267 -14.1331 H 0 0 0 0 0
|
| 83 |
+
14.9508 -1.0480 -13.3377 H 0 0 0 0 0
|
| 84 |
+
15.4587 0.4510 -12.4757 H 0 0 0 0 0
|
| 85 |
+
17.6199 -0.5021 -12.0064 H 0 0 0 0 0
|
| 86 |
+
16.2983 -1.6799 -11.4686 H 0 0 0 0 0
|
| 87 |
+
15.4996 -3.0608 -13.0954 H 0 0 0 0 0
|
| 88 |
+
15.4349 -6.1324 -14.6691 H 0 0 0 0 0
|
| 89 |
+
14.4942 -4.7081 -13.9779 H 0 0 0 0 0
|
| 90 |
+
15.2346 -5.5683 -11.7422 H 0 0 0 0 0
|
| 91 |
+
13.2454 -5.7652 -10.5259 H 0 0 0 0 0
|
| 92 |
+
10.8931 -6.5074 -10.2947 H 0 0 0 0 0
|
| 93 |
+
13.4346 -7.6125 -14.4143 H 0 0 0 0 0
|
| 94 |
+
11.0878 -8.3527 -14.1766 H 0 0 0 0 0
|
| 95 |
+
8.9693 -7.4615 -11.2317 H 0 0 0 0 0
|
| 96 |
+
9.5208 -9.1106 -11.8231 H 0 0 0 0 0
|
| 97 |
+
8.0613 -5.8454 -13.2794 H 0 0 0 0 0
|
| 98 |
+
6.5994 -7.7436 -12.3437 H 0 0 0 0 0
|
| 99 |
+
1 2 4 0 0 0
|
| 100 |
+
1 6 4 0 0 0
|
| 101 |
+
1 10 4 0 0 0
|
| 102 |
+
2 3 4 0 0 0
|
| 103 |
+
3 4 4 0 0 0
|
| 104 |
+
4 5 4 0 0 0
|
| 105 |
+
5 6 4 0 0 0
|
| 106 |
+
6 7 4 0 0 0
|
| 107 |
+
7 8 4 0 0 0
|
| 108 |
+
8 9 4 0 0 0
|
| 109 |
+
9 10 4 0 0 0
|
| 110 |
+
10 11 1 0 0 0
|
| 111 |
+
11 12 1 0 0 0
|
| 112 |
+
12 13 1 0 0 0
|
| 113 |
+
12 16 1 0 0 0
|
| 114 |
+
13 14 1 0 0 0
|
| 115 |
+
14 15 2 0 0 0
|
| 116 |
+
15 38 1 0 0 0
|
| 117 |
+
16 17 1 0 0 0
|
| 118 |
+
17 18 1 0 0 0
|
| 119 |
+
18 19 2 0 0 0
|
| 120 |
+
18 20 1 0 0 0
|
| 121 |
+
20 21 1 0 0 0
|
| 122 |
+
20 25 1 0 0 0
|
| 123 |
+
21 22 1 0 0 0
|
| 124 |
+
22 23 2 0 0 0
|
| 125 |
+
22 24 1 0 0 0
|
| 126 |
+
25 26 1 0 0 0
|
| 127 |
+
26 27 2 0 0 0
|
| 128 |
+
26 28 1 0 0 0
|
| 129 |
+
28 29 1 0 0 0
|
| 130 |
+
28 33 1 0 0 0
|
| 131 |
+
28 34 1 0 0 0
|
| 132 |
+
29 30 1 0 0 0
|
| 133 |
+
30 31 1 0 0 0
|
| 134 |
+
31 32 1 0 0 0
|
| 135 |
+
32 33 1 0 0 0
|
| 136 |
+
34 35 1 0 0 0
|
| 137 |
+
35 36 2 0 0 0
|
| 138 |
+
35 37 1 0 0 0
|
| 139 |
+
37 38 1 0 0 0
|
| 140 |
+
38 39 1 0 0 0
|
| 141 |
+
39 40 4 0 0 0
|
| 142 |
+
39 42 4 0 0 0
|
| 143 |
+
40 41 4 0 0 0
|
| 144 |
+
41 44 4 0 0 0
|
| 145 |
+
42 43 4 0 0 0
|
| 146 |
+
43 44 4 0 0 0
|
| 147 |
+
44 45 1 0 0 0
|
| 148 |
+
45 46 1 0 0 0
|
| 149 |
+
46 47 2 0 0 0
|
| 150 |
+
46 48 1 0 0 0
|
| 151 |
+
46 49 1 0 0 0
|
| 152 |
+
2 50 1 0 0 0
|
| 153 |
+
3 51 1 0 0 0
|
| 154 |
+
4 52 1 0 0 0
|
| 155 |
+
5 53 1 0 0 0
|
| 156 |
+
7 54 1 0 0 0
|
| 157 |
+
8 55 1 0 0 0
|
| 158 |
+
9 56 1 0 0 0
|
| 159 |
+
11 57 1 0 0 0
|
| 160 |
+
11 58 1 0 0 0
|
| 161 |
+
12 59 1 0 0 0
|
| 162 |
+
13 60 1 0 0 0
|
| 163 |
+
13 61 1 0 0 0
|
| 164 |
+
14 62 1 0 0 0
|
| 165 |
+
15 63 1 0 0 0
|
| 166 |
+
16 64 1 0 0 0
|
| 167 |
+
16 65 1 0 0 0
|
| 168 |
+
17 66 1 0 0 0
|
| 169 |
+
20 67 1 0 0 0
|
| 170 |
+
21 68 1 0 0 0
|
| 171 |
+
21 69 1 0 0 0
|
| 172 |
+
24 70 1 0 0 0
|
| 173 |
+
24 71 1 0 0 0
|
| 174 |
+
25 72 1 0 0 0
|
| 175 |
+
29 73 1 0 0 0
|
| 176 |
+
29 74 1 0 0 0
|
| 177 |
+
30 75 1 0 0 0
|
| 178 |
+
30 76 1 0 0 0
|
| 179 |
+
31 77 1 0 0 0
|
| 180 |
+
31 78 1 0 0 0
|
| 181 |
+
32 79 1 0 0 0
|
| 182 |
+
32 80 1 0 0 0
|
| 183 |
+
33 81 1 0 0 0
|
| 184 |
+
33 82 1 0 0 0
|
| 185 |
+
34 83 1 0 0 0
|
| 186 |
+
37 84 1 0 0 0
|
| 187 |
+
37 85 1 0 0 0
|
| 188 |
+
38 86 1 0 0 0
|
| 189 |
+
40 87 1 0 0 0
|
| 190 |
+
41 88 1 0 0 0
|
| 191 |
+
42 89 1 0 0 0
|
| 192 |
+
43 90 1 0 0 0
|
| 193 |
+
45 91 1 0 0 0
|
| 194 |
+
45 92 1 0 0 0
|
| 195 |
+
48 93 1 0 0 0
|
| 196 |
+
49 94 1 0 0 0
|
| 197 |
+
M END
|
| 198 |
+
$$$$
|
1x0n/1x0n_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,825 @@
|
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|
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|
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|
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|
|
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|
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|
|
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|
|
|
|
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|
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|
|
|
|
|
|
|
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|
|
|
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|
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|
|
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|
|
|
|
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|
|
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| 1 |
+
ATOM 1 C TRP A 1 1.926 -1.169 -1.081 1.00 70.64 C
|
| 2 |
+
ATOM 2 CA TRP A 1 1.746 0.311 -0.760 1.00 78.49 C
|
| 3 |
+
ATOM 3 CB TRP A 1 3.075 0.910 -0.294 1.00 60.90 C
|
| 4 |
+
ATOM 4 CD1 TRP A 1 3.240 1.278 2.241 1.00 41.90 C
|
| 5 |
+
ATOM 5 CD2 TRP A 1 4.111 -0.658 1.529 1.00 52.05 C
|
| 6 |
+
ATOM 6 CE2 TRP A 1 4.266 -0.581 2.930 1.00 57.38 C
|
| 7 |
+
ATOM 7 CE3 TRP A 1 4.584 -1.792 0.855 1.00 75.48 C
|
| 8 |
+
ATOM 8 CG TRP A 1 3.451 0.541 1.109 1.00 51.18 C
|
| 9 |
+
ATOM 9 CH2 TRP A 1 5.332 -2.694 2.987 1.00 73.11 C
|
| 10 |
+
ATOM 10 CZ2 TRP A 1 4.877 -1.596 3.671 1.00 77.06 C
|
| 11 |
+
ATOM 11 CZ3 TRP A 1 5.192 -2.801 1.593 1.00 71.93 C
|
| 12 |
+
ATOM 12 N TRP A 1 0.713 0.502 0.253 1.00 63.57 N
|
| 13 |
+
ATOM 13 NE1 TRP A 1 3.727 0.608 3.339 1.00 79.01 N
|
| 14 |
+
ATOM 14 O TRP A 1 2.475 -1.522 -2.127 1.00 63.53 O
|
| 15 |
+
ATOM 15 C PHE A 2 0.595 -4.132 -1.085 1.00 79.55 C
|
| 16 |
+
ATOM 16 CA PHE A 2 1.842 -3.591 -0.395 1.00 82.55 C
|
| 17 |
+
ATOM 17 CB PHE A 2 2.109 -4.373 0.895 1.00 76.13 C
|
| 18 |
+
ATOM 18 CD1 PHE A 2 3.563 -6.280 0.134 1.00 65.15 C
|
| 19 |
+
ATOM 19 CD2 PHE A 2 1.393 -6.781 1.005 1.00 69.32 C
|
| 20 |
+
ATOM 20 CE1 PHE A 2 3.798 -7.639 -0.073 1.00 69.58 C
|
| 21 |
+
ATOM 21 CE2 PHE A 2 1.621 -8.139 0.802 1.00 70.97 C
|
| 22 |
+
ATOM 22 CG PHE A 2 2.361 -5.840 0.673 1.00 71.05 C
|
| 23 |
+
ATOM 23 CZ PHE A 2 2.824 -8.565 0.262 1.00 67.32 C
|
| 24 |
+
ATOM 24 N PHE A 2 1.700 -2.168 -0.111 1.00 79.76 N
|
| 25 |
+
ATOM 25 O PHE A 2 -0.503 -4.076 -0.528 1.00 74.46 O
|
| 26 |
+
ATOM 26 C PHE A 3 -0.505 -6.587 -3.323 1.00 79.71 C
|
| 27 |
+
ATOM 27 CA PHE A 3 -0.498 -5.080 -3.096 1.00 82.79 C
|
| 28 |
+
ATOM 28 CB PHE A 3 -0.473 -4.347 -4.441 1.00 80.11 C
|
| 29 |
+
ATOM 29 CD1 PHE A 3 -2.249 -2.593 -4.752 1.00 74.98 C
|
| 30 |
+
ATOM 30 CD2 PHE A 3 -0.116 -1.917 -3.909 1.00 76.55 C
|
| 31 |
+
ATOM 31 CE1 PHE A 3 -2.699 -1.276 -4.682 1.00 76.98 C
|
| 32 |
+
ATOM 32 CE2 PHE A 3 -0.558 -0.598 -3.837 1.00 77.66 C
|
| 33 |
+
ATOM 33 CG PHE A 3 -0.956 -2.924 -4.366 1.00 78.57 C
|
| 34 |
+
ATOM 34 CZ PHE A 3 -1.850 -0.280 -4.226 1.00 75.11 C
|
| 35 |
+
ATOM 35 N PHE A 3 0.641 -4.685 -2.276 1.00 82.87 N
|
| 36 |
+
ATOM 36 O PHE A 3 -1.389 -7.114 -4.001 1.00 74.19 O
|
| 37 |
+
ATOM 37 C GLY A 4 0.614 -9.267 -4.222 1.00 82.44 C
|
| 38 |
+
ATOM 38 CA GLY A 4 0.446 -8.759 -2.802 1.00 82.48 C
|
| 39 |
+
ATOM 39 N GLY A 4 0.476 -7.308 -2.707 1.00 83.17 N
|
| 40 |
+
ATOM 40 O GLY A 4 1.515 -8.830 -4.941 1.00 77.93 O
|
| 41 |
+
ATOM 41 C LYS A 5 -0.936 -9.937 -7.052 1.00 81.98 C
|
| 42 |
+
ATOM 42 CA LYS A 5 -0.280 -10.790 -5.970 1.00 83.37 C
|
| 43 |
+
ATOM 43 CB LYS A 5 -0.914 -12.181 -5.942 1.00 79.11 C
|
| 44 |
+
ATOM 44 CD LYS A 5 -0.829 -14.557 -5.116 1.00 68.67 C
|
| 45 |
+
ATOM 45 CE LYS A 5 -0.123 -15.545 -4.198 1.00 62.63 C
|
| 46 |
+
ATOM 46 CG LYS A 5 -0.166 -13.186 -5.079 1.00 71.74 C
|
| 47 |
+
ATOM 47 N LYS A 5 -0.386 -10.152 -4.661 1.00 83.70 N
|
| 48 |
+
ATOM 48 NZ LYS A 5 -0.812 -16.870 -4.175 1.00 54.18 N
|
| 49 |
+
ATOM 49 O LYS A 5 -2.153 -9.988 -7.237 1.00 77.04 O
|
| 50 |
+
ATOM 50 C ILE A 6 0.204 -8.370 -9.794 1.00 85.74 C
|
| 51 |
+
ATOM 51 CA ILE A 6 -0.811 -8.225 -8.662 1.00 85.77 C
|
| 52 |
+
ATOM 52 CB ILE A 6 -1.032 -6.733 -8.329 1.00 83.35 C
|
| 53 |
+
ATOM 53 CD1 ILE A 6 0.229 -4.558 -7.836 1.00 71.05 C
|
| 54 |
+
ATOM 54 CG1 ILE A 6 0.289 -6.077 -7.913 1.00 73.98 C
|
| 55 |
+
ATOM 55 CG2 ILE A 6 -2.090 -6.576 -7.233 1.00 74.29 C
|
| 56 |
+
ATOM 56 N ILE A 6 -0.357 -8.972 -7.494 1.00 85.75 N
|
| 57 |
+
ATOM 57 O ILE A 6 1.414 -8.348 -9.558 1.00 83.52 O
|
| 58 |
+
ATOM 58 C PRO A 7 1.329 -7.380 -12.462 1.00 87.32 C
|
| 59 |
+
ATOM 59 CA PRO A 7 0.614 -8.693 -12.152 1.00 86.13 C
|
| 60 |
+
ATOM 60 CB PRO A 7 -0.295 -9.108 -13.312 1.00 84.33 C
|
| 61 |
+
ATOM 61 CD PRO A 7 -1.675 -8.957 -11.314 1.00 79.04 C
|
| 62 |
+
ATOM 62 CG PRO A 7 -1.540 -9.614 -12.658 1.00 79.56 C
|
| 63 |
+
ATOM 63 N PRO A 7 -0.309 -8.582 -11.021 1.00 85.99 N
|
| 64 |
+
ATOM 64 O PRO A 7 0.819 -6.303 -12.138 1.00 86.91 O
|
| 65 |
+
ATOM 65 C ARG A 8 2.537 -5.387 -14.248 1.00 88.64 C
|
| 66 |
+
ATOM 66 CA ARG A 8 3.328 -6.414 -13.446 1.00 88.01 C
|
| 67 |
+
ATOM 67 CB ARG A 8 4.531 -6.899 -14.258 1.00 86.14 C
|
| 68 |
+
ATOM 68 CD ARG A 8 6.708 -6.331 -15.390 1.00 79.53 C
|
| 69 |
+
ATOM 69 CG ARG A 8 5.463 -5.785 -14.704 1.00 80.62 C
|
| 70 |
+
ATOM 70 CZ ARG A 8 8.915 -5.290 -15.790 1.00 72.08 C
|
| 71 |
+
ATOM 71 N ARG A 8 2.484 -7.540 -13.058 1.00 87.57 N
|
| 72 |
+
ATOM 72 NE ARG A 8 7.586 -5.258 -15.847 1.00 74.60 N
|
| 73 |
+
ATOM 73 NH1 ARG A 8 9.547 -6.345 -15.291 1.00 66.93 N
|
| 74 |
+
ATOM 74 NH2 ARG A 8 9.616 -4.257 -16.235 1.00 65.21 N
|
| 75 |
+
ATOM 75 O ARG A 8 2.667 -4.182 -14.023 1.00 88.03 O
|
| 76 |
+
ATOM 76 C ALA A 9 -0.030 -4.045 -15.241 1.00 89.93 C
|
| 77 |
+
ATOM 77 CA ALA A 9 0.937 -4.894 -16.062 1.00 89.68 C
|
| 78 |
+
ATOM 78 CB ALA A 9 0.174 -5.696 -17.114 1.00 87.84 C
|
| 79 |
+
ATOM 79 N ALA A 9 1.710 -5.788 -15.203 1.00 89.62 N
|
| 80 |
+
ATOM 80 O ALA A 9 -0.219 -2.860 -15.524 1.00 88.90 O
|
| 81 |
+
ATOM 81 C LYS A 10 -0.812 -2.907 -12.550 1.00 89.85 C
|
| 82 |
+
ATOM 82 CA LYS A 10 -1.559 -3.935 -13.396 1.00 89.17 C
|
| 83 |
+
ATOM 83 CB LYS A 10 -2.326 -4.901 -12.490 1.00 87.20 C
|
| 84 |
+
ATOM 84 CD LYS A 10 -4.526 -3.679 -12.484 1.00 75.58 C
|
| 85 |
+
ATOM 85 CE LYS A 10 -5.662 -3.145 -11.621 1.00 68.77 C
|
| 86 |
+
ATOM 86 CG LYS A 10 -3.390 -4.234 -11.633 1.00 79.05 C
|
| 87 |
+
ATOM 87 N LYS A 10 -0.644 -4.664 -14.267 1.00 89.33 N
|
| 88 |
+
ATOM 88 NZ LYS A 10 -6.808 -2.666 -12.451 1.00 63.27 N
|
| 89 |
+
ATOM 89 O LYS A 10 -1.302 -1.798 -12.334 1.00 88.97 O
|
| 90 |
+
ATOM 90 C ALA A 11 1.514 -1.136 -12.174 1.00 89.18 C
|
| 91 |
+
ATOM 91 CA ALA A 11 1.162 -2.346 -11.313 1.00 89.09 C
|
| 92 |
+
ATOM 92 CB ALA A 11 2.433 -3.024 -10.810 1.00 87.86 C
|
| 93 |
+
ATOM 93 N ALA A 11 0.337 -3.296 -12.054 1.00 88.69 N
|
| 94 |
+
ATOM 94 O ALA A 11 1.440 0.005 -11.712 1.00 88.22 O
|
| 95 |
+
ATOM 95 C GLU A 12 1.031 0.624 -14.615 1.00 89.94 C
|
| 96 |
+
ATOM 96 CA GLU A 12 2.228 -0.288 -14.361 1.00 90.29 C
|
| 97 |
+
ATOM 97 CB GLU A 12 2.745 -0.859 -15.684 1.00 88.74 C
|
| 98 |
+
ATOM 98 CD GLU A 12 4.579 -2.158 -16.869 1.00 82.72 C
|
| 99 |
+
ATOM 99 CG GLU A 12 4.140 -1.461 -15.590 1.00 84.00 C
|
| 100 |
+
ATOM 100 N GLU A 12 1.886 -1.364 -13.435 1.00 90.27 N
|
| 101 |
+
ATOM 101 O GLU A 12 1.172 1.847 -14.651 1.00 88.67 O
|
| 102 |
+
ATOM 102 OE1 GLU A 12 3.783 -2.214 -17.832 1.00 80.62 O
|
| 103 |
+
ATOM 103 OE2 GLU A 12 5.728 -2.651 -16.905 1.00 80.78 O
|
| 104 |
+
ATOM 104 C GLU A 13 -1.627 1.629 -13.785 1.00 89.20 C
|
| 105 |
+
ATOM 105 CA GLU A 13 -1.327 0.737 -14.986 1.00 89.27 C
|
| 106 |
+
ATOM 106 CB GLU A 13 -2.508 -0.200 -15.254 1.00 87.37 C
|
| 107 |
+
ATOM 107 CD GLU A 13 -5.011 -0.404 -15.640 1.00 76.31 C
|
| 108 |
+
ATOM 108 CG GLU A 13 -3.810 0.525 -15.560 1.00 79.63 C
|
| 109 |
+
ATOM 109 N GLU A 13 -0.101 -0.030 -14.780 1.00 89.78 N
|
| 110 |
+
ATOM 110 O GLU A 13 -1.936 2.813 -13.947 1.00 87.75 O
|
| 111 |
+
ATOM 111 OE1 GLU A 13 -4.818 -1.640 -15.680 1.00 73.01 O
|
| 112 |
+
ATOM 112 OE2 GLU A 13 -6.152 0.108 -15.664 1.00 70.90 O
|
| 113 |
+
ATOM 113 C MET A 14 -0.819 3.022 -11.190 1.00 88.96 C
|
| 114 |
+
ATOM 114 CA MET A 14 -1.816 1.882 -11.372 1.00 88.77 C
|
| 115 |
+
ATOM 115 CB MET A 14 -1.769 0.948 -10.162 1.00 87.34 C
|
| 116 |
+
ATOM 116 CE MET A 14 -2.972 -0.015 -7.298 1.00 73.51 C
|
| 117 |
+
ATOM 117 CG MET A 14 -2.931 -0.029 -10.096 1.00 82.06 C
|
| 118 |
+
ATOM 118 N MET A 14 -1.544 1.144 -12.602 1.00 88.93 N
|
| 119 |
+
ATOM 119 O MET A 14 -1.201 4.134 -10.823 1.00 87.94 O
|
| 120 |
+
ATOM 120 SD MET A 14 -2.800 -1.183 -8.675 1.00 82.17 S
|
| 121 |
+
ATOM 121 C LEU A 15 1.494 4.866 -12.284 1.00 88.86 C
|
| 122 |
+
ATOM 122 CA LEU A 15 1.476 3.796 -11.198 1.00 89.63 C
|
| 123 |
+
ATOM 123 CB LEU A 15 2.842 3.110 -11.118 1.00 89.08 C
|
| 124 |
+
ATOM 124 CD1 LEU A 15 4.415 1.507 -10.004 1.00 86.18 C
|
| 125 |
+
ATOM 125 CD2 LEU A 15 3.180 3.209 -8.632 1.00 86.23 C
|
| 126 |
+
ATOM 126 CG LEU A 15 3.118 2.296 -9.852 1.00 88.35 C
|
| 127 |
+
ATOM 127 N LEU A 15 0.425 2.815 -11.452 1.00 89.56 N
|
| 128 |
+
ATOM 128 O LEU A 15 1.911 6.000 -12.039 1.00 87.15 O
|
| 129 |
+
ATOM 129 C SER A 16 -0.036 6.579 -14.313 1.00 87.06 C
|
| 130 |
+
ATOM 130 CA SER A 16 0.975 5.476 -14.604 1.00 87.87 C
|
| 131 |
+
ATOM 131 CB SER A 16 0.630 4.792 -15.928 1.00 86.12 C
|
| 132 |
+
ATOM 132 N SER A 16 1.020 4.499 -13.520 1.00 88.62 N
|
| 133 |
+
ATOM 133 O SER A 16 0.070 7.683 -14.850 1.00 84.79 O
|
| 134 |
+
ATOM 134 OG SER A 16 -0.704 4.314 -15.913 1.00 77.32 O
