Add batch 160
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1cet/1cet_ligand.mol2 +115 -0
- 1cet/1cet_ligand.sdf +105 -0
- 1cet/1cet_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1cet/1cet_protein_processed_fix.pdb +0 -0
- 1gsz/1gsz_ligand.mol2 +129 -0
- 1gsz/1gsz_ligand.sdf +119 -0
- 1gsz/1gsz_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1gsz/1gsz_protein_processed_fix.pdb +0 -0
- 1k2i/1k2i_ligand.mol2 +56 -0
- 1k2i/1k2i_ligand.sdf +46 -0
- 1k2i/1k2i_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1k2i/1k2i_protein_processed_fix.pdb +0 -0
- 1ke9/1ke9_ligand.mol2 +100 -0
- 1ke9/1ke9_ligand.sdf +86 -0
- 1ke9/1ke9_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ke9/1ke9_protein_processed_fix.pdb +0 -0
- 1pw6/1pw6_ligand.mol2 +159 -0
- 1pw6/1pw6_ligand.sdf +145 -0
- 1pw6/1pw6_protein_esmfold_aligned_tr_fix.pdb +1061 -0
- 1pw6/1pw6_protein_processed_fix.pdb +0 -0
- 1ru1/1ru1_ligand.mol2 +108 -0
- 1ru1/1ru1_ligand.sdf +106 -0
- 1ru1/1ru1_protein_esmfold_aligned_tr_fix.pdb +1148 -0
- 1ru1/1ru1_protein_processed_fix.pdb +0 -0
- 1ugp/1ugp_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ugp/1ugp_protein_processed_fix.pdb +0 -0
- 1usk/1usk_ligand.mol2 +59 -0
- 1usk/1usk_ligand.sdf +51 -0
- 1usk/1usk_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1usk/1usk_protein_processed_fix.pdb +0 -0
- 1uu7/1uu7_ligand.mol2 +141 -0
- 1uu7/1uu7_ligand.sdf +129 -0
- 1uu7/1uu7_protein_processed_fix.pdb +0 -0
- 1z6f/1z6f_ligand.mol2 +178 -0
- 1z6f/1z6f_ligand.sdf +170 -0
- 1z6f/1z6f_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1z6f/1z6f_protein_processed_fix.pdb +0 -0
- 2euf/2euf_ligand.mol2 +146 -0
- 2euf/2euf_ligand.sdf +136 -0
- 2euf/2euf_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2euf/2euf_protein_processed_fix.pdb +0 -0
- 2ggu/2ggu_ligand.mol2 +150 -0
- 2ggu/2ggu_ligand.sdf +140 -0
- 2ggu/2ggu_protein_esmfold_aligned_tr_fix.pdb +1161 -0
- 2ggu/2ggu_protein_processed_fix.pdb +0 -0
- 2hb1/2hb1_ligand.mol2 +50 -0
- 2hb1/2hb1_ligand.sdf +44 -0
- 2hb1/2hb1_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2hb1/2hb1_protein_processed_fix.pdb +0 -0
- 2i4j/2i4j_ligand.mol2 +154 -0
1cet/1cet_ligand.mol2
ADDED
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@@ -0,0 +1,115 @@
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
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| 4 |
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| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1cet_ligand
|
| 7 |
+
49 50 1 0 0
|
| 8 |
+
SMALL
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| 9 |
+
GAST_HUCK
|
| 10 |
+
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| 11 |
+
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| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 35.7010 11.6500 16.1060 N.ar 1 CLQ -0.3210
|
| 14 |
+
2 C1 35.1830 10.5030 16.5910 C.ar 1 CLQ -0.0108
|
| 15 |
+
3 C2 34.8220 10.3740 17.9260 C.ar 1 CLQ -0.0172
|
| 16 |
+
4 C3 35.0150 11.4690 18.8760 C.ar 1 CLQ 0.0724
|
| 17 |
+
5 C4 35.5920 12.7270 18.3580 C.ar 1 CLQ 0.0314
|
| 18 |
+
6 C5 35.8420 13.9310 19.1500 C.ar 1 CLQ -0.0464
|
| 19 |
+
7 C6 36.3770 15.0900 18.5720 C.ar 1 CLQ -0.0450
|
| 20 |
+
8 C7 36.6750 15.0930 17.1700 C.ar 1 CLQ 0.0430
|
| 21 |
+
9 C8 36.4550 13.9680 16.3590 C.ar 1 CLQ -0.0318
|
| 22 |
+
10 C9 35.9160 12.7830 16.9300 C.ar 1 CLQ 0.0317
|
| 23 |
+
11 N2 34.6720 11.3700 20.1980 N.pl3 1 CLQ -0.3056
|
| 24 |
+
12 C10 34.2140 10.1460 20.9380 C.3 1 CLQ 0.0378
|
| 25 |
+
13 C11 35.3120 9.0730 20.8840 C.3 1 CLQ -0.0250
|
| 26 |
+
14 C12 36.6190 9.3990 21.5830 C.3 1 CLQ -0.0104
|
| 27 |
+
15 C13 37.7060 8.4520 21.0990 C.3 1 CLQ -0.0318
|
| 28 |
+
16 N3 37.4150 7.0040 21.3790 N.4 1 CLQ 0.2348
|
| 29 |
+
17 C14 38.2660 6.0490 20.5130 C.3 1 CLQ -0.0348
|
| 30 |
+
18 C15 38.0790 4.5480 20.7070 C.3 1 CLQ -0.0245
|
| 31 |
+
19 C16 37.3140 6.6910 22.8460 C.3 1 CLQ -0.0348
|
| 32 |
+
20 C17 38.6200 6.5420 23.5540 C.3 1 CLQ -0.0245
|
| 33 |
+
21 C18 33.8020 10.5100 22.3570 C.3 1 CLQ -0.0416
|
| 34 |
+
22 CL 37.2970 16.5300 16.4670 Cl 1 CLQ -0.0673
|
| 35 |
+
23 H1 35.0450 9.6610 15.9224 H 1 CLQ 0.0803
|
| 36 |
+
24 H2 34.3882 9.4424 18.2709 H 1 CLQ 0.0543
|
| 37 |
+
25 H3 35.6080 13.9266 20.2084 H 1 CLQ 0.0658
|
| 38 |
+
26 H4 36.5627 15.9708 19.1759 H 1 CLQ 0.0614
|
| 39 |
+
27 H5 36.6950 14.0030 15.3025 H 1 CLQ 0.0618
|
| 40 |
+
28 H6 34.7356 12.2373 20.7500 H 1 CLQ 0.1854
|
| 41 |
+
29 H7 33.3268 9.7442 20.4266 H 1 CLQ 0.0558
|
| 42 |
+
30 H8 35.5393 8.8817 19.8249 H 1 CLQ 0.0290
|
| 43 |
+
31 H9 34.9076 8.1589 21.3432 H 1 CLQ 0.0290
|
| 44 |
+
32 H10 36.4914 9.2851 22.6696 H 1 CLQ 0.0318
|
| 45 |
+
33 H11 36.9080 10.4354 21.3543 H 1 CLQ 0.0318
|
| 46 |
+
34 H12 38.6481 8.7199 21.5996 H 1 CLQ 0.0814
|
| 47 |
+
35 H13 37.8191 8.5796 20.0123 H 1 CLQ 0.0814
|
| 48 |
+
36 H14 36.4761 6.8640 21.0400 H 1 CLQ 0.2033
|
| 49 |
+
37 H15 39.3227 6.2760 20.7176 H 1 CLQ 0.0812
|
| 50 |
+
38 H16 38.0400 6.2733 19.4601 H 1 CLQ 0.0812
|
| 51 |
+
39 H17 38.7488 4.0039 20.0249 H 1 CLQ 0.0281
|
| 52 |
+
40 H18 37.0353 4.2773 20.4892 H 1 CLQ 0.0281
|
| 53 |
+
41 H19 38.3180 4.2800 21.7467 H 1 CLQ 0.0281
|
| 54 |
+
42 H20 36.7577 5.7484 22.9557 H 1 CLQ 0.0812
|
| 55 |
+
43 H21 36.7550 7.5052 23.3303 H 1 CLQ 0.0812
|
| 56 |
+
44 H22 38.4381 6.3155 24.6149 H 1 CLQ 0.0281
|
| 57 |
+
45 H23 39.1907 7.4788 23.4717 H 1 CLQ 0.0281
|
| 58 |
+
46 H24 39.1934 5.7220 23.0971 H 1 CLQ 0.0281
|
| 59 |
+
47 H25 33.4694 9.6046 22.8859 H 1 CLQ 0.0252
|
| 60 |
+
48 H26 32.9787 11.2388 22.3243 H 1 CLQ 0.0252
|
| 61 |
+
49 H27 34.6600 10.9496 22.8866 H 1 CLQ 0.0252
|
| 62 |
+
@<TRIPOS>BOND
|
| 63 |
+
1 1 10 ar
|
| 64 |
+
2 1 2 ar
|
| 65 |
+
3 2 3 ar
|
| 66 |
+
4 3 4 ar
|
| 67 |
+
5 4 11 1
|
| 68 |
+
6 4 5 ar
|
| 69 |
+
7 5 10 ar
|
| 70 |
+
8 5 6 ar
|
| 71 |
+
9 6 7 ar
|
| 72 |
+
10 7 8 ar
|
| 73 |
+
11 8 9 ar
|
| 74 |
+
12 9 10 ar
|
| 75 |
+
13 11 12 1
|
| 76 |
+
14 12 21 1
|
| 77 |
+
15 12 13 1
|
| 78 |
+
16 13 14 1
|
| 79 |
+
17 14 15 1
|
| 80 |
+
18 15 16 1
|
| 81 |
+
19 16 19 1
|
| 82 |
+
20 16 17 1
|
| 83 |
+
21 17 18 1
|
| 84 |
+
22 19 20 1
|
| 85 |
+
23 8 22 1
|
| 86 |
+
24 2 23 1
|
| 87 |
+
25 3 24 1
|
| 88 |
+
26 6 25 1
|
| 89 |
+
27 7 26 1
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| 90 |
+
28 9 27 1
|
| 91 |
+
29 11 28 1
|
| 92 |
+
30 12 29 1
|
| 93 |
+
31 13 30 1
|
| 94 |
+
32 13 31 1
|
| 95 |
+
33 14 32 1
|
| 96 |
+
34 14 33 1
|
| 97 |
+
35 15 34 1
|
| 98 |
+
36 15 35 1
|
| 99 |
+
37 16 36 1
|
| 100 |
+
38 17 37 1
|
| 101 |
+
39 17 38 1
|
| 102 |
+
40 18 39 1
|
| 103 |
+
41 18 40 1
|
| 104 |
+
42 18 41 1
|
| 105 |
+
43 19 42 1
|
| 106 |
+
44 19 43 1
|
| 107 |
+
45 20 44 1
|
| 108 |
+
46 20 45 1
|
| 109 |
+
47 20 46 1
|
| 110 |
+
48 21 47 1
|
| 111 |
+
49 21 48 1
|
| 112 |
+
50 21 49 1
|
| 113 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 114 |
+
1 CLQ 1
|
| 115 |
+
|
1cet/1cet_ligand.sdf
ADDED
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@@ -0,0 +1,105 @@
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| 1 |
+
1cet_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
49 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
35.7010 11.6500 16.1060 N 0 0 0 0 0
|
| 6 |
+
35.1830 10.5030 16.5910 C 0 0 0 0 0
|
| 7 |
+
34.8220 10.3740 17.9260 C 0 0 0 0 0
|
| 8 |
+
35.0150 11.4690 18.8760 C 0 0 0 0 0
|
| 9 |
+
35.5920 12.7270 18.3580 C 0 0 0 0 0
|
| 10 |
+
35.8420 13.9310 19.1500 C 0 0 0 0 0
|
| 11 |
+
36.3770 15.0900 18.5720 C 0 0 0 0 0
|
| 12 |
+
36.6750 15.0930 17.1700 C 0 0 0 0 0
|
| 13 |
+
36.4550 13.9680 16.3590 C 0 0 0 0 0
|
| 14 |
+
35.9160 12.7830 16.9300 C 0 0 0 0 0
|
| 15 |
+
34.6720 11.3700 20.1980 N 0 0 0 0 0
|
| 16 |
+
34.2140 10.1460 20.9380 C 0 0 0 0 0
|
| 17 |
+
35.3120 9.0730 20.8840 C 0 0 0 0 0
|
| 18 |
+
36.6190 9.3990 21.5830 C 0 0 0 0 0
|
| 19 |
+
37.7060 8.4520 21.0990 C 0 0 0 0 0
|
| 20 |
+
37.4150 7.0040 21.3790 N 0 3 0 0 0
|
| 21 |
+
38.2660 6.0490 20.5130 C 0 0 0 0 0
|
| 22 |
+
38.0790 4.5480 20.7070 C 0 0 0 0 0
|
| 23 |
+
37.3140 6.6910 22.8460 C 0 0 0 0 0
|
| 24 |
+
38.6200 6.5420 23.5540 C 0 0 0 0 0
|
| 25 |
+
33.8020 10.5100 22.3570 C 0 0 0 0 0
|
| 26 |
+
37.2970 16.5300 16.4670 Cl 0 0 0 0 0
|
| 27 |
+
35.0442 9.6564 15.9187 H 0 0 0 0 0
|
| 28 |
+
34.3858 9.4372 18.2728 H 0 0 0 0 0
|
| 29 |
+
35.6067 13.9266 20.2143 H 0 0 0 0 0
|
| 30 |
+
36.5637 15.9757 19.1793 H 0 0 0 0 0
|
| 31 |
+
36.6964 14.0032 15.2966 H 0 0 0 0 0
|
| 32 |
+
34.7350 12.2289 20.7446 H 0 0 0 0 0
|
| 33 |
+
33.3291 9.7258 20.4600 H 0 0 0 0 0
|
| 34 |
+
35.5585 8.9486 19.8295 H 0 0 0 0 0
|
| 35 |
+
34.9059 8.2019 21.3981 H 0 0 0 0 0
|
| 36 |
+
36.4923 9.2851 22.6596 H 0 0 0 0 0
|
| 37 |
+
36.9053 10.4258 21.3554 H 0 0 0 0 0
|
| 38 |
+
38.6223 8.7089 21.6305 H 0 0 0 0 0
|
| 39 |
+
37.7798 8.5663 20.0175 H 0 0 0 0 0
|
| 40 |
+
36.4659 6.8123 21.0583 H 0 0 0 0 0
|
| 41 |
+
39.3003 6.2499 20.7922 H 0 0 0 0 0
|
| 42 |
+
37.9659 6.2471 19.4840 H 0 0 0 0 0
|
| 43 |
+
38.3161 4.2838 21.7376 H 0 0 0 0 0
|
| 44 |
+
37.0445 4.2811 20.4910 H 0 0 0 0 0
|
| 45 |
+
38.7432 4.0100 20.0306 H 0 0 0 0 0
|
| 46 |
+
36.8020 5.7322 22.9275 H 0 0 0 0 0
|
| 47 |
+
36.7993 7.5317 23.3112 H 0 0 0 0 0
|
| 48 |
+
39.1871 5.7292 23.1003 H 0 0 0 0 0
|
| 49 |
+
39.1845 7.4708 23.4717 H 0 0 0 0 0
|
| 50 |
+
38.4385 6.3176 24.6051 H 0 0 0 0 0
|
| 51 |
+
34.6530 10.9455 22.8807 H 0 0 0 0 0
|
| 52 |
+
32.9862 11.2322 22.3232 H 0 0 0 0 0
|
| 53 |
+
33.4727 9.6121 22.8800 H 0 0 0 0 0
|
| 54 |
+
1 10 4 0 0 0
|
| 55 |
+
1 2 4 0 0 0
|
| 56 |
+
2 3 4 0 0 0
|
| 57 |
+
3 4 4 0 0 0
|
| 58 |
+
4 11 1 0 0 0
|
| 59 |
+
4 5 4 0 0 0
|
| 60 |
+
5 10 4 0 0 0
|
| 61 |
+
5 6 4 0 0 0
|
| 62 |
+
6 7 4 0 0 0
|
| 63 |
+
7 8 4 0 0 0
|
| 64 |
+
8 9 4 0 0 0
|
| 65 |
+
9 10 4 0 0 0
|
| 66 |
+
11 12 1 0 0 0
|
| 67 |
+
12 21 1 0 0 0
|
| 68 |
+
12 13 1 0 0 0
|
| 69 |
+
13 14 1 0 0 0
|
| 70 |
+
14 15 1 0 0 0
|
| 71 |
+
15 16 1 0 0 0
|
| 72 |
+
16 19 1 0 0 0
|
| 73 |
+
16 17 1 0 0 0
|
| 74 |
+
17 18 1 0 0 0
|
| 75 |
+
19 20 1 0 0 0
|
| 76 |
+
8 22 1 0 0 0
|
| 77 |
+
2 23 1 0 0 0
|
| 78 |
+
3 24 1 0 0 0
|
| 79 |
+
6 25 1 0 0 0
|
| 80 |
+
7 26 1 0 0 0
|
| 81 |
+
9 27 1 0 0 0
|
| 82 |
+
11 28 1 0 0 0
|
| 83 |
+
12 29 1 0 0 0
|
| 84 |
+
13 30 1 0 0 0
|
| 85 |
+
13 31 1 0 0 0
|
| 86 |
+
14 32 1 0 0 0
|
| 87 |
+
14 33 1 0 0 0
|
| 88 |
+
15 34 1 0 0 0
|
| 89 |
+
15 35 1 0 0 0
|
| 90 |
+
16 36 1 0 0 0
|
| 91 |
+
17 37 1 0 0 0
|
| 92 |
+
17 38 1 0 0 0
|
| 93 |
+
18 39 1 0 0 0
|
| 94 |
+
18 40 1 0 0 0
|
| 95 |
+
18 41 1 0 0 0
|
| 96 |
+
19 42 1 0 0 0
|
| 97 |
+
19 43 1 0 0 0
|
| 98 |
+
20 44 1 0 0 0
|
| 99 |
+
20 45 1 0 0 0
|
| 100 |
+
20 46 1 0 0 0
|
| 101 |
+
21 47 1 0 0 0
|
| 102 |
+
21 48 1 0 0 0
|
| 103 |
+
21 49 1 0 0 0
|
| 104 |
+
M END
|
| 105 |
+
$$$$
|
1cet/1cet_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1cet/1cet_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gsz/1gsz_ligand.mol2
ADDED
|
@@ -0,0 +1,129 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1gsz_ligand
|
| 7 |
+
56 57 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C8 68.8470 72.7280 71.6980 C.ar 1 R71 0.0340
|
| 14 |
+
2 C7 68.2980 71.3300 71.3830 C.2 1 R71 0.1536
|
| 15 |
+
3 O21 68.8730 70.3020 72.0110 O.2 1 R71 -0.3741
|
| 16 |
+
4 C1 67.1500 71.0160 70.4170 C.ar 1 R71 0.0569
|
| 17 |
+
5 C6 66.2770 69.8740 70.5730 C.ar 1 R71 0.1440
|
| 18 |
+
6 F22 66.4160 69.0130 71.5790 F 1 R71 -0.1800
|
| 19 |
+
7 C5 65.2380 69.6410 69.6400 C.ar 1 R71 0.0067