|
| 135 |
+
ATOM 135 C LYS A 17 -1.514 8.172 -11.903 1.00 85.46 C
|
| 136 |
+
ATOM 136 CA LYS A 17 -1.981 7.223 -13.004 1.00 85.58 C
|
| 137 |
+
ATOM 137 CB LYS A 17 -3.245 6.487 -12.561 1.00 83.99 C
|
| 138 |
+
ATOM 138 CD LYS A 17 -5.159 4.967 -13.164 1.00 76.87 C
|
| 139 |
+
ATOM 139 CE LYS A 17 -5.807 4.132 -14.261 1.00 70.23 C
|
| 140 |
+
ATOM 140 CG LYS A 17 -3.927 5.703 -13.673 1.00 79.26 C
|
| 141 |
+
ATOM 141 N LYS A 17 -0.931 6.272 -13.358 1.00 86.35 N
|
| 142 |
+
ATOM 142 NZ LYS A 17 -6.958 3.335 -13.743 1.00 65.81 N
|
| 143 |
+
ATOM 143 O LYS A 17 -2.215 9.126 -11.562 1.00 83.60 O
|
| 144 |
+
ATOM 144 C GLN A 18 0.788 9.936 -10.925 1.00 85.28 C
|
| 145 |
+
ATOM 145 CA GLN A 18 0.091 8.697 -10.370 1.00 86.22 C
|
| 146 |
+
ATOM 146 CB GLN A 18 1.061 7.895 -9.500 1.00 85.29 C
|
| 147 |
+
ATOM 147 CD GLN A 18 -0.761 6.991 -7.994 1.00 81.57 C
|
| 148 |
+
ATOM 148 CG GLN A 18 0.437 6.661 -8.863 1.00 83.33 C
|
| 149 |
+
ATOM 149 N GLN A 18 -0.439 7.866 -11.446 1.00 86.63 N
|
| 150 |
+
ATOM 150 NE2 GLN A 18 -1.869 6.294 -8.221 1.00 80.65 N
|
| 151 |
+
ATOM 151 O GLN A 18 1.398 9.886 -11.995 1.00 83.16 O
|
| 152 |
+
ATOM 152 OE1 GLN A 18 -0.692 7.865 -7.124 1.00 79.92 O
|
| 153 |
+
ATOM 153 C ARG A 19 2.695 12.554 -10.213 1.00 83.27 C
|
| 154 |
+
ATOM 154 CA ARG A 19 1.240 12.377 -10.634 1.00 83.24 C
|
| 155 |
+
ATOM 155 CB ARG A 19 0.394 13.531 -10.094 1.00 79.78 C
|
| 156 |
+
ATOM 156 CD ARG A 19 -1.776 14.807 -10.176 1.00 68.33 C
|
| 157 |
+
ATOM 157 CG ARG A 19 -1.010 13.590 -10.675 1.00 71.44 C
|
| 158 |
+
ATOM 158 CZ ARG A 19 -4.002 15.833 -10.500 1.00 60.28 C
|
| 159 |
+
ATOM 159 N ARG A 19 0.713 11.095 -10.174 1.00 83.66 N
|
| 160 |
+
ATOM 160 NE ARG A 19 -3.123 14.863 -10.737 1.00 59.98 N
|
| 161 |
+
ATOM 161 NH1 ARG A 19 -3.693 16.851 -9.706 1.00 47.85 N
|
| 162 |
+
ATOM 162 NH2 ARG A 19 -5.201 15.785 -11.062 1.00 43.14 N
|
| 163 |
+
ATOM 163 O ARG A 19 3.500 13.113 -10.960 1.00 81.16 O
|
| 164 |
+
ATOM 164 C HIS A 20 5.365 11.170 -8.919 1.00 84.86 C
|
| 165 |
+
ATOM 165 CA HIS A 20 4.403 12.325 -8.666 1.00 83.87 C
|
| 166 |
+
ATOM 166 CB HIS A 20 4.339 12.638 -7.170 1.00 81.42 C
|
| 167 |
+
ATOM 167 CD2 HIS A 20 4.447 10.534 -5.656 1.00 71.56 C
|
| 168 |
+
ATOM 168 CE1 HIS A 20 2.292 10.230 -5.390 1.00 68.69 C
|
| 169 |
+
ATOM 169 CG HIS A 20 3.809 11.510 -6.343 1.00 75.97 C
|
| 170 |
+
ATOM 170 N HIS A 20 3.073 12.027 -9.183 1.00 83.79 N
|
| 171 |
+
ATOM 171 ND1 HIS A 20 2.460 11.294 -6.159 1.00 71.32 N
|
| 172 |
+
ATOM 172 NE2 HIS A 20 3.483 9.751 -5.072 1.00 69.64 N
|
| 173 |
+
ATOM 173 O HIS A 20 4.970 10.003 -8.854 1.00 83.66 O
|
| 174 |
+
ATOM 174 C ASP A 21 7.870 9.938 -7.812 1.00 86.54 C
|
| 175 |
+
ATOM 175 CA ASP A 21 7.642 10.586 -9.177 1.00 86.28 C
|
| 176 |
+
ATOM 176 CB ASP A 21 8.932 11.249 -9.665 1.00 84.29 C
|
| 177 |
+
ATOM 177 CG ASP A 21 8.936 11.505 -11.163 1.00 79.75 C
|
| 178 |
+
ATOM 178 N ASP A 21 6.556 11.558 -9.122 1.00 85.74 N
|
| 179 |
+
ATOM 179 O ASP A 21 7.632 10.563 -6.776 1.00 85.24 O
|
| 180 |
+
ATOM 180 OD1 ASP A 21 8.108 10.909 -11.885 1.00 78.19 O
|
| 181 |
+
ATOM 181 OD2 ASP A 21 9.776 12.307 -11.624 1.00 78.25 O
|
| 182 |
+
ATOM 182 C GLY A 22 7.363 7.244 -6.102 1.00 88.06 C
|
| 183 |
+
ATOM 183 CA GLY A 22 8.529 8.047 -6.649 1.00 88.06 C
|
| 184 |
+
ATOM 184 N GLY A 22 8.211 8.747 -7.883 1.00 87.48 N
|
| 185 |
+
ATOM 185 O GLY A 22 7.509 6.523 -5.112 1.00 86.50 O
|
| 186 |
+
ATOM 186 C ALA A 23 5.408 5.115 -6.548 1.00 90.22 C
|
| 187 |
+
ATOM 187 CA ALA A 23 5.052 6.586 -6.353 1.00 89.80 C
|
| 188 |
+
ATOM 188 CB ALA A 23 3.806 6.939 -7.162 1.00 88.17 C
|
| 189 |
+
ATOM 189 N ALA A 23 6.166 7.450 -6.729 1.00 89.31 N
|
| 190 |
+
ATOM 190 O ALA A 23 5.932 4.731 -7.596 1.00 89.45 O
|
| 191 |
+
ATOM 191 C PHE A 24 4.618 1.969 -5.053 1.00 90.03 C
|
| 192 |
+
ATOM 192 CA PHE A 24 5.619 2.973 -5.614 1.00 90.87 C
|
| 193 |
+
ATOM 193 CB PHE A 24 6.953 2.855 -4.871 1.00 90.10 C
|
| 194 |
+
ATOM 194 CD1 PHE A 24 6.601 3.882 -2.601 1.00 86.45 C
|
| 195 |
+
ATOM 195 CD2 PHE A 24 6.879 1.511 -2.747 1.00 86.85 C
|
| 196 |
+
ATOM 196 CE1 PHE A 24 6.467 3.785 -1.218 1.00 87.55 C
|
| 197 |
+
ATOM 197 CE2 PHE A 24 6.745 1.407 -1.366 1.00 87.71 C
|
| 198 |
+
ATOM 198 CG PHE A 24 6.808 2.748 -3.377 1.00 89.02 C
|
| 199 |
+
ATOM 199 CZ PHE A 24 6.540 2.545 -0.603 1.00 86.70 C
|
| 200 |
+
ATOM 200 N PHE A 24 5.097 4.331 -5.520 1.00 90.39 N
|
| 201 |
+
ATOM 201 O PHE A 24 3.680 2.346 -4.349 1.00 88.34 O
|
| 202 |
+
ATOM 202 C LEU A 25 5.043 -1.633 -4.635 1.00 91.23 C
|
| 203 |
+
ATOM 203 CA LEU A 25 4.143 -0.401 -4.650 1.00 91.08 C
|
| 204 |
+
ATOM 204 CB LEU A 25 2.821 -0.729 -5.350 1.00 89.34 C
|
| 205 |
+
ATOM 205 CD1 LEU A 25 3.254 -2.480 -7.090 1.00 75.05 C
|
| 206 |
+
ATOM 206 CD2 LEU A 25 1.587 -0.658 -7.535 1.00 75.13 C
|
| 207 |
+
ATOM 207 CG LEU A 25 2.902 -1.016 -6.850 1.00 82.10 C
|
| 208 |
+
ATOM 208 N LEU A 25 4.807 0.719 -5.308 1.00 91.07 N
|
| 209 |
+
ATOM 209 O LEU A 25 5.955 -1.751 -5.456 1.00 90.25 O
|
| 210 |
+
ATOM 210 C ILE A 26 4.623 -4.912 -3.902 1.00 89.64 C
|
| 211 |
+
ATOM 211 CA ILE A 26 5.591 -3.767 -3.618 1.00 90.51 C
|
| 212 |
+
ATOM 212 CB ILE A 26 6.224 -3.934 -2.218 1.00 88.63 C
|
| 213 |
+
ATOM 213 CD1 ILE A 26 8.042 -3.015 -0.664 1.00 76.16 C
|
| 214 |
+
ATOM 214 CG1 ILE A 26 7.323 -2.888 -2.000 1.00 79.41 C
|
| 215 |
+
ATOM 215 CG2 ILE A 26 6.773 -5.352 -2.039 1.00 78.89 C
|
| 216 |
+
ATOM 216 N ILE A 26 4.896 -2.491 -3.741 1.00 90.57 N
|
| 217 |
+
ATOM 217 O ILE A 26 3.489 -4.910 -3.416 1.00 87.65 O
|
| 218 |
+
ATOM 218 C ARG A 27 4.938 -8.224 -5.118 1.00 89.52 C
|
| 219 |
+
ATOM 219 CA ARG A 27 4.166 -6.909 -5.133 1.00 89.99 C
|
| 220 |
+
ATOM 220 CB ARG A 27 3.614 -6.642 -6.536 1.00 88.96 C
|
| 221 |
+
ATOM 221 CD ARG A 27 4.080 -5.902 -8.897 1.00 85.16 C
|
| 222 |
+
ATOM 222 CG ARG A 27 4.685 -6.343 -7.572 1.00 86.66 C
|
| 223 |
+
ATOM 223 CZ ARG A 27 5.731 -6.411 -10.666 1.00 80.81 C
|
| 224 |
+
ATOM 224 N ARG A 27 5.009 -5.802 -4.695 1.00 90.10 N
|
| 225 |
+
ATOM 225 NE ARG A 27 5.109 -5.546 -9.869 1.00 81.62 N
|
| 226 |
+
ATOM 226 NH1 ARG A 27 5.438 -7.705 -10.621 1.00 74.76 N
|
| 227 |
+
ATOM 227 NH2 ARG A 27 6.653 -5.979 -11.513 1.00 73.31 N
|
| 228 |
+
ATOM 228 O ARG A 27 6.169 -8.227 -5.067 1.00 88.17 O
|
| 229 |
+
ATOM 229 C GLU A 28 5.390 -10.820 -6.740 1.00 86.32 C
|
| 230 |
+
ATOM 230 CA GLU A 28 4.840 -10.645 -5.328 1.00 87.03 C
|
| 231 |
+
ATOM 231 CB GLU A 28 3.839 -11.758 -5.011 1.00 84.18 C
|
| 232 |
+
ATOM 232 CD GLU A 28 2.566 -13.033 -3.220 1.00 72.77 C
|
| 233 |
+
ATOM 233 CG GLU A 28 3.479 -11.859 -3.535 1.00 75.36 C
|
| 234 |
+
ATOM 234 N GLU A 28 4.219 -9.334 -5.162 1.00 87.31 N
|
| 235 |
+
ATOM 235 O GLU A 28 4.757 -10.408 -7.714 1.00 83.86 O
|
| 236 |
+
ATOM 236 OE1 GLU A 28 2.446 -13.953 -4.062 1.00 69.33 O
|
| 237 |
+
ATOM 237 OE2 GLU A 28 1.964 -13.034 -2.123 1.00 67.81 O
|
| 238 |
+
ATOM 238 C SER A 29 6.436 -12.677 -8.878 1.00 82.30 C
|
| 239 |
+
ATOM 239 CA SER A 29 7.168 -11.572 -8.125 1.00 82.51 C
|
| 240 |
+
ATOM 240 CB SER A 29 8.644 -11.940 -7.973 1.00 80.55 C
|
| 241 |
+
ATOM 241 N SER A 29 6.564 -11.331 -6.819 1.00 82.77 N
|
| 242 |
+
ATOM 242 O SER A 29 6.083 -13.705 -8.294 1.00 80.34 O
|
| 243 |
+
ATOM 243 OG SER A 29 9.199 -12.318 -9.221 1.00 73.64 O
|
| 244 |
+
ATOM 244 C GLU A 30 6.601 -14.548 -11.325 1.00 79.36 C
|
| 245 |
+
ATOM 245 CA GLU A 30 5.585 -13.474 -10.943 1.00 79.97 C
|
| 246 |
+
ATOM 246 CB GLU A 30 4.956 -12.874 -12.203 1.00 78.13 C
|
| 247 |
+
ATOM 247 CD GLU A 30 3.133 -11.403 -13.186 1.00 72.61 C
|
| 248 |
+
ATOM 248 CG GLU A 30 3.748 -11.991 -11.926 1.00 74.24 C
|
| 249 |
+
ATOM 249 N GLU A 30 6.201 -12.430 -10.129 1.00 80.94 N
|
| 250 |
+
ATOM 250 O GLU A 30 6.248 -15.719 -11.472 1.00 76.60 O
|
| 251 |
+
ATOM 251 OE1 GLU A 30 3.788 -10.568 -13.849 1.00 70.39 O
|
| 252 |
+
ATOM 252 OE2 GLU A 30 1.985 -11.781 -13.513 1.00 69.28 O
|
| 253 |
+
ATOM 253 C SER A 31 9.429 -15.911 -10.880 1.00 78.72 C
|
| 254 |
+
ATOM 254 CA SER A 31 8.802 -15.070 -11.988 1.00 79.62 C
|
| 255 |
+
ATOM 255 CB SER A 31 9.892 -14.293 -12.726 1.00 77.29 C
|
| 256 |
+
ATOM 256 N SER A 31 7.796 -14.158 -11.453 1.00 80.55 N
|
| 257 |
+
ATOM 257 O SER A 31 9.985 -16.980 -11.145 1.00 75.44 O
|
| 258 |
+
ATOM 258 OG SER A 31 10.586 -13.432 -11.840 1.00 69.05 O
|
| 259 |
+
ATOM 259 C ALA A 32 9.062 -16.043 -7.359 1.00 78.19 C
|
| 260 |
+
ATOM 260 CA ALA A 32 10.001 -16.082 -8.562 1.00 77.83 C
|
| 261 |
+
ATOM 261 CB ALA A 32 11.344 -15.451 -8.204 1.00 75.46 C
|
| 262 |
+
ATOM 262 N ALA A 32 9.409 -15.402 -9.711 1.00 78.69 N
|
| 263 |
+
ATOM 263 O ALA A 32 9.094 -15.098 -6.569 1.00 74.61 O
|
| 264 |
+
ATOM 264 C PRO A 33 7.964 -17.059 -4.754 1.00 72.33 C
|
| 265 |
+
ATOM 265 CA PRO A 33 7.242 -17.115 -6.098 1.00 71.44 C
|
| 266 |
+
ATOM 266 CB PRO A 33 6.547 -18.466 -6.288 1.00 68.00 C
|
| 267 |
+
ATOM 267 CD PRO A 33 7.993 -18.132 -8.216 1.00 64.40 C
|
| 268 |
+
ATOM 268 CG PRO A 33 6.731 -18.789 -7.736 1.00 65.16 C
|
| 269 |
+
ATOM 269 N PRO A 33 8.160 -17.044 -7.238 1.00 72.28 N
|
| 270 |
+
ATOM 270 O PRO A 33 8.954 -17.767 -4.550 1.00 69.47 O
|
| 271 |
+
ATOM 271 C GLY A 34 8.930 -14.759 -2.655 1.00 77.19 C
|
| 272 |
+
ATOM 272 CA GLY A 34 8.058 -16.000 -2.688 1.00 76.53 C
|
| 273 |
+
ATOM 273 N GLY A 34 7.467 -16.249 -3.993 1.00 77.20 N
|
| 274 |
+
ATOM 274 O GLY A 34 9.297 -14.280 -1.580 1.00 74.80 O
|
| 275 |
+
ATOM 275 C ASP A 35 9.247 -11.917 -4.225 1.00 84.57 C
|
| 276 |
+
ATOM 276 CA ASP A 35 10.146 -13.133 -4.014 1.00 83.78 C
|
| 277 |
+
ATOM 277 CB ASP A 35 11.154 -13.247 -5.158 1.00 81.78 C
|
| 278 |
+
ATOM 278 CG ASP A 35 12.259 -14.250 -4.879 1.00 76.39 C
|
| 279 |
+
ATOM 279 N ASP A 35 9.356 -14.355 -3.903 1.00 83.83 N
|
| 280 |
+
ATOM 280 O ASP A 35 8.073 -12.058 -4.572 1.00 82.95 O
|
| 281 |
+
ATOM 281 OD1 ASP A 35 12.401 -14.693 -3.719 1.00 72.44 O
|
| 282 |
+
ATOM 282 OD2 ASP A 35 12.994 -14.600 -5.826 1.00 73.37 O
|
| 283 |
+
ATOM 283 C PHE A 36 9.616 -8.572 -5.104 1.00 88.73 C
|
| 284 |
+
ATOM 284 CA PHE A 36 8.981 -9.485 -4.061 1.00 88.83 C
|
| 285 |
+
ATOM 285 CB PHE A 36 8.900 -8.762 -2.713 1.00 87.31 C
|
| 286 |
+
ATOM 286 CD1 PHE A 36 6.788 -9.583 -1.617 1.00 79.35 C
|
| 287 |
+
ATOM 287 CD2 PHE A 36 8.887 -10.239 -0.678 1.00 80.15 C
|
| 288 |
+
ATOM 288 CE1 PHE A 36 6.117 -10.305 -0.633 1.00 80.07 C
|
| 289 |
+
ATOM 289 CE2 PHE A 36 8.223 -10.963 0.309 1.00 80.65 C
|
| 290 |
+
ATOM 290 CG PHE A 36 8.177 -9.544 -1.647 1.00 83.70 C
|
| 291 |
+
ATOM 291 CZ PHE A 36 6.838 -10.994 0.329 1.00 77.72 C
|
| 292 |
+
ATOM 292 N PHE A 36 9.732 -10.728 -3.933 1.00 88.27 N
|
| 293 |
+
ATOM 293 O PHE A 36 10.805 -8.700 -5.406 1.00 87.52 O
|
| 294 |
+
ATOM 294 C SER A 37 8.817 -5.351 -6.249 1.00 89.91 C
|
| 295 |
+
ATOM 295 CA SER A 37 9.282 -6.742 -6.667 1.00 89.26 C
|
| 296 |
+
ATOM 296 CB SER A 37 8.768 -7.059 -8.072 1.00 87.38 C
|
| 297 |
+
ATOM 297 N SER A 37 8.835 -7.757 -5.717 1.00 89.09 N
|
| 298 |
+
ATOM 298 O SER A 37 7.691 -5.183 -5.774 1.00 89.26 O
|
| 299 |
+
ATOM 299 OG SER A 37 9.370 -8.240 -8.573 1.00 75.23 O
|
| 300 |
+
ATOM 300 C LEU A 38 9.132 -2.362 -7.459 1.00 91.21 C
|
| 301 |
+
ATOM 301 CA LEU A 38 9.358 -3.062 -6.124 1.00 90.93 C
|
| 302 |
+
ATOM 302 CB LEU A 38 10.493 -2.377 -5.360 1.00 89.60 C
|
| 303 |
+
ATOM 303 CD1 LEU A 38 9.264 -0.490 -4.258 1.00 78.48 C
|
| 304 |
+
ATOM 304 CD2 LEU A 38 11.718 -0.276 -4.736 1.00 78.80 C
|
| 305 |
+
ATOM 305 CG LEU A 38 10.392 -0.857 -5.216 1.00 84.63 C
|
| 306 |
+
ATOM 306 N LEU A 38 9.656 -4.477 -6.321 1.00 90.73 N
|
| 307 |
+
ATOM 307 O LEU A 38 10.005 -2.380 -8.329 1.00 90.35 O
|
| 308 |
+
ATOM 308 C SER A 39 7.542 0.485 -8.500 1.00 90.89 C
|
| 309 |
+
ATOM 309 CA SER A 39 7.667 -0.993 -8.851 1.00 90.87 C
|
| 310 |
+
ATOM 310 CB SER A 39 6.368 -1.484 -9.493 1.00 89.63 C
|
| 311 |
+
ATOM 311 N SER A 39 7.990 -1.791 -7.672 1.00 90.45 N
|
| 312 |
+
ATOM 312 O SER A 39 6.814 0.850 -7.574 1.00 89.99 O
|
| 313 |
+
ATOM 313 OG SER A 39 6.482 -2.843 -9.879 1.00 84.49 O
|
| 314 |
+
ATOM 314 C VAL A 40 8.106 3.545 -10.112 1.00 90.65 C
|
| 315 |
+
ATOM 315 CA VAL A 40 8.217 2.700 -8.845 1.00 90.84 C
|
| 316 |
+
ATOM 316 CB VAL A 40 9.496 3.078 -8.064 1.00 89.39 C
|
| 317 |
+
ATOM 317 CG1 VAL A 40 10.743 2.786 -8.896 1.00 79.73 C
|
| 318 |
+
ATOM 318 CG2 VAL A 40 9.456 4.548 -7.653 1.00 79.65 C
|
| 319 |
+
ATOM 319 N VAL A 40 8.199 1.283 -9.192 1.00 90.76 N
|
| 320 |
+
ATOM 320 O VAL A 40 8.726 3.231 -11.131 1.00 89.24 O
|
| 321 |
+
ATOM 321 C LYS A 41 8.269 6.586 -11.224 1.00 88.89 C
|
| 322 |
+
ATOM 322 CA LYS A 41 7.150 5.549 -11.193 1.00 89.96 C
|
| 323 |
+
ATOM 323 CB LYS A 41 5.793 6.245 -11.082 1.00 87.99 C
|
| 324 |
+
ATOM 324 CD LYS A 41 4.159 7.911 -12.025 1.00 80.66 C
|
| 325 |
+
ATOM 325 CE LYS A 41 3.889 8.922 -13.131 1.00 77.38 C
|
| 326 |
+
ATOM 326 CG LYS A 41 5.527 7.260 -12.184 1.00 82.00 C
|
| 327 |
+
ATOM 327 N LYS A 41 7.336 4.609 -10.091 1.00 89.84 N
|
| 328 |
+
ATOM 328 NZ LYS A 41 4.707 10.160 -12.961 1.00 69.27 N
|