|
| 20 |
+
8 C4 65.0400 70.5240 68.5470 C.ar 1 R71 0.0952
|
| 21 |
+
9 O14 64.0150 70.2850 67.6440 O.3 1 R71 -0.3153
|
| 22 |
+
10 C15 64.3350 69.4070 66.5670 C.3 1 R71 0.0717
|
| 23 |
+
11 C16 63.1820 69.4280 65.5630 C.3 1 R71 -0.0248
|
| 24 |
+
12 C17 63.2180 70.7640 64.8040 C.3 1 R71 -0.0504
|
| 25 |
+
13 C18 63.9320 70.5690 63.4590 C.3 1 R71 -0.0482
|
| 26 |
+
14 C19 62.9600 69.9330 62.4620 C.3 1 R71 -0.0125
|
| 27 |
+
15 C20 62.1340 71.0350 61.7900 C.3 1 R71 -0.0305
|
| 28 |
+
16 N24 62.6720 71.3680 60.4710 N.4 1 R71 0.2462
|
| 29 |
+
17 C27 62.9220 72.8100 60.3860 C.3 1 R71 -0.0415
|
| 30 |
+
18 C25 61.7140 70.9600 59.4190 C.3 1 R71 -0.0043
|
| 31 |
+
19 C26 61.8200 69.5030 59.0230 C.2 1 R71 -0.0447
|
| 32 |
+
20 C29 62.9840 68.9610 58.6510 C.2 1 R71 -0.1125
|
| 33 |
+
21 C3 65.8920 71.6460 68.3920 C.ar 1 R71 -0.0305
|
| 34 |
+
22 C2 66.9320 71.8870 69.3160 C.ar 1 R71 -0.0532
|
| 35 |
+
23 C13 70.2580 72.9100 71.6960 C.ar 1 R71 -0.0411
|
| 36 |
+
24 C12 70.8300 74.1720 71.9960 C.ar 1 R71 -0.0467
|
| 37 |
+
25 C11 70.0010 75.2760 72.3040 C.ar 1 R71 0.0174
|
| 38 |
+
26 BR23 70.7820 76.9130 72.7140 Br 1 R71 -0.0460
|
| 39 |
+
27 C10 68.5790 75.1180 72.3090 C.ar 1 R71 -0.0467
|
| 40 |
+
28 C9 68.0040 73.8470 72.0070 C.ar 1 R71 -0.0411
|
| 41 |
+
29 H1 64.5888 68.7815 69.7615 H 1 R71 0.0541
|
| 42 |
+
30 H2 64.4743 68.3854 66.9503 H 1 R71 0.0616
|
| 43 |
+
31 H3 65.2601 69.7439 66.0763 H 1 R71 0.0616
|
| 44 |
+
32 H4 62.2246 69.3301 66.0958 H 1 R71 0.0291
|
| 45 |
+
33 H5 63.2934 68.5952 64.8530 H 1 R71 0.0291
|
| 46 |
+
34 H6 63.7603 71.5111 65.4021 H 1 R71 0.0266
|
| 47 |
+
35 H7 62.1900 71.1126 64.6262 H 1 R71 0.0266
|
| 48 |
+
36 H8 64.8020 69.9101 63.5962 H 1 R71 0.0267
|
| 49 |
+
37 H9 64.2672 71.5439 63.0754 H 1 R71 0.0267
|
| 50 |
+
38 H10 62.2886 69.2419 62.9926 H 1 R71 0.0317
|
| 51 |
+
39 H11 63.5261 69.3800 61.6980 H 1 R71 0.0317
|
| 52 |
+
40 H12 62.1530 71.9344 62.4229 H 1 R71 0.0814
|
| 53 |
+
41 H13 61.0964 70.6878 61.6772 H 1 R71 0.0814
|
| 54 |
+
42 H14 63.5403 70.8744 60.3350 H 1 R71 0.2047
|
| 55 |
+
43 H15 63.3262 73.0541 59.3925 H 1 R71 0.0778
|
| 56 |
+
44 H16 63.6478 73.1025 61.1591 H 1 R71 0.0778
|
| 57 |
+
45 H17 61.9797 73.3554 60.5425 H 1 R71 0.0778
|
| 58 |
+
46 H18 61.8976 71.5756 58.5261 H 1 R71 0.0997
|
| 59 |
+
47 H19 60.6946 71.1449 59.7886 H 1 R71 0.0997
|
| 60 |
+
48 H20 60.9263 68.8811 59.0416 H 1 R71 0.0725
|
| 61 |
+
49 H21 63.0303 67.9096 58.3713 H 1 R71 0.0292
|
| 62 |
+
50 H22 63.8859 69.5709 58.6277 H 1 R71 0.0292
|
| 63 |
+
51 H23 65.7442 72.3234 67.5587 H 1 R71 0.0525
|
| 64 |
+
52 H24 67.5742 72.7501 69.1833 H 1 R71 0.0634
|
| 65 |
+
53 H25 70.9047 72.0721 71.4618 H 1 R71 0.0675
|
| 66 |
+
54 H26 71.9074 74.2915 71.9893 H 1 R71 0.0655
|
| 67 |
+
55 H27 67.9396 75.9619 72.5417 H 1 R71 0.0655
|
| 68 |
+
56 H28 66.9267 73.7268 72.0111 H 1 R71 0.0675
|
| 69 |
+
@<TRIPOS>BOND
|
| 70 |
+
1 1 2 1
|
| 71 |
+
2 1 23 ar
|
| 72 |
+
3 1 28 ar
|
| 73 |
+
4 2 3 2
|
| 74 |
+
5 2 4 1
|
| 75 |
+
6 4 5 ar
|
| 76 |
+
7 4 22 ar
|
| 77 |
+
8 5 6 1
|
| 78 |
+
9 5 7 ar
|
| 79 |
+
10 7 8 ar
|
| 80 |
+
11 8 9 1
|
| 81 |
+
12 8 21 ar
|
| 82 |
+
13 9 10 1
|
| 83 |
+
14 10 11 1
|
| 84 |
+
15 11 12 1
|
| 85 |
+
16 12 13 1
|
| 86 |
+
17 13 14 1
|
| 87 |
+
18 14 15 1
|
| 88 |
+
19 15 16 1
|
| 89 |
+
20 16 17 1
|
| 90 |
+
21 16 18 1
|
| 91 |
+
22 18 19 1
|
| 92 |
+
23 19 20 2
|
| 93 |
+
24 21 22 ar
|
| 94 |
+
25 23 24 ar
|
| 95 |
+
26 24 25 ar
|
| 96 |
+
27 25 26 1
|
| 97 |
+
28 25 27 ar
|
| 98 |
+
29 27 28 ar
|
| 99 |
+
30 7 29 1
|
| 100 |
+
31 10 30 1
|
| 101 |
+
32 10 31 1
|
| 102 |
+
33 11 32 1
|
| 103 |
+
34 11 33 1
|
| 104 |
+
35 12 34 1
|
| 105 |
+
36 12 35 1
|
| 106 |
+
37 13 36 1
|
| 107 |
+
38 13 37 1
|
| 108 |
+
39 14 38 1
|
| 109 |
+
40 14 39 1
|
| 110 |
+
41 15 40 1
|
| 111 |
+
42 15 41 1
|
| 112 |
+
43 16 42 1
|
| 113 |
+
44 17 43 1
|
| 114 |
+
45 17 44 1
|
| 115 |
+
46 17 45 1
|
| 116 |
+
47 18 46 1
|
| 117 |
+
48 18 47 1
|
| 118 |
+
49 19 48 1
|
| 119 |
+
50 20 49 1
|
| 120 |
+
51 20 50 1
|
| 121 |
+
52 21 51 1
|
| 122 |
+
53 22 52 1
|
| 123 |
+
54 23 53 1
|
| 124 |
+
55 24 54 1
|
| 125 |
+
56 27 55 1
|
| 126 |
+
57 28 56 1
|
| 127 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 128 |
+
1 R71 1
|
| 129 |
+
|
1gsz/1gsz_ligand.sdf
ADDED
|
@@ -0,0 +1,119 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1gsz_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
56 57 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
68.8470 72.7280 71.6980 C 0 0 0 0 0
|
| 6 |
+
68.2980 71.3300 71.3830 C 0 0 0 0 0
|
| 7 |
+
68.8730 70.3020 72.0110 O 0 0 0 0 0
|
| 8 |
+
67.1500 71.0160 70.4170 C 0 0 0 0 0
|
| 9 |
+
66.2770 69.8740 70.5730 C 0 0 0 0 0
|
| 10 |
+
66.4160 69.0130 71.5790 F 0 0 0 0 0
|
| 11 |
+
65.2380 69.6410 69.6400 C 0 0 0 0 0
|
| 12 |
+
65.0400 70.5240 68.5470 C 0 0 0 0 0
|
| 13 |
+
64.0150 70.2850 67.6440 O 0 0 0 0 0
|
| 14 |
+
64.3350 69.4070 66.5670 C 0 0 0 0 0
|
| 15 |
+
63.1820 69.4280 65.5630 C 0 0 0 0 0
|
| 16 |
+
63.2180 70.7640 64.8040 C 0 0 0 0 0
|
| 17 |
+
63.9320 70.5690 63.4590 C 0 0 0 0 0
|
| 18 |
+
62.9600 69.9330 62.4620 C 0 0 0 0 0
|
| 19 |
+
62.1340 71.0350 61.7900 C 0 0 0 0 0
|
| 20 |
+
62.6720 71.3680 60.4710 N 0 3 0 0 0
|
| 21 |
+
62.9220 72.8100 60.3860 C 0 0 0 0 0
|
| 22 |
+
61.7140 70.9600 59.4190 C 0 0 0 0 0
|
| 23 |
+
61.8200 69.5030 59.0230 C 0 0 0 0 0
|
| 24 |
+
62.9840 68.9610 58.6510 C 0 0 0 0 0
|
| 25 |
+
65.8920 71.6460 68.3920 C 0 0 0 0 0
|
| 26 |
+
66.9320 71.8870 69.3160 C 0 0 0 0 0
|
| 27 |
+
70.2580 72.9100 71.6960 C 0 0 0 0 0
|
| 28 |
+
70.8300 74.1720 71.9960 C 0 0 0 0 0
|
| 29 |
+
70.0010 75.2760 72.3040 C 0 0 0 0 0
|
| 30 |
+
70.7820 76.9130 72.7140 Br 0 0 0 0 0
|
| 31 |
+
68.5790 75.1180 72.3090 C 0 0 0 0 0
|
| 32 |
+
68.0040 73.8470 72.0070 C 0 0 0 0 0
|
| 33 |
+
64.5852 68.7767 69.7622 H 0 0 0 0 0
|
| 34 |
+
64.4812 68.3947 66.9438 H 0 0 0 0 0
|
| 35 |
+
65.2554 69.7332 66.0827 H 0 0 0 0 0
|
| 36 |
+
62.2317 69.3238 66.0866 H 0 0 0 0 0
|
| 37 |
+
63.2848 68.5997 64.8620 H 0 0 0 0 0
|
| 38 |
+
63.7553 71.5044 65.3967 H 0 0 0 0 0
|
| 39 |
+
62.1993 71.1096 64.6280 H 0 0 0 0 0
|
| 40 |
+
64.7960 69.9183 63.5940 H 0 0 0 0 0
|
| 41 |
+
64.2671 71.5341 63.0790 H 0 0 0 0 0
|
| 42 |
+
62.2955 69.2463 62.9864 H 0 0 0 0 0
|
| 43 |
+
63.5199 69.3830 61.7056 H 0 0 0 0 0
|
| 44 |
+
62.1687 71.9269 62.4156 H 0 0 0 0 0
|
| 45 |
+
61.1109 70.6789 61.6691 H 0 0 0 0 0
|
| 46 |
+
63.5504 70.8683 60.3327 H 0 0 0 0 0
|
| 47 |
+
61.9875 73.3492 60.5413 H 0 0 0 0 0
|
| 48 |
+
63.6412 73.0986 61.1525 H 0 0 0 0 0
|
| 49 |
+
63.3225 73.0506 59.4012 H 0 0 0 0 0
|
| 50 |
+
61.9351 71.5535 58.5319 H 0 0 0 0 0
|
| 51 |
+
60.7110 71.1153 59.8166 H 0 0 0 0 0
|
| 52 |
+
60.9254 68.8805 59.0416 H 0 0 0 0 0
|
| 53 |
+
63.8867 69.5715 58.6277 H 0 0 0 0 0
|
| 54 |
+
63.0304 67.9086 58.3710 H 0 0 0 0 0
|
| 55 |
+
65.7434 72.3272 67.5541 H 0 0 0 0 0
|
| 56 |
+
67.5778 72.7549 69.1825 H 0 0 0 0 0
|
| 57 |
+
70.9083 72.0675 71.4606 H 0 0 0 0 0
|
| 58 |
+
71.9133 74.2921 71.9893 H 0 0 0 0 0
|
| 59 |
+
67.9361 75.9665 72.5430 H 0 0 0 0 0
|
| 60 |
+
66.9207 73.7261 72.0112 H 0 0 0 0 0
|
| 61 |
+
1 2 1 0 0 0
|
| 62 |
+
1 23 4 0 0 0
|
| 63 |
+
1 28 4 0 0 0
|
| 64 |
+
2 3 2 0 0 0
|
| 65 |
+
2 4 1 0 0 0
|
| 66 |
+
4 5 4 0 0 0
|
| 67 |
+
4 22 4 0 0 0
|
| 68 |
+
5 6 1 0 0 0
|
| 69 |
+
5 7 4 0 0 0
|
| 70 |
+
7 8 4 0 0 0
|
| 71 |
+
8 9 1 0 0 0
|
| 72 |
+
8 21 4 0 0 0
|
| 73 |
+
9 10 1 0 0 0
|
| 74 |
+
10 11 1 0 0 0
|
| 75 |
+
11 12 1 0 0 0
|
| 76 |
+
12 13 1 0 0 0
|
| 77 |
+
13 14 1 0 0 0
|
| 78 |
+
14 15 1 0 0 0
|
| 79 |
+
15 16 1 0 0 0
|
| 80 |
+
16 17 1 0 0 0
|
| 81 |
+
16 18 1 0 0 0
|
| 82 |
+
18 19 1 0 0 0
|
| 83 |
+
19 20 2 0 0 0
|
| 84 |
+
21 22 4 0 0 0
|
| 85 |
+
23 24 4 0 0 0
|
| 86 |
+
24 25 4 0 0 0
|
| 87 |
+
25 26 1 0 0 0
|
| 88 |
+
25 27 4 0 0 0
|
| 89 |
+
27 28 4 0 0 0
|
| 90 |
+
7 29 1 0 0 0
|
| 91 |
+
10 30 1 0 0 0
|
| 92 |
+
10 31 1 0 0 0
|
| 93 |
+
11 32 1 0 0 0
|
| 94 |
+
11 33 1 0 0 0
|
| 95 |
+
12 34 1 0 0 0
|
| 96 |
+
12 35 1 0 0 0
|
| 97 |
+
13 36 1 0 0 0
|
| 98 |
+
13 37 1 0 0 0
|
| 99 |
+
14 38 1 0 0 0
|
| 100 |
+
14 39 1 0 0 0
|
| 101 |
+
15 40 1 0 0 0
|
| 102 |
+
15 41 1 0 0 0
|
| 103 |
+
16 42 1 0 0 0
|
| 104 |
+
17 43 1 0 0 0
|
| 105 |
+
17 44 1 0 0 0
|
| 106 |
+
17 45 1 0 0 0
|
| 107 |
+
18 46 1 0 0 0
|
| 108 |
+
18 47 1 0 0 0
|
| 109 |
+
19 48 1 0 0 0
|
| 110 |
+
20 49 1 0 0 0
|
| 111 |
+
20 50 1 0 0 0
|
| 112 |
+
21 51 1 0 0 0
|
| 113 |
+
22 52 1 0 0 0
|
| 114 |
+
23 53 1 0 0 0
|
| 115 |
+
24 54 1 0 0 0
|
| 116 |
+
27 55 1 0 0 0
|
| 117 |
+
28 56 1 0 0 0
|
| 118 |
+
M END
|
| 119 |
+
$$$$
|
1gsz/1gsz_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gsz/1gsz_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1k2i/1k2i_ligand.mol2
ADDED
|
@@ -0,0 +1,56 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1k2i_ligand
|
| 7 |
+
20 20 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CA2 27.6610 1.8660 38.5860 C.2 1 SN1 -0.0223
|
| 14 |
+
2 CB2 26.9660 2.7040 39.3520 C.2 1 SN1 -0.0510
|
| 15 |
+
3 CG 27.0890 2.9510 40.7920 C.ar 1 SN1 0.0091
|
| 16 |
+
4 CD1 26.6240 4.1620 41.3260 C.ar 1 SN1 0.0983
|
| 17 |
+
5 CE1 26.7160 4.3990 42.6790 C.ar 1 SN1 0.0026
|
| 18 |
+
6 CD2 27.6540 2.0020 41.6360 C.ar 1 SN1 -0.0623
|
| 19 |
+
7 CE2 27.7440 2.2420 43.0020 C.ar 1 SN1 -0.0366
|
| 20 |
+
8 CZ 27.2690 3.4470 43.5130 C.ar 1 SN1 0.0865
|
| 21 |
+
9 OH1 27.3370 3.7200 44.8580 O.3 1 SN1 -0.3312
|
| 22 |
+
10 OH2 26.0660 5.1130 40.5050 O.3 1 SN1 -0.3286
|
| 23 |
+
11 C2 27.3410 1.7760 37.1560 C.2 1 SN1 0.1016
|
| 24 |
+
12 O2 26.9590 0.7370 36.6120 O.2 1 SN1 -0.3782
|
| 25 |
+
13 H1 28.4553 1.2561 39.0138 H 1 SN1 0.0527
|
| 26 |
+
14 H2 26.2015 3.2856 38.8389 H 1 SN1 0.0729
|
| 27 |
+
15 H3 26.3539 5.3342 43.0904 H 1 SN1 0.0479
|
| 28 |
+
16 H4 28.0264 1.0699 41.2266 H 1 SN1 0.0609
|
| 29 |
+
17 H5 28.1788 1.4999 43.6618 H 1 SN1 0.0481
|
| 30 |
+
18 H6 28.2446 3.7025 45.1380 H 1 SN1 0.2508
|
| 31 |
+
19 H7 26.5678 5.9173 40.5672 H 1 SN1 0.2520
|
| 32 |
+
20 H8 27.4462 2.6713 36.5450 H 1 SN1 0.1268
|
| 33 |
+
@<TRIPOS>BOND
|
| 34 |
+
1 1 2 2
|
| 35 |
+
2 1 11 1
|
| 36 |
+
3 2 3 1
|
| 37 |
+
4 3 4 ar
|
| 38 |
+
5 3 6 ar
|
| 39 |
+
6 4 5 ar
|
| 40 |
+
7 4 10 1
|
| 41 |
+
8 5 8 ar
|
| 42 |
+
9 6 7 ar
|
| 43 |
+
10 7 8 ar
|
| 44 |
+
11 8 9 1
|
| 45 |
+
12 11 12 2
|
| 46 |
+
13 1 13 1
|
| 47 |
+
14 2 14 1
|
| 48 |
+
15 5 15 1
|
| 49 |
+
16 6 16 1
|
| 50 |
+
17 7 17 1
|
| 51 |
+
18 9 18 1
|
| 52 |
+
19 10 19 1
|
| 53 |
+
20 11 20 1
|
| 54 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 55 |
+
1 SN1 1
|
| 56 |
+
|
1k2i/1k2i_ligand.sdf
ADDED
|
@@ -0,0 +1,46 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1k2i_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
20 20 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
27.6610 1.8660 38.5860 C 0 0 0 0 0
|
| 6 |
+
26.9660 2.7040 39.3520 C 0 0 0 0 0
|
| 7 |
+
27.0890 2.9510 40.7920 C 0 0 0 0 0
|
| 8 |
+
26.6240 4.1620 41.3260 C 0 0 0 0 0
|
| 9 |
+
26.7160 4.3990 42.6790 C 0 0 0 0 0
|
| 10 |
+
27.6540 2.0020 41.6360 C 0 0 0 0 0
|
| 11 |
+
27.7440 2.2420 43.0020 C 0 0 0 0 0
|
| 12 |
+
27.2690 3.4470 43.5130 C 0 0 0 0 0
|
| 13 |
+
27.3370 3.7200 44.8580 O 0 0 0 0 0
|
| 14 |
+
26.0660 5.1130 40.5050 O 0 0 0 0 0
|
| 15 |
+
27.3410 1.7760 37.1560 C 0 0 0 0 0
|
| 16 |
+
26.9590 0.7370 36.6120 O 0 0 0 0 0
|
| 17 |
+
28.4560 1.2556 39.0142 H 0 0 0 0 0
|
| 18 |
+