| 329 |
+
ATOM 329 O LYS A 41 8.575 7.209 -10.206 1.00 86.85 O
|
| 330 |
+
ATOM 330 C PHE A 42 9.560 8.412 -13.972 1.00 86.48 C
|
| 331 |
+
ATOM 331 CA PHE A 42 9.783 7.805 -12.592 1.00 87.23 C
|
| 332 |
+
ATOM 332 CB PHE A 42 11.224 7.302 -12.467 1.00 85.22 C
|
| 333 |
+
ATOM 333 CD1 PHE A 42 12.408 9.270 -11.440 1.00 73.62 C
|
| 334 |
+
ATOM 334 CD2 PHE A 42 13.073 8.553 -13.622 1.00 73.60 C
|
| 335 |
+
ATOM 335 CE1 PHE A 42 13.362 10.285 -11.479 1.00 73.64 C
|
| 336 |
+
ATOM 336 CE2 PHE A 42 14.029 9.564 -13.667 1.00 73.79 C
|
| 337 |
+
ATOM 337 CG PHE A 42 12.256 8.396 -12.510 1.00 79.42 C
|
| 338 |
+
ATOM 338 CZ PHE A 42 14.171 10.430 -12.595 1.00 71.33 C
|
| 339 |
+
ATOM 339 N PHE A 42 8.838 6.722 -12.344 1.00 87.30 N
|
| 340 |
+
ATOM 340 O PHE A 42 9.785 7.753 -14.990 1.00 84.13 O
|
| 341 |
+
ATOM 341 C GLY A 43 7.483 9.589 -15.852 1.00 83.21 C
|
| 342 |
+
ATOM 342 CA GLY A 43 8.697 10.280 -15.263 1.00 83.70 C
|
| 343 |
+
ATOM 343 N GLY A 43 9.142 9.689 -14.012 1.00 84.38 N
|
| 344 |
+
ATOM 344 O GLY A 43 6.466 9.422 -15.174 1.00 79.72 O
|
| 345 |
+
ATOM 345 C ASN A 44 6.818 6.894 -17.805 1.00 82.72 C
|
| 346 |
+
ATOM 346 CA ASN A 44 6.588 8.402 -17.820 1.00 82.84 C
|
| 347 |
+
ATOM 347 CB ASN A 44 6.425 8.900 -19.258 1.00 79.25 C
|
| 348 |
+
ATOM 348 CG ASN A 44 5.894 10.318 -19.328 1.00 72.78 C
|
| 349 |
+
ATOM 349 N ASN A 44 7.670 9.116 -17.151 1.00 82.80 N
|
| 350 |
+
ATOM 350 ND2 ASN A 44 6.255 11.035 -20.386 1.00 67.78 N
|
| 351 |
+
ATOM 351 O ASN A 44 6.122 6.149 -18.497 1.00 80.06 O
|
| 352 |
+
ATOM 352 OD1 ASN A 44 5.166 10.767 -18.438 1.00 68.52 O
|
| 353 |
+
ATOM 353 C ASP A 45 7.990 4.563 -15.613 1.00 88.15 C
|
| 354 |
+
ATOM 354 CA ASP A 45 8.160 5.168 -17.006 1.00 87.20 C
|
| 355 |
+
ATOM 355 CB ASP A 45 9.592 4.957 -17.499 1.00 84.13 C
|
| 356 |
+
ATOM 356 CG ASP A 45 9.758 5.245 -18.981 1.00 73.38 C
|
| 357 |
+
ATOM 357 N ASP A 45 7.821 6.587 -17.007 1.00 87.46 N
|
| 358 |
+
ATOM 358 O ASP A 45 8.028 5.280 -14.611 1.00 87.05 O
|
| 359 |
+
ATOM 359 OD1 ASP A 45 8.788 5.067 -19.749 1.00 65.36 O
|
| 360 |
+
ATOM 360 OD2 ASP A 45 10.868 5.654 -19.385 1.00 68.89 O
|
| 361 |
+
ATOM 361 C VAL A 46 8.906 1.594 -14.272 1.00 89.31 C
|
| 362 |
+
ATOM 362 CA VAL A 46 7.689 2.514 -14.319 1.00 90.13 C
|
| 363 |
+
ATOM 363 CB VAL A 46 6.390 1.686 -14.185 1.00 88.83 C
|
| 364 |
+
ATOM 364 CG1 VAL A 46 6.411 0.853 -12.906 1.00 83.56 C
|
| 365 |
+
ATOM 365 CG2 VAL A 46 5.169 2.604 -14.209 1.00 82.56 C
|
| 366 |
+
ATOM 366 N VAL A 46 7.704 3.292 -15.554 1.00 89.84 N
|
| 367 |
+
ATOM 367 O VAL A 46 9.166 0.849 -15.220 1.00 87.24 O
|
| 368 |
+
ATOM 368 C GLN A 47 10.549 -0.283 -12.090 1.00 88.94 C
|
| 369 |
+
ATOM 369 CA GLN A 47 10.814 0.821 -13.109 1.00 88.45 C
|
| 370 |
+
ATOM 370 CB GLN A 47 12.018 1.659 -12.675 1.00 86.25 C
|
| 371 |
+
ATOM 371 CD GLN A 47 13.760 3.376 -13.328 1.00 73.85 C
|
| 372 |
+
ATOM 372 CG GLN A 47 12.485 2.656 -13.727 1.00 77.19 C
|
| 373 |
+
ATOM 373 N GLN A 47 9.639 1.666 -13.289 1.00 88.68 N
|
| 374 |
+
ATOM 374 NE2 GLN A 47 14.161 4.359 -14.127 1.00 65.98 N
|
| 375 |
+
ATOM 375 O GLN A 47 9.849 -0.064 -11.099 1.00 87.89 O
|
| 376 |
+
ATOM 376 OE1 GLN A 47 14.377 3.053 -12.308 1.00 69.51 O
|
| 377 |
+
ATOM 377 C HIS A 48 12.307 -3.020 -10.867 1.00 88.23 C
|
| 378 |
+
ATOM 378 CA HIS A 48 10.984 -2.558 -11.468 1.00 88.83 C
|
| 379 |
+
ATOM 379 CB HIS A 48 10.341 -3.698 -12.261 1.00 87.49 C
|
| 380 |
+
ATOM 380 CD2 HIS A 48 8.876 -2.908 -14.250 1.00 80.45 C
|
| 381 |
+
ATOM 381 CE1 HIS A 48 6.940 -2.889 -13.223 1.00 81.22 C
|
| 382 |
+
ATOM 382 CG HIS A 48 9.087 -3.301 -12.972 1.00 84.48 C
|
| 383 |
+
ATOM 383 N HIS A 48 11.171 -1.388 -12.317 1.00 88.63 N
|
| 384 |
+
ATOM 384 ND1 HIS A 48 7.855 -3.279 -12.353 1.00 80.48 N
|
| 385 |
+
ATOM 385 NE2 HIS A 48 7.533 -2.658 -14.382 1.00 81.88 N
|
| 386 |
+
ATOM 386 O HIS A 48 13.316 -3.111 -11.571 1.00 86.58 O
|
| 387 |
+
ATOM 387 C PHE A 49 13.143 -4.959 -8.124 1.00 88.09 C
|
| 388 |
+
ATOM 388 CA PHE A 49 13.467 -3.670 -8.870 1.00 88.51 C
|
| 389 |
+
ATOM 389 CB PHE A 49 13.982 -2.611 -7.891 1.00 87.72 C
|
| 390 |
+
ATOM 390 CD1 PHE A 49 15.650 -1.087 -8.996 1.00 83.51 C
|
| 391 |
+
ATOM 391 CD2 PHE A 49 13.409 -0.306 -8.711 1.00 83.58 C
|
| 392 |
+
ATOM 392 CE1 PHE A 49 15.999 0.118 -9.602 1.00 83.07 C
|
| 393 |
+
ATOM 393 CE2 PHE A 49 13.749 0.901 -9.316 1.00 83.43 C
|
| 394 |
+
ATOM 394 CG PHE A 49 14.355 -1.309 -8.546 1.00 86.11 C
|
| 395 |
+
ATOM 395 CZ PHE A 49 15.045 1.111 -9.760 1.00 80.48 C
|
| 396 |
+
ATOM 396 N PHE A 49 12.297 -3.179 -9.588 1.00 88.65 N
|
| 397 |
+
ATOM 397 O PHE A 49 12.147 -5.030 -7.402 1.00 86.68 O
|
| 398 |
+
ATOM 398 C LYS A 50 14.247 -6.960 -6.070 1.00 88.60 C
|
| 399 |
+
ATOM 399 CA LYS A 50 13.824 -7.178 -7.520 1.00 88.00 C
|
| 400 |
+
ATOM 400 CB LYS A 50 14.637 -8.318 -8.136 1.00 85.70 C
|
| 401 |
+
ATOM 401 CD LYS A 50 15.049 -10.796 -8.300 1.00 73.94 C
|
| 402 |
+
ATOM 402 CE LYS A 50 14.739 -12.166 -7.712 1.00 65.55 C
|
| 403 |
+
ATOM 403 CG LYS A 50 14.335 -9.685 -7.541 1.00 77.28 C
|
| 404 |
+
ATOM 404 N LYS A 50 13.980 -5.956 -8.303 1.00 88.06 N
|
| 405 |
+
ATOM 405 NZ LYS A 50 15.396 -13.263 -8.485 1.00 57.99 N
|
| 406 |
+
ATOM 406 O LYS A 50 15.327 -6.428 -5.806 1.00 87.55 O
|
| 407 |
+
ATOM 407 C VAL A 51 14.271 -8.619 -3.320 1.00 88.12 C
|
| 408 |
+
ATOM 408 CA VAL A 51 13.669 -7.270 -3.707 1.00 89.68 C
|
| 409 |
+
ATOM 409 CB VAL A 51 12.441 -6.960 -2.822 1.00 88.39 C
|
| 410 |
+
ATOM 410 CG1 VAL A 51 12.829 -6.948 -1.344 1.00 84.62 C
|
| 411 |
+
ATOM 411 CG2 VAL A 51 11.818 -5.625 -3.224 1.00 83.94 C
|
| 412 |
+
ATOM 412 N VAL A 51 13.321 -7.274 -5.124 1.00 89.67 N
|
| 413 |
+
ATOM 413 O VAL A 51 13.604 -9.653 -3.413 1.00 85.53 O
|
| 414 |
+
ATOM 414 C LEU A 52 16.179 -10.109 -1.186 1.00 87.17 C
|
| 415 |
+
ATOM 415 CA LEU A 52 16.212 -9.829 -2.685 1.00 86.96 C
|
| 416 |
+
ATOM 416 CB LEU A 52 17.661 -9.728 -3.166 1.00 84.80 C
|
| 417 |
+
ATOM 417 CD1 LEU A 52 19.324 -9.183 -4.962 1.00 71.97 C
|
| 418 |
+
ATOM 418 CD2 LEU A 52 17.410 -10.730 -5.454 1.00 72.19 C
|
| 419 |
+
ATOM 419 CG LEU A 52 17.863 -9.505 -4.666 1.00 77.95 C
|
| 420 |
+
ATOM 420 N LEU A 52 15.481 -8.606 -3.000 1.00 87.05 N
|
| 421 |
+
ATOM 421 O LEU A 52 15.966 -9.197 -0.383 1.00 85.76 O
|
| 422 |
+
ATOM 422 C ARG A 53 17.788 -12.639 0.793 1.00 88.03 C
|
| 423 |
+
ATOM 423 CA ARG A 53 16.500 -11.848 0.592 1.00 88.05 C
|
| 424 |
+
ATOM 424 CB ARG A 53 15.294 -12.702 0.991 1.00 85.26 C
|
| 425 |
+
ATOM 425 CD ARG A 53 12.895 -12.771 1.756 1.00 75.57 C
|
| 426 |
+
ATOM 426 CG ARG A 53 14.016 -11.905 1.197 1.00 77.54 C
|
| 427 |
+
ATOM 427 CZ ARG A 53 11.271 -14.392 0.834 1.00 67.29 C
|
| 428 |
+
ATOM 428 N ARG A 53 16.373 -11.394 -0.788 1.00 88.04 N
|
| 429 |
+
ATOM 429 NE ARG A 53 12.439 -13.757 0.780 1.00 69.55 N
|
| 430 |
+
ATOM 430 NH1 ARG A 53 10.416 -14.156 1.822 1.00 57.09 N
|
| 431 |
+
ATOM 431 NH2 ARG A 53 10.956 -15.270 -0.107 1.00 53.75 N
|
| 432 |
+
ATOM 432 O ARG A 53 18.119 -13.512 -0.013 1.00 86.42 O
|
| 433 |
+
ATOM 433 C ASP A 54 19.440 -14.244 2.944 1.00 85.16 C
|
| 434 |
+
ATOM 434 CA ASP A 54 19.694 -13.041 2.039 1.00 85.95 C
|
| 435 |
+
ATOM 435 CB ASP A 54 20.769 -12.141 2.649 1.00 84.39 C
|
| 436 |
+
ATOM 436 CG ASP A 54 20.459 -11.733 4.079 1.00 82.87 C
|
| 437 |
+
ATOM 437 N ASP A 54 18.464 -12.288 1.810 1.00 86.13 N
|
| 438 |
+
ATOM 438 O ASP A 54 18.299 -14.505 3.333 1.00 82.39 O
|
| 439 |
+
ATOM 439 OD1 ASP A 54 19.416 -12.159 4.623 1.00 82.27 O
|
| 440 |
+
ATOM 440 OD2 ASP A 54 21.263 -10.977 4.667 1.00 81.54 O
|
| 441 |
+
ATOM 441 C GLY A 55 19.705 -16.110 5.392 1.00 84.78 C
|
| 442 |
+
ATOM 442 CA GLY A 55 20.345 -16.298 4.030 1.00 84.72 C
|
| 443 |
+
ATOM 443 N GLY A 55 20.463 -15.058 3.278 1.00 84.42 N
|
| 444 |
+
ATOM 444 O GLY A 55 19.136 -17.050 5.951 1.00 83.15 O
|
| 445 |
+
ATOM 445 C ALA A 56 17.804 -14.119 7.086 1.00 84.98 C
|
| 446 |
+
ATOM 446 CA ALA A 56 19.243 -14.612 7.202 1.00 86.61 C
|
| 447 |
+
ATOM 447 CB ALA A 56 20.095 -13.587 7.949 1.00 83.80 C
|
| 448 |
+
ATOM 448 N ALA A 56 19.813 -14.884 5.885 1.00 87.12 N
|
| 449 |
+
ATOM 449 O ALA A 56 17.149 -13.852 8.097 1.00 82.06 O
|
| 450 |
+
ATOM 450 C GLY A 57 15.861 -12.034 5.519 1.00 88.12 C
|
| 451 |
+
ATOM 451 CA GLY A 57 15.997 -13.540 5.642 1.00 87.79 C
|
| 452 |
+
ATOM 452 N GLY A 57 17.366 -13.973 5.876 1.00 87.34 N
|
| 453 |
+
ATOM 453 O GLY A 57 14.751 -11.501 5.567 1.00 86.25 O
|
| 454 |
+
ATOM 454 C LYS A 58 16.657 -9.411 3.893 1.00 89.81 C
|
| 455 |
+
ATOM 455 CA LYS A 58 16.928 -9.880 5.320 1.00 90.37 C
|
| 456 |
+
ATOM 456 CB LYS A 58 18.241 -9.281 5.828 1.00 88.88 C
|
| 457 |
+
ATOM 457 CD LYS A 58 19.768 -8.826 7.776 1.00 81.58 C
|
| 458 |
+
ATOM 458 CE LYS A 58 20.025 -9.067 9.257 1.00 78.84 C
|
| 459 |
+
ATOM 459 CG LYS A 58 18.517 -9.552 7.299 1.00 84.20 C
|
| 460 |
+
ATOM 460 N LYS A 58 16.967 -11.338 5.396 1.00 89.79 N
|
| 461 |
+
ATOM 461 NZ LYS A 58 21.268 -8.381 9.723 1.00 75.34 N
|
| 462 |
+
ATOM 462 O LYS A 58 17.118 -10.029 2.932 1.00 88.47 O
|
| 463 |
+
ATOM 463 C TYR A 59 16.522 -6.681 2.019 1.00 89.03 C
|
| 464 |
+
ATOM 464 CA TYR A 59 15.561 -7.758 2.510 1.00 89.62 C
|
| 465 |
+
ATOM 465 CB TYR A 59 14.144 -7.187 2.608 1.00 88.25 C
|
| 466 |
+
ATOM 466 CD1 TYR A 59 12.450 -8.981 2.065 1.00 84.17 C
|
| 467 |
+
ATOM 467 CD2 TYR A 59 12.780 -8.391 4.357 1.00 84.84 C
|
| 468 |
+
ATOM 468 CE1 TYR A 59 11.493 -9.920 2.438 1.00 86.64 C
|
| 469 |
+
ATOM 469 CE2 TYR A 59 11.825 -9.325 4.741 1.00 86.11 C
|
| 470 |
+
ATOM 470 CG TYR A 59 13.107 -8.205 3.017 1.00 86.85 C
|
| 471 |
+
ATOM 471 CZ TYR A 59 11.187 -10.084 3.777 1.00 85.21 C
|
| 472 |
+
ATOM 472 N TYR A 59 15.990 -8.292 3.798 1.00 88.39 N
|
| 473 |
+
ATOM 473 O TYR A 59 17.046 -5.898 2.813 1.00 87.76 O
|
| 474 |
+
ATOM 474 OH TYR A 59 10.240 -11.010 4.150 1.00 81.16 O
|
| 475 |
+
ATOM 475 C PHE A 60 17.399 -5.450 -1.216 1.00 87.03 C
|
| 476 |
+
ATOM 476 CA PHE A 60 17.599 -5.617 0.285 1.00 87.91 C
|
| 477 |
+
ATOM 477 CB PHE A 60 19.072 -5.904 0.590 1.00 86.43 C
|
| 478 |
+
ATOM 478 CD1 PHE A 60 19.348 -8.405 0.567 1.00 81.58 C
|
| 479 |
+
ATOM 479 CD2 PHE A 60 20.304 -7.138 -1.221 1.00 82.22 C
|
| 480 |
+
ATOM 480 CE1 PHE A 60 19.821 -9.582 -0.007 1.00 82.46 C
|
| 481 |
+
ATOM 481 CE2 PHE A 60 20.780 -8.310 -1.801 1.00 82.06 C
|
| 482 |
+
ATOM 482 CG PHE A 60 19.585 -7.175 -0.034 1.00 84.59 C
|
| 483 |
+
ATOM 483 CZ PHE A 60 20.539 -9.531 -1.192 1.00 79.84 C
|
| 484 |
+
ATOM 484 N PHE A 60 16.751 -6.684 0.806 1.00 87.43 N
|
| 485 |
+
ATOM 485 O PHE A 60 16.914 -6.363 -1.888 1.00 85.25 O
|
| 486 |
+
ATOM 486 C LEU A 61 19.230 -3.834 -3.584 1.00 84.53 C
|
| 487 |
+
ATOM 487 CA LEU A 61 17.785 -3.885 -3.100 1.00 86.74 C
|
| 488 |
+
ATOM 488 CB LEU A 61 17.095 -2.545 -3.371 1.00 85.07 C
|
| 489 |
+
ATOM 489 CD1 LEU A 61 15.068 -1.074 -3.270 1.00 76.22 C
|
| 490 |
+
ATOM 490 CD2 LEU A 61 14.872 -3.418 -4.144 1.00 77.09 C
|
| 491 |
+
ATOM 491 CG LEU A 61 15.583 -2.504 -3.151 1.00 81.38 C
|
| 492 |
+
ATOM 492 N LEU A 61 17.724 -4.212 -1.679 1.00 86.86 N
|
| 493 |
+
ATOM 493 O LEU A 61 19.520 -4.212 -4.721 1.00 81.36 O
|
| 494 |
+
ATOM 494 C TRP A 62 22.275 -3.641 -1.804 1.00 82.48 C
|
| 495 |
+
ATOM 495 CA TRP A 62 21.483 -3.126 -3.001 1.00 84.90 C
|
| 496 |
+
ATOM 496 CB TRP A 62 21.851 -1.667 -3.283 1.00 79.87 C
|
| 497 |
+
ATOM 497 CD1 TRP A 62 19.981 -0.126 -4.131 1.00 64.20 C
|
| 498 |
+
ATOM 498 CD2 TRP A 62 21.089 -1.211 -5.746 1.00 67.49 C
|
| 499 |
+
ATOM 499 CE2 TRP A 62 20.095 -0.405 -6.343 1.00 62.91 C
|
| 500 |
+
ATOM 500 CE3 TRP A 62 21.916 -1.989 -6.568 1.00 62.26 C
|
| 501 |
+
ATOM 501 CG TRP A 62 20.999 -1.017 -4.332 1.00 70.09 C
|
| 502 |
+
ATOM 502 CH2 TRP A 62 20.727 -1.126 -8.508 1.00 62.48 C
|
| 503 |
+
ATOM 503 CZ2 TRP A 62 19.905 -0.355 -7.727 1.00 70.04 C
|
| 504 |
+
ATOM 504 CZ3 TRP A 62 21.725 -1.938 -7.944 1.00 57.55 C
|
| 505 |
+
ATOM 505 N TRP A 62 20.049 -3.259 -2.771 1.00 84.27 N
|
| 506 |
+
ATOM 506 NE1 TRP A 62 19.434 0.246 -5.337 1.00 67.67 N
|
| 507 |
+
ATOM 507 O TRP A 62 22.324 -4.848 -1.556 1.00 73.40 O
|
| 508 |
+
ATOM 508 C VAL A 63 23.336 -3.288 1.233 1.00 82.56 C
|
| 509 |
+
ATOM 509 CA VAL A 63 23.969 -3.310 -0.157 1.00 82.44 C
|
| 510 |
+
ATOM 510 CB VAL A 63 25.223 -2.407 -0.187 1.00 78.75 C
|
| 511 |
+
ATOM 511 CG1 VAL A 63 26.190 -2.790 0.932 1.00 71.95 C
|
| 512 |
+
ATOM 512 CG2 VAL A 63 25.912 -2.497 -1.547 1.00 69.48 C
|
| 513 |
+
ATOM 513 N VAL A 63 22.986 -2.895 -1.153 1.00 81.36 N
|
| 514 |
+
ATOM 514 O VAL A 63 23.572 -4.187 2.043 1.00 80.76 O
|
| 515 |
+
ATOM 515 C VAL A 64 20.788 -3.255 3.040 1.00 87.14 C
|
| 516 |
+
ATOM 516 CA VAL A 64 21.922 -2.256 2.822 1.00 87.41 C
|
| 517 |
+
ATOM 517 CB VAL A 64 21.409 -0.813 3.027 1.00 84.71 C
|
| 518 |
+
ATOM 518 CG1 VAL A 64 20.898 -0.620 4.453 1.00 78.07 C
|
| 519 |
+
ATOM 519 CG2 VAL A 64 22.512 0.196 2.710 1.00 76.07 C
|
| 520 |
+
ATOM 520 N VAL A 64 22.492 -2.437 1.490 1.00 85.44 N
|
| 521 |
+
ATOM 521 O VAL A 64 19.851 -3.323 2.242 1.00 86.12 O
|
| 522 |
+
ATOM 522 C LYS A 65 18.984 -4.674 5.523 1.00 89.15 C
|
| 523 |
+
ATOM 523 CA LYS A 65 19.922 -5.045 4.378 1.00 89.38 C
|
| 524 |
+
ATOM 524 CB LYS A 65 20.656 -6.347 4.704 1.00 86.71 C
|
| 525 |
+
ATOM 525 CD LYS A 65 22.384 -8.046 4.023 1.00 77.24 C
|
| 526 |
+
ATOM 526 CE LYS A 65 23.374 -8.468 2.945 1.00 75.61 C
|
| 527 |
+
ATOM 527 CG LYS A 65 21.549 -6.852 3.579 1.00 80.23 C
|
| 528 |
+
ATOM 528 N LYS A 65 20.876 -3.973 4.112 1.00 87.92 N
|
| 529 |
+
ATOM 529 NZ LYS A 65 24.345 -9.483 3.453 1.00 68.25 N
|
| 530 |
+
ATOM 530 O LYS A 65 19.393 -4.015 6.480 1.00 87.63 O
|
| 531 |
+
ATOM 531 C PHE A 66 15.995 -6.047 6.870 1.00 89.27 C
|
| 532 |
+
ATOM 532 CA PHE A 66 16.753 -4.823 6.371 1.00 90.25 C
|
| 533 |
+
ATOM 533 CB PHE A 66 15.779 -3.818 5.750 1.00 89.46 C
|
| 534 |
+
ATOM 534 CD1 PHE A 66 16.720 -1.500 6.016 1.00 87.34 C
|
| 535 |
+
ATOM 535 CD2 PHE A 66 16.799 -2.520 3.854 1.00 87.81 C
|
| 536 |
+
ATOM 536 CE1 PHE A 66 17.337 -0.360 5.505 1.00 89.04 C
|
| 537 |
+
ATOM 537 CE2 PHE A 66 17.416 -1.385 3.337 1.00 88.97 C
|
| 538 |
+
ATOM 538 CG PHE A 66 16.445 -2.588 5.196 1.00 89.32 C
|
| 539 |
+
ATOM 539 CZ PHE A 66 17.683 -0.306 4.164 1.00 87.48 C
|
| 540 |
+
ATOM 540 N PHE A 66 17.779 -5.206 5.408 1.00 88.70 N
|
| 541 |
+
ATOM 541 O PHE A 66 15.841 -7.029 6.140 1.00 88.15 O
|
| 542 |
+
ATOM 542 C ASN A 67 13.288 -7.165 8.111 1.00 88.61 C
|
| 543 |
+
ATOM 543 CA ASN A 67 14.703 -7.053 8.671 1.00 90.19 C
|
| 544 |
+
ATOM 544 CB ASN A 67 14.663 -6.918 10.194 1.00 87.94 C
|
| 545 |
+
ATOM 545 CG ASN A 67 16.030 -7.072 10.830 1.00 81.94 C
|
| 546 |
+
ATOM 546 N ASN A 67 15.427 -5.933 8.076 1.00 89.92 N
|
| 547 |
+
ATOM 547 ND2 ASN A 67 16.372 -6.157 11.730 1.00 79.53 N
|
| 548 |
+
ATOM 548 O ASN A 67 12.632 -8.196 8.275 1.00 85.73 O
|
| 549 |
+
ATOM 549 OD1 ASN A 67 16.773 -8.006 10.515 1.00 77.51 O
|
| 550 |
+
ATOM 550 C SER A 68 11.281 -5.257 5.846 1.00 90.06 C
|
| 551 |
+
ATOM 551 CA SER A 68 11.432 -6.134 7.085 1.00 89.72 C
|
| 552 |
+
ATOM 552 CB SER A 68 10.476 -5.657 8.178 1.00 88.06 C
|
| 553 |
+
ATOM 553 N SER A 68 12.808 -6.129 7.570 1.00 89.11 N
|
| 554 |
+
ATOM 554 O SER A 68 12.104 -4.374 5.600 1.00 89.32 O
|
| 555 |
+
ATOM 555 OG SER A 68 10.646 -4.272 8.426 1.00 82.69 O
|
| 556 |
+
ATOM 556 C LEU A 69 9.647 -3.265 4.358 1.00 90.22 C
|
| 557 |
+
ATOM 557 CA LEU A 69 9.929 -4.700 3.926 1.00 89.91 C
|
| 558 |
+
ATOM 558 CB LEU A 69 8.718 -5.270 3.183 1.00 87.79 C
|
| 559 |
+
ATOM 559 CD1 LEU A 69 7.606 -7.136 1.932 1.00 74.55 C
|
| 560 |
+
ATOM 560 CD2 LEU A 69 9.931 -6.425 1.313 1.00 74.91 C
|
| 561 |
+
ATOM 561 CG LEU A 69 8.934 -6.597 2.453 1.00 81.12 C
|
| 562 |
+
ATOM 562 N LEU A 69 10.262 -5.533 5.076 1.00 89.03 N
|
| 563 |
+
ATOM 563 O LEU A 69 9.999 -2.318 3.650 1.00 89.24 O
|
| 564 |
+
ATOM 564 C ASN A 70 10.051 -0.930 6.307 1.00 91.04 C
|
| 565 |
+
ATOM 565 CA ASN A 70 8.769 -1.737 6.127 1.00 90.49 C
|
| 566 |
+
ATOM 566 CB ASN A 70 8.004 -1.821 7.449 1.00 87.33 C
|
| 567 |
+
ATOM 567 CG ASN A 70 6.539 -2.164 7.256 1.00 74.51 C
|
| 568 |
+
ATOM 568 N ASN A 70 9.044 -3.073 5.607 1.00 89.79 N
|
| 569 |
+
ATOM 569 ND2 ASN A 70 5.661 -1.230 7.603 1.00 65.80 N
|
| 570 |
+
ATOM 570 O ASN A 70 10.103 0.249 5.952 1.00 90.35 O
|
| 571 |
+
ATOM 571 OD1 ASN A 70 6.200 -3.259 6.801 1.00 66.66 O
|
| 572 |
+
ATOM 572 C GLU A 71 12.901 -0.537 5.723 1.00 90.42 C
|
| 573 |
+
ATOM 573 CA GLU A 71 12.250 -0.914 7.051 1.00 90.92 C
|
| 574 |
+
ATOM 574 CB GLU A 71 13.204 -1.781 7.877 1.00 89.24 C
|
| 575 |
+
ATOM 575 CD GLU A 71 13.740 -2.807 10.138 1.00 79.56 C
|
| 576 |
+
ATOM 576 CG GLU A 71 12.812 -1.903 9.342 1.00 83.09 C
|
| 577 |
+
ATOM 577 N GLU A 71 10.981 -1.606 6.840 1.00 90.40 N
|
| 578 |
+
ATOM 578 O GLU A 71 13.464 0.551 5.589 1.00 89.07 O
|
| 579 |
+
ATOM 579 OE1 GLU A 71 14.728 -3.318 9.565 1.00 80.35 O
|
| 580 |
+
ATOM 580 OE2 GLU A 71 13.476 -3.006 11.345 1.00 79.98 O
|
| 581 |
+
ATOM 581 C LEU A 72 12.706 0.041 2.824 1.00 90.86 C
|
| 582 |
+
ATOM 582 CA LEU A 72 13.375 -1.168 3.469 1.00 90.88 C
|
| 583 |
+
ATOM 583 CB LEU A 72 13.205 -2.399 2.574 1.00 88.80 C
|
| 584 |
+
ATOM 584 CD1 LEU A 72 14.332 -3.629 0.703 1.00 73.37 C
|
| 585 |
+
ATOM 585 CD2 LEU A 72 12.686 -1.805 0.191 1.00 74.05 C
|
| 586 |
+
ATOM 586 CG LEU A 72 13.765 -2.288 1.155 1.00 80.95 C
|
| 587 |
+
ATOM 587 N LEU A 72 12.823 -1.421 4.795 1.00 90.21 N
|
| 588 |
+
ATOM 588 O LEU A 72 13.388 0.938 2.323 1.00 89.68 O
|
| 589 |
+
ATOM 589 C VAL A 73 10.886 2.469 2.959 1.00 90.14 C
|
| 590 |
+
ATOM 590 CA VAL A 73 10.598 1.154 2.238 1.00 90.83 C
|
| 591 |
+
ATOM 591 CB VAL A 73 9.084 0.848 2.274 1.00 88.98 C
|
| 592 |
+
ATOM 592 CG1 VAL A 73 8.272 2.104 1.963 1.00 81.84 C
|
| 593 |
+
ATOM 593 CG2 VAL A 73 8.742 -0.270 1.290 1.00 80.52 C
|
| 594 |
+
ATOM 594 N VAL A 73 11.377 0.079 2.842 1.00 90.12 N
|
| 595 |
+
ATOM 595 O VAL A 73 11.093 3.503 2.319 1.00 88.59 O
|
| 596 |
+
ATOM 596 C ASP A 74 12.534 4.235 4.723 1.00 90.37 C
|
| 597 |
+
ATOM 597 CA ASP A 74 11.166 3.651 5.066 1.00 90.90 C
|
| 598 |
+
ATOM 598 CB ASP A 74 11.075 3.368 6.567 1.00 88.59 C
|
| 599 |
+
ATOM 599 CG ASP A 74 9.646 3.200 7.053 1.00 79.69 C
|
| 600 |
+
ATOM 600 N ASP A 74 10.906 2.436 4.299 1.00 90.83 N
|
| 601 |
+
ATOM 601 O ASP A 74 12.677 5.451 4.575 1.00 88.92 O
|
| 602 |
+
ATOM 602 OD1 ASP A 74 8.704 3.569 6.319 1.00 73.98 O
|
| 603 |
+
ATOM 603 OD2 ASP A 74 9.460 2.695 8.181 1.00 78.26 O
|
| 604 |
+
ATOM 604 C TYR A 75 14.874 4.466 2.907 1.00 89.31 C
|
| 605 |
+
ATOM 605 CA TYR A 75 14.875 3.773 4.264 1.00 90.72 C
|
| 606 |
+
ATOM 606 CB TYR A 75 15.835 2.579 4.240 1.00 89.75 C
|
| 607 |
+
ATOM 607 CD1 TYR A 75 18.128 3.512 4.742 1.00 84.62 C
|
| 608 |
+
ATOM 608 CD2 TYR A 75 17.689 2.713 2.533 1.00 84.89 C
|
| 609 |
+
ATOM 609 CE1 TYR A 75 19.425 3.848 4.369 1.00 86.31 C
|
| 610 |
+
ATOM 610 CE2 TYR A 75 18.983 3.045 2.149 1.00 86.39 C
|
| 611 |
+
ATOM 611 CG TYR A 75 17.243 2.941 3.831 1.00 87.86 C
|
| 612 |
+
ATOM 612 CZ TYR A 75 19.843 3.611 3.072 1.00 84.39 C
|
| 613 |
+
ATOM 613 N TYR A 75 13.531 3.341 4.631 1.00 90.22 N
|
| 614 |
+
ATOM 614 O TYR A 75 15.499 5.516 2.739 1.00 87.29 O
|
| 615 |
+
ATOM 615 OH TYR A 75 21.126 3.942 2.698 1.00 79.81 O
|
| 616 |
+
ATOM 616 C HIS A 76 13.191 5.657 0.393 1.00 87.38 C
|
| 617 |
+
ATOM 617 CA HIS A 76 14.194 4.531 0.617 1.00 88.39 C
|
| 618 |
+
ATOM 618 CB HIS A 76 13.941 3.396 -0.377 1.00 86.23 C
|
| 619 |
+
ATOM 619 CD2 HIS A 76 15.276 1.173 -0.308 1.00 77.32 C
|
| 620 |
+
ATOM 620 CE1 HIS A 76 17.166 1.917 -1.133 1.00 78.09 C
|
| 621 |
+
ATOM 621 CG HIS A 76 15.117 2.493 -0.568 1.00 82.34 C
|
| 622 |
+
ATOM 622 N HIS A 76 14.133 4.034 1.987 1.00 87.82 N
|
| 623 |
+
ATOM 623 ND1 HIS A 76 16.318 2.932 -1.083 1.00 74.49 N
|
| 624 |
+
ATOM 624 NE2 HIS A 76 16.558 0.839 -0.668 1.00 78.48 N
|
| 625 |
+
ATOM 625 O HIS A 76 13.011 6.119 -0.736 1.00 83.73 O
|
| 626 |
+
ATOM 626 C ARG A 77 12.748 8.528 1.562 1.00 86.48 C
|
| 627 |
+
ATOM 627 CA ARG A 77 11.795 7.339 1.500 1.00 88.45 C
|
| 628 |
+
ATOM 628 CB ARG A 77 10.796 7.406 2.656 1.00 86.48 C
|
| 629 |
+
ATOM 629 CD ARG A 77 8.625 6.604 3.649 1.00 79.47 C
|
| 630 |
+
ATOM 630 CG ARG A 77 9.641 6.426 2.529 1.00 82.03 C
|
| 631 |
+
ATOM 631 CZ ARG A 77 6.500 5.769 2.699 1.00 75.57 C
|
| 632 |
+
ATOM 632 N ARG A 77 12.530 6.078 1.528 1.00 88.15 N
|
| 633 |
+
ATOM 633 NE ARG A 77 7.526 5.649 3.536 1.00 77.01 N
|
| 634 |
+
ATOM 634 NH1 ARG A 77 6.412 6.811 1.879 1.00 64.04 N
|
| 635 |
+
ATOM 635 NH2 ARG A 77 5.555 4.841 2.680 1.00 60.72 N
|
| 636 |
+
ATOM 636 O ARG A 77 12.422 9.617 1.083 1.00 83.70 O
|
| 637 |
+
ATOM 637 C SER A 78 16.190 9.011 1.435 1.00 84.64 C
|
| 638 |
+
ATOM 638 CA SER A 78 14.903 9.319 2.194 1.00 87.30 C
|
| 639 |
+
ATOM 639 CB SER A 78 15.222 9.583 3.666 1.00 83.56 C
|
| 640 |
+
ATOM 640 N SER A 78 13.940 8.231 2.066 1.00 87.51 N
|
| 641 |
+
ATOM 641 O SER A 78 17.074 9.863 1.328 1.00 80.60 O
|
| 642 |
+
ATOM 642 OG SER A 78 15.846 8.456 4.256 1.00 68.06 O
|
| 643 |
+
ATOM 643 C THR A 79 17.044 6.836 -1.188 1.00 84.27 C
|
| 644 |
+
ATOM 644 CA THR A 79 17.498 7.338 0.180 1.00 85.25 C
|
| 645 |
+
ATOM 645 CB THR A 79 18.319 6.243 0.886 1.00 81.91 C
|
| 646 |
+
ATOM 646 CG2 THR A 79 19.592 5.925 0.109 1.00 67.16 C
|
| 647 |
+
ATOM 647 N THR A 79 16.353 7.744 0.988 1.00 84.77 N
|
| 648 |
+
ATOM 648 O THR A 79 16.069 6.089 -1.288 1.00 81.80 O
|
| 649 |
+
ATOM 649 OG1 THR A 79 18.674 6.692 2.200 1.00 68.71 O
|
| 650 |
+
ATOM 650 C SER A 80 17.368 5.248 -3.854 1.00 83.02 C
|
| 651 |
+
ATOM 651 CA SER A 80 17.359 6.760 -3.649 1.00 83.55 C
|
| 652 |
+
ATOM 652 CB SER A 80 18.287 7.425 -4.667 1.00 80.39 C
|
| 653 |
+
ATOM 653 N SER A 80 17.755 7.112 -2.290 1.00 82.72 N
|
| 654 |
+
ATOM 654 O SER A 80 18.265 4.555 -3.370 1.00 80.67 O
|
| 655 |
+
ATOM 655 OG SER A 80 17.903 7.093 -5.990 1.00 70.68 O
|
| 656 |
+
ATOM 656 C VAL A 81 17.231 3.029 -6.150 1.00 74.01 C
|
| 657 |
+
ATOM 657 CA VAL A 81 16.328 3.320 -4.953 1.00 81.13 C
|
| 658 |
+
ATOM 658 CB VAL A 81 14.873 2.908 -5.272 1.00 75.41 C
|
| 659 |
+
ATOM 659 CG1 VAL A 81 13.993 3.031 -4.029 1.00 58.76 C
|
| 660 |
+
ATOM 660 CG2 VAL A 81 14.315 3.759 -6.410 1.00 57.57 C
|
| 661 |
+
ATOM 661 N VAL A 81 16.419 4.732 -4.598 1.00 79.13 N
|
| 662 |
+
ATOM 662 O VAL A 81 17.579 1.874 -6.406 1.00 68.87 O
|
| 663 |
+
ATOM 663 C SER A 82 19.670 4.565 -7.965 1.00 79.52 C
|
| 664 |
+
ATOM 664 CA SER A 82 18.298 3.921 -8.136 1.00 81.23 C
|
| 665 |
+
ATOM 665 CB SER A 82 17.581 4.541 -9.335 1.00 77.83 C
|
| 666 |
+
ATOM 666 N SER A 82 17.494 4.064 -6.927 1.00 80.84 N
|
| 667 |
+
ATOM 667 O SER A 82 19.809 5.564 -7.256 1.00 76.24 O
|
| 668 |
+
ATOM 668 OG SER A 82 18.421 4.548 -10.476 1.00 66.11 O
|
| 669 |
+
ATOM 669 C ARG A 83 22.180 5.777 -9.375 1.00 73.51 C
|
| 670 |
+
ATOM 670 CA ARG A 83 22.017 4.597 -8.422 1.00 74.05 C
|
| 671 |
+
ATOM 671 CB ARG A 83 23.056 3.519 -8.741 1.00 70.76 C
|
| 672 |
+
ATOM 672 CD ARG A 83 24.317 1.479 -7.971 1.00 63.29 C
|
| 673 |
+
ATOM 673 CG ARG A 83 23.194 2.460 -7.660 1.00 64.77 C
|
| 674 |
+
ATOM 674 CZ ARG A 83 25.370 -0.496 -6.921 1.00 56.81 C
|
| 675 |
+
ATOM 675 N ARG A 83 20.667 4.047 -8.497 1.00 74.53 N
|
| 676 |
+
ATOM 676 NE ARG A 83 24.447 0.461 -6.934 1.00 53.13 N
|
| 677 |
+
ATOM 677 NH1 ARG A 83 26.269 -0.584 -7.896 1.00 41.56 N
|
| 678 |
+
ATOM 678 NH2 ARG A 83 25.398 -1.372 -5.927 1.00 37.46 N
|
| 679 |
+
ATOM 679 O ARG A 83 22.934 6.710 -9.093 1.00 71.08 O
|
| 680 |
+
ATOM 680 C ASN A 84 20.643 7.665 -11.580 1.00 70.01 C
|
| 681 |
+
ATOM 681 CA ASN A 84 21.681 6.545 -11.556 1.00 72.71 C
|
| 682 |
+
ATOM 682 CB ASN A 84 21.720 5.828 -12.907 1.00 66.52 C
|
| 683 |
+
ATOM 683 CG ASN A 84 22.844 4.815 -12.998 1.00 59.85 C
|
| 684 |
+
ATOM 684 N ASN A 84 21.419 5.596 -10.480 1.00 72.03 N
|
| 685 |
+
ATOM 685 ND2 ASN A 84 22.629 3.757 -13.770 1.00 54.82 N
|
| 686 |
+
ATOM 686 O ASN A 84 20.777 8.624 -12.342 1.00 65.04 O
|
| 687 |
+
ATOM 687 OD1 ASN A 84 23.899 4.983 -12.380 1.00 57.42 O
|
| 688 |
+
ATOM 688 C GLN A 85 18.145 8.761 -9.258 1.00 76.13 C
|
| 689 |
+
ATOM 689 CA GLN A 85 18.619 8.530 -10.690 1.00 76.89 C
|
| 690 |
+
ATOM 690 CB GLN A 85 17.454 8.054 -11.559 1.00 71.08 C
|
| 691 |
+
ATOM 691 CD GLN A 85 16.649 7.408 -13.871 1.00 62.93 C
|
| 692 |
+
ATOM 692 CG GLN A 85 17.778 7.996 -13.045 1.00 63.57 C
|
| 693 |
+
ATOM 693 N GLN A 85 19.716 7.568 -10.732 1.00 75.01 N
|
| 694 |
+
ATOM 694 NE2 GLN A 85 16.582 7.789 -15.141 1.00 53.64 N
|
| 695 |
+
ATOM 695 O GLN A 85 18.248 7.869 -8.413 1.00 72.62 O
|
| 696 |
+
ATOM 696 OE1 GLN A 85 15.843 6.616 -13.369 1.00 64.27 O
|
| 697 |
+
ATOM 697 C GLN A 86 15.742 9.886 -7.554 1.00 71.86 C
|
| 698 |
+
ATOM 698 CA GLN A 86 17.225 10.232 -7.633 1.00 75.74 C
|
| 699 |
+
ATOM 699 CB GLN A 86 17.438 11.710 -7.300 1.00 64.21 C
|
| 700 |
+
ATOM 700 CD GLN A 86 19.465 11.565 -5.790 1.00 56.96 C
|
| 701 |
+
ATOM 701 CG GLN A 86 18.899 12.089 -7.096 1.00 54.51 C
|
| 702 |
+
ATOM 702 N GLN A 86 17.768 9.920 -8.951 1.00 71.47 N
|
| 703 |
+
ATOM 703 NE2 GLN A 86 20.777 11.358 -5.753 1.00 46.23 N
|
| 704 |
+
ATOM 704 O GLN A 86 14.887 10.709 -7.890 1.00 66.98 O
|
| 705 |
+
ATOM 705 OE1 GLN A 86 18.729 11.349 -4.821 1.00 58.12 O
|
| 706 |
+
ATOM 706 C ILE A 87 13.858 7.991 -5.562 1.00 81.04 C
|
| 707 |
+
ATOM 707 CA ILE A 87 14.134 8.283 -7.035 1.00 81.57 C
|
| 708 |
+
ATOM 708 CB ILE A 87 13.818 7.040 -7.896 1.00 77.15 C
|
| 709 |
+
ATOM 709 CD1 ILE A 87 14.094 6.063 -10.249 1.00 64.84 C
|
| 710 |
+
ATOM 710 CG1 ILE A 87 14.196 7.295 -9.360 1.00 66.45 C
|
| 711 |
+
ATOM 711 CG2 ILE A 87 12.340 6.657 -7.770 1.00 64.93 C
|
| 712 |
+
ATOM 712 N ILE A 87 15.520 8.710 -7.201 1.00 78.77 N
|
| 713 |
+
ATOM 713 O ILE A 87 14.393 7.032 -5.001 1.00 78.65 O
|
| 714 |
+
ATOM 714 C PHE A 88 11.181 8.030 -3.473 1.00 81.07 C
|
| 715 |
+
ATOM 715 CA PHE A 88 12.604 8.572 -3.528 1.00 83.61 C
|
| 716 |
+
ATOM 716 CB PHE A 88 12.696 9.886 -2.745 1.00 77.81 C
|
| 717 |
+
ATOM 717 CD1 PHE A 88 15.078 10.092 -1.964 1.00 60.85 C
|
| 718 |
+