26.2008 3.2862 38.8385 H 0 0 0 0 0
|
| 19 |
+
26.3519 5.3394 43.0927 H 0 0 0 0 0
|
| 20 |
+
28.0284 1.0647 41.2244 H 0 0 0 0 0
|
| 21 |
+
28.1812 1.4958 43.6654 H 0 0 0 0 0
|
| 22 |
+
27.7404 2.9778 45.3140 H 0 0 0 0 0
|
| 23 |
+
25.8037 5.8729 41.0296 H 0 0 0 0 0
|
| 24 |
+
27.4463 2.6721 36.5445 H 0 0 0 0 0
|
| 25 |
+
1 2 2 0 0 0
|
| 26 |
+
1 11 1 0 0 0
|
| 27 |
+
2 3 1 0 0 0
|
| 28 |
+
3 4 4 0 0 0
|
| 29 |
+
3 6 4 0 0 0
|
| 30 |
+
4 5 4 0 0 0
|
| 31 |
+
4 10 1 0 0 0
|
| 32 |
+
5 8 4 0 0 0
|
| 33 |
+
6 7 4 0 0 0
|
| 34 |
+
7 8 4 0 0 0
|
| 35 |
+
8 9 1 0 0 0
|
| 36 |
+
11 12 2 0 0 0
|
| 37 |
+
1 13 1 0 0 0
|
| 38 |
+
2 14 1 0 0 0
|
| 39 |
+
5 15 1 0 0 0
|
| 40 |
+
6 16 1 0 0 0
|
| 41 |
+
7 17 1 0 0 0
|
| 42 |
+
9 18 1 0 0 0
|
| 43 |
+
10 19 1 0 0 0
|
| 44 |
+
11 20 1 0 0 0
|
| 45 |
+
M END
|
| 46 |
+
$$$$
|
1k2i/1k2i_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1k2i/1k2i_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ke9/1ke9_ligand.mol2
ADDED
|
@@ -0,0 +1,100 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ke9_ligand
|
| 7 |
+
41 43 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 -9.5700 52.7640 13.5930 N.am 1 LS5 -0.2443
|
| 14 |
+
2 C2 -10.0190 51.8650 12.6860 C.2 1 LS5 0.2007
|
| 15 |
+
3 C3 -9.3120 50.5910 12.9160 C.2 1 LS5 0.0596
|
| 16 |
+
4 C4 -7.7000 49.9500 14.8400 C.ar 1 LS5 -0.0791
|
| 17 |
+
5 C5 -7.0590 50.4430 16.0050 C.ar 1 LS5 -0.0852
|
| 18 |
+
6 C6 -7.2090 51.7970 16.3550 C.ar 1 LS5 -0.0831
|
| 19 |
+
7 C7 -7.9970 52.6630 15.5720 C.ar 1 LS5 -0.0491
|
| 20 |
+
8 C8 -8.6820 52.1550 14.4540 C.ar 1 LS5 0.0620
|
| 21 |
+
9 C9 -8.5150 50.8400 14.0960 C.ar 1 LS5 -0.0121
|
| 22 |
+
10 O11 -10.8660 52.0250 11.8180 O.2 1 LS5 -0.3983
|
| 23 |
+
11 C12 -9.3980 49.4830 12.1580 C.2 1 LS5 0.0578
|
| 24 |
+
12 N17 -10.2490 49.4850 10.9500 N.pl3 1 LS5 -0.2598
|
| 25 |
+
13 C20 -10.3340 48.4460 10.0880 C.ar 1 LS5 0.0700
|
| 26 |
+
14 C21 -11.3950 48.4690 9.1760 C.ar 1 LS5 -0.0344
|
| 27 |
+
15 C22 -11.5090 47.4790 8.1940 C.ar 1 LS5 -0.0440
|
| 28 |
+
16 C23 -10.5670 46.4430 8.1460 C.ar 1 LS5 0.0969
|
| 29 |
+
17 C24 -9.5480 46.3760 9.0990 C.ar 1 LS5 -0.0440
|
| 30 |
+
18 C25 -9.4230 47.3750 10.0590 C.ar 1 LS5 -0.0344
|
| 31 |
+
19 S30 -10.7040 45.2560 6.8260 S.o2 1 LS5 0.0648
|
| 32 |
+
20 O31 -10.2000 43.9530 7.1760 O.2 1 LS5 -0.1519
|
| 33 |
+
21 O32 -10.2260 45.9490 5.6880 O.2 1 LS5 -0.1519
|
| 34 |
+
22 N33 -12.3310 45.0510 6.7050 N.am 1 LS5 -0.1848
|
| 35 |
+
23 C35 -13.0290 44.3140 7.6640 C.cat 1 LS5 0.3163
|
| 36 |
+
24 N36 -12.4570 43.3530 8.4190 N.pl3 1 LS5 -0.2580
|
| 37 |
+
25 N37 -14.3340 44.5470 7.8660 N.pl3 1 LS5 -0.2580
|
| 38 |
+
26 H1 -9.8417 53.7256 13.6326 H 1 LS5 0.2231
|
| 39 |
+
27 H2 -7.5703 48.9204 14.5268 H 1 LS5 0.0505
|
| 40 |
+
28 H3 -6.4589 49.7823 16.6202 H 1 LS5 0.0470
|
| 41 |
+
29 H4 -6.7116 52.1791 17.2391 H 1 LS5 0.0513
|
| 42 |
+
30 H5 -8.0748 53.7131 15.8293 H 1 LS5 0.0480
|
| 43 |
+
31 H6 -8.8425 48.5878 12.4336 H 1 LS5 0.1224
|
| 44 |
+
32 H7 -10.8099 50.3261 10.7529 H 1 LS5 0.2258
|
| 45 |
+
33 H8 -12.1343 49.2599 9.2308 H 1 LS5 0.0545
|
| 46 |
+
34 H9 -12.3201 47.5133 7.4757 H 1 LS5 0.0608
|
| 47 |
+
35 H10 -8.8533 45.5439 9.0905 H 1 LS5 0.0608
|
| 48 |
+
36 H11 -8.6211 47.3278 10.7868 H 1 LS5 0.0545
|
| 49 |
+
37 H12 -12.8255 45.4581 5.9371 H 1 LS5 0.1677
|
| 50 |
+
38 H13 -13.0197 42.8398 9.1124 H 1 LS5 0.3194
|
| 51 |
+
39 H14 -11.4577 43.1327 8.3019 H 1 LS5 0.3194
|
| 52 |
+
40 H15 -14.8192 45.2701 7.3160 H 1 LS5 0.3194
|
| 53 |
+
41 H16 -14.8512 44.0028 8.5712 H 1 LS5 0.3194
|
| 54 |
+
@<TRIPOS>BOND
|
| 55 |
+
1 1 8 1
|
| 56 |
+
2 1 2 am
|
| 57 |
+
3 2 10 2
|
| 58 |
+
4 2 3 1
|
| 59 |
+
5 3 11 2
|
| 60 |
+
6 3 9 1
|
| 61 |
+
7 9 8 ar
|
| 62 |
+
8 9 4 ar
|
| 63 |
+
9 4 5 ar
|
| 64 |
+
10 5 6 ar
|
| 65 |
+
11 6 7 ar
|
| 66 |
+
12 7 8 ar
|
| 67 |
+
13 11 12 1
|
| 68 |
+
14 12 13 1
|
| 69 |
+
15 13 18 ar
|
| 70 |
+
16 13 14 ar
|
| 71 |
+
17 14 15 ar
|
| 72 |
+
18 15 16 ar
|
| 73 |
+
19 16 19 1
|
| 74 |
+
20 16 17 ar
|
| 75 |
+
21 17 18 ar
|
| 76 |
+
22 19 22 am
|
| 77 |
+
23 19 21 2
|
| 78 |
+
24 19 20 2
|
| 79 |
+
25 22 23 ar
|
| 80 |
+
26 23 25 ar
|
| 81 |
+
27 23 24 ar
|
| 82 |
+
28 1 26 1
|
| 83 |
+
29 4 27 1
|
| 84 |
+
30 5 28 1
|
| 85 |
+
31 6 29 1
|
| 86 |
+
32 7 30 1
|
| 87 |
+
33 11 31 1
|
| 88 |
+
34 12 32 1
|
| 89 |
+
35 14 33 1
|
| 90 |
+
36 15 34 1
|
| 91 |
+
37 17 35 1
|
| 92 |
+
38 18 36 1
|
| 93 |
+
39 22 37 1
|
| 94 |
+
40 24 38 1
|
| 95 |
+
41 24 39 1
|
| 96 |
+
42 25 40 1
|
| 97 |
+
43 25 41 1
|
| 98 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 99 |
+
1 LS5 1
|
| 100 |
+
|
1ke9/1ke9_ligand.sdf
ADDED
|
@@ -0,0 +1,86 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ke9_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 41 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-9.5700 52.7640 13.5930 N 0 0 0 0 0
|
| 6 |
+
-10.0190 51.8650 12.6860 C 0 0 0 0 0
|
| 7 |
+
-9.3120 50.5910 12.9160 C 0 0 0 0 0
|
| 8 |
+
-7.7000 49.9500 14.8400 C 0 0 0 0 0
|
| 9 |
+
-7.0590 50.4430 16.0050 C 0 0 0 0 0
|
| 10 |
+
-7.2090 51.7970 16.3550 C 0 0 0 0 0
|
| 11 |
+
-7.9970 52.6630 15.5720 C 0 0 0 0 0
|
| 12 |
+
-8.6820 52.1550 14.4540 C 0 0 0 0 0
|
| 13 |
+
-8.5150 50.8400 14.0960 C 0 0 0 0 0
|
| 14 |
+
-10.8660 52.0250 11.8180 O 0 0 0 0 0
|
| 15 |
+
-9.3980 49.4830 12.1580 C 0 0 0 0 0
|
| 16 |
+
-10.2490 49.4850 10.9500 N 0 0 0 0 0
|
| 17 |
+
-10.3340 48.4460 10.0880 C 0 0 0 0 0
|
| 18 |
+
-11.3950 48.4690 9.1760 C 0 0 0 0 0
|
| 19 |
+
-11.5090 47.4790 8.1940 C 0 0 0 0 0
|
| 20 |
+
-10.5670 46.4430 8.1460 C 0 0 0 0 0
|
| 21 |
+
-9.5480 46.3760 9.0990 C 0 0 0 0 0
|
| 22 |
+
-9.4230 47.3750 10.0590 C 0 0 0 0 0
|
| 23 |
+
-10.7040 45.2560 6.8260 S 0 0 0 0 0
|
| 24 |
+
-10.2000 43.9530 7.1760 O 0 0 0 0 0
|
| 25 |
+
-10.2260 45.9490 5.6880 O 0 0 0 0 0
|
| 26 |
+
-12.3310 45.0510 6.7050 N 0 0 0 0 0
|
| 27 |
+
-13.0290 44.3140 7.6640 C 0 0 0 0 0
|
| 28 |
+
-12.4570 43.3530 8.4190 N 0 0 0 0 0
|
| 29 |
+
-14.3340 44.5470 7.8660 N 0 0 0 0 0
|
| 30 |
+
-9.8471 53.7448 13.6334 H 0 0 0 0 0
|
| 31 |
+
-7.5696 48.9147 14.5251 H 0 0 0 0 0
|
| 32 |
+
-6.4556 49.7787 16.6236 H 0 0 0 0 0
|
| 33 |
+
-6.7088 52.1812 17.2440 H 0 0 0 0 0
|
| 34 |
+
-8.0752 53.7189 15.8308 H 0 0 0 0 0
|
| 35 |
+
-8.8420 48.5870 12.4339 H 0 0 0 0 0
|
| 36 |
+
-10.8044 50.3180 10.7549 H 0 0 0 0 0
|
| 37 |
+
-12.1384 49.2643 9.2311 H 0 0 0 0 0
|
| 38 |
+
-12.3246 47.5134 7.4717 H 0 0 0 0 0
|
| 39 |
+
-8.8494 45.5393 9.0905 H 0 0 0 0 0
|
| 40 |
+
-8.6166 47.3275 10.7909 H 0 0 0 0 0
|
| 41 |
+
-11.4674 43.1348 8.3030 H 0 0 0 0 0
|
| 42 |
+
-13.0142 42.8447 9.1057 H 0 0 0 0 0
|
| 43 |
+
-14.8150 45.2615 7.3196 H 0 0 0 0 0
|
| 44 |
+
1 8 1 0 0 0
|
| 45 |
+
1 2 1 0 0 0
|
| 46 |
+
2 10 2 0 0 0
|
| 47 |
+
2 3 1 0 0 0
|
| 48 |
+
3 11 2 0 0 0
|
| 49 |
+
3 9 1 0 0 0
|
| 50 |
+
9 8 4 0 0 0
|
| 51 |
+
9 4 4 0 0 0
|
| 52 |
+
4 5 4 0 0 0
|
| 53 |
+
5 6 4 0 0 0
|
| 54 |
+
6 7 4 0 0 0
|
| 55 |
+
7 8 4 0 0 0
|
| 56 |
+
11 12 1 0 0 0
|
| 57 |
+
12 13 1 0 0 0
|
| 58 |
+
13 18 4 0 0 0
|
| 59 |
+
13 14 4 0 0 0
|
| 60 |
+
14 15 4 0 0 0
|
| 61 |
+
15 16 4 0 0 0
|
| 62 |
+
16 19 1 0 0 0
|
| 63 |
+
16 17 4 0 0 0
|
| 64 |
+
17 18 4 0 0 0
|
| 65 |
+
19 22 1 0 0 0
|
| 66 |
+
19 21 2 0 0 0
|
| 67 |
+
19 20 2 0 0 0
|
| 68 |
+
22 23 4 0 0 0
|
| 69 |
+
23 25 2 0 0 0
|
| 70 |
+
23 24 1 0 0 0
|
| 71 |
+
1 26 1 0 0 0
|
| 72 |
+
4 27 1 0 0 0
|
| 73 |
+
5 28 1 0 0 0
|
| 74 |
+
6 29 1 0 0 0
|
| 75 |
+
7 30 1 0 0 0
|
| 76 |
+
11 31 1 0 0 0
|
| 77 |
+
12 32 1 0 0 0
|
| 78 |
+
14 33 1 0 0 0
|
| 79 |
+
15 34 1 0 0 0
|
| 80 |
+
17 35 1 0 0 0
|
| 81 |
+
18 36 1 0 0 0
|
| 82 |
+
24 37 1 0 0 0
|
| 83 |
+
24 38 1 0 0 0
|
| 84 |
+
25 39 1 0 0 0
|
| 85 |
+
M END
|
| 86 |
+
$$$$
|
1ke9/1ke9_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ke9/1ke9_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1pw6/1pw6_ligand.mol2
ADDED
|
@@ -0,0 +1,159 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:12 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1pw6_ligand
|
| 7 |
+
70 73 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 94.3120 19.3070 9.3370 N.pl3 1 NON -0.2847
|
| 14 |
+
2 C2 94.1410 20.5630 8.9540 C.cat 1 NON 0.2905
|
| 15 |
+
3 N3 94.7950 21.0120 7.8880 N.pl3 1 NON -0.2847
|
| 16 |
+
4 N4 93.3170 21.3460 9.6520 N.pl3 1 NON -0.2517
|
| 17 |
+
5 C5 92.4610 22.3590 9.0540 C.3 1 NON 0.1650
|
| 18 |
+
6 C6 92.6020 23.6300 9.8870 C.3 1 NON 0.0126
|
| 19 |
+
7 C7 94.0150 24.2080 9.7580 C.3 1 NON -0.0446
|
| 20 |
+
8 C8 94.2020 25.4860 10.5810 C.3 1 NON -0.0525
|
| 21 |
+
9 C9 93.1310 26.5340 10.2690 C.3 1 NON -0.0530
|
| 22 |
+
10 C10 91.7220 25.9530 10.3780 C.3 1 NON -0.0525
|
| 23 |
+
11 C11 91.5740 24.6990 9.5150 C.3 1 NON -0.0446
|
| 24 |
+
12 C12 91.0340 21.8870 8.9540 C.2 1 NON 0.2186
|
| 25 |
+
13 O13 90.4700 21.4000 9.9200 O.2 1 NON -0.3927
|
| 26 |
+
14 N14 90.4370 22.0170 7.7690 N.am 1 NON -0.2652
|
| 27 |
+
15 C15 89.2010 22.5140 7.6720 C.3 1 NON 0.1202
|
| 28 |
+
16 C16 88.8210 23.1870 6.5700 C.2 1 NON 0.2010
|
| 29 |
+
17 O17 89.6680 23.7400 5.8830 O.2 1 NON -0.3947
|
| 30 |
+
18 N18 87.4500 23.2590 6.1900 N.am 1 NON -0.2712
|
| 31 |
+
19 C19 86.4610 22.3660 6.8150 C.3 1 NON 0.0363
|
| 32 |
+
20 C20 85.7200 21.6190 5.7070 C.3 1 NON -0.0161
|
| 33 |
+
21 C23 86.9920 24.2010 5.1450 C.3 1 NON 0.0363
|
| 34 |
+
22 C22 86.2460 23.4400 4.0420 C.3 1 NON -0.0161
|
| 35 |
+
23 C21 85.1420 22.5630 4.6440 C.3 1 NON 0.0246
|
| 36 |
+
24 C24 84.3660 21.7350 3.6740 C.2 1 NON 0.0691
|
| 37 |
+
25 N25 83.1890 21.1160 3.8770 N.pl3 1 NON -0.2187
|
| 38 |
+
26 N26 82.8400 20.4790 2.7940 N.2 1 NON -0.2257
|
| 39 |
+
27 C28 84.8440 21.4970 2.3840 C.2 1 NON -0.0431
|
| 40 |
+
28 C27 83.8090 20.7060 1.9070 C.2 1 NON 0.0245
|
| 41 |
+
29 C29 83.6820 20.1190 0.6450 C.ar 1 NON -0.0030
|
| 42 |
+
30 C34 84.8190 19.5150 -0.1040 C.ar 1 NON 0.0609
|
| 43 |
+
31 CL36 86.5010 19.5270 0.5070 Cl 1 NON -0.0696
|
| 44 |
+
32 C30 82.4080 20.0420 0.0720 C.ar 1 NON -0.0547
|
| 45 |
+
33 C31 82.1900 19.4470 -1.1740 C.ar 1 NON -0.0616
|
| 46 |
+
34 C32 83.2320 18.8840 -1.9120 C.ar 1 NON -0.0482
|
| 47 |
+
35 C33 84.5350 18.8940 -1.4240 C.ar 1 NON 0.0539
|
| 48 |
+
36 CL35 85.8690 18.1590 -2.3690 Cl 1 NON -0.0703
|
| 49 |
+
37 H1 94.9448 18.6892 8.8090 H 1 NON 0.2615
|
| 50 |
+
38 H2 93.8122 18.9479 10.1629 H 1 NON 0.2615
|
| 51 |
+
39 H3 94.6703 21.9870 7.5802 H 1 NON 0.2615
|
| 52 |
+
40 H4 95.4266 20.3850 7.3695 H 1 NON 0.2615
|
| 53 |
+
41 H5 93.2849 21.2264 10.6745 H 1 NON 0.2671
|
| 54 |
+
42 H6 92.8179 22.5673 8.0346 H 1 NON 0.0977
|
| 55 |
+
43 H7 92.4371 23.3572 10.9398 H 1 NON 0.0363
|
| 56 |
+
44 H8 94.2068 24.4385 8.6997 H 1 NON 0.0271
|
| 57 |
+
45 H9 94.7375 23.4552 10.1061 H 1 NON 0.0271
|
| 58 |
+
46 H10 95.1909 25.9116 10.3554 H 1 NON 0.0265
|
| 59 |
+
47 H11 94.1477 25.2308 11.6496 H 1 NON 0.0265
|
| 60 |
+
48 H12 93.2845 26.9067 9.2455 H 1 NON 0.0265
|
| 61 |
+
49 H13 93.2291 27.3667 10.9810 H 1 NON 0.0265
|
| 62 |
+
50 H14 90.9955 26.7076 10.0423 H 1 NON 0.0265
|
| 63 |
+
51 H15 91.5213 25.6922 11.4276 H 1 NON 0.0265
|
| 64 |
+
52 H16 90.5641 24.2865 9.6564 H 1 NON 0.0271
|
| 65 |
+
53 H17 91.7130 24.9748 8.4593 H 1 NON 0.0271
|
| 66 |
+
54 H18 90.9220 21.7382 6.9401 H 1 NON 0.1881
|
| 67 |
+
55 H19 89.0694 23.2002 8.5216 H 1 NON 0.0763
|
| 68 |
+
56 H20 88.5103 21.6643 7.7764 H 1 NON 0.0763
|
| 69 |
+
57 H21 85.7468 22.9579 7.4062 H 1 NON 0.0524
|
| 70 |
+
58 H22 86.9723 21.6461 7.4711 H 1 NON 0.0524
|
| 71 |
+
59 H23 84.8947 21.0483 6.1577 H 1 NON 0.0313
|
| 72 |
+
60 H24 86.4213 20.9262 5.2191 H 1 NON 0.0313
|
| 73 |
+
61 H25 87.8627 24.7128 4.7092 H 1 NON 0.0524
|
| 74 |
+
62 H26 86.3172 24.9440 5.5950 H 1 NON 0.0524
|
| 75 |
+
63 H27 86.9580 22.8021 3.4978 H 1 NON 0.0313
|
| 76 |
+
64 H28 85.7947 24.1624 3.3460 H 1 NON 0.0313
|
| 77 |
+
65 H29 84.4305 23.2429 5.1353 H 1 NON 0.0509
|
| 78 |
+
66 H30 82.6472 21.1413 4.7526 H 1 NON 0.2551
|
| 79 |
+
67 H31 85.7582 21.8327 1.8967 H 1 NON 0.0250
|
| 80 |
+
68 H32 81.5638 20.4566 0.6110 H 1 NON 0.0617
|
| 81 |
+
69 H33 81.1843 19.4223 -1.5779 H 1 NON 0.0617
|
| 82 |
+
70 H34 83.0240 18.4340 -2.8760 H 1 NON 0.0616
|
| 83 |
+
@<TRIPOS>BOND
|
| 84 |
+
1 1 2 ar
|
| 85 |
+
2 2 3 ar
|
| 86 |
+
3 2 4 ar
|
| 87 |
+
4 4 5 1
|
| 88 |
+
5 5 6 1
|
| 89 |
+
6 5 12 1
|
| 90 |
+
7 6 7 1
|
| 91 |
+
8 6 11 1
|
| 92 |
+
9 7 8 1
|
| 93 |
+
10 8 9 1
|
| 94 |
+
11 9 10 1
|
| 95 |
+
12 10 11 1
|
| 96 |
+
13 12 13 2
|
| 97 |
+
14 12 14 am
|
| 98 |
+
15 14 15 1
|
| 99 |
+
16 15 16 1
|
| 100 |
+
17 16 17 2
|
| 101 |
+
18 16 18 am
|
| 102 |
+
19 18 19 1
|
| 103 |
+
20 18 21 1
|
| 104 |
+
21 19 20 1
|
| 105 |
+
22 20 23 1
|
| 106 |
+
23 21 22 1
|
| 107 |
+
24 22 23 1
|
| 108 |
+
25 23 24 1
|
| 109 |
+
26 24 25 1
|
| 110 |
+
27 24 27 2
|
| 111 |
+
28 25 26 1
|
| 112 |
+
29 26 28 2
|
| 113 |
+
30 27 28 1
|
| 114 |
+
31 28 29 1
|
| 115 |
+
32 29 30 ar
|
| 116 |
+
33 29 32 ar
|
| 117 |
+
34 30 31 1
|
| 118 |
+
35 30 35 ar
|
| 119 |
+
36 32 33 ar
|
| 120 |
+
37 33 34 ar
|
| 121 |
+
38 34 35 ar
|
| 122 |
+
39 35 36 1
|
| 123 |
+
40 1 37 1
|
| 124 |
+
41 1 38 1
|
| 125 |
+
42 3 39 1
|
| 126 |
+
43 3 40 1
|
| 127 |
+
44 4 41 1
|
| 128 |
+
45 5 42 1
|
| 129 |
+
46 6 43 1
|
| 130 |
+
47 7 44 1
|
| 131 |
+
48 7 45 1
|
| 132 |
+
49 8 46 1
|
| 133 |
+
50 8 47 1
|
| 134 |
+
51 9 48 1
|
| 135 |
+
52 9 49 1
|
| 136 |
+
53 10 50 1
|
| 137 |
+
54 10 51 1
|
| 138 |
+
55 11 52 1
|
| 139 |
+
56 11 53 1
|
| 140 |
+
57 14 54 1
|
| 141 |
+
58 15 55 1
|
| 142 |
+
59 15 56 1
|
| 143 |
+
60 19 57 1
|
| 144 |
+
61 19 58 1
|
| 145 |
+
62 20 59 1
|
| 146 |
+
63 20 60 1
|
| 147 |
+
64 21 61 1
|
| 148 |
+
65 21 62 1
|
| 149 |
+
66 22 63 1
|
| 150 |
+
67 22 64 1
|
| 151 |
+
68 23 65 1
|
| 152 |
+
69 25 66 1
|
| 153 |
+
70 27 67 1
|
| 154 |
+
71 32 68 1
|
| 155 |
+
72 33 69 1
|
| 156 |
+
73 34 70 1
|
| 157 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 158 |
+
1 NON 1
|
| 159 |
+
|
1pw6/1pw6_ligand.sdf
ADDED
|
@@ -0,0 +1,145 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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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 |
+
1pw6_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
68 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
94.3120 19.3070 9.3370 N 0 0 0 0 0
|
| 6 |
+
94.1410 20.5630 8.9540 C 0 0 0 0 0
|
| 7 |
+
94.7950 21.0120 7.8880 N 0 0 0 0 0
|
| 8 |
+
93.3170 21.3460 9.6520 N 0 0 0 0 0
|
| 9 |
+
92.4610 22.3590 9.0540 C 0 0 0 0 0
|
| 10 |
+
92.6020 23.6300 9.8870 C 0 0 0 0 0
|
| 11 |
+
94.0150 24.2080 9.7580 C 0 0 0 0 0
|
| 12 |
+
94.2020 25.4860 10.5810 C 0 0 0 0 0
|
| 13 |
+
93.1310 26.5340 10.2690 C 0 0 0 0 0
|
| 14 |
+
91.7220 25.9530 10.3780 C 0 0 0 0 0
|
| 15 |
+
91.5740 24.6990 9.5150 C 0 0 0 0 0
|
| 16 |
+
91.0340 21.8870 8.9540 C 0 0 0 0 0
|
| 17 |
+
90.4700 21.4000 9.9200 O 0 0 0 0 0
|
| 18 |
+
90.4370 22.0170 7.7690 N 0 0 0 0 0
|
| 19 |
+
89.2010 22.5140 7.6720 C 0 0 0 0 0
|
| 20 |
+
88.8210 23.1870 6.5700 C 0 0 0 0 0
|
| 21 |
+
89.6680 23.7400 5.8830 O 0 0 0 0 0
|
| 22 |
+
87.4500 23.2590 6.1900 N 0 0 0 0 0
|
| 23 |
+
86.4610 22.3660 6.8150 C 0 0 0 0 0
|
| 24 |
+
85.7200 21.6190 5.7070 C 0 0 0 0 0
|
| 25 |
+
86.9920 24.2010 5.1450 C 0 0 0 0 0
|
| 26 |
+
86.2460 23.4400 4.0420 C 0 0 0 0 0
|
| 27 |
+
85.1420 22.5630 4.6440 C 0 0 0 0 0
|
| 28 |
+
84.3660 21.7350 3.6740 C 0 0 0 0 0
|
| 29 |
+
83.1890 21.1160 3.8770 N 0 0 0 0 0
|
| 30 |
+
82.8400 20.4790 2.7940 N 0 0 0 0 0
|
| 31 |
+
84.8440 21.4970 2.3840 C 0 0 0 0 0
|
| 32 |
+
83.8090 20.7060 1.9070 C 0 0 0 0 0
|
| 33 |
+
83.6820 20.1190 0.6450 C 0 0 0 0 0
|
| 34 |
+
84.8190 19.5150 -0.1040 C 0 0 0 0 0
|
| 35 |
+
86.5010 19.5270 0.5070 Cl 0 0 0 0 0
|
| 36 |
+
82.4080 20.0420 0.0720 C 0 0 0 0 0
|
| 37 |
+
82.1900 19.4470 -1.1740 C 0 0 0 0 0
|
| 38 |
+
83.2320 18.8840 -1.9120 C 0 0 0 0 0
|
| 39 |
+
84.5350 18.8940 -1.4240 C 0 0 0 0 0
|
| 40 |
+
85.8690 18.1590 -2.3690 Cl 0 0 0 0 0
|
| 41 |
+
93.8171 18.9513 10.1549 H 0 0 0 0 0
|
| 42 |
+
95.4205 20.3911 7.3745 H 0 0 0 0 0
|
| 43 |
+
94.6715 21.9775 7.5832 H 0 0 0 0 0
|
| 44 |
+
93.2852 21.2275 10.6646 H 0 0 0 0 0
|
| 45 |
+
92.7681 22.5627 8.0282 H 0 0 0 0 0
|
| 46 |
+
92.4154 23.3415 10.9214 H 0 0 0 0 0
|
| 47 |
+
94.1834 24.4549 8.7098 H 0 0 0 0 0
|
| 48 |
+
94.7188 23.4628 10.1287 H 0 0 0 0 0
|
| 49 |
+
95.1750 25.9103 10.3335 H 0 0 0 0 0
|
| 50 |
+
94.1248 25.2249 11.6364 H 0 0 0 0 0
|
| 51 |
+
93.2801 26.8833 9.2473 H 0 0 0 0 0
|
| 52 |
+
93.2244 27.3455 10.9907 H 0 0 0 0 0
|
| 53 |
+
91.0090 26.7009 10.0310 H 0 0 0 0 0
|
| 54 |
+
91.5354 25.6844 11.4178 H 0 0 0 0 0
|
| 55 |
+
90.5777 24.2874 9.6763 H 0 0 0 0 0
|
| 56 |
+
91.7320 24.9789 8.4735 H 0 0 0 0 0
|
| 57 |
+
90.9317 21.7326 6.9236 H 0 0 0 0 0
|
| 58 |
+
89.1450 23.2532 8.4711 H 0 0 0 0 0
|
| 59 |
+
88.5561 21.6354 7.6862 H 0 0 0 0 0
|
| 60 |
+
85.7562 22.9471 7.4097 H 0 0 0 0 0
|
| 61 |
+
86.9619 21.6564 7.4735 H 0 0 0 0 0
|
| 62 |
+
84.8903 21.0790 6.1631 H 0 0 0 0 0
|
| 63 |
+
86.4317 20.9556 5.2155 H 0 0 0 0 0
|
| 64 |
+
87.8568 24.7035 4.7116 H 0 0 0 0 0
|
| 65 |
+
86.3200 24.9334 5.5924 H 0 0 0 0 0
|
| 66 |
+
86.9537 22.8028 3.5117 H 0 0 0 0 0
|
| 67 |
+
85.7930 24.1599 3.3604 H 0 0 0 0 0
|
| 68 |
+
84.4443 23.2858 5.0670 H 0 0 0 0 0
|
| 69 |
+
85.7591 21.8330 1.8963 H 0 0 0 0 0
|
| 70 |
+
81.5591 20.4589 0.6139 H 0 0 0 0 0
|
| 71 |
+
81.1788 19.4221 -1.5801 H 0 0 0 0 0
|
| 72 |
+
83.0229 18.4315 -2.8813 H 0 0 0 0 0
|
| 73 |
+
1 2 2 0 0 0
|
| 74 |
+
2 3 1 0 0 0
|
| 75 |
+
2 4 1 0 0 0
|
| 76 |
+
4 5 1 0 0 0
|
| 77 |
+
5 6 1 0 0 0
|
| 78 |
+
5 12 1 0 0 0
|
| 79 |
+
6 7 1 0 0 0
|
| 80 |
+
6 11 1 0 0 0
|
| 81 |
+
7 8 1 0 0 0
|
| 82 |
+
8 9 1 0 0 0
|
| 83 |
+
9 10 1 0 0 0
|
| 84 |
+
10 11 1 0 0 0
|
| 85 |
+
12 13 2 0 0 0
|
| 86 |
+
12 14 1 0 0 0
|
| 87 |
+
14 15 1 0 0 0
|
| 88 |
+
15 16 1 0 0 0
|
| 89 |
+
16 17 2 0 0 0
|
| 90 |
+
16 18 1 0 0 0
|
| 91 |
+
18 19 1 0 0 0
|
| 92 |
+
18 21 1 0 0 0
|
| 93 |
+
19 20 1 0 0 0
|
| 94 |
+
20 23 1 0 0 0
|
| 95 |
+
21 22 1 0 0 0
|
| 96 |
+
22 23 1 0 0 0
|
| 97 |
+
23 24 1 0 0 0
|
| 98 |
+
24 25 4 0 0 0
|
| 99 |
+
24 27 4 0 0 0
|
| 100 |
+
25 26 4 0 0 0
|
| 101 |
+
26 28 4 0 0 0
|
| 102 |
+
27 28 4 0 0 0
|
| 103 |
+
28 29 1 0 0 0
|
| 104 |
+
29 30 4 0 0 0
|
| 105 |
+
29 32 4 0 0 0
|
| 106 |
+
30 31 1 0 0 0
|
| 107 |
+
30 35 4 0 0 0
|
| 108 |
+
32 33 4 0 0 0
|
| 109 |
+
33 34 4 0 0 0
|
| 110 |
+
34 35 4 0 0 0
|
| 111 |
+
35 36 1 0 0 0
|
| 112 |
+
1 37 1 0 0 0
|
| 113 |
+
3 38 1 0 0 0
|
| 114 |
+
3 39 1 0 0 0
|
| 115 |
+
4 40 1 0 0 0
|
| 116 |
+
5 41 1 0 0 0
|
| 117 |
+
6 42 1 0 0 0
|
| 118 |
+
7 43 1 0 0 0
|
| 119 |
+
7 44 1 0 0 0
|
| 120 |
+
8 45 1 0 0 0
|
| 121 |
+
8 46 1 0 0 0
|
| 122 |
+
9 47 1 0 0 0
|
| 123 |
+
9 48 1 0 0 0
|
| 124 |
+
10 49 1 0 0 0
|
| 125 |
+
10 50 1 0 0 0
|
| 126 |
+
11 51 1 0 0 0
|
| 127 |
+
11 52 1 0 0 0
|
| 128 |
+
14 53 1 0 0 0
|
| 129 |
+
15 54 1 0 0 0
|
| 130 |
+
15 55 1 0 0 0
|
| 131 |
+
19 56 1 0 0 0
|
| 132 |
+
19 57 1 0 0 0
|
| 133 |
+
20 58 1 0 0 0
|
| 134 |
+
20 59 1 0 0 0
|
| 135 |
+
21 60 1 0 0 0
|
| 136 |
+
21 61 1 0 0 0
|
| 137 |
+
22 62 1 0 0 0
|
| 138 |
+
22 63 1 0 0 0
|
| 139 |
+
23 64 1 0 0 0
|
| 140 |
+
27 65 1 0 0 0
|
| 141 |
+
32 66 1 0 0 0
|
| 142 |
+
33 67 1 0 0 0
|
| 143 |
+
34 68 1 0 0 0
|
| 144 |
+
M END
|
| 145 |
+
$$$$
|
1pw6/1pw6_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1061 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N SER A 1 122.144 0.758 -0.276 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA SER A 1 120.952 0.103 -0.805 1.00 0.00 C
|
| 4 |
+
ATOM 3 C SER A 1 119.681 0.745 -0.257 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB SER A 1 120.966 -1.388 -0.468 1.00 0.00 C
|
| 6 |
+
ATOM 5 O SER A 1 118.707 0.928 -0.990 1.00 0.00 O
|
| 7 |
+
ATOM 6 OG SER A 1 119.683 -1.959 -0.662 1.00 0.00 O
|
| 8 |
+
ATOM 7 N SER A 2 119.841 1.117 0.986 1.00 0.00 N
|
| 9 |
+
ATOM 8 CA SER A 2 118.727 1.785 1.653 1.00 0.00 C
|
| 10 |
+
ATOM 9 C SER A 2 118.488 3.175 1.072 1.00 0.00 C
|
| 11 |
+
ATOM 10 CB SER A 2 118.986 1.889 3.156 1.00 0.00 C
|
| 12 |
+
ATOM 11 O SER A 2 117.341 3.597 0.911 1.00 0.00 O
|
| 13 |
+
ATOM 12 OG SER A 2 117.995 2.687 3.783 1.00 0.00 O
|
| 14 |
+
ATOM 13 N THR A 3 119.566 3.803 0.733 1.00 0.00 N
|
| 15 |
+
ATOM 14 CA THR A 3 119.475 5.143 0.163 1.00 0.00 C
|
| 16 |
+
ATOM 15 C THR A 3 118.804 5.104 -1.207 1.00 0.00 C
|
| 17 |
+
ATOM 16 CB THR A 3 120.866 5.791 0.038 1.00 0.00 C
|
| 18 |
+
ATOM 17 O THR A 3 117.957 5.945 -1.513 1.00 0.00 O
|
| 19 |
+
ATOM 18 CG2 THR A 3 120.762 7.217 -0.493 1.00 0.00 C
|
| 20 |
+
ATOM 19 OG1 THR A 3 121.493 5.817 1.326 1.00 0.00 O
|
| 21 |
+
ATOM 20 N LYS A 4 119.191 4.113 -1.997 1.00 0.00 N
|
| 22 |
+
ATOM 21 CA LYS A 4 118.595 3.986 -3.324 1.00 0.00 C
|
| 23 |
+
ATOM 22 C LYS A 4 117.100 3.695 -3.228 1.00 0.00 C
|
| 24 |
+
ATOM 23 CB LYS A 4 119.294 2.885 -4.123 1.00 0.00 C
|
| 25 |
+
ATOM 24 O LYS A 4 116.307 4.234 -4.003 1.00 0.00 O
|
| 26 |
+
ATOM 25 CG LYS A 4 118.891 2.834 -5.590 1.00 0.00 C
|
| 27 |
+
ATOM 26 CD LYS A 4 119.768 1.869 -6.376 1.00 0.00 C
|
| 28 |
+
ATOM 27 CE LYS A 4 119.348 1.795 -7.838 1.00 0.00 C
|
| 29 |
+
ATOM 28 NZ LYS A 4 120.230 0.881 -8.623 1.00 0.00 N
|
| 30 |
+
ATOM 29 N LYS A 5 116.781 2.857 -2.300 1.00 0.00 N
|
| 31 |
+
ATOM 30 CA LYS A 5 115.370 2.547 -2.087 1.00 0.00 C
|
| 32 |
+
ATOM 31 C LYS A 5 114.588 3.793 -1.684 1.00 0.00 C
|
| 33 |
+
ATOM 32 CB LYS A 5 115.213 1.462 -1.021 1.00 0.00 C
|
| 34 |
+
ATOM 33 O LYS A 5 113.500 4.046 -2.205 1.00 0.00 O
|
| 35 |
+
ATOM 34 CG LYS A 5 113.785 0.962 -0.852 1.00 0.00 C
|
| 36 |
+
ATOM 35 CD LYS A 5 113.696 -0.124 0.212 1.00 0.00 C
|
| 37 |
+
ATOM 36 CE LYS A 5 112.254 -0.546 0.460 1.00 0.00 C
|
| 38 |
+
ATOM 37 NZ LYS A 5 112.152 -1.541 1.570 1.00 0.00 N
|
| 39 |
+
ATOM 38 N THR A 6 115.111 4.522 -0.741 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA THR A 6 114.474 5.755 -0.293 1.00 0.00 C
|
| 41 |
+
ATOM 40 C THR A 6 114.345 6.748 -1.445 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB THR A 6 115.263 6.403 0.860 1.00 0.00 C
|
| 43 |
+
ATOM 42 O THR A 6 113.309 7.397 -1.599 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG2 THR A 6 114.580 7.676 1.348 1.00 0.00 C
|
| 45 |
+
ATOM 44 OG1 THR A 6 115.354 5.475 1.949 1.00 0.00 O
|
| 46 |
+
ATOM 45 N GLN A 7 115.359 6.822 -2.239 1.00 0.00 N
|
| 47 |
+
ATOM 46 CA GLN A 7 115.331 7.714 -3.394 1.00 0.00 C
|
| 48 |
+
ATOM 47 C GLN A 7 114.199 7.345 -4.348 1.00 0.00 C
|
| 49 |
+
ATOM 48 CB GLN A 7 116.671 7.681 -4.130 1.00 0.00 C
|
| 50 |
+
ATOM 49 O GLN A 7 113.459 8.216 -4.809 1.00 0.00 O
|
| 51 |
+
ATOM 50 CG GLN A 7 116.728 8.597 -5.346 1.00 0.00 C
|
| 52 |
+
ATOM 51 CD GLN A 7 118.063 8.537 -6.064 1.00 0.00 C
|
| 53 |
+
ATOM 52 NE2 GLN A 7 118.123 9.127 -7.253 1.00 0.00 N
|
| 54 |
+
ATOM 53 OE1 GLN A 7 119.032 7.966 -5.554 1.00 0.00 O
|
| 55 |
+
ATOM 54 N LEU A 8 114.077 6.077 -4.651 1.00 0.00 N
|
| 56 |
+