ATOM 718 CD2 PHE A 88 14.310 11.571 -3.678 1.00 64.53 C
|
| 719 |
+
ATOM 719 CE1 PHE A 88 16.338 10.685 -2.009 1.00 65.79 C
|
| 720 |
+
ATOM 720 CE2 PHE A 88 15.566 12.170 -3.729 1.00 67.49 C
|
| 721 |
+
ATOM 721 CG PHE A 88 14.055 10.529 -2.797 1.00 68.50 C
|
| 722 |
+
ATOM 722 CZ PHE A 88 16.578 11.725 -2.893 1.00 66.18 C
|
| 723 |
+
ATOM 723 N PHE A 88 13.032 8.765 -4.908 1.00 79.68 N
|
| 724 |
+
ATOM 724 O PHE A 88 10.298 8.519 -4.181 1.00 78.41 O
|
| 725 |
+
ATOM 725 C LEU A 89 8.633 7.235 -1.960 1.00 84.14 C
|
| 726 |
+
ATOM 726 CA LEU A 89 9.683 6.338 -2.606 1.00 86.23 C
|
| 727 |
+
ATOM 727 CB LEU A 89 9.766 5.008 -1.853 1.00 84.49 C
|
| 728 |
+
ATOM 728 CD1 LEU A 89 10.627 2.663 -1.634 1.00 77.01 C
|
| 729 |
+
ATOM 729 CD2 LEU A 89 10.329 3.679 -3.908 1.00 79.48 C
|
| 730 |
+
ATOM 730 CG LEU A 89 10.693 3.947 -2.452 1.00 82.29 C
|
| 731 |
+
ATOM 731 N LEU A 89 10.985 6.995 -2.627 1.00 85.03 N
|
| 732 |
+
ATOM 732 O LEU A 89 8.873 7.818 -0.900 1.00 81.10 O
|
| 733 |
+
ATOM 733 C ARG A 90 5.072 7.282 -2.123 1.00 85.76 C
|
| 734 |
+
ATOM 734 CA ARG A 90 6.349 8.109 -2.019 1.00 87.05 C
|
| 735 |
+
ATOM 735 CB ARG A 90 6.197 9.409 -2.811 1.00 83.76 C
|
| 736 |
+
ATOM 736 CD ARG A 90 7.163 11.646 -3.452 1.00 69.09 C
|
| 737 |
+
ATOM 737 CG ARG A 90 7.391 10.344 -2.697 1.00 72.77 C
|
| 738 |
+
ATOM 738 CZ ARG A 90 8.353 13.788 -3.775 1.00 61.98 C
|
| 739 |
+
ATOM 739 N ARG A 90 7.504 7.352 -2.492 1.00 86.29 N
|
| 740 |
+
ATOM 740 NE ARG A 90 8.334 12.515 -3.394 1.00 61.91 N
|
| 741 |
+
ATOM 741 NH1 ARG A 90 7.259 14.369 -4.253 1.00 43.23 N
|
| 742 |
+
ATOM 742 NH2 ARG A 90 9.474 14.488 -3.679 1.00 38.62 N
|
| 743 |
+
ATOM 743 O ARG A 90 4.884 6.541 -3.091 1.00 83.15 O
|
| 744 |
+
ATOM 744 C ASP A 91 2.131 7.050 -2.393 1.00 84.32 C
|
| 745 |
+
ATOM 745 CA ASP A 91 3.001 6.663 -1.199 1.00 84.68 C
|
| 746 |
+
ATOM 746 CB ASP A 91 2.228 6.873 0.105 1.00 82.30 C
|
| 747 |
+
ATOM 747 CG ASP A 91 2.904 6.233 1.304 1.00 76.79 C
|
| 748 |
+
ATOM 748 N ASP A 91 4.245 7.427 -1.186 1.00 84.30 N
|
| 749 |
+
ATOM 749 O ASP A 91 2.145 8.202 -2.830 1.00 81.85 O
|
| 750 |
+
ATOM 750 OD1 ASP A 91 3.662 5.254 1.127 1.00 74.77 O
|
| 751 |
+
ATOM 751 OD2 ASP A 91 2.673 6.707 2.438 1.00 77.73 O
|
| 752 |
+
ATOM 752 C ILE A 92 -0.529 7.207 -3.585 1.00 78.67 C
|
| 753 |
+
ATOM 753 CA ILE A 92 0.615 6.318 -4.065 1.00 81.42 C
|
| 754 |
+
ATOM 754 CB ILE A 92 0.062 4.992 -4.633 1.00 78.29 C
|
| 755 |
+
ATOM 755 CD1 ILE A 92 -1.413 2.978 -4.053 1.00 62.48 C
|
| 756 |
+
ATOM 756 CG1 ILE A 92 -0.683 4.213 -3.543 1.00 63.47 C
|
| 757 |
+
ATOM 757 CG2 ILE A 92 1.190 4.150 -5.235 1.00 61.72 C
|
| 758 |
+
ATOM 758 N ILE A 92 1.548 6.080 -2.968 1.00 81.35 N
|
| 759 |
+
ATOM 759 O ILE A 92 -0.947 7.122 -2.428 1.00 74.58 O
|
| 760 |
+
ATOM 760 C GLU A 93 -3.287 8.297 -4.196 1.00 72.06 C
|
| 761 |
+
ATOM 761 CA GLU A 93 -1.983 9.056 -3.964 1.00 74.37 C
|
| 762 |
+
ATOM 762 CB GLU A 93 -1.958 10.330 -4.812 1.00 69.64 C
|
| 763 |
+
ATOM 763 CD GLU A 93 -0.751 12.492 -5.379 1.00 61.63 C
|
| 764 |
+
ATOM 764 CG GLU A 93 -0.801 11.264 -4.485 1.00 62.36 C
|
| 765 |
+
ATOM 765 N GLU A 93 -0.825 8.220 -4.261 1.00 74.69 N
|
| 766 |
+
ATOM 766 O GLU A 93 -3.443 7.618 -5.212 1.00 66.98 O
|
| 767 |
+
ATOM 767 OE1 GLU A 93 -1.647 12.654 -6.240 1.00 60.87 O
|
| 768 |
+
ATOM 768 OE2 GLU A 93 0.192 13.299 -5.219 1.00 55.60 O
|
| 769 |
+
ATOM 769 C GLN A 94 -6.232 8.315 -4.116 1.00 60.37 C
|
| 770 |
+
ATOM 770 CA GLN A 94 -5.311 7.451 -3.258 1.00 61.76 C
|
| 771 |
+
ATOM 771 CB GLN A 94 -5.925 7.245 -1.873 1.00 57.77 C
|
| 772 |
+
ATOM 772 CD GLN A 94 -6.251 5.428 -0.141 1.00 56.48 C
|
| 773 |
+
ATOM 773 CG GLN A 94 -5.277 6.120 -1.075 1.00 55.28 C
|
| 774 |
+
ATOM 774 N GLN A 94 -3.983 8.046 -3.148 1.00 61.24 N
|
| 775 |
+
ATOM 775 NE2 GLN A 94 -5.843 4.284 0.399 1.00 43.86 N
|
| 776 |
+
ATOM 776 O GLN A 94 -6.249 9.539 -3.978 1.00 57.87 O
|
| 777 |
+
ATOM 777 OE1 GLN A 94 -7.361 5.915 0.094 1.00 55.76 O
|
| 778 |
+
ATOM 778 C VAL A 95 -8.734 8.636 -5.617 1.00 56.07 C
|
| 779 |
+
ATOM 779 CA VAL A 95 -7.352 8.766 -6.252 1.00 56.57 C
|
| 780 |
+
ATOM 780 CB VAL A 95 -7.372 8.208 -7.693 1.00 53.36 C
|
| 781 |
+
ATOM 781 CG1 VAL A 95 -8.211 9.101 -8.605 1.00 48.03 C
|
| 782 |
+
ATOM 782 CG2 VAL A 95 -5.950 8.074 -8.233 1.00 49.20 C
|
| 783 |
+
ATOM 783 N VAL A 95 -6.362 8.081 -5.426 1.00 55.75 N
|
| 784 |
+
ATOM 784 O VAL A 95 -9.164 7.534 -5.271 1.00 54.77 O
|
| 785 |
+
ATOM 785 C PRO A 96 -11.600 8.995 -5.370 1.00 53.25 C
|
| 786 |
+
ATOM 786 CA PRO A 96 -10.638 9.688 -4.408 1.00 53.90 C
|
| 787 |
+
ATOM 787 CB PRO A 96 -10.985 11.172 -4.262 1.00 50.31 C
|
| 788 |
+
ATOM 788 CD PRO A 96 -8.742 10.916 -5.168 1.00 51.84 C
|
| 789 |
+
ATOM 789 CG PRO A 96 -9.713 11.894 -4.568 1.00 49.21 C
|
| 790 |
+
ATOM 790 N PRO A 96 -9.260 9.711 -4.903 1.00 53.05 N
|
| 791 |
+
ATOM 791 O PRO A 96 -11.491 9.167 -6.587 1.00 51.77 O
|
| 792 |
+
ATOM 792 C GLN A 97 -14.148 8.067 -5.854 1.00 55.41 C
|
| 793 |
+
ATOM 793 CA GLN A 97 -13.022 7.045 -5.729 1.00 56.39 C
|
| 794 |
+
ATOM 794 CB GLN A 97 -13.508 5.823 -4.947 1.00 52.63 C
|
| 795 |
+
ATOM 795 CD GLN A 97 -13.439 3.297 -4.819 1.00 53.73 C
|
| 796 |
+
ATOM 796 CG GLN A 97 -12.701 4.560 -5.218 1.00 51.80 C
|
| 797 |
+
ATOM 797 N GLN A 97 -11.848 7.631 -5.089 1.00 55.18 N
|
| 798 |
+
ATOM 798 NE2 GLN A 97 -12.876 2.144 -5.169 1.00 43.17 N
|
| 799 |
+
ATOM 799 O GLN A 97 -14.406 8.832 -4.922 1.00 54.19 O
|
| 800 |
+
ATOM 800 OE1 GLN A 97 -14.507 3.353 -4.200 1.00 54.10 O
|
| 801 |
+
ATOM 801 C GLN A 98 -16.777 8.628 -6.757 1.00 55.23 C
|
| 802 |
+
ATOM 802 CA GLN A 98 -15.610 9.496 -7.219 1.00 58.19 C
|
| 803 |
+
ATOM 803 CB GLN A 98 -15.785 9.870 -8.692 1.00 52.78 C
|
| 804 |
+
ATOM 804 CD GLN A 98 -15.586 11.713 -10.415 1.00 55.21 C
|
| 805 |
+
ATOM 805 CG GLN A 98 -15.110 11.180 -9.077 1.00 52.15 C
|
| 806 |
+
ATOM 806 N GLN A 98 -14.336 8.815 -7.011 1.00 54.92 N
|
| 807 |
+
ATOM 807 NE2 GLN A 98 -15.165 12.927 -10.754 1.00 43.77 N
|
| 808 |
+
ATOM 808 O GLN A 98 -16.820 7.431 -7.045 1.00 54.04 O
|
| 809 |
+
ATOM 809 OE1 GLN A 98 -16.327 11.040 -11.140 1.00 56.01 O
|
| 810 |
+
ATOM 810 C PRO A 99 -19.465 8.198 -6.698 1.00 57.90 C
|
| 811 |
+
ATOM 811 CA PRO A 99 -18.614 8.275 -5.432 1.00 59.18 C
|
| 812 |
+
ATOM 812 CB PRO A 99 -19.276 9.173 -4.383 1.00 54.92 C
|
| 813 |
+
ATOM 813 CD PRO A 99 -17.106 10.053 -5.036 1.00 55.09 C
|
| 814 |
+
ATOM 814 CG PRO A 99 -18.275 10.250 -4.115 1.00 53.00 C
|
| 815 |
+
ATOM 815 N PRO A 99 -17.319 8.921 -5.658 1.00 58.07 N
|
| 816 |
+
ATOM 816 O PRO A 99 -19.464 9.131 -7.503 1.00 56.67 O
|
| 817 |
+
ATOM 817 C THR A 100 -22.109 7.325 -7.248 1.00 50.46 C
|
| 818 |
+
ATOM 818 CA THR A 100 -20.857 6.920 -8.021 1.00 56.08 C
|
| 819 |
+
ATOM 819 CB THR A 100 -21.025 5.488 -8.562 1.00 48.68 C
|
| 820 |
+
ATOM 820 CG2 THR A 100 -20.224 5.287 -9.843 1.00 38.75 C
|
| 821 |
+
ATOM 821 N THR A 100 -19.671 7.033 -7.179 1.00 50.86 N
|
| 822 |
+
ATOM 822 O THR A 100 -22.199 7.102 -6.039 1.00 49.06 O
|
| 823 |
+
ATOM 823 OG1 THR A 100 -20.567 4.555 -7.575 1.00 42.08 O
|
| 824 |
+
TER 824 THR A 100
|
| 825 |
+
END
|
1x0n/1x0n_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2bal/2bal_ligand.mol2
ADDED
|
@@ -0,0 +1,119 @@
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|
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|
|
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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 |
+
2bal_ligand
|
| 7 |
+
50 53 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 -3.4720 -1.8760 19.8050 N.pl3 1 PQA -0.2994
|
| 14 |
+
2 C2 -3.2090 -0.7670 20.5380 C.2 1 PQA 0.1943
|
| 15 |
+
3 C3 -2.7450 -0.6820 21.8380 C.2 1 PQA 0.0655
|
| 16 |
+
4 C4 -2.6450 0.7020 22.0820 C.2 1 PQA -0.0050
|
| 17 |
+
5 N5 -3.0140 1.4410 21.0360 N.2 1 PQA -0.2217
|
| 18 |
+
6 N6 -3.3480 0.5360 20.0700 N.pl3 1 PQA -0.1386
|
| 19 |
+
7 C7 -3.8560 0.9580 18.8210 C.ar 1 PQA 0.1080
|
| 20 |
+
8 C8 -3.1310 1.5570 17.7900 C.ar 1 PQA -0.0282
|
| 21 |
+
9 C9 -3.7900 1.9150 16.6150 C.ar 1 PQA -0.0327
|
| 22 |
+
10 C10 -5.1490 1.6710 16.4640 C.ar 1 PQA 0.1245
|
| 23 |
+
11 F11 -5.7650 2.0290 15.3300 F 1 PQA -0.1896
|
| 24 |
+
12 C12 -5.8820 1.0610 17.4730 C.ar 1 PQA -0.0327
|
| 25 |
+
13 C13 -5.2360 0.7080 18.6530 C.ar 1 PQA -0.0282
|
| 26 |
+
14 C14 -2.4700 -1.8390 22.6650 C.2 1 PQA 0.1241
|
| 27 |
+
15 O15 -2.8650 -2.9540 22.3220 O.2 1 PQA -0.3957
|
| 28 |
+
16 C16 -1.7400 -1.7020 23.9480 C.ar 1 PQA 0.0156
|
| 29 |
+
17 C17 -0.6230 -0.8560 24.0650 C.ar 1 PQA -0.0556
|
| 30 |
+
18 C18 0.0410 -0.7510 25.2950 C.ar 1 PQA -0.0650
|
| 31 |
+
19 C19 -0.4020 -1.4910 26.3870 C.ar 1 PQA -0.0288
|
| 32 |
+
20 C20 -1.5050 -2.3350 26.2710 C.ar 1 PQA 0.0966
|
| 33 |
+
21 O21 -1.8710 -3.0090 27.4110 O.3 1 PQA -0.3134
|
| 34 |
+
22 C22 -3.2360 -2.8040 27.8010 C.3 1 PQA 0.0909
|
| 35 |
+
23 C23 -3.7740 -4.1230 28.3590 C.3 1 PQA 0.0183
|
| 36 |
+
24 C24 -3.2380 -4.4370 29.7580 C.3 1 PQA -0.0309
|
| 37 |
+
25 N25 -2.2840 -3.4430 30.2770 N.4 1 PQA 0.2271
|
| 38 |
+
26 C26 -2.7700 -2.0620 30.2230 C.3 1 PQA -0.0309
|
| 39 |
+
27 C27 -3.2870 -1.6700 28.8380 C.3 1 PQA 0.0183
|
| 40 |
+
28 C28 -2.1810 -2.4520 25.0530 C.ar 1 PQA -0.0160
|
| 41 |
+
29 H1 -3.3454 -2.8099 20.2205 H 1 PQA 0.1833
|
| 42 |
+
30 H2 -3.7985 -1.7850 18.8324 H 1 PQA 0.1833
|
| 43 |
+
31 H3 -2.3023 1.1235 23.0258 H 1 PQA 0.0649
|
| 44 |
+
32 H4 -2.0687 1.7416 17.9015 H 1 PQA 0.0571
|
| 45 |
+
33 H5 -3.2368 2.3881 15.8118 H 1 PQA 0.0586
|
| 46 |
+
34 H6 -6.9399 0.8632 17.3433 H 1 PQA 0.0586
|
| 47 |
+
35 H7 -5.7971 0.2364 19.4516 H 1 PQA 0.0571
|
| 48 |
+
36 H8 -0.2773 -0.2882 23.2088 H 1 PQA 0.0574
|
| 49 |
+
37 H9 0.8979 -0.0947 25.3953 H 1 PQA 0.0601
|
| 50 |
+
38 H10 0.1153 -1.4103 27.3362 H 1 PQA 0.0578
|
| 51 |
+
39 H11 -3.8341 -2.5139 26.9246 H 1 PQA 0.0653
|
| 52 |
+
40 H12 -3.4819 -4.9374 27.6797 H 1 PQA 0.0346
|
| 53 |
+
41 H13 -4.8712 -4.0624 28.4083 H 1 PQA 0.0346
|
| 54 |
+
42 H14 -2.7331 -5.4136 29.7226 H 1 PQA 0.0815
|
| 55 |
+
43 H15 -4.0912 -4.4901 30.4502 H 1 PQA 0.0815
|
| 56 |
+
44 H16 -1.4377 -3.5022 29.7326 H 1 PQA 0.2013
|
| 57 |
+
45 H17 -2.0819 -3.6700 31.2381 H 1 PQA 0.2013
|
| 58 |
+
46 H18 -1.9441 -1.3878 30.4937 H 1 PQA 0.0815
|
| 59 |
+
47 H19 -3.5887 -1.9488 30.9488 H 1 PQA 0.0815
|
| 60 |
+
48 H20 -4.3322 -1.3429 28.9401 H 1 PQA 0.0346
|
| 61 |
+
49 H21 -2.6760 -0.8345 28.4657 H 1 PQA 0.0346
|
| 62 |
+
50 H22 -3.0352 -3.1131 24.9613 H 1 PQA 0.0590
|
| 63 |
+
@<TRIPOS>BOND
|
| 64 |
+
1 1 2 1
|
| 65 |
+
2 2 3 2
|
| 66 |
+
3 2 6 1
|
| 67 |
+
4 3 4 1
|
| 68 |
+
5 3 14 1
|
| 69 |
+
6 4 5 2
|
| 70 |
+
7 5 6 1
|
| 71 |
+
8 6 7 1
|
| 72 |
+
9 7 8 ar
|
| 73 |
+
10 7 13 ar
|
| 74 |
+
11 8 9 ar
|
| 75 |
+
12 9 10 ar
|
| 76 |
+
13 10 11 1
|
| 77 |
+
14 10 12 ar
|
| 78 |
+
15 12 13 ar
|
| 79 |
+
16 14 15 2
|
| 80 |
+
17 14 16 1
|
| 81 |
+
18 16 17 ar
|
| 82 |
+
19 16 28 ar
|
| 83 |
+
20 17 18 ar
|
| 84 |
+
21 18 19 ar
|
| 85 |
+
22 19 20 ar
|
| 86 |
+
23 20 21 1
|
| 87 |
+
24 20 28 ar
|
| 88 |
+
25 21 22 1
|
| 89 |
+
26 22 23 1
|
| 90 |
+
27 22 27 1
|
| 91 |
+
28 23 24 1
|
| 92 |
+
29 24 25 1
|
| 93 |
+
30 25 26 1
|
| 94 |
+
31 26 27 1
|
| 95 |
+
32 1 29 1
|
| 96 |
+
33 1 30 1
|
| 97 |
+
34 4 31 1
|
| 98 |
+
35 8 32 1
|
| 99 |
+
36 9 33 1
|
| 100 |
+
37 12 34 1
|
| 101 |
+
38 13 35 1
|
| 102 |
+
39 17 36 1
|
| 103 |
+
40 18 37 1
|
| 104 |
+
41 19 38 1
|
| 105 |
+
42 22 39 1
|
| 106 |
+
43 23 40 1
|
| 107 |
+
44 23 41 1
|
| 108 |
+
45 24 42 1
|
| 109 |
+
46 24 43 1
|
| 110 |
+
47 25 44 1
|
| 111 |
+
48 25 45 1
|
| 112 |
+
49 26 46 1
|
| 113 |
+
50 26 47 1
|
| 114 |
+
51 27 48 1
|
| 115 |
+
52 27 49 1
|
| 116 |
+
53 28 50 1
|
| 117 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 118 |
+
1 PQA 1
|
| 119 |
+
|
2bal/2bal_ligand.sdf
ADDED
|
@@ -0,0 +1,109 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2bal_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
50 53 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.4720 -1.8760 19.8050 N 0 0 0 0 0
|
| 6 |
+
-3.2090 -0.7670 20.5380 C 0 0 0 0 0
|
| 7 |
+
-2.7450 -0.6820 21.8380 C 0 0 0 0 0
|
| 8 |
+
-2.6450 0.7020 22.0820 C 0 0 0 0 0
|
| 9 |
+
-3.0140 1.4410 21.0360 N 0 0 0 0 0
|
| 10 |
+
-3.3480 0.5360 20.0700 N 0 0 0 0 0
|
| 11 |
+
-3.8560 0.9580 18.8210 C 0 0 0 0 0
|
| 12 |
+
-3.1310 1.5570 17.7900 C 0 0 0 0 0
|
| 13 |
+
-3.7900 1.9150 16.6150 C 0 0 0 0 0
|
| 14 |
+
-5.1490 1.6710 16.4640 C 0 0 0 0 0
|
| 15 |
+
-5.7650 2.0290 15.3300 F 0 0 0 0 0
|
| 16 |
+
-5.8820 1.0610 17.4730 C 0 0 0 0 0
|
| 17 |
+
-5.2360 0.7080 18.6530 C 0 0 0 0 0
|
| 18 |
+
-2.4700 -1.8390 22.6650 C 0 0 0 0 0
|
| 19 |
+
-2.8650 -2.9540 22.3220 O 0 0 0 0 0
|
| 20 |
+
-1.7400 -1.7020 23.9480 C 0 0 0 0 0
|
| 21 |
+
-0.6230 -0.8560 24.0650 C 0 0 0 0 0
|
| 22 |
+
0.0410 -0.7510 25.2950 C 0 0 0 0 0
|
| 23 |
+
-0.4020 -1.4910 26.3870 C 0 0 0 0 0
|
| 24 |
+
-1.5050 -2.3350 26.2710 C 0 0 0 0 0
|
| 25 |
+
-1.8710 -3.0090 27.4110 O 0 0 0 0 0
|
| 26 |
+
-3.2360 -2.8040 27.8010 C 0 0 0 0 0
|
| 27 |
+
-3.7740 -4.1230 28.3590 C 0 0 0 0 0