ATOM 55 CA LEU A 8 113.038 5.609 -5.560 1.00 0.00 C
|
| 57 |
+
ATOM 56 C LEU A 8 111.651 5.890 -4.992 1.00 0.00 C
|
| 58 |
+
ATOM 57 CB LEU A 8 113.197 4.110 -5.830 1.00 0.00 C
|
| 59 |
+
ATOM 58 O LEU A 8 110.748 6.305 -5.722 1.00 0.00 O
|
| 60 |
+
ATOM 59 CG LEU A 8 114.306 3.711 -6.805 1.00 0.00 C
|
| 61 |
+
ATOM 60 CD1 LEU A 8 114.526 2.202 -6.770 1.00 0.00 C
|
| 62 |
+
ATOM 61 CD2 LEU A 8 113.969 4.174 -8.219 1.00 0.00 C
|
| 63 |
+
ATOM 62 N GLN A 9 111.496 5.690 -3.733 1.00 0.00 N
|
| 64 |
+
ATOM 63 CA GLN A 9 110.212 5.948 -3.092 1.00 0.00 C
|
| 65 |
+
ATOM 64 C GLN A 9 109.853 7.431 -3.154 1.00 0.00 C
|
| 66 |
+
ATOM 65 CB GLN A 9 110.231 5.473 -1.639 1.00 0.00 C
|
| 67 |
+
ATOM 66 O GLN A 9 108.697 7.785 -3.397 1.00 0.00 O
|
| 68 |
+
ATOM 67 CG GLN A 9 110.172 3.960 -1.484 1.00 0.00 C
|
| 69 |
+
ATOM 68 CD GLN A 9 110.404 3.505 -0.056 1.00 0.00 C
|
| 70 |
+
ATOM 69 NE2 GLN A 9 109.729 2.433 0.342 1.00 0.00 N
|
| 71 |
+
ATOM 70 OE1 GLN A 9 111.187 4.112 0.682 1.00 0.00 O
|
| 72 |
+
ATOM 71 N LEU A 10 110.843 8.273 -2.964 1.00 0.00 N
|
| 73 |
+
ATOM 72 CA LEU A 10 110.613 9.713 -3.023 1.00 0.00 C
|
| 74 |
+
ATOM 73 C LEU A 10 110.270 10.151 -4.443 1.00 0.00 C
|
| 75 |
+
ATOM 74 CB LEU A 10 111.845 10.474 -2.525 1.00 0.00 C
|
| 76 |
+
ATOM 75 O LEU A 10 109.448 11.049 -4.638 1.00 0.00 O
|
| 77 |
+
ATOM 76 CG LEU A 10 112.059 10.500 -1.011 1.00 0.00 C
|
| 78 |
+
ATOM 77 CD1 LEU A 10 113.443 11.050 -0.682 1.00 0.00 C
|
| 79 |
+
ATOM 78 CD2 LEU A 10 110.974 11.329 -0.332 1.00 0.00 C
|
| 80 |
+
ATOM 79 N GLU A 11 110.915 9.528 -5.428 1.00 0.00 N
|
| 81 |
+
ATOM 80 CA GLU A 11 110.595 9.829 -6.820 1.00 0.00 C
|
| 82 |
+
ATOM 81 C GLU A 11 109.153 9.456 -7.148 1.00 0.00 C
|
| 83 |
+
ATOM 82 CB GLU A 11 111.555 9.098 -7.762 1.00 0.00 C
|
| 84 |
+
ATOM 83 O GLU A 11 108.461 10.193 -7.854 1.00 0.00 O
|
| 85 |
+
ATOM 84 CG GLU A 11 112.959 9.685 -7.786 1.00 0.00 C
|
| 86 |
+
ATOM 85 CD GLU A 11 113.939 8.862 -8.608 1.00 0.00 C
|
| 87 |
+
ATOM 86 OE1 GLU A 11 113.569 7.759 -9.068 1.00 0.00 O
|
| 88 |
+
ATOM 87 OE2 GLU A 11 115.087 9.326 -8.793 1.00 0.00 O
|
| 89 |
+
ATOM 88 N HIS A 12 108.734 8.351 -6.608 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA HIS A 12 107.345 7.952 -6.803 1.00 0.00 C
|
| 91 |
+
ATOM 90 C HIS A 12 106.390 8.934 -6.134 1.00 0.00 C
|
| 92 |
+
ATOM 91 CB HIS A 12 107.112 6.540 -6.260 1.00 0.00 C
|
| 93 |
+
ATOM 92 O HIS A 12 105.365 9.301 -6.712 1.00 0.00 O
|
| 94 |
+
ATOM 93 CG HIS A 12 107.632 5.460 -7.154 1.00 0.00 C
|
| 95 |
+
ATOM 94 CD2 HIS A 12 108.174 5.516 -8.392 1.00 0.00 C
|
| 96 |
+
ATOM 95 ND1 HIS A 12 107.620 4.129 -6.796 1.00 0.00 N
|
| 97 |
+
ATOM 96 CE1 HIS A 12 108.138 3.412 -7.779 1.00 0.00 C
|
| 98 |
+
ATOM 97 NE2 HIS A 12 108.481 4.229 -8.759 1.00 0.00 N
|
| 99 |
+
ATOM 98 N LEU A 13 106.751 9.283 -4.932 1.00 0.00 N
|
| 100 |
+
ATOM 99 CA LEU A 13 105.944 10.269 -4.220 1.00 0.00 C
|
| 101 |
+
ATOM 100 C LEU A 13 105.875 11.578 -5.000 1.00 0.00 C
|
| 102 |
+
ATOM 101 CB LEU A 13 106.517 10.524 -2.823 1.00 0.00 C
|
| 103 |
+
ATOM 102 O LEU A 13 104.803 12.175 -5.125 1.00 0.00 O
|
| 104 |
+
ATOM 103 CG LEU A 13 105.815 11.596 -1.988 1.00 0.00 C
|
| 105 |
+
ATOM 104 CD1 LEU A 13 104.353 11.223 -1.767 1.00 0.00 C
|
| 106 |
+
ATOM 105 CD2 LEU A 13 106.531 11.788 -0.655 1.00 0.00 C
|
| 107 |
+
ATOM 106 N LEU A 14 106.996 11.996 -5.485 1.00 0.00 N
|
| 108 |
+
ATOM 107 CA LEU A 14 107.065 13.219 -6.278 1.00 0.00 C
|
| 109 |
+
ATOM 108 C LEU A 14 106.124 13.143 -7.475 1.00 0.00 C
|
| 110 |
+
ATOM 109 CB LEU A 14 108.498 13.468 -6.755 1.00 0.00 C
|
| 111 |
+
ATOM 110 O LEU A 14 105.391 14.094 -7.756 1.00 0.00 O
|
| 112 |
+
ATOM 111 CG LEU A 14 108.712 14.688 -7.652 1.00 0.00 C
|
| 113 |
+
ATOM 112 CD1 LEU A 14 108.286 15.961 -6.927 1.00 0.00 C
|
| 114 |
+
ATOM 113 CD2 LEU A 14 110.168 14.780 -8.094 1.00 0.00 C
|
| 115 |
+
ATOM 114 N LEU A 15 106.168 12.027 -8.167 1.00 0.00 N
|
| 116 |
+
ATOM 115 CA LEU A 15 105.286 11.828 -9.312 1.00 0.00 C
|
| 117 |
+
ATOM 116 C LEU A 15 103.823 11.892 -8.888 1.00 0.00 C
|
| 118 |
+
ATOM 117 CB LEU A 15 105.577 10.484 -9.986 1.00 0.00 C
|
| 119 |
+
ATOM 118 O LEU A 15 103.000 12.509 -9.569 1.00 0.00 O
|
| 120 |
+
ATOM 119 CG LEU A 15 104.801 10.187 -11.270 1.00 0.00 C
|
| 121 |
+
ATOM 120 CD1 LEU A 15 105.204 11.162 -12.370 1.00 0.00 C
|
| 122 |
+
ATOM 121 CD2 LEU A 15 105.032 8.747 -11.713 1.00 0.00 C
|
| 123 |
+
ATOM 122 N ASP A 16 103.539 11.302 -7.762 1.00 0.00 N
|
| 124 |
+
ATOM 123 CA ASP A 16 102.170 11.324 -7.257 1.00 0.00 C
|
| 125 |
+
ATOM 124 C ASP A 16 101.719 12.753 -6.958 1.00 0.00 C
|
| 126 |
+
ATOM 125 CB ASP A 16 102.047 10.461 -5.998 1.00 0.00 C
|
| 127 |
+
ATOM 126 O ASP A 16 100.608 13.147 -7.321 1.00 0.00 O
|
| 128 |
+
ATOM 127 CG ASP A 16 102.117 8.973 -6.292 1.00 0.00 C
|
| 129 |
+
ATOM 128 OD1 ASP A 16 101.981 8.576 -7.469 1.00 0.00 O
|
| 130 |
+
ATOM 129 OD2 ASP A 16 102.307 8.189 -5.337 1.00 0.00 O
|
| 131 |
+
ATOM 130 N LEU A 17 102.557 13.465 -6.294 1.00 0.00 N
|
| 132 |
+
ATOM 131 CA LEU A 17 102.232 14.845 -5.949 1.00 0.00 C
|
| 133 |
+
ATOM 132 C LEU A 17 101.989 15.676 -7.205 1.00 0.00 C
|
| 134 |
+
ATOM 133 CB LEU A 17 103.357 15.470 -5.119 1.00 0.00 C
|
| 135 |
+
ATOM 134 O LEU A 17 101.048 16.471 -7.256 1.00 0.00 O
|
| 136 |
+
ATOM 135 CG LEU A 17 103.523 14.938 -3.695 1.00 0.00 C
|
| 137 |
+
ATOM 136 CD1 LEU A 17 104.823 15.453 -3.085 1.00 0.00 C
|
| 138 |
+
ATOM 137 CD2 LEU A 17 102.329 15.334 -2.832 1.00 0.00 C
|
| 139 |
+
ATOM 138 N GLN A 18 102.840 15.524 -8.204 1.00 0.00 N
|
| 140 |
+
ATOM 139 CA GLN A 18 102.716 16.255 -9.461 1.00 0.00 C
|
| 141 |
+
ATOM 140 C GLN A 18 101.423 15.892 -10.183 1.00 0.00 C
|
| 142 |
+
ATOM 141 CB GLN A 18 103.918 15.979 -10.364 1.00 0.00 C
|
| 143 |
+
ATOM 142 O GLN A 18 100.765 16.758 -10.764 1.00 0.00 O
|
| 144 |
+
ATOM 143 CG GLN A 18 105.215 16.608 -9.873 1.00 0.00 C
|
| 145 |
+
ATOM 144 CD GLN A 18 106.423 16.170 -10.678 1.00 0.00 C
|
| 146 |
+
ATOM 145 NE2 GLN A 18 107.433 17.030 -10.750 1.00 0.00 N
|
| 147 |
+
ATOM 146 OE1 GLN A 18 106.449 15.065 -11.231 1.00 0.00 O
|
| 148 |
+
ATOM 147 N MET A 19 101.105 14.696 -10.158 1.00 0.00 N
|
| 149 |
+
ATOM 148 CA MET A 19 99.868 14.255 -10.797 1.00 0.00 C
|
| 150 |
+
ATOM 149 C MET A 19 98.653 14.872 -10.113 1.00 0.00 C
|
| 151 |
+
ATOM 150 CB MET A 19 99.764 12.729 -10.772 1.00 0.00 C
|
| 152 |
+
ATOM 151 O MET A 19 97.710 15.301 -10.781 1.00 0.00 O
|
| 153 |
+
ATOM 152 CG MET A 19 100.701 12.035 -11.748 1.00 0.00 C
|
| 154 |
+
ATOM 153 SD MET A 19 100.547 10.208 -11.690 1.00 0.00 S
|
| 155 |
+
ATOM 154 CE MET A 19 98.871 10.006 -12.355 1.00 0.00 C
|
| 156 |
+
ATOM 155 N ILE A 20 98.665 14.885 -8.798 1.00 0.00 N
|
| 157 |
+
ATOM 156 CA ILE A 20 97.567 15.494 -8.054 1.00 0.00 C
|
| 158 |
+
ATOM 157 C ILE A 20 97.471 16.978 -8.398 1.00 0.00 C
|
| 159 |
+
ATOM 158 CB ILE A 20 97.744 15.307 -6.531 1.00 0.00 C
|
| 160 |
+
ATOM 159 O ILE A 20 96.380 17.494 -8.651 1.00 0.00 O
|
| 161 |
+
ATOM 160 CG1 ILE A 20 97.575 13.832 -6.150 1.00 0.00 C
|
| 162 |
+
ATOM 161 CG2 ILE A 20 96.756 16.189 -5.761 1.00 0.00 C
|
| 163 |
+
ATOM 162 CD1 ILE A 20 97.976 13.513 -4.716 1.00 0.00 C
|
| 164 |
+
ATOM 163 N LEU A 21 98.611 17.612 -8.344 1.00 0.00 N
|
| 165 |
+
ATOM 164 CA LEU A 21 98.643 19.037 -8.651 1.00 0.00 C
|
| 166 |
+
ATOM 165 C LEU A 21 98.093 19.305 -10.049 1.00 0.00 C
|
| 167 |
+
ATOM 166 CB LEU A 21 100.070 19.578 -8.540 1.00 0.00 C
|
| 168 |
+
ATOM 167 O LEU A 21 97.307 20.234 -10.244 1.00 0.00 O
|
| 169 |
+
ATOM 168 CG LEU A 21 100.257 21.067 -8.837 1.00 0.00 C
|
| 170 |
+
ATOM 169 CD1 LEU A 21 99.447 21.909 -7.857 1.00 0.00 C
|
| 171 |
+
ATOM 170 CD2 LEU A 21 101.734 21.443 -8.779 1.00 0.00 C
|
| 172 |
+
ATOM 171 N ASN A 22 98.463 18.506 -11.048 1.00 0.00 N
|
| 173 |
+
ATOM 172 CA ASN A 22 97.976 18.637 -12.416 1.00 0.00 C
|
| 174 |
+
ATOM 173 C ASN A 22 96.471 18.397 -12.502 1.00 0.00 C
|
| 175 |
+
ATOM 174 CB ASN A 22 98.721 17.678 -13.347 1.00 0.00 C
|
| 176 |
+
ATOM 175 O ASN A 22 95.765 19.105 -13.223 1.00 0.00 O
|
| 177 |
+
ATOM 176 CG ASN A 22 100.122 18.153 -13.677 1.00 0.00 C
|
| 178 |
+
ATOM 177 ND2 ASN A 22 100.938 17.261 -14.225 1.00 0.00 N
|
| 179 |
+
ATOM 178 OD1 ASN A 22 100.470 19.313 -13.437 1.00 0.00 O
|
| 180 |
+
ATOM 179 N GLY A 23 96.006 17.392 -11.843 1.00 0.00 N
|
| 181 |
+
ATOM 180 CA GLY A 23 94.579 17.121 -11.792 1.00 0.00 C
|
| 182 |
+
ATOM 181 C GLY A 23 93.771 18.279 -11.238 1.00 0.00 C
|
| 183 |
+
ATOM 182 O GLY A 23 92.703 18.605 -11.763 1.00 0.00 O
|
| 184 |
+
ATOM 183 N ILE A 24 94.247 18.856 -10.106 1.00 0.00 N
|
| 185 |
+
ATOM 184 CA ILE A 24 93.571 19.983 -9.471 1.00 0.00 C
|
| 186 |
+
ATOM 185 C ILE A 24 93.539 21.171 -10.430 1.00 0.00 C
|
| 187 |
+
ATOM 186 CB ILE A 24 94.259 20.381 -8.146 1.00 0.00 C
|
| 188 |
+
ATOM 187 O ILE A 24 92.513 21.844 -10.561 1.00 0.00 O
|
| 189 |
+
ATOM 188 CG1 ILE A 24 94.027 19.304 -7.079 1.00 0.00 C
|
| 190 |
+
ATOM 189 CG2 ILE A 24 93.756 21.746 -7.666 1.00 0.00 C
|
| 191 |
+
ATOM 190 CD1 ILE A 24 94.873 19.482 -5.827 1.00 0.00 C
|
| 192 |
+
ATOM 191 N ASN A 25 94.687 21.423 -11.100 1.00 0.00 N
|
| 193 |
+
ATOM 192 CA ASN A 25 94.801 22.555 -12.013 1.00 0.00 C
|
| 194 |
+
ATOM 193 C ASN A 25 93.886 22.394 -13.224 1.00 0.00 C
|
| 195 |
+
ATOM 194 CB ASN A 25 96.252 22.735 -12.465 1.00 0.00 C
|
| 196 |
+
ATOM 195 O ASN A 25 93.410 23.384 -13.783 1.00 0.00 O
|
| 197 |
+
ATOM 196 CG ASN A 25 97.119 23.381 -11.403 1.00 0.00 C
|
| 198 |
+
ATOM 197 ND2 ASN A 25 98.430 23.197 -11.515 1.00 0.00 N
|
| 199 |
+
ATOM 198 OD1 ASN A 25 96.615 24.039 -10.488 1.00 0.00 O
|
| 200 |
+
ATOM 199 N ASN A 26 93.713 21.150 -13.674 1.00 0.00 N
|
| 201 |
+
ATOM 200 CA ASN A 26 92.937 20.888 -14.880 1.00 0.00 C
|
| 202 |
+
ATOM 201 C ASN A 26 91.474 20.601 -14.556 1.00 0.00 C
|
| 203 |
+
ATOM 202 CB ASN A 26 93.544 19.726 -15.668 1.00 0.00 C
|
| 204 |
+
ATOM 203 O ASN A 26 90.681 20.303 -15.451 1.00 0.00 O
|
| 205 |
+
ATOM 204 CG ASN A 26 94.874 20.082 -16.304 1.00 0.00 C
|
| 206 |
+
ATOM 205 ND2 ASN A 26 95.793 19.124 -16.334 1.00 0.00 N
|
| 207 |
+
ATOM 206 OD1 ASN A 26 95.073 21.210 -16.763 1.00 0.00 O
|
| 208 |
+
ATOM 207 N TYR A 27 91.215 20.683 -13.241 1.00 0.00 N
|
| 209 |
+
ATOM 208 CA TYR A 27 89.869 20.281 -12.851 1.00 0.00 C
|
| 210 |
+
ATOM 209 C TYR A 27 88.909 21.463 -12.905 1.00 0.00 C
|
| 211 |
+
ATOM 210 CB TYR A 27 89.876 19.678 -11.441 1.00 0.00 C
|
| 212 |
+
ATOM 211 O TYR A 27 89.179 22.517 -12.325 1.00 0.00 O
|
| 213 |
+
ATOM 212 CG TYR A 27 88.652 18.853 -11.129 1.00 0.00 C
|
| 214 |
+
ATOM 213 CD1 TYR A 27 88.514 17.560 -11.629 1.00 0.00 C
|
| 215 |
+
ATOM 214 CD2 TYR A 27 87.632 19.363 -10.334 1.00 0.00 C
|
| 216 |
+
ATOM 215 CE1 TYR A 27 87.388 16.795 -11.346 1.00 0.00 C
|
| 217 |
+
ATOM 216 CE2 TYR A 27 86.500 18.607 -10.044 1.00 0.00 C
|
| 218 |
+
ATOM 217 OH TYR A 27 85.269 16.573 -10.269 1.00 0.00 O
|
| 219 |
+
ATOM 218 CZ TYR A 27 86.387 17.326 -10.553 1.00 0.00 C
|
| 220 |
+
ATOM 219 N LYS A 28 87.803 21.502 -13.682 1.00 0.00 N
|
| 221 |
+
ATOM 220 CA LYS A 28 86.865 22.577 -13.987 1.00 0.00 C
|
| 222 |
+
ATOM 221 C LYS A 28 85.554 22.396 -13.227 1.00 0.00 C
|
| 223 |
+
ATOM 222 CB LYS A 28 86.593 22.642 -15.491 1.00 0.00 C
|
| 224 |
+
ATOM 223 O LYS A 28 84.632 23.202 -13.368 1.00 0.00 O
|
| 225 |
+
ATOM 224 CG LYS A 28 87.798 23.061 -16.320 1.00 0.00 C
|
| 226 |
+
ATOM 225 CD LYS A 28 87.387 23.508 -17.718 1.00 0.00 C
|
| 227 |
+
ATOM 226 CE LYS A 28 88.590 23.951 -18.540 1.00 0.00 C
|
| 228 |
+
ATOM 227 NZ LYS A 28 88.194 24.370 -19.917 1.00 0.00 N
|
| 229 |
+
ATOM 228 N ASN A 29 85.356 21.397 -12.402 1.00 0.00 N
|
| 230 |
+
ATOM 229 CA ASN A 29 84.085 21.091 -11.755 1.00 0.00 C
|
| 231 |
+
ATOM 230 C ASN A 29 83.922 21.860 -10.447 1.00 0.00 C
|
| 232 |
+
ATOM 231 CB ASN A 29 83.958 19.587 -11.505 1.00 0.00 C
|
| 233 |
+
ATOM 232 O ASN A 29 84.812 21.842 -9.595 1.00 0.00 O
|
| 234 |
+
ATOM 233 CG ASN A 29 82.548 19.174 -11.130 1.00 0.00 C
|
| 235 |
+
ATOM 234 ND2 ASN A 29 82.200 17.926 -11.418 1.00 0.00 N
|
| 236 |
+
ATOM 235 OD1 ASN A 29 81.779 19.971 -10.588 1.00 0.00 O
|
| 237 |
+
ATOM 236 N PRO A 30 82.854 22.667 -10.212 1.00 0.00 N
|
| 238 |
+
ATOM 237 CA PRO A 30 82.607 23.512 -9.042 1.00 0.00 C
|
| 239 |
+
ATOM 238 C PRO A 30 82.666 22.736 -7.729 1.00 0.00 C
|
| 240 |
+
ATOM 239 CB PRO A 30 81.197 24.056 -9.291 1.00 0.00 C
|
| 241 |
+
ATOM 240 O PRO A 30 82.948 23.315 -6.677 1.00 0.00 O
|
| 242 |
+
ATOM 241 CG PRO A 30 80.766 23.424 -10.575 1.00 0.00 C
|
| 243 |
+
ATOM 242 CD PRO A 30 81.882 22.554 -11.077 1.00 0.00 C
|
| 244 |
+
ATOM 243 N LYS A 31 82.206 21.444 -7.618 1.00 0.00 N
|
| 245 |
+
ATOM 244 CA LYS A 31 82.203 20.709 -6.356 1.00 0.00 C
|
| 246 |
+
ATOM 245 C LYS A 31 83.601 20.659 -5.746 1.00 0.00 C
|
| 247 |
+
ATOM 246 CB LYS A 31 81.671 19.291 -6.563 1.00 0.00 C
|
| 248 |
+
ATOM 247 O LYS A 31 83.749 20.537 -4.529 1.00 0.00 O
|
| 249 |
+
ATOM 248 CG LYS A 31 80.175 19.225 -6.837 1.00 0.00 C
|
| 250 |
+
ATOM 249 CD LYS A 31 79.683 17.785 -6.903 1.00 0.00 C
|
| 251 |
+
ATOM 250 CE LYS A 31 78.194 17.716 -7.219 1.00 0.00 C
|
| 252 |
+
ATOM 251 NZ LYS A 31 77.719 16.306 -7.345 1.00 0.00 N
|
| 253 |
+
ATOM 252 N LEU A 32 84.683 20.773 -6.520 1.00 0.00 N
|
| 254 |
+
ATOM 253 CA LEU A 32 86.032 20.861 -5.971 1.00 0.00 C
|
| 255 |
+
ATOM 254 C LEU A 32 86.284 22.238 -5.367 1.00 0.00 C
|
| 256 |
+
ATOM 255 CB LEU A 32 87.072 20.570 -7.056 1.00 0.00 C
|
| 257 |
+
ATOM 256 O LEU A 32 87.277 22.441 -4.665 1.00 0.00 O
|
| 258 |
+
ATOM 257 CG LEU A 32 87.622 19.143 -7.103 1.00 0.00 C
|
| 259 |
+
ATOM 258 CD1 LEU A 32 87.685 18.647 -8.543 1.00 0.00 C
|
| 260 |
+
ATOM 259 CD2 LEU A 32 88.997 19.077 -6.447 1.00 0.00 C
|
| 261 |
+
ATOM 260 N THR A 33 85.366 23.130 -5.742 1.00 0.00 N
|
| 262 |
+
ATOM 261 CA THR A 33 85.597 24.441 -5.145 1.00 0.00 C
|
| 263 |
+
ATOM 262 C THR A 33 85.784 24.323 -3.636 1.00 0.00 C
|
| 264 |
+
ATOM 263 CB THR A 33 84.435 25.405 -5.447 1.00 0.00 C
|
| 265 |
+
ATOM 264 O THR A 33 86.656 24.977 -3.059 1.00 0.00 O
|
| 266 |
+
ATOM 265 CG2 THR A 33 84.858 26.857 -5.253 1.00 0.00 C
|
| 267 |
+
ATOM 266 OG1 THR A 33 84.009 25.220 -6.803 1.00 0.00 O
|
| 268 |
+
ATOM 267 N ARG A 34 84.971 23.405 -3.081 1.00 0.00 N
|
| 269 |
+
ATOM 268 CA ARG A 34 85.104 23.272 -1.634 1.00 0.00 C
|
| 270 |
+
ATOM 269 C ARG A 34 86.497 22.784 -1.254 1.00 0.00 C
|
| 271 |
+
ATOM 270 CB ARG A 34 84.045 22.315 -1.082 1.00 0.00 C
|
| 272 |
+
ATOM 271 O ARG A 34 87.055 23.211 -0.240 1.00 0.00 O
|
| 273 |
+
ATOM 272 CG ARG A 34 82.703 22.973 -0.805 1.00 0.00 C
|
| 274 |
+
ATOM 273 CD ARG A 34 81.735 22.016 -0.124 1.00 0.00 C
|
| 275 |
+
ATOM 274 NE ARG A 34 80.381 22.561 -0.079 1.00 0.00 N
|
| 276 |
+
ATOM 275 NH1 ARG A 34 79.461 20.736 0.998 1.00 0.00 N
|
| 277 |
+
ATOM 276 NH2 ARG A 34 78.144 22.528 0.442 1.00 0.00 N
|
| 278 |
+
ATOM 277 CZ ARG A 34 79.331 21.941 0.454 1.00 0.00 C
|
| 279 |
+
ATOM 278 N MET A 35 87.050 21.790 -1.923 1.00 0.00 N
|
| 280 |
+
ATOM 279 CA MET A 35 88.411 21.328 -1.667 1.00 0.00 C
|
| 281 |
+
ATOM 280 C MET A 35 89.411 22.468 -1.826 1.00 0.00 C
|
| 282 |
+
ATOM 281 CB MET A 35 88.776 20.179 -2.608 1.00 0.00 C
|
| 283 |
+
ATOM 282 O MET A 35 90.381 22.560 -1.070 1.00 0.00 O
|
| 284 |
+
ATOM 283 CG MET A 35 88.674 18.805 -1.966 1.00 0.00 C
|
| 285 |
+
ATOM 284 SD MET A 35 89.279 17.467 -3.067 1.00 0.00 S
|
| 286 |
+
ATOM 285 CE MET A 35 90.959 18.065 -3.401 1.00 0.00 C
|
| 287 |
+
ATOM 286 N LEU A 36 89.177 23.250 -2.828 1.00 0.00 N
|
| 288 |
+
ATOM 287 CA LEU A 36 90.095 24.359 -3.070 1.00 0.00 C
|
| 289 |
+
ATOM 288 C LEU A 36 90.019 25.383 -1.944 1.00 0.00 C
|
| 290 |
+
ATOM 289 CB LEU A 36 89.780 25.032 -4.409 1.00 0.00 C
|
| 291 |
+
ATOM 290 O LEU A 36 90.905 26.230 -1.808 1.00 0.00 O
|
| 292 |
+
ATOM 291 CG LEU A 36 90.033 24.196 -5.664 1.00 0.00 C
|
| 293 |
+
ATOM 292 CD1 LEU A 36 89.578 24.954 -6.907 1.00 0.00 C
|
| 294 |
+
ATOM 293 CD2 LEU A 36 91.507 23.822 -5.770 1.00 0.00 C
|
| 295 |
+
ATOM 294 N THR A 37 88.997 25.195 -1.153 1.00 0.00 N
|
| 296 |
+
ATOM 295 CA THR A 37 88.895 26.161 -0.064 1.00 0.00 C
|
| 297 |
+
ATOM 296 C THR A 37 89.555 25.622 1.202 1.00 0.00 C
|
| 298 |
+
ATOM 297 CB THR A 37 87.426 26.517 0.231 1.00 0.00 C
|
| 299 |
+
ATOM 298 O THR A 37 89.665 26.333 2.202 1.00 0.00 O
|
| 300 |
+
ATOM 299 CG2 THR A 37 86.776 27.202 -0.967 1.00 0.00 C
|
| 301 |
+
ATOM 300 OG1 THR A 37 86.702 25.318 0.532 1.00 0.00 O
|
| 302 |
+
ATOM 301 N PHE A 38 89.874 24.286 1.128 1.00 0.00 N
|
| 303 |
+
ATOM 302 CA PHE A 38 90.543 23.735 2.301 1.00 0.00 C
|
| 304 |
+
ATOM 303 C PHE A 38 91.913 24.375 2.495 1.00 0.00 C
|
| 305 |
+
ATOM 304 CB PHE A 38 90.687 22.215 2.174 1.00 0.00 C
|
| 306 |
+
ATOM 305 O PHE A 38 92.605 24.677 1.521 1.00 0.00 O
|
| 307 |
+
ATOM 306 CG PHE A 38 89.502 21.447 2.692 1.00 0.00 C
|
| 308 |
+
ATOM 307 CD1 PHE A 38 89.325 21.250 4.056 1.00 0.00 C
|
| 309 |
+
ATOM 308 CD2 PHE A 38 88.563 20.921 1.814 1.00 0.00 C
|
| 310 |
+
ATOM 309 CE1 PHE A 38 88.229 20.540 4.539 1.00 0.00 C
|
| 311 |
+
ATOM 310 CE2 PHE A 38 87.465 20.209 2.289 1.00 0.00 C
|
| 312 |
+
ATOM 311 CZ PHE A 38 87.300 20.020 3.651 1.00 0.00 C
|
| 313 |
+
ATOM 312 N LYS A 39 92.162 24.568 3.751 1.00 0.00 N
|
| 314 |
+
ATOM 313 CA LYS A 39 93.455 25.163 4.077 1.00 0.00 C
|
| 315 |
+
ATOM 314 C LYS A 39 94.354 24.162 4.797 1.00 0.00 C
|
| 316 |
+
ATOM 315 CB LYS A 39 93.270 26.415 4.935 1.00 0.00 C
|
| 317 |
+
ATOM 316 O LYS A 39 93.902 23.446 5.693 1.00 0.00 O
|
| 318 |
+
ATOM 317 CG LYS A 39 92.505 27.533 4.243 1.00 0.00 C
|
| 319 |
+
ATOM 318 CD LYS A 39 92.586 28.836 5.029 1.00 0.00 C
|
| 320 |
+
ATOM 319 CE LYS A 39 91.863 29.968 4.314 1.00 0.00 C
|
| 321 |
+
ATOM 320 NZ LYS A 39 91.949 31.250 5.074 1.00 0.00 N
|
| 322 |
+
ATOM 321 N PHE A 40 95.539 24.104 4.284 1.00 0.00 N
|
| 323 |
+
ATOM 322 CA PHE A 40 96.535 23.209 4.860 1.00 0.00 C
|
| 324 |
+
ATOM 323 C PHE A 40 97.543 23.987 5.698 1.00 0.00 C
|
| 325 |
+
ATOM 324 CB PHE A 40 97.260 22.429 3.758 1.00 0.00 C
|
| 326 |
+
ATOM 325 O PHE A 40 97.816 25.157 5.421 1.00 0.00 O
|
| 327 |
+
ATOM 326 CG PHE A 40 96.380 21.449 3.030 1.00 0.00 C
|
| 328 |
+
ATOM 327 CD1 PHE A 40 96.279 20.131 3.460 1.00 0.00 C
|
| 329 |
+
ATOM 328 CD2 PHE A 40 95.655 21.845 1.914 1.00 0.00 C
|
| 330 |
+
ATOM 329 CE1 PHE A 40 95.465 19.222 2.788 1.00 0.00 C
|
| 331 |
+
ATOM 330 CE2 PHE A 40 94.840 20.941 1.237 1.00 0.00 C
|
| 332 |
+
ATOM 331 CZ PHE A 40 94.748 19.630 1.674 1.00 0.00 C
|
| 333 |
+
ATOM 332 N TYR A 41 97.949 23.374 6.709 1.00 0.00 N
|
| 334 |
+
ATOM 333 CA TYR A 41 99.013 23.988 7.495 1.00 0.00 C
|
| 335 |
+
ATOM 334 C TYR A 41 100.383 23.533 7.007 1.00 0.00 C
|
| 336 |
+
ATOM 335 CB TYR A 41 98.849 23.648 8.979 1.00 0.00 C
|
| 337 |
+
ATOM 336 O TYR A 41 100.617 22.337 6.818 1.00 0.00 O
|
| 338 |
+
ATOM 337 CG TYR A 41 97.582 24.193 9.591 1.00 0.00 C
|
| 339 |
+
ATOM 338 CD1 TYR A 41 97.521 25.502 10.065 1.00 0.00 C
|
| 340 |
+
ATOM 339 CD2 TYR A 41 96.444 23.401 9.699 1.00 0.00 C
|
| 341 |
+
ATOM 340 CE1 TYR A 41 96.356 26.008 10.630 1.00 0.00 C
|
| 342 |
+
ATOM 341 CE2 TYR A 41 95.273 23.897 10.263 1.00 0.00 C
|
| 343 |
+
ATOM 342 OH TYR A 41 94.082 25.696 11.284 1.00 0.00 O
|
| 344 |
+
ATOM 343 CZ TYR A 41 95.239 25.200 10.725 1.00 0.00 C
|
| 345 |
+
ATOM 344 N MET A 42 101.209 24.477 6.815 1.00 0.00 N
|
| 346 |
+
ATOM 345 CA MET A 42 102.558 24.170 6.349 1.00 0.00 C
|
| 347 |
+
ATOM 346 C MET A 42 103.498 23.926 7.526 1.00 0.00 C
|
| 348 |
+
ATOM 347 CB MET A 42 103.099 25.305 5.477 1.00 0.00 C
|
| 349 |
+
ATOM 348 O MET A 42 103.530 24.712 8.474 1.00 0.00 O
|
| 350 |
+
ATOM 349 CG MET A 42 102.364 25.465 4.156 1.00 0.00 C
|
| 351 |
+
ATOM 350 SD MET A 42 102.455 23.958 3.114 1.00 0.00 S
|
| 352 |
+
ATOM 351 CE MET A 42 104.243 23.883 2.817 1.00 0.00 C
|
| 353 |
+
ATOM 352 N PRO A 43 104.180 22.820 7.490 1.00 0.00 N
|
| 354 |
+
ATOM 353 CA PRO A 43 105.168 22.681 8.562 1.00 0.00 C
|
| 355 |
+
ATOM 354 C PRO A 43 106.277 23.729 8.482 1.00 0.00 C
|
| 356 |
+
ATOM 355 CB PRO A 43 105.730 21.274 8.346 1.00 0.00 C
|
| 357 |
+
ATOM 356 O PRO A 43 106.672 24.133 7.385 1.00 0.00 O
|
| 358 |
+
ATOM 357 CG PRO A 43 105.386 20.939 6.931 1.00 0.00 C
|
| 359 |
+
ATOM 358 CD PRO A 43 104.231 21.799 6.504 1.00 0.00 C
|
| 360 |
+
ATOM 359 N LYS A 44 106.716 24.104 9.699 1.00 0.00 N
|
| 361 |
+
ATOM 360 CA LYS A 44 107.894 24.964 9.791 1.00 0.00 C
|
| 362 |
+
ATOM 361 C LYS A 44 109.162 24.201 9.417 1.00 0.00 C
|
| 363 |
+
ATOM 362 CB LYS A 44 108.027 25.543 11.200 1.00 0.00 C
|
| 364 |
+
ATOM 363 O LYS A 44 109.394 23.095 9.909 1.00 0.00 O
|
| 365 |
+
ATOM 364 CG LYS A 44 106.960 26.570 11.551 1.00 0.00 C
|
| 366 |
+
ATOM 365 CD LYS A 44 107.216 27.199 12.914 1.00 0.00 C
|
| 367 |
+
ATOM 366 CE LYS A 44 106.117 28.181 13.293 1.00 0.00 C
|
| 368 |
+
ATOM 367 NZ LYS A 44 106.290 28.697 14.684 1.00 0.00 N
|
| 369 |
+
ATOM 368 N LYS A 45 109.857 24.716 8.481 1.00 0.00 N
|
| 370 |
+
ATOM 369 CA LYS A 45 111.164 24.201 8.084 1.00 0.00 C
|
| 371 |
+
ATOM 370 C LYS A 45 111.090 22.717 7.740 1.00 0.00 C
|
| 372 |
+
ATOM 371 CB LYS A 45 112.191 24.431 9.193 1.00 0.00 C
|
| 373 |
+
ATOM 372 O LYS A 45 111.747 21.892 8.378 1.00 0.00 O
|
| 374 |
+
ATOM 373 CG LYS A 45 112.446 25.898 9.508 1.00 0.00 C
|
| 375 |
+
ATOM 374 CD LYS A 45 113.507 26.063 10.588 1.00 0.00 C
|
| 376 |
+
ATOM 375 CE LYS A 45 113.727 27.528 10.938 1.00 0.00 C
|
| 377 |
+
ATOM 376 NZ LYS A 45 114.732 27.692 12.031 1.00 0.00 N
|
| 378 |
+
ATOM 377 N ALA A 46 110.481 22.317 6.727 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA ALA A 46 110.479 20.943 6.232 1.00 0.00 C
|
| 380 |
+
ATOM 379 C ALA A 46 111.730 20.656 5.407 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB ALA A 46 109.225 20.678 5.402 1.00 0.00 C
|
| 382 |
+
ATOM 381 O ALA A 46 111.722 20.805 4.183 1.00 0.00 O
|
| 383 |
+
ATOM 382 N THR A 47 112.819 20.381 6.045 1.00 0.00 N
|
| 384 |
+
ATOM 383 CA THR A 47 114.115 20.236 5.392 1.00 0.00 C
|
| 385 |
+
ATOM 384 C THR A 47 114.641 18.812 5.544 1.00 0.00 C
|
| 386 |
+
ATOM 385 CB THR A 47 115.143 21.229 5.964 1.00 0.00 C
|
| 387 |
+
ATOM 386 O THR A 47 115.652 18.450 4.939 1.00 0.00 O
|
| 388 |
+
ATOM 387 CG2 THR A 47 114.747 22.669 5.657 1.00 0.00 C
|
| 389 |
+
ATOM 388 OG1 THR A 47 115.224 21.060 7.385 1.00 0.00 O
|
| 390 |
+
ATOM 389 N GLU A 48 114.003 18.036 6.279 1.00 0.00 N
|
| 391 |
+
ATOM 390 CA GLU A 48 114.428 16.663 6.541 1.00 0.00 C
|
| 392 |
+
ATOM 391 C GLU A 48 113.347 15.665 6.136 1.00 0.00 C
|
| 393 |
+
ATOM 392 CB GLU A 48 114.782 16.483 8.019 1.00 0.00 C
|
| 394 |
+
ATOM 393 O GLU A 48 112.158 15.991 6.142 1.00 0.00 O
|
| 395 |
+
ATOM 394 CG GLU A 48 115.891 17.406 8.502 1.00 0.00 C
|
| 396 |
+
ATOM 395 CD GLU A 48 116.197 17.254 9.984 1.00 0.00 C
|
| 397 |
+
ATOM 396 OE1 GLU A 48 115.460 16.521 10.683 1.00 0.00 O
|
| 398 |
+
ATOM 397 OE2 GLU A 48 117.179 17.873 10.450 1.00 0.00 O