|
| 28 |
+
-3.2380 -4.4370 29.7580 C 0 0 0 0 0
|
| 29 |
+
-2.2840 -3.4430 30.2770 N 0 3 0 0 0
|
| 30 |
+
-2.7700 -2.0620 30.2230 C 0 0 0 0 0
|
| 31 |
+
-3.2870 -1.6700 28.8380 C 0 0 0 0 0
|
| 32 |
+
-2.1810 -2.4520 25.0530 C 0 0 0 0 0
|
| 33 |
+
-3.3286 -2.8010 20.2102 H 0 0 0 0 0
|
| 34 |
+
-3.8134 -1.7857 18.8481 H 0 0 0 0 0
|
| 35 |
+
-2.3020 1.1239 23.0267 H 0 0 0 0 0
|
| 36 |
+
-2.0628 1.7426 17.9021 H 0 0 0 0 0
|
| 37 |
+
-3.2337 2.3908 15.8073 H 0 0 0 0 0
|
| 38 |
+
-6.9457 0.8621 17.3426 H 0 0 0 0 0
|
| 39 |
+
-5.8002 0.2338 19.4560 H 0 0 0 0 0
|
| 40 |
+
-0.2754 -0.2850 23.2040 H 0 0 0 0 0
|
| 41 |
+
0.9026 -0.0910 25.3959 H 0 0 0 0 0
|
| 42 |
+
0.1182 -1.4099 27.3414 H 0 0 0 0 0
|
| 43 |
+
-3.8596 -2.5097 26.9568 H 0 0 0 0 0
|
| 44 |
+
-3.4544 -4.9232 27.6915 H 0 0 0 0 0
|
| 45 |
+
-4.8586 -4.0389 28.4279 H 0 0 0 0 0
|
| 46 |
+
-2.7082 -5.3874 29.6932 H 0 0 0 0 0
|
| 47 |
+
-4.0924 -4.4461 30.4348 H 0 0 0 0 0
|
| 48 |
+
-1.4494 -3.4922 29.6927 H 0 0 0 0 0
|
| 49 |
+
-2.1193 -3.6667 31.2584 H 0 0 0 0 0
|
| 50 |
+
-1.9355 -1.4044 30.4664 H 0 0 0 0 0
|
| 51 |
+
-3.5977 -1.9714 30.9264 H 0 0 0 0 0
|
| 52 |
+
-4.3333 -1.3874 28.9538 H 0 0 0 0 0
|
| 53 |
+
-2.6453 -0.8693 28.4703 H 0 0 0 0 0
|
| 54 |
+
-3.0399 -3.1168 24.9608 H 0 0 0 0 0
|
| 55 |
+
1 2 1 0 0 0
|
| 56 |
+
2 3 4 0 0 0
|
| 57 |
+
2 6 4 0 0 0
|
| 58 |
+
3 4 4 0 0 0
|
| 59 |
+
3 14 1 0 0 0
|
| 60 |
+
4 5 4 0 0 0
|
| 61 |
+
5 6 4 0 0 0
|
| 62 |
+
6 7 1 0 0 0
|
| 63 |
+
7 8 4 0 0 0
|
| 64 |
+
7 13 4 0 0 0
|
| 65 |
+
8 9 4 0 0 0
|
| 66 |
+
9 10 4 0 0 0
|
| 67 |
+
10 11 1 0 0 0
|
| 68 |
+
10 12 4 0 0 0
|
| 69 |
+
12 13 4 0 0 0
|
| 70 |
+
14 15 2 0 0 0
|
| 71 |
+
14 16 1 0 0 0
|
| 72 |
+
16 17 4 0 0 0
|
| 73 |
+
16 28 4 0 0 0
|
| 74 |
+
17 18 4 0 0 0
|
| 75 |
+
18 19 4 0 0 0
|
| 76 |
+
19 20 4 0 0 0
|
| 77 |
+
20 21 1 0 0 0
|
| 78 |
+
20 28 4 0 0 0
|
| 79 |
+
21 22 1 0 0 0
|
| 80 |
+
22 23 1 0 0 0
|
| 81 |
+
22 27 1 0 0 0
|
| 82 |
+
23 24 1 0 0 0
|
| 83 |
+
24 25 1 0 0 0
|
| 84 |
+
25 26 1 0 0 0
|
| 85 |
+
26 27 1 0 0 0
|
| 86 |
+
1 29 1 0 0 0
|
| 87 |
+
1 30 1 0 0 0
|
| 88 |
+
4 31 1 0 0 0
|
| 89 |
+
8 32 1 0 0 0
|
| 90 |
+
9 33 1 0 0 0
|
| 91 |
+
12 34 1 0 0 0
|
| 92 |
+
13 35 1 0 0 0
|
| 93 |
+
17 36 1 0 0 0
|
| 94 |
+
18 37 1 0 0 0
|
| 95 |
+
19 38 1 0 0 0
|
| 96 |
+
22 39 1 0 0 0
|
| 97 |
+
23 40 1 0 0 0
|
| 98 |
+
23 41 1 0 0 0
|
| 99 |
+
24 42 1 0 0 0
|
| 100 |
+
24 43 1 0 0 0
|
| 101 |
+
25 44 1 0 0 0
|
| 102 |
+
25 45 1 0 0 0
|
| 103 |
+
26 46 1 0 0 0
|
| 104 |
+
26 47 1 0 0 0
|
| 105 |
+
27 48 1 0 0 0
|
| 106 |
+
27 49 1 0 0 0
|
| 107 |
+
28 50 1 0 0 0
|
| 108 |
+
M END
|
| 109 |
+
$$$$
|
2bal/2bal_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2bal/2bal_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2cli/2cli_ligand.mol2
ADDED
|
@@ -0,0 +1,78 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2cli_ligand
|
| 7 |
+
31 31 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 50.8670 23.3970 15.0090 C.ar 1 F9F 0.1006
|
| 14 |
+
2 C2 49.6770 23.3090 15.8670 C.ar 1 F9F -0.0310
|
| 15 |
+
3 C3 48.9080 24.5840 15.9470 C.ar 1 F9F -0.0441
|
| 16 |
+
4 C4 49.2410 25.7730 15.3120 C.ar 1 F9F 0.0969
|
| 17 |
+
5 C5 50.4920 25.7890 14.4320 C.ar 1 F9F -0.0441
|
| 18 |
+
6 C6 51.2740 24.6020 14.3160 C.ar 1 F9F -0.0310
|
| 19 |
+
7 O7 51.7890 22.3450 14.7630 O.3 1 F9F -0.2256
|
| 20 |
+
8 C8 51.3560 20.9420 14.5680 C.3 1 F9F 0.5464
|
| 21 |
+
9 F9F 52.3740 20.2670 14.0460 F 1 F9F -0.1400
|
| 22 |
+
10 F10 50.3800 20.8300 13.6300 F 1 F9F -0.1400
|
| 23 |
+
11 F11 50.9450 20.3080 15.6980 F 1 F9F -0.1400
|
| 24 |
+
12 S12 48.1940 27.2170 15.5520 S.o2 1 F9F 0.0634
|
| 25 |
+
13 N13 48.7980 28.5920 14.7060 N.am 1 F9F -0.2461
|
| 26 |
+
14 C14 48.9810 28.4750 13.2410 C.3 1 F9F 0.0542
|
| 27 |
+
15 C15 47.8140 28.9640 12.5750 C.3 1 F9F 0.0951
|
| 28 |
+
16 O16 47.7940 28.4390 11.2590 O.3 1 F9F -0.2745
|
| 29 |
+
17 P17 48.0480 29.4660 10.0210 P.3 1 F9F 0.2007
|
| 30 |
+
18 O18 49.2120 30.3470 10.3130 O.co2 1 F9F -0.5537
|
| 31 |
+
19 O19 48.2890 28.6460 8.8260 O.co2 1 F9F -0.5537
|
| 32 |
+
20 O20 46.8070 30.2620 9.8870 O.co2 1 F9F -0.5537
|
| 33 |
+
21 O21 48.0870 27.4380 17.0120 O.2 1 F9F -0.1517
|
| 34 |
+
22 O22 46.8790 26.9040 14.9320 O.2 1 F9F -0.1517
|
| 35 |
+
23 H1 49.3867 22.4053 16.3906 H 1 F9F 0.0542
|
| 36 |
+
24 H2 48.0101 24.5825 16.5543 H 1 F9F 0.0608
|
| 37 |
+
25 H3 50.7803 26.6905 13.9036 H 1 F9F 0.0608
|
| 38 |
+
26 H4 52.1725 24.6016 13.7095 H 1 F9F 0.0542
|
| 39 |
+
27 H5 49.0175 29.4402 15.1882 H 1 F9F 0.1672
|
| 40 |
+
28 H6 49.1404 27.4198 12.9744 H 1 F9F 0.0501
|
| 41 |
+
29 H7 49.8549 29.0673 12.9320 H 1 F9F 0.0501
|
| 42 |
+
30 H8 47.8423 30.0629 12.5356 H 1 F9F 0.0628
|
| 43 |
+
31 H9 46.9138 28.6396 13.1176 H 1 F9F 0.0628
|
| 44 |
+
@<TRIPOS>BOND
|
| 45 |
+
1 1 2 ar
|
| 46 |
+
2 1 6 ar
|
| 47 |
+
3 1 7 1
|
| 48 |
+
4 2 3 ar
|
| 49 |
+
5 3 4 ar
|
| 50 |
+
6 4 5 ar
|
| 51 |
+
7 4 12 1
|
| 52 |
+
8 5 6 ar
|
| 53 |
+
9 7 8 1
|
| 54 |
+
10 8 9 1
|
| 55 |
+
11 8 10 1
|
| 56 |
+
12 8 11 1
|
| 57 |
+
13 12 13 am
|
| 58 |
+
14 12 21 2
|
| 59 |
+
15 12 22 2
|
| 60 |
+
16 13 14 1
|
| 61 |
+
17 14 15 1
|
| 62 |
+
18 15 16 1
|
| 63 |
+
19 16 17 1
|
| 64 |
+
20 17 18 ar
|
| 65 |
+
21 17 19 ar
|
| 66 |
+
22 17 20 ar
|
| 67 |
+
23 2 23 1
|
| 68 |
+
24 3 24 1
|
| 69 |
+
25 5 25 1
|
| 70 |
+
26 6 26 1
|
| 71 |
+
27 13 27 1
|
| 72 |
+
28 14 28 1
|
| 73 |
+
29 14 29 1
|
| 74 |
+
30 15 30 1
|
| 75 |
+
31 15 31 1
|
| 76 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 77 |
+
1 F9F 1
|
| 78 |
+
|
2cli/2cli_ligand.sdf
ADDED
|
@@ -0,0 +1,72 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2cli_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 33 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
50.8670 23.3970 15.0090 C 0 0 0 0 0
|
| 6 |
+
49.6770 23.3090 15.8670 C 0 0 0 0 0
|
| 7 |
+
48.9080 24.5840 15.9470 C 0 0 0 0 0
|
| 8 |
+
49.2410 25.7730 15.3120 C 0 0 0 0 0
|
| 9 |
+
50.4920 25.7890 14.4320 C 0 0 0 0 0
|
| 10 |
+
51.2740 24.6020 14.3160 C 0 0 0 0 0
|
| 11 |
+
51.7890 22.3450 14.7630 O 0 0 0 0 0
|
| 12 |
+
51.3560 20.9420 14.5680 C 0 0 0 0 0
|
| 13 |
+
52.3740 20.2670 14.0460 F 0 0 0 0 0
|
| 14 |
+
50.3800 20.8300 13.6300 F 0 0 0 0 0
|
| 15 |
+
50.9450 20.3080 15.6980 F 0 0 0 0 0
|
| 16 |
+
48.1940 27.2170 15.5520 S 0 0 0 0 0
|
| 17 |
+
48.7980 28.5920 14.7060 N 0 0 0 0 0
|
| 18 |
+
48.9810 28.4750 13.2410 C 0 0 0 0 0
|
| 19 |
+
47.8140 28.9640 12.5750 C 0 0 0 0 0
|
| 20 |
+
47.7940 28.4390 11.2590 O 0 0 0 0 0
|
| 21 |
+
48.0480 29.4660 10.0210 P 0 0 0 0 0
|
| 22 |
+
49.2120 30.3470 10.3130 O 0 0 0 0 0
|
| 23 |
+
48.2890 28.6460 8.8260 O 0 0 0 0 0
|
| 24 |
+
46.8070 30.2620 9.8870 O 0 0 0 0 0
|
| 25 |
+
48.0870 27.4380 17.0120 O 0 0 0 0 0
|
| 26 |
+
46.8790 26.9040 14.9320 O 0 0 0 0 0
|
| 27 |
+
49.3851 22.4003 16.3935 H 0 0 0 0 0
|
| 28 |
+
48.0051 24.5825 16.5576 H 0 0 0 0 0
|
| 29 |
+
50.7819 26.6955 13.9007 H 0 0 0 0 0
|
| 30 |
+
52.1774 24.6016 13.7062 H 0 0 0 0 0
|
| 31 |
+
49.0218 29.4571 15.1978 H 0 0 0 0 0
|
| 32 |
+
49.1392 27.4294 12.9767 H 0 0 0 0 0
|
| 33 |
+
49.8471 29.0617 12.9348 H 0 0 0 0 0
|
| 34 |
+
47.8342 30.0533 12.5407 H 0 0 0 0 0
|
| 35 |
+
46.9196 28.6513 13.1139 H 0 0 0 0 0
|
| 36 |
+
49.0274 30.8700 11.0966 H 0 0 0 0 0
|
| 37 |
+
46.6769 30.7858 10.6809 H 0 0 0 0 0
|
| 38 |
+
1 2 4 0 0 0
|
| 39 |
+
1 6 4 0 0 0
|
| 40 |
+
1 7 1 0 0 0
|
| 41 |
+
2 3 4 0 0 0
|
| 42 |
+
3 4 4 0 0 0
|
| 43 |
+
4 5 4 0 0 0
|
| 44 |
+
4 12 1 0 0 0
|
| 45 |
+
5 6 4 0 0 0
|
| 46 |
+
7 8 1 0 0 0
|
| 47 |
+
8 9 1 0 0 0
|
| 48 |
+
8 10 1 0 0 0
|
| 49 |
+
8 11 1 0 0 0
|
| 50 |
+
12 13 1 0 0 0
|
| 51 |
+
12 21 2 0 0 0
|
| 52 |
+
12 22 2 0 0 0
|
| 53 |
+
13 14 1 0 0 0
|
| 54 |
+
14 15 1 0 0 0
|
| 55 |
+
15 16 1 0 0 0
|
| 56 |
+
16 17 1 0 0 0
|
| 57 |
+
17 18 1 0 0 0
|
| 58 |
+
17 19 2 0 0 0
|
| 59 |
+
17 20 1 0 0 0
|
| 60 |
+
2 23 1 0 0 0
|
| 61 |
+
3 24 1 0 0 0
|
| 62 |
+
5 25 1 0 0 0
|
| 63 |
+
6 26 1 0 0 0
|
| 64 |
+
13 27 1 0 0 0
|
| 65 |
+
14 28 1 0 0 0
|
| 66 |
+
14 29 1 0 0 0
|
| 67 |
+
15 30 1 0 0 0
|
| 68 |
+
15 31 1 0 0 0
|
| 69 |
+
18 32 1 0 0 0
|
| 70 |
+
20 33 1 0 0 0
|
| 71 |
+
M END
|
| 72 |
+
$$$$
|
2cli/2cli_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2cli/2cli_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ggb/2ggb_ligand.mol2
ADDED
|
@@ -0,0 +1,127 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ggb_ligand
|
| 7 |
+
56 55 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O2 11.7200 0.1630 18.2710 O.2 1 U17 -0.3938
|
| 14 |
+
2 C10 11.8330 -0.5760 17.3440 C.2 1 U17 0.2129
|
| 15 |
+
3 C9 11.3310 0.0510 16.0890 C.3 1 U17 0.1872
|
| 16 |
+
4 C7 12.1140 1.3370 15.8870 C.3 1 U17 0.0306
|
| 17 |
+
5 C3 13.6030 1.1350 16.1440 C.3 1 U17 0.0566
|
| 18 |
+
6 C6 14.6520 0.8930 15.4580 C.1 1 U17 -0.0967
|
| 19 |
+
7 C2 15.8260 0.8810 15.1350 C.1 1 U17 -0.1054
|
| 20 |
+
8 C5 17.0790 1.0250 15.0260 C.3 1 U17 -0.0026
|
| 21 |
+
9 N1 11.5590 2.2330 14.8480 N.4 1 U17 0.2250
|
| 22 |
+
10 O1 9.9660 0.3670 16.3480 O.3 1 U17 -0.3665
|
| 23 |
+
11 N2 12.3270 -1.8050 17.4010 N.am 1 U17 -0.2612
|
| 24 |
+
12 C11 12.6730 -2.5020 18.6490 C.3 1 U17 0.1539
|
| 25 |
+
13 C13 11.5530 -3.4290 19.2040 C.3 1 U17 0.0843
|
| 26 |
+
14 O6 11.9070 -4.6400 19.9070 O.3 1 U17 -0.3903
|
| 27 |
+
15 C12 13.9840 -3.1920 18.3740 C.2 1 U17 0.2063
|
| 28 |
+
16 O3 13.9350 -3.8170 17.3340 O.2 1 U17 -0.3943
|
| 29 |
+
17 N3 15.0520 -3.0880 19.1930 N.am 1 U17 -0.2623
|
| 30 |
+
18 C14 16.2600 -3.9270 19.2180 C.3 1 U17 0.1424
|
| 31 |
+
19 C15 17.4030 -3.0110 19.6870 C.3 1 U17 -0.0087
|
| 32 |
+
20 C17 18.7160 -2.9570 18.8890 C.3 1 U17 -0.0424
|
| 33 |
+
21 C18 18.9710 -1.4930 18.5410 C.3 1 U17 -0.0624
|
| 34 |
+
22 C19 19.9340 -3.5930 19.5860 C.3 1 U17 -0.0624
|
| 35 |
+
23 C16 16.1670 -5.1550 20.1320 C.2 1 U17 0.2593
|
| 36 |
+
24 O4 15.7340 -5.0330 21.2750 O.2 1 U17 -0.3678
|
| 37 |
+
25 O5 16.5750 -6.5220 19.7510 O.3 1 U17 -0.2784
|
| 38 |
+
26 C20 16.4580 -7.6700 20.6100 C.3 1 U17 0.0658
|
| 39 |
+
27 H1 11.4344 -0.6187 15.2225 H 1 U17 0.0896
|
| 40 |
+
28 H2 11.8425 1.9118 16.7847 H 1 U17 0.0912
|
| 41 |
+
29 H3 13.6017 0.3032 16.8637 H 1 U17 0.0456
|
| 42 |
+
30 H4 13.8759 2.0668 16.6610 H 1 U17 0.0456
|
| 43 |
+
31 H5 17.4330 0.4913 14.1317 H 1 U17 0.0362
|
| 44 |
+
32 H6 17.5743 0.6142 15.9181 H 1 U17 0.0362
|
| 45 |
+
33 H7 17.3185 2.0946 14.9334 H 1 U17 0.0362
|
| 46 |
+
34 H8 10.5521 2.1952 14.8747 H 1 U17 0.2000
|
| 47 |
+
35 H9 11.8824 1.9362 13.9406 H 1 U17 0.2000
|
| 48 |
+
36 H10 11.8644 3.1779 15.0211 H 1 U17 0.2000
|
| 49 |
+
37 H11 9.4747 -0.4362 16.4746 H 1 U17 0.2135
|
| 50 |
+
38 H12 12.4740 -2.2899 16.5389 H 1 U17 0.1884
|
| 51 |
+
39 H13 12.8493 -1.7405 19.4230 H 1 U17 0.0823
|
| 52 |
+
40 H14 10.9329 -3.7283 18.3462 H 1 U17 0.0606
|
| 53 |
+
41 H15 10.9517 -2.8224 19.8972 H 1 U17 0.0606
|
| 54 |
+
42 H16 11.1157 -5.0896 20.1792 H 1 U17 0.2097
|
| 55 |
+
43 H17 15.0177 -2.3492 19.8660 H 1 U17 0.1885
|
| 56 |
+
44 H18 16.4646 -4.2802 18.1965 H 1 U17 0.0816
|
| 57 |
+
45 H19 17.6639 -3.3250 20.7084 H 1 U17 0.0316
|
| 58 |
+
46 H20 17.0017 -1.9871 19.7093 H 1 U17 0.0316
|
| 59 |
+
47 H21 18.5597 -3.5134 17.9531 H 1 U17 0.0298
|
| 60 |
+
48 H22 19.9057 -1.4100 17.9670 H 1 U17 0.0232
|
| 61 |
+
49 H23 19.0560 -0.9054 19.4670 H 1 U17 0.0232
|
| 62 |
+
50 H24 18.1352 -1.1084 17.9381 H 1 U17 0.0232
|
| 63 |
+
51 H25 19.7141 -4.6449 19.8210 H 1 U17 0.0232
|
| 64 |
+
52 H26 20.1506 -3.0471 20.5161 H 1 U17 0.0232
|
| 65 |
+
53 H27 20.8068 -3.5412 18.9186 H 1 U17 0.0232
|
| 66 |
+
54 H28 16.8321 -8.5609 20.0843 H 1 U17 0.0577
|
| 67 |
+
55 H29 15.4022 -7.8199 20.8800 H 1 U17 0.0577
|
| 68 |
+
56 H30 17.0503 -7.5071 21.5225 H 1 U17 0.0577
|
| 69 |
+
@<TRIPOS>BOND
|
| 70 |
+
1 1 2 2
|
| 71 |
+
2 2 3 1
|
| 72 |
+
3 2 11 am
|
| 73 |
+
4 3 4 1
|
| 74 |
+
5 3 10 1
|
| 75 |
+
6 4 5 1
|
| 76 |
+
7 4 9 1
|
| 77 |
+
8 5 6 1
|
| 78 |
+
9 6 7 3
|
| 79 |
+
10 7 8 1
|
| 80 |
+
11 11 12 1
|
| 81 |
+
12 12 13 1
|
| 82 |
+
13 12 15 1
|
| 83 |
+
14 13 14 1
|
| 84 |
+
15 15 16 2
|
| 85 |
+
16 15 17 am
|
| 86 |
+
17 17 18 1
|
| 87 |
+
18 18 19 1
|
| 88 |
+
19 18 23 1
|
| 89 |
+
20 19 20 1
|
| 90 |
+
21 20 21 1
|
| 91 |
+
22 20 22 1
|
| 92 |
+
23 23 24 2
|
| 93 |
+
24 23 25 1
|
| 94 |
+
25 25 26 1
|
| 95 |
+
26 3 27 1
|
| 96 |
+
27 4 28 1
|
| 97 |
+
28 5 29 1
|
| 98 |
+
29 5 30 1
|
| 99 |
+
30 8 31 1
|
| 100 |
+
31 8 32 1
|
| 101 |
+
32 8 33 1
|
| 102 |
+
33 9 34 1
|
| 103 |
+
34 9 35 1
|
| 104 |
+
35 9 36 1
|
| 105 |
+
36 10 37 1
|
| 106 |
+
37 11 38 1
|
| 107 |
+
38 12 39 1
|
| 108 |
+
39 13 40 1
|
| 109 |
+
40 13 41 1
|
| 110 |
+
41 14 42 1
|
| 111 |
+
42 17 43 1
|
| 112 |
+
43 18 44 1
|
| 113 |
+
44 19 45 1
|
| 114 |
+
45 19 46 1
|
| 115 |
+
46 20 47 1
|
| 116 |
+
47 21 48 1
|
| 117 |
+
48 21 49 1
|
| 118 |
+
49 21 50 1
|
| 119 |
+
50 22 51 1
|
| 120 |
+
51 22 52 1
|
| 121 |
+
52 22 53 1
|
| 122 |
+
53 26 54 1
|
| 123 |
+
54 26 55 1
|
| 124 |
+
55 26 56 1
|
| 125 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 126 |
+
1 U17 1
|
| 127 |
+