|
| 399 |
+
ATOM 398 N LEU A 49 113.878 14.428 5.847 1.00 0.00 N
|
| 400 |
+
ATOM 399 CA LEU A 49 112.996 13.372 5.364 1.00 0.00 C
|
| 401 |
+
ATOM 400 C LEU A 49 111.875 13.102 6.362 1.00 0.00 C
|
| 402 |
+
ATOM 401 CB LEU A 49 113.787 12.086 5.108 1.00 0.00 C
|
| 403 |
+
ATOM 402 O LEU A 49 110.742 12.819 5.967 1.00 0.00 O
|
| 404 |
+
ATOM 403 CG LEU A 49 113.028 10.946 4.428 1.00 0.00 C
|
| 405 |
+
ATOM 404 CD1 LEU A 49 112.513 11.393 3.063 1.00 0.00 C
|
| 406 |
+
ATOM 405 CD2 LEU A 49 113.918 9.716 4.292 1.00 0.00 C
|
| 407 |
+
ATOM 406 N LYS A 50 112.039 13.228 7.613 1.00 0.00 N
|
| 408 |
+
ATOM 407 CA LYS A 50 111.057 12.942 8.655 1.00 0.00 C
|
| 409 |
+
ATOM 408 C LYS A 50 109.864 13.889 8.561 1.00 0.00 C
|
| 410 |
+
ATOM 409 CB LYS A 50 111.699 13.042 10.039 1.00 0.00 C
|
| 411 |
+
ATOM 410 O LYS A 50 108.777 13.577 9.051 1.00 0.00 O
|
| 412 |
+
ATOM 411 CG LYS A 50 112.218 14.431 10.383 1.00 0.00 C
|
| 413 |
+
ATOM 412 CD LYS A 50 112.899 14.452 11.745 1.00 0.00 C
|
| 414 |
+
ATOM 413 CE LYS A 50 113.457 15.832 12.069 1.00 0.00 C
|
| 415 |
+
ATOM 414 NZ LYS A 50 114.024 15.888 13.450 1.00 0.00 N
|
| 416 |
+
ATOM 415 N HIS A 51 110.021 15.018 8.031 1.00 0.00 N
|
| 417 |
+
ATOM 416 CA HIS A 51 108.944 15.992 7.893 1.00 0.00 C
|
| 418 |
+
ATOM 417 C HIS A 51 107.856 15.483 6.953 1.00 0.00 C
|
| 419 |
+
ATOM 418 CB HIS A 51 109.491 17.329 7.388 1.00 0.00 C
|
| 420 |
+
ATOM 419 O HIS A 51 106.757 16.039 6.909 1.00 0.00 O
|
| 421 |
+
ATOM 420 CG HIS A 51 110.336 18.049 8.389 1.00 0.00 C
|
| 422 |
+
ATOM 421 CD2 HIS A 51 110.015 18.632 9.568 1.00 0.00 C
|
| 423 |
+
ATOM 422 ND1 HIS A 51 111.691 18.234 8.224 1.00 0.00 N
|
| 424 |
+
ATOM 423 CE1 HIS A 51 112.168 18.902 9.261 1.00 0.00 C
|
| 425 |
+
ATOM 424 NE2 HIS A 51 111.170 19.155 10.092 1.00 0.00 N
|
| 426 |
+
ATOM 425 N LEU A 52 108.177 14.389 6.243 1.00 0.00 N
|
| 427 |
+
ATOM 426 CA LEU A 52 107.156 13.793 5.387 1.00 0.00 C
|
| 428 |
+
ATOM 427 C LEU A 52 105.965 13.318 6.212 1.00 0.00 C
|
| 429 |
+
ATOM 428 CB LEU A 52 107.741 12.623 4.592 1.00 0.00 C
|
| 430 |
+
ATOM 429 O LEU A 52 104.850 13.211 5.696 1.00 0.00 O
|
| 431 |
+
ATOM 430 CG LEU A 52 108.556 12.987 3.350 1.00 0.00 C
|
| 432 |
+
ATOM 431 CD1 LEU A 52 109.178 11.736 2.738 1.00 0.00 C
|
| 433 |
+
ATOM 432 CD2 LEU A 52 107.685 13.711 2.330 1.00 0.00 C
|
| 434 |
+
ATOM 433 N GLN A 53 106.203 13.094 7.474 1.00 0.00 N
|
| 435 |
+
ATOM 434 CA GLN A 53 105.111 12.717 8.366 1.00 0.00 C
|
| 436 |
+
ATOM 435 C GLN A 53 104.068 13.828 8.458 1.00 0.00 C
|
| 437 |
+
ATOM 436 CB GLN A 53 105.645 12.382 9.759 1.00 0.00 C
|
| 438 |
+
ATOM 437 O GLN A 53 102.880 13.556 8.642 1.00 0.00 O
|
| 439 |
+
ATOM 438 CG GLN A 53 104.584 11.852 10.714 1.00 0.00 C
|
| 440 |
+
ATOM 439 CD GLN A 53 105.167 11.357 12.024 1.00 0.00 C
|
| 441 |
+
ATOM 440 NE2 GLN A 53 104.303 11.115 13.004 1.00 0.00 N
|
| 442 |
+
ATOM 441 OE1 GLN A 53 106.384 11.194 12.155 1.00 0.00 O
|
| 443 |
+
ATOM 442 N CYS A 54 104.519 14.987 8.357 1.00 0.00 N
|
| 444 |
+
ATOM 443 CA CYS A 54 103.597 16.115 8.427 1.00 0.00 C
|
| 445 |
+
ATOM 444 C CYS A 54 102.694 16.159 7.199 1.00 0.00 C
|
| 446 |
+
ATOM 445 CB CYS A 54 104.366 17.430 8.553 1.00 0.00 C
|
| 447 |
+
ATOM 446 O CYS A 54 101.527 16.543 7.295 1.00 0.00 O
|
| 448 |
+
ATOM 447 SG CYS A 54 105.512 17.472 9.949 1.00 0.00 S
|
| 449 |
+
ATOM 448 N LEU A 55 103.235 15.800 6.108 1.00 0.00 N
|
| 450 |
+
ATOM 449 CA LEU A 55 102.432 15.697 4.895 1.00 0.00 C
|
| 451 |
+
ATOM 450 C LEU A 55 101.313 14.676 5.070 1.00 0.00 C
|
| 452 |
+
ATOM 451 CB LEU A 55 103.310 15.309 3.702 1.00 0.00 C
|
| 453 |
+
ATOM 452 O LEU A 55 100.157 14.953 4.743 1.00 0.00 O
|
| 454 |
+
ATOM 453 CG LEU A 55 102.585 15.069 2.376 1.00 0.00 C
|
| 455 |
+
ATOM 454 CD1 LEU A 55 101.776 16.301 1.983 1.00 0.00 C
|
| 456 |
+
ATOM 455 CD2 LEU A 55 103.581 14.704 1.281 1.00 0.00 C
|
| 457 |
+
ATOM 456 N GLU A 56 101.686 13.535 5.594 1.00 0.00 N
|
| 458 |
+
ATOM 457 CA GLU A 56 100.692 12.493 5.833 1.00 0.00 C
|
| 459 |
+
ATOM 458 C GLU A 56 99.560 13.004 6.720 1.00 0.00 C
|
| 460 |
+
ATOM 459 CB GLU A 56 101.344 11.263 6.468 1.00 0.00 C
|
| 461 |
+
ATOM 460 O GLU A 56 98.384 12.783 6.424 1.00 0.00 O
|
| 462 |
+
ATOM 461 CG GLU A 56 100.405 10.073 6.607 1.00 0.00 C
|
| 463 |
+
ATOM 462 CD GLU A 56 100.972 8.959 7.474 1.00 0.00 C
|
| 464 |
+
ATOM 463 OE1 GLU A 56 102.125 9.085 7.945 1.00 0.00 O
|
| 465 |
+
ATOM 464 OE2 GLU A 56 100.259 7.953 7.681 1.00 0.00 O
|
| 466 |
+
ATOM 465 N GLU A 57 99.856 13.729 7.765 1.00 0.00 N
|
| 467 |
+
ATOM 466 CA GLU A 57 98.878 14.230 8.727 1.00 0.00 C
|
| 468 |
+
ATOM 467 C GLU A 57 97.933 15.238 8.078 1.00 0.00 C
|
| 469 |
+
ATOM 468 CB GLU A 57 99.581 14.866 9.928 1.00 0.00 C
|
| 470 |
+
ATOM 469 O GLU A 57 96.725 15.208 8.322 1.00 0.00 O
|
| 471 |
+
ATOM 470 CG GLU A 57 100.226 13.857 10.868 1.00 0.00 C
|
| 472 |
+
ATOM 471 CD GLU A 57 100.870 14.498 12.087 1.00 0.00 C
|
| 473 |
+
ATOM 472 OE1 GLU A 57 100.633 15.702 12.335 1.00 0.00 O
|
| 474 |
+
ATOM 473 OE2 GLU A 57 101.618 13.791 12.798 1.00 0.00 O
|
| 475 |
+
ATOM 474 N GLU A 58 98.507 16.056 7.240 1.00 0.00 N
|
| 476 |
+
ATOM 475 CA GLU A 58 97.707 17.103 6.612 1.00 0.00 C
|
| 477 |
+
ATOM 476 C GLU A 58 96.813 16.531 5.516 1.00 0.00 C
|
| 478 |
+
ATOM 477 CB GLU A 58 98.609 18.197 6.036 1.00 0.00 C
|
| 479 |
+
ATOM 478 O GLU A 58 95.746 17.077 5.230 1.00 0.00 O
|
| 480 |
+
ATOM 479 CG GLU A 58 99.232 19.100 7.091 1.00 0.00 C
|
| 481 |
+
ATOM 480 CD GLU A 58 98.205 19.900 7.877 1.00 0.00 C
|
| 482 |
+
ATOM 481 OE1 GLU A 58 97.290 20.487 7.257 1.00 0.00 O
|
| 483 |
+
ATOM 482 OE2 GLU A 58 98.318 19.942 9.122 1.00 0.00 O
|
| 484 |
+
ATOM 483 N LEU A 59 97.304 15.452 4.917 1.00 0.00 N
|
| 485 |
+
ATOM 484 CA LEU A 59 96.569 14.927 3.772 1.00 0.00 C
|
| 486 |
+
ATOM 485 C LEU A 59 95.424 14.028 4.226 1.00 0.00 C
|
| 487 |
+
ATOM 486 CB LEU A 59 97.507 14.149 2.844 1.00 0.00 C
|
| 488 |
+
ATOM 487 O LEU A 59 94.544 13.687 3.433 1.00 0.00 O
|
| 489 |
+
ATOM 488 CG LEU A 59 98.452 14.985 1.980 1.00 0.00 C
|
| 490 |
+
ATOM 489 CD1 LEU A 59 99.355 14.077 1.152 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD2 LEU A 59 97.661 15.926 1.079 1.00 0.00 C
|
| 492 |
+
ATOM 491 N LYS A 60 95.377 13.605 5.453 1.00 0.00 N
|
| 493 |
+
ATOM 492 CA LYS A 60 94.345 12.703 5.955 1.00 0.00 C
|
| 494 |
+
ATOM 493 C LYS A 60 92.950 13.274 5.713 1.00 0.00 C
|
| 495 |
+
ATOM 494 CB LYS A 60 94.547 12.431 7.447 1.00 0.00 C
|
| 496 |
+
ATOM 495 O LYS A 60 92.058 12.569 5.239 1.00 0.00 O
|
| 497 |
+
ATOM 496 CG LYS A 60 95.600 11.374 7.744 1.00 0.00 C
|
| 498 |
+
ATOM 497 CD LYS A 60 95.737 11.127 9.242 1.00 0.00 C
|
| 499 |
+
ATOM 498 CE LYS A 60 96.790 10.069 9.541 1.00 0.00 C
|
| 500 |
+
ATOM 499 NZ LYS A 60 96.980 9.877 11.010 1.00 0.00 N
|
| 501 |
+
ATOM 500 N PRO A 61 92.790 14.515 6.017 1.00 0.00 N
|
| 502 |
+
ATOM 501 CA PRO A 61 91.449 15.040 5.752 1.00 0.00 C
|
| 503 |
+
ATOM 502 C PRO A 61 91.129 15.115 4.260 1.00 0.00 C
|
| 504 |
+
ATOM 503 CB PRO A 61 91.488 16.438 6.373 1.00 0.00 C
|
| 505 |
+
ATOM 504 O PRO A 61 89.965 14.998 3.868 1.00 0.00 O
|
| 506 |
+
ATOM 505 CG PRO A 61 92.655 16.409 7.306 1.00 0.00 C
|
| 507 |
+
ATOM 506 CD PRO A 61 93.656 15.416 6.787 1.00 0.00 C
|
| 508 |
+
ATOM 507 N LEU A 62 92.201 15.361 3.467 1.00 0.00 N
|
| 509 |
+
ATOM 508 CA LEU A 62 92.017 15.439 2.023 1.00 0.00 C
|
| 510 |
+
ATOM 509 C LEU A 62 91.504 14.115 1.466 1.00 0.00 C
|
| 511 |
+
ATOM 510 CB LEU A 62 93.330 15.820 1.334 1.00 0.00 C
|
| 512 |
+
ATOM 511 O LEU A 62 90.678 14.100 0.549 1.00 0.00 O
|
| 513 |
+
ATOM 512 CG LEU A 62 93.256 16.085 -0.170 1.00 0.00 C
|
| 514 |
+
ATOM 513 CD1 LEU A 62 92.365 17.291 -0.452 1.00 0.00 C
|
| 515 |
+
ATOM 514 CD2 LEU A 62 94.652 16.300 -0.745 1.00 0.00 C
|
| 516 |
+
ATOM 515 N GLU A 63 92.133 13.078 1.989 1.00 0.00 N
|
| 517 |
+
ATOM 516 CA GLU A 63 91.648 11.771 1.557 1.00 0.00 C
|
| 518 |
+
ATOM 517 C GLU A 63 90.129 11.682 1.673 1.00 0.00 C
|
| 519 |
+
ATOM 518 CB GLU A 63 92.304 10.656 2.377 1.00 0.00 C
|
| 520 |
+
ATOM 519 O GLU A 63 89.460 11.183 0.766 1.00 0.00 O
|
| 521 |
+
ATOM 520 CG GLU A 63 91.937 9.254 1.911 1.00 0.00 C
|
| 522 |
+
ATOM 521 CD GLU A 63 92.566 8.158 2.755 1.00 0.00 C
|
| 523 |
+
ATOM 522 OE1 GLU A 63 93.141 8.470 3.824 1.00 0.00 O
|
| 524 |
+
ATOM 523 OE2 GLU A 63 92.483 6.979 2.347 1.00 0.00 O
|
| 525 |
+
ATOM 524 N GLU A 64 89.616 12.113 2.832 1.00 0.00 N
|
| 526 |
+
ATOM 525 CA GLU A 64 88.174 12.019 3.045 1.00 0.00 C
|
| 527 |
+
ATOM 526 C GLU A 64 87.409 12.848 2.018 1.00 0.00 C
|
| 528 |
+
ATOM 527 CB GLU A 64 87.810 12.469 4.462 1.00 0.00 C
|
| 529 |
+
ATOM 528 O GLU A 64 86.393 12.400 1.484 1.00 0.00 O
|
| 530 |
+
ATOM 529 CG GLU A 64 88.196 11.470 5.543 1.00 0.00 C
|
| 531 |
+
ATOM 530 CD GLU A 64 87.733 11.881 6.932 1.00 0.00 C
|
| 532 |
+
ATOM 531 OE1 GLU A 64 87.060 12.928 7.063 1.00 0.00 O
|
| 533 |
+
ATOM 532 OE2 GLU A 64 88.047 11.149 7.897 1.00 0.00 O
|
| 534 |
+
ATOM 533 N VAL A 65 87.944 14.025 1.777 1.00 0.00 N
|
| 535 |
+
ATOM 534 CA VAL A 65 87.286 14.961 0.871 1.00 0.00 C
|
| 536 |
+
ATOM 535 C VAL A 65 87.367 14.438 -0.561 1.00 0.00 C
|
| 537 |
+
ATOM 536 CB VAL A 65 87.912 16.371 0.960 1.00 0.00 C
|
| 538 |
+
ATOM 537 O VAL A 65 86.382 14.487 -1.302 1.00 0.00 O
|
| 539 |
+
ATOM 538 CG1 VAL A 65 87.340 17.285 -0.124 1.00 0.00 C
|
| 540 |
+
ATOM 539 CG2 VAL A 65 87.681 16.971 2.345 1.00 0.00 C
|
| 541 |
+
ATOM 540 N LEU A 66 88.597 13.912 -0.879 1.00 0.00 N
|
| 542 |
+
ATOM 541 CA LEU A 66 88.812 13.442 -2.243 1.00 0.00 C
|
| 543 |
+
ATOM 542 C LEU A 66 87.966 12.208 -2.533 1.00 0.00 C
|
| 544 |
+
ATOM 543 CB LEU A 66 90.292 13.128 -2.476 1.00 0.00 C
|
| 545 |
+
ATOM 544 O LEU A 66 87.473 12.035 -3.651 1.00 0.00 O
|
| 546 |
+
ATOM 545 CG LEU A 66 91.234 14.328 -2.570 1.00 0.00 C
|
| 547 |
+
ATOM 546 CD1 LEU A 66 92.686 13.863 -2.598 1.00 0.00 C
|
| 548 |
+
ATOM 547 CD2 LEU A 66 90.911 15.165 -3.803 1.00 0.00 C
|
| 549 |
+
ATOM 548 N ASN A 67 87.920 11.370 -1.565 1.00 0.00 N
|
| 550 |
+
ATOM 549 CA ASN A 67 87.023 10.228 -1.714 1.00 0.00 C
|
| 551 |
+
ATOM 550 C ASN A 67 85.600 10.673 -2.042 1.00 0.00 C
|
| 552 |
+
ATOM 551 CB ASN A 67 87.033 9.368 -0.449 1.00 0.00 C
|
| 553 |
+
ATOM 552 O ASN A 67 84.910 10.027 -2.833 1.00 0.00 O
|
| 554 |
+
ATOM 553 CG ASN A 67 88.250 8.467 -0.366 1.00 0.00 C
|
| 555 |
+
ATOM 554 ND2 ASN A 67 88.581 8.029 0.843 1.00 0.00 N
|
| 556 |
+
ATOM 555 OD1 ASN A 67 88.887 8.168 -1.379 1.00 0.00 O
|
| 557 |
+
ATOM 556 N LEU A 68 85.251 11.798 -1.473 1.00 0.00 N
|
| 558 |
+
ATOM 557 CA LEU A 68 83.906 12.309 -1.713 1.00 0.00 C
|
| 559 |
+
ATOM 558 C LEU A 68 83.793 12.910 -3.110 1.00 0.00 C
|
| 560 |
+
ATOM 559 CB LEU A 68 83.537 13.358 -0.661 1.00 0.00 C
|
| 561 |
+
ATOM 560 O LEU A 68 82.723 12.871 -3.722 1.00 0.00 O
|
| 562 |
+
ATOM 561 CG LEU A 68 83.289 12.840 0.757 1.00 0.00 C
|
| 563 |
+
ATOM 562 CD1 LEU A 68 83.205 14.004 1.739 1.00 0.00 C
|
| 564 |
+
ATOM 563 CD2 LEU A 68 82.020 11.998 0.805 1.00 0.00 C
|
| 565 |
+
ATOM 564 N ALA A 69 84.983 13.473 -3.580 1.00 0.00 N
|
| 566 |
+
ATOM 565 CA ALA A 69 85.009 14.183 -4.857 1.00 0.00 C
|
| 567 |
+
ATOM 566 C ALA A 69 85.256 13.221 -6.015 1.00 0.00 C
|
| 568 |
+
ATOM 567 CB ALA A 69 86.077 15.274 -4.837 1.00 0.00 C
|
| 569 |
+
ATOM 568 O ALA A 69 85.192 13.615 -7.182 1.00 0.00 O
|
| 570 |
+
ATOM 569 N GLN A 70 85.740 11.949 -5.682 1.00 0.00 N
|
| 571 |
+