|
2ggb/2ggb_ligand.sdf
ADDED
|
@@ -0,0 +1,117 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2ggb_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
56 55 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
11.7200 0.1630 18.2710 O 0 0 0 0 0
|
| 6 |
+
11.8330 -0.5760 17.3440 C 0 0 0 0 0
|
| 7 |
+
11.3310 0.0510 16.0890 C 0 0 0 0 0
|
| 8 |
+
12.1140 1.3370 15.8870 C 0 0 0 0 0
|
| 9 |
+
13.6030 1.1350 16.1440 C 0 0 0 0 0
|
| 10 |
+
14.6520 0.8930 15.4580 C 0 0 0 0 0
|
| 11 |
+
15.8260 0.8810 15.1350 C 0 0 0 0 0
|
| 12 |
+
17.0790 1.0250 15.0260 C 0 0 0 0 0
|
| 13 |
+
11.5590 2.2330 14.8480 N 0 3 0 0 0
|
| 14 |
+
9.9660 0.3670 16.3480 O 0 0 0 0 0
|
| 15 |
+
12.3270 -1.8050 17.4010 N 0 0 0 0 0
|
| 16 |
+
12.6730 -2.5020 18.6490 C 0 0 0 0 0
|
| 17 |
+
11.5530 -3.4290 19.2040 C 0 0 0 0 0
|
| 18 |
+
11.9070 -4.6400 19.9070 O 0 0 0 0 0
|
| 19 |
+
13.9840 -3.1920 18.3740 C 0 0 0 0 0
|
| 20 |
+
13.9350 -3.8170 17.3340 O 0 0 0 0 0
|
| 21 |
+
15.0520 -3.0880 19.1930 N 0 0 0 0 0
|
| 22 |
+
16.2600 -3.9270 19.2180 C 0 0 0 0 0
|
| 23 |
+
17.4030 -3.0110 19.6870 C 0 0 0 0 0
|
| 24 |
+
18.7160 -2.9570 18.8890 C 0 0 0 0 0
|
| 25 |
+
18.9710 -1.4930 18.5410 C 0 0 0 0 0
|
| 26 |
+
19.9340 -3.5930 19.5860 C 0 0 0 0 0
|
| 27 |
+
16.1670 -5.1550 20.1320 C 0 0 0 0 0
|
| 28 |
+
15.7340 -5.0330 21.2750 O 0 0 0 0 0
|
| 29 |
+
16.5750 -6.5220 19.7510 O 0 0 0 0 0
|
| 30 |
+
16.4580 -7.6700 20.6100 C 0 0 0 0 0
|
| 31 |
+
11.4351 -0.5868 15.2113 H 0 0 0 0 0
|
| 32 |
+
11.9443 2.0715 16.6743 H 0 0 0 0 0
|
| 33 |
+
13.5324 0.1687 16.6434 H 0 0 0 0 0
|
| 34 |
+
13.8426 2.1635 16.4141 H 0 0 0 0 0
|
| 35 |
+
17.3150 2.0852 14.9344 H 0 0 0 0 0
|
| 36 |
+
17.5686 0.6176 15.9106 H 0 0 0 0 0
|
| 37 |
+
17.4285 0.4957 14.1395 H 0 0 0 0 0
|
| 38 |
+
10.5401 2.1939 14.8759 H 0 0 0 0 0
|
| 39 |
+
11.8687 3.1887 15.0241 H 0 0 0 0 0
|
| 40 |
+
11.8870 1.9317 13.9304 H 0 0 0 0 0
|
| 41 |
+
9.4695 -0.4446 16.4759 H 0 0 0 0 0
|
| 42 |
+
12.4769 -2.2996 16.5216 H 0 0 0 0 0
|
| 43 |
+
12.7766 -1.7947 19.4719 H 0 0 0 0 0
|
| 44 |
+
11.0173 -3.7722 18.3189 H 0 0 0 0 0
|
| 45 |
+
11.0371 -2.8212 19.9473 H 0 0 0 0 0
|
| 46 |
+
11.1073 -5.0944 20.1821 H 0 0 0 0 0
|
| 47 |
+
15.0170 -2.3344 19.8795 H 0 0 0 0 0
|
| 48 |
+
16.4164 -4.3389 18.2210 H 0 0 0 0 0
|
| 49 |
+
17.6903 -3.4080 20.6606 H 0 0 0 0 0
|
| 50 |
+
16.9949 -2.0031 19.6115 H 0 0 0 0 0
|
| 51 |
+
18.5917 -3.5706 17.9968 H 0 0 0 0 0
|
| 52 |
+
18.1421 -1.1132 17.9437 H 0 0 0 0 0
|
| 53 |
+
19.0550 -0.9119 19.4593 H 0 0 0 0 0
|
| 54 |
+
19.8974 -1.4121 17.9723 H 0 0 0 0 0
|
| 55 |
+
20.1215 -3.0783 20.5284 H 0 0 0 0 0
|
| 56 |
+
19.7311 -4.6462 19.7799 H 0 0 0 0 0
|
| 57 |
+
20.8081 -3.5028 18.9411 H 0 0 0 0 0
|
| 58 |
+
17.0453 -7.5073 21.5138 H 0 0 0 0 0
|
| 59 |
+
15.4115 -7.8174 20.8768 H 0 0 0 0 0
|
| 60 |
+
16.8289 -8.5521 20.0880 H 0 0 0 0 0
|
| 61 |
+
1 2 2 0 0 0
|
| 62 |
+
2 3 1 0 0 0
|
| 63 |
+
2 11 1 0 0 0
|
| 64 |
+
3 4 1 0 0 0
|
| 65 |
+
3 10 1 0 0 0
|
| 66 |
+
4 5 1 0 0 0
|
| 67 |
+
4 9 1 0 0 0
|
| 68 |
+
5 6 1 0 0 0
|
| 69 |
+
6 7 3 0 0 0
|
| 70 |
+
7 8 1 0 0 0
|
| 71 |
+
11 12 1 0 0 0
|
| 72 |
+
12 13 1 0 0 0
|
| 73 |
+
12 15 1 0 0 0
|
| 74 |
+
13 14 1 0 0 0
|
| 75 |
+
15 16 2 0 0 0
|
| 76 |
+
15 17 1 0 0 0
|
| 77 |
+
17 18 1 0 0 0
|
| 78 |
+
18 19 1 0 0 0
|
| 79 |
+
18 23 1 0 0 0
|
| 80 |
+
19 20 1 0 0 0
|
| 81 |
+
20 21 1 0 0 0
|
| 82 |
+
20 22 1 0 0 0
|
| 83 |
+
23 24 2 0 0 0
|
| 84 |
+
23 25 1 0 0 0
|
| 85 |
+
25 26 1 0 0 0
|
| 86 |
+
3 27 1 0 0 0
|
| 87 |
+
4 28 1 0 0 0
|
| 88 |
+
5 29 1 0 0 0
|
| 89 |
+
5 30 1 0 0 0
|
| 90 |
+
8 31 1 0 0 0
|
| 91 |
+
8 32 1 0 0 0
|
| 92 |
+
8 33 1 0 0 0
|
| 93 |
+
9 34 1 0 0 0
|
| 94 |
+
9 35 1 0 0 0
|
| 95 |
+
9 36 1 0 0 0
|
| 96 |
+
10 37 1 0 0 0
|
| 97 |
+
11 38 1 0 0 0
|
| 98 |
+
12 39 1 0 0 0
|
| 99 |
+
13 40 1 0 0 0
|
| 100 |
+
13 41 1 0 0 0
|
| 101 |
+
14 42 1 0 0 0
|
| 102 |
+
17 43 1 0 0 0
|
| 103 |
+
18 44 1 0 0 0
|
| 104 |
+
19 45 1 0 0 0
|
| 105 |
+
19 46 1 0 0 0
|
| 106 |
+
20 47 1 0 0 0
|
| 107 |
+
21 48 1 0 0 0
|
| 108 |
+
21 49 1 0 0 0
|
| 109 |
+
21 50 1 0 0 0
|
| 110 |
+
22 51 1 0 0 0
|
| 111 |
+
22 52 1 0 0 0
|
| 112 |
+
22 53 1 0 0 0
|
| 113 |
+
26 54 1 0 0 0
|
| 114 |
+
26 55 1 0 0 0
|
| 115 |
+
26 56 1 0 0 0
|
| 116 |
+
M END
|
| 117 |
+
$$$$
|
2ggb/2ggb_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ggb/2ggb_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2las/2las_ligand.mol2
ADDED
|
@@ -0,0 +1,479 @@
|
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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 21:13:08 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2las_ligand
|
| 7 |
+
231 232 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 13.8700 -0.2400 10.8560 N.4 1 ASP 0.2391
|
| 14 |
+
2 CA 15.2980 -0.0200 10.5120 C.3 1 ASP 0.0765
|
| 15 |
+
3 C 16.0530 -1.3430 10.4570 C.2 1 ASP 0.2285
|
| 16 |
+
4 O 16.6140 -1.7050 9.4220 O.2 1 ASP -0.3906
|
| 17 |
+
5 CB 15.9470 0.9110 11.5400 C.3 1 ASP 0.0607
|
| 18 |
+
6 CG 17.4260 1.1270 11.2830 C.2 1 ASP 0.0425
|
| 19 |
+
7 OD1 17.7630 1.8590 10.3300 O.co2 1 ASP -0.5686
|
| 20 |
+
8 OD2 18.2480 0.5620 12.0360 O.co2 1 ASP -0.5686
|
| 21 |
+
9 N 16.0540 -2.0640 11.5740 N.am 1 ASN -0.2588
|
| 22 |
+
10 CA 16.7470 -3.3430 11.6580 C.3 1 ASN 0.1477
|
| 23 |
+
11 C 15.9170 -4.4640 11.0380 C.2 1 ASN 0.2063
|
| 24 |
+
12 O 16.3710 -5.1450 10.1170 O.2 1 ASN -0.3942
|
| 25 |
+
13 CB 17.0700 -3.6710 13.1200 C.3 1 ASN 0.0773
|
| 26 |
+
14 CG 17.9500 -4.9000 13.2640 C.2 1 ASN 0.1780
|
| 27 |
+
15 OD1 17.4570 -6.0190 13.3970 O.2 1 ASN -0.3970
|
| 28 |
+
16 ND2 19.2620 -4.6950 13.2420 N.am 1 ASN -0.3007
|
| 29 |
+
17 N 14.6990 -4.6470 11.5400 N.am 1 GLU -0.2635
|
| 30 |
+
18 CA 13.8160 -5.6960 11.0380 C.3 1 GLU 0.1325
|
| 31 |
+
19 C 13.0450 -5.2280 9.8030 C.2 1 GLU 0.2040
|
| 32 |
+
20 O 13.3400 -5.6410 8.6820 O.2 1 GLU -0.3944
|
| 33 |
+
21 CB 12.8330 -6.1340 12.1310 C.3 1 GLU -0.0008
|
| 34 |
+
22 CG 13.4930 -6.4310 13.4700 C.3 1 GLU 0.0044
|
| 35 |
+
23 CD 13.2650 -5.3290 14.4890 C.2 1 GLU 0.0350
|
| 36 |
+
24 OE1 13.9920 -4.3140 14.4420 O.co2 1 GLU -0.5690
|
| 37 |
+
25 OE2 12.3570 -5.4800 15.3330 O.co2 1 GLU -0.5690
|
| 38 |
+
26 N 12.0620 -4.3570 10.0170 N.am 1 ILE -0.2635
|
| 39 |
+
27 CA 11.2440 -3.8330 8.9260 C.3 1 ILE 0.1335
|
| 40 |
+
28 C 11.2790 -2.3080 8.9120 C.2 1 ILE 0.2042
|
| 41 |
+
29 O 11.4330 -1.6780 9.9580 O.2 1 ILE -0.3944
|
| 42 |
+
30 CB 9.7770 -4.3150 9.0310 C.3 1 ILE -0.0037
|
| 43 |
+
31 CG1 9.2530 -4.1760 10.4660 C.3 1 ILE -0.0491
|
| 44 |
+
32 CG2 9.6560 -5.7590 8.5650 C.3 1 ILE -0.0582
|
| 45 |
+
33 CD1 8.3560 -2.9750 10.6760 C.3 1 ILE -0.0648
|
| 46 |
+
34 N 11.1400 -1.7150 7.7270 N.am 1 GLU -0.2636
|
| 47 |
+
35 CA 11.1650 -0.2610 7.6100 C.3 1 GLU 0.1325
|
| 48 |
+
36 C 10.3750 0.2270 6.4030 C.2 1 GLU 0.2040
|
| 49 |
+
37 O 10.6380 -0.1690 5.2660 O.2 1 GLU -0.3944
|
| 50 |
+
38 CB 12.6090 0.2340 7.5220 C.3 1 GLU -0.0008
|
| 51 |
+
39 CG 12.7430 1.7440 7.6260 C.3 1 GLU 0.0044
|
| 52 |
+
40 CD 14.1640 2.1800 7.9150 C.2 1 GLU 0.0350
|
| 53 |
+
41 OE1 15.0530 1.9010 7.0840 O.co2 1 GLU -0.5690
|
| 54 |
+
42 OE2 14.3900 2.7930 8.9790 O.co2 1 GLU -0.5690
|
| 55 |
+
43 N 9.4050 1.0980 6.6710 N.am 1 VAL -0.2635
|
| 56 |
+
44 CA 8.5630 1.6770 5.6310 C.3 1 VAL 0.1332
|
| 57 |
+
45 C 8.3580 3.1660 5.8980 C.2 1 VAL 0.2042
|
| 58 |
+
46 O 7.8210 3.5530 6.9380 O.2 1 VAL -0.3944
|
| 59 |
+
47 CB 7.1850 0.9780 5.5460 C.3 1 VAL -0.0063
|
| 60 |
+
48 CG1 6.2900 1.6630 4.5230 C.3 1 VAL -0.0584
|
| 61 |
+
49 CG2 7.3440 -0.4980 5.2060 C.3 1 VAL -0.0584
|
| 62 |
+
50 N 8.7960 3.9980 4.9580 N.am 1 ILE -0.2635
|
| 63 |
+
51 CA 8.6640 5.4450 5.0930 C.3 1 ILE 0.1335
|
| 64 |
+
52 C 7.5920 5.9840 4.1630 C.2 1 ILE 0.2042
|
| 65 |
+
53 O 7.6670 5.8060 2.9490 O.2 1 ILE -0.3944
|
| 66 |
+
54 CB 9.9890 6.1760 4.8020 C.3 1 ILE -0.0037
|
| 67 |
+
55 CG1 10.9910 5.2440 4.1080 C.3 1 ILE -0.0491
|
| 68 |
+
56 CG2 10.5680 6.7240 6.0920 C.3 1 ILE -0.0582
|
| 69 |
+
57 CD1 12.2530 5.9410 3.6480 C.3 1 ILE -0.0648
|
| 70 |
+
58 N 6.5940 6.6490 4.7310 N.am 1 ILE -0.2635
|
| 71 |
+
59 CA 5.5070 7.1870 3.9300 C.3 1 ILE 0.1335
|
| 72 |
+
60 C 5.2880 8.6810 4.1700 C.2 1 ILE 0.2042
|
| 73 |
+
61 O 4.8840 9.1030 5.2550 O.2 1 ILE -0.3944
|
| 74 |
+
62 CB 4.1870 6.4140 4.1810 C.3 1 ILE -0.0037
|
| 75 |
+
63 CG1 3.6980 6.5800 5.6240 C.3 1 ILE -0.0491
|
| 76 |
+
64 CG2 4.3880 4.9420 3.8730 C.3 1 ILE -0.0582
|
| 77 |
+
65 CD1 2.2390 6.2250 5.8110 C.3 1 ILE -0.0648
|
| 78 |
+
66 N 5.5700 9.4830 3.1450 N.am 1 VAL -0.2635
|
| 79 |
+
67 CA 5.3750 10.9000 3.2070 C.3 1 VAL 0.1333
|
| 80 |
+
68 C 5.0220 11.4370 1.8260 C.2 1 VAL 0.2042
|
| 81 |
+
69 O 5.8370 11.4010 0.9010 O.2 1 VAL -0.3944
|
| 82 |
+
70 CB 6.6200 11.6650 3.7400 C.3 1 VAL -0.0063
|
| 83 |
+
71 CG1 6.4530 13.1680 3.5460 C.3 1 VAL -0.0584
|
| 84 |
+
72 CG2 6.8850 11.3570 5.2070 C.3 1 VAL -0.0584
|
| 85 |
+
73 N 3.7920 11.9120 1.6930 N.am 1 TRP -0.2627
|
| 86 |
+
74 CA 3.3150 12.4880 0.4470 C.3 1 TRP 0.1352
|
| 87 |
+
75 C 3.5220 13.9980 0.4190 C.2 1 TRP 0.2052
|
| 88 |
+
76 O 4.0650 14.5840 1.3560 O.2 1 TRP -0.3942
|
| 89 |
+
77 CB 1.8400 12.1530 0.2420 C.3 1 TRP 0.0042
|
| 90 |
+
78 CG 1.3680 12.3820 -1.1660 C.2 1 TRP -0.0418
|
| 91 |
+
79 CD1 1.9130 11.8860 -2.3160 C.2 1 TRP 0.0167
|
| 92 |
+
80 CD2 0.2690 13.1940 -1.5650 C.ar 1 TRP -0.0214
|
| 93 |
+
81 NE1 1.2130 12.3440 -3.4040 N.pl3 1 TRP -0.2890
|
| 94 |
+
82 CE2 0.1960 13.1480 -2.9680 C.ar 1 TRP 0.0603
|
| 95 |
+
83 CE3 -0.6650 13.9530 -0.8650 C.ar 1 TRP -0.0747
|
| 96 |
+
84 CZ2 -0.7780 13.8400 -3.6840 C.ar 1 TRP -0.0443
|
| 97 |
+
85 CZ3 -1.6280 14.6330 -1.5730 C.ar 1 TRP -0.0792
|
| 98 |
+
86 CH2 -1.6810 14.5760 -2.9680 C.ar 1 TRP -0.0768
|
| 99 |
+
87 N 3.0750 14.6120 -0.6670 N.am 1 GLU -0.2635
|
| 100 |
+
88 CA 3.1350 16.0450 -0.8290 C.3 1 GLU 0.1325
|
| 101 |
+
89 C 1.9620 16.4980 -1.6990 C.2 1 GLU 0.2040
|
| 102 |
+
90 O 1.7260 15.9330 -2.7670 O.2 1 GLU -0.3944
|
| 103 |
+
91 CB 4.4640 16.4670 -1.4580 C.3 1 GLU -0.0008
|
| 104 |
+
92 CG 4.6480 17.9720 -1.5360 C.3 1 GLU 0.0044
|
| 105 |
+
93 CD 5.8970 18.3660 -2.2970 C.2 1 GLU 0.0350
|
| 106 |
+
94 OE1 6.9900 18.3560 -1.6920 O.co2 1 GLU -0.5690
|
| 107 |
+
95 OE2 5.7840 18.6840 -3.4990 O.co2 1 GLU -0.5690
|
| 108 |
+
96 N 1.2330 17.5200 -1.2540 N.am 1 LYS -0.2637
|
| 109 |
+
97 CA 0.0790 18.0120 -2.0080 C.3 1 LYS 0.1309
|
| 110 |
+
98 C 0.5020 18.9680 -3.1140 C.2 1 LYS 0.2033
|
| 111 |
+
99 O 1.4970 19.6840 -2.9880 O.2 1 LYS -0.3944
|
| 112 |
+
100 CB -0.9340 18.6910 -1.0810 C.3 1 LYS -0.0122
|
| 113 |
+
101 CG -2.0830 17.7800 -0.6620 C.3 1 LYS -0.0440
|
| 114 |
+
102 CD -3.0740 17.5370 -1.7970 C.3 1 LYS -0.0124
|
| 115 |
+
103 CE -3.9700 18.7440 -2.0280 C.3 1 LYS -0.0354
|
| 116 |
+
104 NZ -4.9480 18.5050 -3.1220 N.4 1 LYS 0.2185
|
| 117 |
+
105 N -0.2650 18.9620 -4.2010 N.am 1 LYS -0.2695
|
| 118 |
+
106 CA 0.0120 19.8150 -5.3520 C.3 1 LYS 0.0944
|
| 119 |
+
107 C -0.7860 21.1150 -5.2710 C.2 1 LYS 0.0601
|
| 120 |
+
108 O -1.9950 21.0890 -5.5910 O.co2 1 LYS -0.5666
|
| 121 |
+
109 CB -0.3330 19.0680 -6.6450 C.3 1 LYS -0.0177
|
| 122 |
+
110 CG 0.1600 19.7630 -7.9080 C.3 1 LYS -0.0446
|
| 123 |
+
111 CD -0.5710 19.2610 -9.1460 C.3 1 LYS -0.0125
|
| 124 |
+
112 CE -1.3510 20.3760 -9.8280 C.3 1 LYS -0.0354
|
| 125 |
+
113 NZ -2.4300 20.9180 -8.9570 N.4 1 LYS 0.2185
|
| 126 |
+
114 OXT -0.1960 22.1480 -4.8920 O.co2 1 LYS -0.5666
|
| 127 |
+
115 H 13.4470 -0.8608 10.1660 H 1 ASP 0.2016
|
| 128 |
+
116 H 13.8059 -0.6642 11.7814 H 1 ASP 0.2016
|
| 129 |
+
117 H 13.3798 0.6545 10.8560 H 1 ASP 0.2016
|
| 130 |
+
118 H 15.3461 0.4438 9.5268 H 1 ASP 0.1117
|
| 131 |
+
119 H 15.8419 0.4500 12.5221 H 1 ASP 0.0512
|
| 132 |
+
120 H 15.4511 1.8794 11.4743 H 1 ASP 0.0512
|
| 133 |
+
121 H 15.5572 -1.7130 12.3928 H 1 ASN 0.1886
|
| 134 |
+
122 H 17.6766 -3.2618 11.0947 H 1 ASN 0.0826
|
| 135 |
+
123 H 16.1297 -3.8705 13.6339 H 1 ASN 0.0551
|
| 136 |
+
124 H 17.6083 -2.8225 13.5424 H 1 ASN 0.0551
|
| 137 |
+
125 H 19.9029 -5.4827 13.3375 H 1 ASN 0.1814
|
| 138 |
+
126 H 19.6287 -3.7499 13.1296 H 1 ASN 0.1814
|
| 139 |
+
127 H 14.3742 -4.0405 12.2931 H 1 GLU 0.1883
|
| 140 |
+
128 H 14.4369 -6.5451 10.7521 H 1 GLU 0.0801
|
| 141 |
+
129 H 12.3595 -7.0551 11.7913 H 1 GLU 0.0330
|
| 142 |
+
130 H 12.1354 -5.3114 12.2885 H 1 GLU 0.0330
|
| 143 |
+
131 H 14.5667 -6.5175 13.3034 H 1 GLU 0.0433
|
| 144 |
+
132 H 13.0556 -7.3484 13.8639 H 1 GLU 0.0433
|
| 145 |
+
133 H 11.8743 -4.0463 10.9702 H 1 ILE 0.1883
|
| 146 |
+
134 H 11.6655 -4.2136 7.9957 H 1 ILE 0.0803
|
| 147 |
+
135 H 9.1689 -3.6840 8.3828 H 1 ILE 0.0345
|
| 148 |
+
136 H 10.1184 -4.0529 11.1172 H 1 ILE 0.0267
|
| 149 |
+
137 H 8.6613 -5.0652 10.6832 H 1 ILE 0.0267
|
| 150 |
+
138 H 9.9803 -5.8328 7.5270 H 1 ILE 0.0235
|
| 151 |
+
139 H 10.2839 -6.3947 9.1893 H 1 ILE 0.0235
|
| 152 |
+
140 H 8.6175 -6.0798 8.6462 H 1 ILE 0.0235
|
| 153 |
+
141 H 8.9091 -2.0650 10.4436 H 1 ILE 0.0230
|
| 154 |
+
142 H 7.4886 -3.0519 10.0205 H 1 ILE 0.0230
|
| 155 |
+
143 H 8.0267 -2.9463 11.7147 H 1 ILE 0.0230
|
| 156 |
+
144 H 11.0145 -2.2851 6.8906 H 1 GLU 0.1883
|
| 157 |
+
145 H 10.6914 0.1476 8.5027 H 1 GLU 0.0801
|
| 158 |
+
146 H 12.9966 -0.0617 6.5471 H 1 GLU 0.0330
|
| 159 |
+
147 H 13.1547 -0.2006 8.3596 H 1 GLU 0.0330
|
| 160 |
+
148 H 12.1130 2.0822 8.4487 H 1 GLU 0.0433
|
| 161 |
+
149 H 12.4462 2.1751 6.6699 H 1 GLU 0.0433
|
| 162 |
+
150 H 9.2446 1.3708 7.6407 H 1 VAL 0.1883
|
| 163 |
+
151 H 9.0739 1.5324 4.6791 H 1 VAL 0.0802
|
| 164 |
+
152 H 6.7113 1.0565 6.5245 H 1 VAL 0.0343
|
| 165 |
+
153 H 6.1386 2.7028 4.8130 H 1 VAL 0.0234
|
| 166 |
+
154 H 6.7646 1.6233 3.5425 H 1 VAL 0.0234
|
| 167 |
+
155 H 5.3281 1.1518 4.4835 H 1 VAL 0.0234
|
| 168 |
+
156 H 7.8470 -0.5958 4.2440 H 1 VAL 0.0234
|
| 169 |
+
157 H 7.9378 -0.9857 5.9791 H 1 VAL 0.0234
|
| 170 |
+
158 H 6.3606 -0.9652 5.1525 H 1 VAL 0.0234
|
| 171 |
+
159 H 9.2356 3.6151 4.1210 H 1 ILE 0.1883
|
| 172 |
+
160 H 8.3811 5.6329 6.1288 H 1 ILE 0.0803
|
| 173 |
+
161 H 9.7873 7.0063 4.1252 H 1 ILE 0.0345
|
| 174 |
+
162 H 10.5006 4.8401 3.2223 H 1 ILE 0.0267
|
| 175 |
+
163 H 11.2842 4.4838 4.8320 H 1 ILE 0.0267
|
| 176 |
+
164 H 9.8606 7.4231 6.5381 H 1 ILE 0.0235
|
| 177 |
+
165 H 10.7536 5.9021 6.7834 H 1 ILE 0.0235
|
| 178 |
+
166 H 11.5044 7.2393 5.8784 H 1 ILE 0.0235
|
| 179 |
+
167 H 11.9945 6.7267 2.9381 H 1 ILE 0.0230
|
| 180 |
+
168 H 12.7588 6.3791 4.5084 H 1 ILE 0.0230
|
| 181 |
+
169 H 12.9115 5.2175 3.1673 H 1 ILE 0.0230
|
| 182 |
+
170 H 6.5896 6.7843 5.7420 H 1 ILE 0.1883
|
| 183 |
+
171 H 5.8025 7.0573 2.8889 H 1 ILE 0.0803
|
| 184 |
+
172 H 3.4258 6.8298 3.5209 H 1 ILE 0.0345
|
| 185 |
+
173 H 3.8168 7.6299 5.8916 H 1 ILE 0.0267
|
| 186 |
+
174 H 4.2824 5.9038 6.2480 H 1 ILE 0.0267
|
| 187 |
+
175 H 4.6812 4.8272 2.8295 H 1 ILE 0.0235
|
| 188 |
+
176 H 5.1700 4.5407 4.5177 H 1 ILE 0.0235
|
| 189 |
+
177 H 3.4568 4.4043 4.0514 H 1 ILE 0.0235
|
| 190 |
+
178 H 1.6259 6.8700 5.1816 H 1 ILE 0.0230
|
| 191 |
+
179 H 2.0808 5.1839 5.5297 H 1 ILE 0.0230
|
| 192 |
+
180 H 1.9631 6.3663 6.8560 H 1 ILE 0.0230
|
| 193 |
+
181 H 5.9376 9.0736 2.2861 H 1 VAL 0.1883
|
| 194 |
+
182 H 4.5591 11.0683 3.9099 H 1 VAL 0.0802
|
| 195 |
+
183 H 7.4797 11.3243 3.1631 H 1 VAL 0.0343
|
| 196 |
+
184 H 6.3333 13.3850 2.4845 H 1 VAL 0.0234
|
| 197 |
+
185 H 5.5711 13.5074 4.0892 H 1 VAL 0.0234
|
| 198 |
+
186 H 7.3357 13.6824 3.9260 H 1 VAL 0.0234
|
| 199 |
+
187 H 6.0200 11.6523 5.8009 H 1 VAL 0.0234
|
| 200 |
+
188 H 7.0615 10.2880 5.3264 H 1 VAL 0.0234
|
| 201 |
+
189 H 7.7625 11.9109 5.5405 H 1 VAL 0.0234
|
| 202 |
+
190 H 3.1590 11.8720 2.4918 H 1 TRP 0.1884
|
| 203 |
+
191 H 3.8956 12.0549 -0.3675 H 1 TRP 0.0815
|
| 204 |
+
192 H 1.2603 12.8065 0.8939 H 1 TRP 0.0397
|
| 205 |
+
193 H 1.7088 11.0942 0.4651 H 1 TRP 0.0397
|
| 206 |
+
194 H 2.7773 11.2235 -2.3628 H 1 TRP 0.0795
|
| 207 |
+
195 H 1.4176 12.1213 -4.3781 H 1 TRP 0.2216
|
| 208 |
+
196 H -0.6335 14.0072 0.2232 H 1 TRP 0.0540
|
| 209 |
+
197 H -0.8188 13.7965 -4.7724 H 1 TRP 0.0541
|
| 210 |
+
198 H -2.3652 15.2288 -1.0348 H 1 TRP 0.0510
|
| 211 |
+
199 H -2.4576 15.1292 -3.4961 H 1 TRP 0.0530
|
| 212 |
+
200 H 2.6730 14.0502 -1.4174 H 1 GLU 0.1883
|
| 213 |
+
201 H 3.0672 16.5195 0.1500 H 1 GLU 0.0801
|
| 214 |
+
202 H 4.4800 16.0823 -2.4777 H 1 GLU 0.0330
|
| 215 |
+
203 H 5.2629 16.0719 -0.8305 H 1 GLU 0.0330
|
| 216 |
+
204 H 4.7405 18.3523 -0.5187 H 1 GLU 0.0433
|
| 217 |
+
205 H 3.7889 18.3887 -2.0617 H 1 GLU 0.0433
|
| 218 |
+
206 H 1.4833 17.9676 -0.3723 H 1 LYS 0.1883
|
| 219 |
+
207 H -0.3972 17.1476 -2.4707 H 1 LYS 0.0800
|
| 220 |
+
208 H -1.3646 19.5310 -1.6261 H 1 LYS 0.0312
|
| 221 |
+
209 H -0.4030 18.9853 -0.1757 H 1 LYS 0.0312
|
| 222 |
+
210 H -2.6174 18.2643 0.1553 H 1 LYS 0.0269
|
| 223 |
+
211 H -1.6621 16.8181 -0.3692 H 1 LYS 0.0269
|
| 224 |
+
212 H -3.7030 16.6883 -1.5284 H 1 LYS 0.0317
|
| 225 |
+
213 H -2.5106 17.3471 -2.7106 H 1 LYS 0.0317
|
| 226 |
+
214 H -3.3410 19.5885 -2.3095 H 1 LYS 0.0813
|
| 227 |
+
215 H -4.5242 18.9398 -1.1100 H 1 LYS 0.0813
|
| 228 |
+
216 H -5.5280 19.3349 -3.2452 H 1 LYS 0.1994
|
| 229 |
+
217 H -4.4463 18.3077 -3.9879 H 1 LYS 0.1994
|
| 230 |
+
218 H -5.5383 17.7089 -2.8808 H 1 LYS 0.1994
|
| 231 |
+
219 H -1.0733 18.3406 -4.2308 H 1 LYS 0.1875
|
| 232 |
+
220 H 1.0729 20.0651 -5.3499 H 1 LYS 0.0726
|
| 233 |
+
221 H -1.4198 19.0127 -6.7080 H 1 LYS 0.0305
|
| 234 |
+
222 H 0.1557 18.0948 -6.5981 H 1 LYS 0.0305
|
| 235 |
+
223 H 1.2226 19.5503 -8.0256 H 1 LYS 0.0269
|
| 236 |
+
224 H -0.0266 20.8322 -7.8078 H 1 LYS 0.0269
|
| 237 |
+
225 H -1.2743 18.4866 -8.8399 H 1 LYS 0.0317
|
| 238 |
+
226 H 0.1677 18.8776 -9.8499 H 1 LYS 0.0317
|
| 239 |
+
227 H -1.8126 19.9675 -10.7270 H 1 LYS 0.0813
|
| 240 |
+
228 H -0.6580 21.1862 -10.0551 H 1 LYS 0.0813
|
| 241 |
+
229 H -2.9247 21.6598 -9.4523 H 1 LYS 0.1994
|
| 242 |
+
230 H -3.0829 20.1706 -8.7216 H 1 LYS 0.1994
|
| 243 |
+
231 H -2.0189 21.2936 -8.1024 H 1 LYS 0.1994
|
| 244 |
+
@<TRIPOS>BOND
|
| 245 |
+
1 1 2 1
|
| 246 |
+
2 2 3 1
|
| 247 |
+
3 2 5 1
|
| 248 |
+
4 3 4 2
|
| 249 |
+
5 3 9 am
|
| 250 |
+
6 5 6 1
|
| 251 |
+
7 6 7 ar
|
| 252 |
+
8 6 8 ar
|
| 253 |
+
9 9 10 1
|
| 254 |
+
10 10 11 1
|
| 255 |
+
11 10 13 1
|
| 256 |
+
12 11 12 2
|
| 257 |
+
13 11 17 am
|
| 258 |
+
14 13 14 1
|
| 259 |
+
15 14 15 2
|
| 260 |
+
16 14 16 am
|
| 261 |
+
17 17 18 1
|
| 262 |
+
18 18 19 1
|
| 263 |
+
19 18 21 1
|
| 264 |
+
20 19 20 2
|
| 265 |
+
21 19 26 am
|
| 266 |
+
22 21 22 1
|
| 267 |
+
23 22 23 1
|
| 268 |
+
24 23 24 ar
|
| 269 |
+
25 23 25 ar
|
| 270 |
+
26 26 27 1
|
| 271 |
+
27 27 28 1
|
| 272 |
+
28 27 30 1
|
| 273 |
+
29 28 29 2
|
| 274 |
+
30 28 34 am
|
| 275 |
+
31 30 31 1
|
| 276 |
+
32 30 32 1
|
| 277 |
+
33 31 33 1
|
| 278 |
+
34 34 35 1
|
| 279 |
+
35 35 36 1
|
| 280 |
+
36 35 38 1
|
| 281 |
+
37 36 37 2
|
| 282 |
+
38 36 43 am
|
| 283 |
+
39 38 39 1
|
| 284 |
+
40 39 40 1
|
| 285 |
+
41 40 41 ar
|
| 286 |
+
42 40 42 ar
|
| 287 |
+
43 43 44 1
|
| 288 |
+
44 44 45 1
|
| 289 |
+
45 44 47 1
|
| 290 |
+
46 45 46 2
|
| 291 |
+
47 45 50 am
|
| 292 |
+
48 47 48 1
|
| 293 |
+
49 47 49 1
|
| 294 |
+
50 50 51 1
|
| 295 |
+
51 51 52 1
|
| 296 |
+
52 51 54 1
|
| 297 |
+
53 52 53 2
|
| 298 |
+
54 52 58 am
|
| 299 |
+
55 54 55 1
|
| 300 |
+
56 54 56 1
|
| 301 |
+
57 55 57 1
|
| 302 |
+
58 58 59 1
|
| 303 |
+
59 59 60 1
|
| 304 |
+
60 59 62 1
|
| 305 |
+
61 60 61 2
|
| 306 |
+
62 60 66 am
|
| 307 |
+
63 62 63 1
|
| 308 |
+
64 62 64 1
|
| 309 |
+
65 63 65 1
|
| 310 |
+
66 66 67 1
|
| 311 |
+
67 67 68 1
|
| 312 |
+
68 67 70 1
|
| 313 |
+
69 68 69 2
|
| 314 |
+
70 68 73 am
|
| 315 |
+
71 70 71 1
|
| 316 |
+
72 70 72 1
|
| 317 |
+
73 73 74 1
|
| 318 |
+
74 74 75 1
|
| 319 |
+
75 74 77 1
|
| 320 |
+
76 75 76 2
|
| 321 |
+
77 75 87 am
|
| 322 |
+
78 77 78 1
|
| 323 |
+
79 78 79 2
|
| 324 |
+
80 78 80 1
|
| 325 |
+
81 79 81 1
|
| 326 |
+
82 80 82 ar
|
| 327 |
+
83 80 83 ar
|
| 328 |
+
84 81 82 1
|
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@<TRIPOS>SUBSTRUCTURE
|
| 478 |
+
1 ASP 1
|
| 479 |
+
|
2las/2las_ligand.sdf
ADDED
|
@@ -0,0 +1,477 @@
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|
| 1 |
+
2las_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
235236 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
13.8700 -0.2400 10.8560 N 0 3 0 0 0
|
| 6 |
+
15.2980 -0.0200 10.5120 C 0 0 0 0 0
|
| 7 |
+
16.0530 -1.3430 10.4570 C 0 0 0 0 0
|
| 8 |
+
16.6140 -1.7050 9.4220 O 0 0 0 0 0
|
| 9 |
+
15.9470 0.9110 11.5400 C 0 0 0 0 0
|
| 10 |
+
17.4260 1.1270 11.2830 C 0 0 0 0 0
|
| 11 |
+
17.7630 1.8590 10.3300 O 0 0 0 0 0
|
| 12 |
+
18.2480 0.5620 12.0360 O 0 0 0 0 0
|
| 13 |
+
16.0540 -2.0640 11.5740 N 0 0 0 0 0
|
| 14 |
+
16.7470 -3.3430 11.6580 C 0 0 0 0 0
|
| 15 |
+
15.9170 -4.4640 11.0380 C 0 0 0 0 0
|
| 16 |
+
16.3710 -5.1450 10.1170 O 0 0 0 0 0
|
| 17 |
+
17.0700 -3.6710 13.1200 C 0 0 0 0 0
|
| 18 |
+
17.9500 -4.9000 13.2640 C 0 0 0 0 0
|
| 19 |
+
17.4570 -6.0190 13.3970 O 0 0 0 0 0
|
| 20 |
+
19.2620 -4.6950 13.2420 N 0 0 0 0 0
|
| 21 |
+
14.6990 -4.6470 11.5400 N 0 0 0 0 0
|
| 22 |
+
13.8160 -5.6960 11.0380 C 0 0 0 0 0
|
| 23 |
+
13.0450 -5.2280 9.8030 C 0 0 0 0 0
|
| 24 |
+
13.3400 -5.6410 8.6820 O 0 0 0 0 0
|
| 25 |
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12.8330 -6.1340 12.1310 C 0 0 0 0 0
|
| 26 |
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13.4930 -6.4310 13.4700 C 0 0 0 0 0
|
| 27 |
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13.2650 -5.3290 14.4890 C 0 0 0 0 0
|
| 28 |
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13.9920 -4.3140 14.4420 O 0 0 0 0 0
|
| 29 |
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12.3570 -5.4800 15.3330 O 0 0 0 0 0
|
| 30 |
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12.0620 -4.3570 10.0170 N 0 0 0 0 0
|
| 31 |
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11.2440 -3.8330 8.9260 C 0 0 0 0 0
|
| 32 |
+
11.2790 -2.3080 8.9120 C 0 0 0 0 0
|
| 33 |
+
11.4330 -1.6780 9.9580 O 0 0 0 0 0
|
| 34 |
+
9.7770 -4.3150 9.0310 C 0 0 0 0 0
|
| 35 |
+
9.2530 -4.1760 10.4660 C 0 0 0 0 0
|
| 36 |
+
9.6560 -5.7590 8.5650 C 0 0 0 0 0
|
| 37 |
+
8.3560 -2.9750 10.6760 C 0 0 0 0 0
|
| 38 |
+
11.1400 -1.7150 7.7270 N 0 0 0 0 0
|
| 39 |
+
11.1650 -0.2610 7.6100 C 0 0 0 0 0
|
| 40 |
+
10.3750 0.2270 6.4030 C 0 0 0 0 0
|
| 41 |
+
10.6380 -0.1690 5.2660 O 0 0 0 0 0
|
| 42 |
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| 341 |
+
98105 1 0 0 0
|
| 342 |
+
100101 1 0 0 0
|
| 343 |
+
101102 1 0 0 0
|
| 344 |
+
102103 1 0 0 0
|
| 345 |
+
103104 1 0 0 0
|
| 346 |
+
105106 1 0 0 0
|
| 347 |
+
106107 1 0 0 0
|
| 348 |
+
106109 1 0 0 0
|
| 349 |
+
107108 1 0 0 0
|
| 350 |
+
107114 2 0 0 0
|
| 351 |
+
109110 1 0 0 0
|
| 352 |
+
110111 1 0 0 0
|
| 353 |
+
111112 1 0 0 0
|
| 354 |
+
112113 1 0 0 0
|
| 355 |
+
1115 1 0 0 0
|
| 356 |
+
1116 1 0 0 0
|
| 357 |
+
1117 1 0 0 0
|
| 358 |
+
2118 1 0 0 0
|
| 359 |
+
5119 1 0 0 0
|
| 360 |
+
5120 1 0 0 0
|
| 361 |
+
8121 1 0 0 0
|
| 362 |
+
9122 1 0 0 0
|
| 363 |
+
10123 1 0 0 0
|
| 364 |
+
13124 1 0 0 0
|
| 365 |
+
13125 1 0 0 0
|
| 366 |
+
16126 1 0 0 0
|
| 367 |
+
16127 1 0 0 0
|
| 368 |
+
17128 1 0 0 0
|
| 369 |
+
18129 1 0 0 0
|
| 370 |
+
21130 1 0 0 0
|
| 371 |
+
21131 1 0 0 0
|
| 372 |
+
22132 1 0 0 0
|
| 373 |
+
22133 1 0 0 0
|
| 374 |
+
24134 1 0 0 0
|
| 375 |
+
26135 1 0 0 0
|
| 376 |
+
27136 1 0 0 0
|
| 377 |
+
30137 1 0 0 0
|
| 378 |
+
31138 1 0 0 0
|
| 379 |
+
31139 1 0 0 0
|
| 380 |
+
32140 1 0 0 0
|
| 381 |
+
32141 1 0 0 0
|
| 382 |
+
32142 1 0 0 0
|
| 383 |
+
33143 1 0 0 0
|
| 384 |
+
33144 1 0 0 0
|
| 385 |
+
33145 1 0 0 0
|
| 386 |
+
34146 1 0 0 0
|
| 387 |
+
35147 1 0 0 0
|
| 388 |
+
38148 1 0 0 0
|
| 389 |
+
38149 1 0 0 0
|
| 390 |
+
39150 1 0 0 0
|
| 391 |
+
39151 1 0 0 0
|
| 392 |
+
42152 1 0 0 0
|
| 393 |
+
43153 1 0 0 0
|
| 394 |
+
44154 1 0 0 0
|
| 395 |
+
47155 1 0 0 0
|
| 396 |
+
48156 1 0 0 0
|
| 397 |
+
48157 1 0 0 0
|
| 398 |
+
48158 1 0 0 0
|
| 399 |
+
49159 1 0 0 0
|
| 400 |
+
49160 1 0 0 0
|
| 401 |
+
49161 1 0 0 0
|
| 402 |
+
50162 1 0 0 0
|
| 403 |
+
51163 1 0 0 0
|
| 404 |
+
54164 1 0 0 0
|
| 405 |
+
55165 1 0 0 0
|
| 406 |
+
55166 1 0 0 0
|
| 407 |
+
56167 1 0 0 0
|
| 408 |
+
56168 1 0 0 0
|
| 409 |
+
56169 1 0 0 0
|
| 410 |
+
57170 1 0 0 0
|
| 411 |
+
57171 1 0 0 0
|
| 412 |
+
57172 1 0 0 0
|
| 413 |
+
58173 1 0 0 0
|
| 414 |
+
59174 1 0 0 0
|
| 415 |
+
62175 1 0 0 0
|
| 416 |
+
63176 1 0 0 0
|
| 417 |
+
63177 1 0 0 0
|
| 418 |
+
64178 1 0 0 0
|
| 419 |
+
64179 1 0 0 0
|
| 420 |
+
64180 1 0 0 0
|
| 421 |
+
65181 1 0 0 0
|
| 422 |
+
65182 1 0 0 0
|
| 423 |
+
65183 1 0 0 0
|
| 424 |
+
66184 1 0 0 0
|
| 425 |
+
67185 1 0 0 0
|
| 426 |
+
70186 1 0 0 0
|
| 427 |
+
71187 1 0 0 0
|
| 428 |
+
71188 1 0 0 0
|
| 429 |
+
71189 1 0 0 0
|
| 430 |
+
72190 1 0 0 0
|
| 431 |
+
72191 1 0 0 0
|
| 432 |
+
72192 1 0 0 0
|
| 433 |
+
73193 1 0 0 0
|
| 434 |
+
74194 1 0 0 0
|
| 435 |
+
77195 1 0 0 0
|
| 436 |
+
77196 1 0 0 0
|
| 437 |
+
79197 1 0 0 0
|
| 438 |
+
83198 1 0 0 0
|
| 439 |
+
84199 1 0 0 0
|
| 440 |
+
85200 1 0 0 0
|
| 441 |
+
86201 1 0 0 0
|
| 442 |
+
87202 1 0 0 0
|
| 443 |
+
88203 1 0 0 0
|
| 444 |
+
91204 1 0 0 0
|
| 445 |
+
91205 1 0 0 0
|
| 446 |
+
92206 1 0 0 0
|
| 447 |
+
92207 1 0 0 0
|
| 448 |
+
94208 1 0 0 0
|
| 449 |
+
96209 1 0 0 0
|
| 450 |
+
97210 1 0 0 0
|
| 451 |
+
100211 1 0 0 0
|
| 452 |
+
100212 1 0 0 0
|
| 453 |
+
101213 1 0 0 0
|
| 454 |
+
101214 1 0 0 0
|
| 455 |
+
102215 1 0 0 0
|
| 456 |
+
102216 1 0 0 0
|
| 457 |
+
103217 1 0 0 0
|
| 458 |
+
103218 1 0 0 0
|
| 459 |
+
104219 1 0 0 0
|
| 460 |
+
104220 1 0 0 0
|
| 461 |
+
104221 1 0 0 0
|
| 462 |
+
105222 1 0 0 0
|
| 463 |
+
106223 1 0 0 0
|
| 464 |
+
108224 1 0 0 0
|
| 465 |
+
109225 1 0 0 0
|
| 466 |
+
109226 1 0 0 0
|
| 467 |
+
110227 1 0 0 0
|
| 468 |
+
110228 1 0 0 0
|
| 469 |
+
111229 1 0 0 0
|
| 470 |
+
111230 1 0 0 0
|
| 471 |
+
112231 1 0 0 0
|
| 472 |
+
112232 1 0 0 0
|
| 473 |
+
113233 1 0 0 0
|
| 474 |
+
113234 1 0 0 0
|
| 475 |
+
113235 1 0 0 0
|
| 476 |
+
M END
|
| 477 |
+
$$$$
|