ATOM 570 CA GLN A 70 86.014 11.032 -6.783 1.00 0.00 C
|
| 572 |
+
ATOM 571 C GLN A 70 84.920 11.103 -7.844 1.00 0.00 C
|
| 573 |
+
ATOM 572 CB GLN A 70 86.154 9.600 -6.267 1.00 0.00 C
|
| 574 |
+
ATOM 573 O GLN A 70 83.750 10.842 -7.554 1.00 0.00 O
|
| 575 |
+
ATOM 574 CG GLN A 70 87.571 9.232 -5.850 1.00 0.00 C
|
| 576 |
+
ATOM 575 CD GLN A 70 87.709 7.772 -5.461 1.00 0.00 C
|
| 577 |
+
ATOM 576 NE2 GLN A 70 88.920 7.367 -5.094 1.00 0.00 N
|
| 578 |
+
ATOM 577 OE1 GLN A 70 86.734 7.015 -5.488 1.00 0.00 O
|
| 579 |
+
ATOM 578 N SER A 71 85.100 12.127 -8.687 1.00 0.00 N
|
| 580 |
+
ATOM 579 CA SER A 71 84.590 12.153 -10.055 1.00 0.00 C
|
| 581 |
+
ATOM 580 C SER A 71 85.359 11.188 -10.950 1.00 0.00 C
|
| 582 |
+
ATOM 581 CB SER A 71 84.669 13.568 -10.630 1.00 0.00 C
|
| 583 |
+
ATOM 582 O SER A 71 86.487 10.807 -10.635 1.00 0.00 O
|
| 584 |
+
ATOM 583 OG SER A 71 85.939 13.804 -11.210 1.00 0.00 O
|
| 585 |
+
ATOM 584 N LYS A 72 84.681 10.221 -11.571 1.00 0.00 N
|
| 586 |
+
ATOM 585 CA LYS A 72 85.134 9.297 -12.606 1.00 0.00 C
|
| 587 |
+
ATOM 586 C LYS A 72 86.404 9.807 -13.281 1.00 0.00 C
|
| 588 |
+
ATOM 587 CB LYS A 72 84.036 9.082 -13.650 1.00 0.00 C
|
| 589 |
+
ATOM 588 O LYS A 72 87.188 9.020 -13.816 1.00 0.00 O
|
| 590 |
+
ATOM 589 CG LYS A 72 82.899 8.189 -13.177 1.00 0.00 C
|
| 591 |
+
ATOM 590 CD LYS A 72 81.984 7.792 -14.328 1.00 0.00 C
|
| 592 |
+
ATOM 591 CE LYS A 72 80.828 6.922 -13.851 1.00 0.00 C
|
| 593 |
+
ATOM 592 NZ LYS A 72 79.932 6.525 -14.977 1.00 0.00 N
|
| 594 |
+
ATOM 593 N ASN A 73 86.862 11.057 -13.030 1.00 0.00 N
|
| 595 |
+
ATOM 594 CA ASN A 73 87.978 11.626 -13.778 1.00 0.00 C
|
| 596 |
+
ATOM 595 C ASN A 73 89.180 11.891 -12.877 1.00 0.00 C
|
| 597 |
+
ATOM 596 CB ASN A 73 87.549 12.915 -14.484 1.00 0.00 C
|
| 598 |
+
ATOM 597 O ASN A 73 90.214 12.376 -13.341 1.00 0.00 O
|
| 599 |
+
ATOM 598 CG ASN A 73 86.758 12.651 -15.750 1.00 0.00 C
|
| 600 |
+
ATOM 599 ND2 ASN A 73 86.023 13.658 -16.210 1.00 0.00 N
|
| 601 |
+
ATOM 600 OD1 ASN A 73 86.806 11.553 -16.310 1.00 0.00 O
|
| 602 |
+
ATOM 601 N PHE A 74 89.240 11.714 -11.544 1.00 0.00 N
|
| 603 |
+
ATOM 602 CA PHE A 74 90.498 11.762 -10.806 1.00 0.00 C
|
| 604 |
+
ATOM 603 C PHE A 74 91.145 10.383 -10.748 1.00 0.00 C
|
| 605 |
+
ATOM 604 CB PHE A 74 90.270 12.294 -9.388 1.00 0.00 C
|
| 606 |
+
ATOM 605 O PHE A 74 90.662 9.494 -10.045 1.00 0.00 O
|
| 607 |
+
ATOM 606 CG PHE A 74 90.896 13.639 -9.136 1.00 0.00 C
|
| 608 |
+
ATOM 607 CD1 PHE A 74 92.221 13.739 -8.727 1.00 0.00 C
|
| 609 |
+
ATOM 608 CD2 PHE A 74 90.160 14.804 -9.309 1.00 0.00 C
|
| 610 |
+
ATOM 609 CE1 PHE A 74 92.803 14.984 -8.494 1.00 0.00 C
|
| 611 |
+
ATOM 610 CE2 PHE A 74 90.735 16.051 -9.078 1.00 0.00 C
|
| 612 |
+
ATOM 611 CZ PHE A 74 92.056 16.139 -8.669 1.00 0.00 C
|
| 613 |
+
ATOM 612 N HIS A 75 91.733 9.921 -11.840 1.00 0.00 N
|
| 614 |
+
ATOM 613 CA HIS A 75 92.442 8.647 -11.896 1.00 0.00 C
|
| 615 |
+
ATOM 614 C HIS A 75 93.445 8.524 -10.753 1.00 0.00 C
|
| 616 |
+
ATOM 615 CB HIS A 75 93.155 8.489 -13.240 1.00 0.00 C
|
| 617 |
+
ATOM 616 O HIS A 75 93.930 7.428 -10.463 1.00 0.00 O
|
| 618 |
+
ATOM 617 CG HIS A 75 92.225 8.264 -14.390 1.00 0.00 C
|
| 619 |
+
ATOM 618 CD2 HIS A 75 91.959 9.023 -15.479 1.00 0.00 C
|
| 620 |
+
ATOM 619 ND1 HIS A 75 91.435 7.140 -14.498 1.00 0.00 N
|
| 621 |
+
ATOM 620 CE1 HIS A 75 90.721 7.218 -15.609 1.00 0.00 C
|
| 622 |
+
ATOM 621 NE2 HIS A 75 91.020 8.350 -16.222 1.00 0.00 N
|
| 623 |
+
ATOM 622 N LEU A 76 93.670 9.548 -10.072 1.00 0.00 N
|
| 624 |
+
ATOM 623 CA LEU A 76 94.586 9.320 -8.960 1.00 0.00 C
|
| 625 |
+
ATOM 624 C LEU A 76 93.828 9.236 -7.639 1.00 0.00 C
|
| 626 |
+
ATOM 625 CB LEU A 76 95.633 10.435 -8.890 1.00 0.00 C
|
| 627 |
+
ATOM 626 O LEU A 76 92.998 10.098 -7.338 1.00 0.00 O
|
| 628 |
+
ATOM 627 CG LEU A 76 97.029 10.086 -9.409 1.00 0.00 C
|
| 629 |
+
ATOM 628 CD1 LEU A 76 97.543 11.187 -10.330 1.00 0.00 C
|
| 630 |
+
ATOM 629 CD2 LEU A 76 97.991 9.864 -8.246 1.00 0.00 C
|
| 631 |
+
ATOM 630 N ARG A 77 93.899 8.027 -7.022 1.00 0.00 N
|
| 632 |
+
ATOM 631 CA ARG A 77 93.383 7.644 -5.712 1.00 0.00 C
|
| 633 |
+
ATOM 632 C ARG A 77 94.234 8.235 -4.593 1.00 0.00 C
|
| 634 |
+
ATOM 633 CB ARG A 77 93.328 6.121 -5.579 1.00 0.00 C
|
| 635 |
+
ATOM 634 O ARG A 77 95.410 7.891 -4.453 1.00 0.00 O
|
| 636 |
+
ATOM 635 CG ARG A 77 92.333 5.455 -6.518 1.00 0.00 C
|
| 637 |
+
ATOM 636 CD ARG A 77 92.256 3.953 -6.286 1.00 0.00 C
|
| 638 |
+
ATOM 637 NE ARG A 77 91.700 3.257 -7.444 1.00 0.00 N
|
| 639 |
+
ATOM 638 NH1 ARG A 77 91.723 1.168 -6.457 1.00 0.00 N
|
| 640 |
+
ATOM 639 NH2 ARG A 77 90.951 1.421 -8.601 1.00 0.00 N
|
| 641 |
+
ATOM 640 CZ ARG A 77 91.459 1.951 -7.497 1.00 0.00 C
|
| 642 |
+
ATOM 641 N PRO A 78 94.008 9.550 -4.158 1.00 0.00 N
|
| 643 |
+
ATOM 642 CA PRO A 78 94.658 10.019 -2.931 1.00 0.00 C
|
| 644 |
+
ATOM 643 C PRO A 78 95.124 8.874 -2.036 1.00 0.00 C
|
| 645 |
+
ATOM 644 CB PRO A 78 93.565 10.841 -2.244 1.00 0.00 C
|
| 646 |
+
ATOM 645 O PRO A 78 96.126 9.007 -1.327 1.00 0.00 O
|
| 647 |
+
ATOM 646 CG PRO A 78 92.631 11.230 -3.345 1.00 0.00 C
|
| 648 |
+
ATOM 647 CD PRO A 78 92.681 10.172 -4.409 1.00 0.00 C
|
| 649 |
+
ATOM 648 N ARG A 79 94.449 7.837 -2.146 1.00 0.00 N
|
| 650 |
+
ATOM 649 CA ARG A 79 94.830 6.671 -1.355 1.00 0.00 C
|
| 651 |
+
ATOM 650 C ARG A 79 96.237 6.203 -1.714 1.00 0.00 C
|
| 652 |
+
ATOM 651 CB ARG A 79 93.830 5.532 -1.561 1.00 0.00 C
|
| 653 |
+
ATOM 652 O ARG A 79 96.991 5.766 -0.843 1.00 0.00 O
|
| 654 |
+
ATOM 653 CG ARG A 79 94.044 4.350 -0.627 1.00 0.00 C
|
| 655 |
+
ATOM 654 CD ARG A 79 92.975 3.283 -0.815 1.00 0.00 C
|
| 656 |
+
ATOM 655 NE ARG A 79 93.223 2.116 0.027 1.00 0.00 N
|
| 657 |
+
ATOM 656 NH1 ARG A 79 91.359 0.950 -0.681 1.00 0.00 N
|
| 658 |
+
ATOM 657 NH2 ARG A 79 92.769 0.031 0.875 1.00 0.00 N
|
| 659 |
+
ATOM 658 CZ ARG A 79 92.450 1.035 0.071 1.00 0.00 C
|
| 660 |
+
ATOM 659 N ASP A 80 96.514 6.267 -3.002 1.00 0.00 N
|
| 661 |
+
ATOM 660 CA ASP A 80 97.847 5.835 -3.411 1.00 0.00 C
|
| 662 |
+
ATOM 661 C ASP A 80 98.921 6.767 -2.853 1.00 0.00 C
|
| 663 |
+
ATOM 662 CB ASP A 80 97.945 5.773 -4.937 1.00 0.00 C
|
| 664 |
+
ATOM 663 O ASP A 80 99.983 6.311 -2.422 1.00 0.00 O
|
| 665 |
+
ATOM 664 CG ASP A 80 97.104 4.663 -5.540 1.00 0.00 C
|
| 666 |
+
ATOM 665 OD1 ASP A 80 96.778 3.689 -4.828 1.00 0.00 O
|
| 667 |
+
ATOM 666 OD2 ASP A 80 96.768 4.760 -6.741 1.00 0.00 O
|
| 668 |
+
ATOM 667 N LEU A 81 98.591 8.024 -2.895 1.00 0.00 N
|
| 669 |
+
ATOM 668 CA LEU A 81 99.522 8.998 -2.336 1.00 0.00 C
|
| 670 |
+
ATOM 669 C LEU A 81 99.747 8.745 -0.850 1.00 0.00 C
|
| 671 |
+
ATOM 670 CB LEU A 81 99.002 10.422 -2.550 1.00 0.00 C
|
| 672 |
+
ATOM 671 O LEU A 81 100.891 8.672 -0.394 1.00 0.00 O
|
| 673 |
+
ATOM 672 CG LEU A 81 99.868 11.552 -1.992 1.00 0.00 C
|
| 674 |
+
ATOM 673 CD1 LEU A 81 101.201 11.612 -2.731 1.00 0.00 C
|
| 675 |
+
ATOM 674 CD2 LEU A 81 99.136 12.886 -2.091 1.00 0.00 C
|
| 676 |
+
ATOM 675 N ILE A 82 98.694 8.637 -0.138 1.00 0.00 N
|
| 677 |
+
ATOM 676 CA ILE A 82 98.783 8.427 1.303 1.00 0.00 C
|
| 678 |
+
ATOM 677 C ILE A 82 99.516 7.119 1.590 1.00 0.00 C
|
| 679 |
+
ATOM 678 CB ILE A 82 97.383 8.411 1.958 1.00 0.00 C
|
| 680 |
+
ATOM 679 O ILE A 82 100.359 7.058 2.489 1.00 0.00 O
|
| 681 |
+
ATOM 680 CG1 ILE A 82 96.757 9.810 1.915 1.00 0.00 C
|
| 682 |
+
ATOM 681 CG2 ILE A 82 97.467 7.893 3.397 1.00 0.00 C
|
| 683 |
+
ATOM 682 CD1 ILE A 82 95.296 9.847 2.343 1.00 0.00 C
|
| 684 |
+
ATOM 683 N SER A 83 99.143 6.137 0.786 1.00 0.00 N
|
| 685 |
+
ATOM 684 CA SER A 83 99.805 4.850 0.966 1.00 0.00 C
|
| 686 |
+
ATOM 685 C SER A 83 101.307 4.961 0.727 1.00 0.00 C
|
| 687 |
+
ATOM 686 CB SER A 83 99.207 3.803 0.023 1.00 0.00 C
|
| 688 |
+
ATOM 687 O SER A 83 102.106 4.422 1.496 1.00 0.00 O
|
| 689 |
+
ATOM 688 OG SER A 83 99.835 2.546 0.204 1.00 0.00 O
|
| 690 |
+
ATOM 689 N ASN A 84 101.692 5.674 -0.298 1.00 0.00 N
|
| 691 |
+
ATOM 690 CA ASN A 84 103.105 5.866 -0.605 1.00 0.00 C
|
| 692 |
+
ATOM 691 C ASN A 84 103.823 6.623 0.509 1.00 0.00 C
|
| 693 |
+
ATOM 692 CB ASN A 84 103.270 6.601 -1.937 1.00 0.00 C
|
| 694 |
+
ATOM 693 O ASN A 84 104.933 6.256 0.899 1.00 0.00 O
|
| 695 |
+
ATOM 694 CG ASN A 84 103.049 5.697 -3.134 1.00 0.00 C
|
| 696 |
+
ATOM 695 ND2 ASN A 84 102.738 6.294 -4.279 1.00 0.00 N
|
| 697 |
+
ATOM 696 OD1 ASN A 84 103.154 4.472 -3.030 1.00 0.00 O
|
| 698 |
+
ATOM 697 N ILE A 85 103.135 7.652 0.993 1.00 0.00 N
|
| 699 |
+
ATOM 698 CA ILE A 85 103.722 8.427 2.081 1.00 0.00 C
|
| 700 |
+
ATOM 699 C ILE A 85 103.890 7.542 3.314 1.00 0.00 C
|
| 701 |
+
ATOM 700 CB ILE A 85 102.861 9.664 2.422 1.00 0.00 C
|
| 702 |
+
ATOM 701 O ILE A 85 104.925 7.590 3.984 1.00 0.00 O
|
| 703 |
+
ATOM 702 CG1 ILE A 85 102.844 10.644 1.245 1.00 0.00 C
|
| 704 |
+
ATOM 703 CG2 ILE A 85 103.375 10.345 3.694 1.00 0.00 C
|
| 705 |
+
ATOM 704 CD1 ILE A 85 101.758 11.707 1.339 1.00 0.00 C
|
| 706 |
+
ATOM 705 N ASN A 86 102.847 6.741 3.539 1.00 0.00 N
|
| 707 |
+
ATOM 706 CA ASN A 86 102.876 5.856 4.699 1.00 0.00 C
|
| 708 |
+
ATOM 707 C ASN A 86 104.064 4.899 4.643 1.00 0.00 C
|
| 709 |
+
ATOM 708 CB ASN A 86 101.567 5.070 4.808 1.00 0.00 C
|
| 710 |
+
ATOM 709 O ASN A 86 104.718 4.656 5.657 1.00 0.00 O
|
| 711 |
+
ATOM 710 CG ASN A 86 100.467 5.862 5.488 1.00 0.00 C
|
| 712 |
+
ATOM 711 ND2 ASN A 86 99.219 5.508 5.203 1.00 0.00 N
|
| 713 |
+
ATOM 712 OD1 ASN A 86 100.737 6.783 6.264 1.00 0.00 O
|
| 714 |
+
ATOM 713 N VAL A 87 104.287 4.401 3.467 1.00 0.00 N
|
| 715 |
+
ATOM 714 CA VAL A 87 105.384 3.455 3.295 1.00 0.00 C
|
| 716 |
+
ATOM 715 C VAL A 87 106.712 4.139 3.615 1.00 0.00 C
|
| 717 |
+
ATOM 716 CB VAL A 87 105.414 2.876 1.863 1.00 0.00 C
|
| 718 |
+
ATOM 717 O VAL A 87 107.559 3.570 4.306 1.00 0.00 O
|
| 719 |
+
ATOM 718 CG1 VAL A 87 106.707 2.099 1.622 1.00 0.00 C
|
| 720 |
+
ATOM 719 CG2 VAL A 87 104.199 1.983 1.624 1.00 0.00 C
|
| 721 |
+
ATOM 720 N ILE A 88 106.909 5.363 3.151 1.00 0.00 N
|
| 722 |
+
ATOM 721 CA ILE A 88 108.154 6.088 3.381 1.00 0.00 C
|
| 723 |
+
ATOM 722 C ILE A 88 108.294 6.415 4.865 1.00 0.00 C
|
| 724 |
+
ATOM 723 CB ILE A 88 108.217 7.382 2.538 1.00 0.00 C
|
| 725 |
+
ATOM 724 O ILE A 88 109.359 6.216 5.453 1.00 0.00 O
|
| 726 |
+
ATOM 725 CG1 ILE A 88 108.202 7.047 1.042 1.00 0.00 C
|
| 727 |
+
ATOM 726 CG2 ILE A 88 109.458 8.202 2.903 1.00 0.00 C
|
| 728 |
+
ATOM 727 CD1 ILE A 88 108.008 8.257 0.139 1.00 0.00 C
|
| 729 |
+
ATOM 728 N VAL A 89 107.167 6.950 5.414 1.00 0.00 N
|
| 730 |
+
ATOM 729 CA VAL A 89 107.179 7.374 6.810 1.00 0.00 C
|
| 731 |
+
ATOM 730 C VAL A 89 107.431 6.169 7.713 1.00 0.00 C
|
| 732 |
+
ATOM 731 CB VAL A 89 105.857 8.069 7.204 1.00 0.00 C
|
| 733 |
+
ATOM 732 O VAL A 89 108.162 6.268 8.702 1.00 0.00 O
|
| 734 |
+
ATOM 733 CG1 VAL A 89 105.768 8.240 8.720 1.00 0.00 C
|
| 735 |
+
ATOM 734 CG2 VAL A 89 105.736 9.421 6.503 1.00 0.00 C
|
| 736 |
+
ATOM 735 N LEU A 90 106.808 5.062 7.431 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA LEU A 90 107.014 3.858 8.229 1.00 0.00 C
|
| 738 |
+
ATOM 737 C LEU A 90 108.476 3.423 8.188 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB LEU A 90 106.118 2.723 7.728 1.00 0.00 C
|
| 740 |
+
ATOM 739 O LEU A 90 109.029 2.997 9.205 1.00 0.00 O
|
| 741 |
+
ATOM 740 CG LEU A 90 104.641 2.803 8.118 1.00 0.00 C
|
| 742 |
+
ATOM 741 CD1 LEU A 90 103.839 1.739 7.375 1.00 0.00 C
|
| 743 |
+
ATOM 742 CD2 LEU A 90 104.477 2.648 9.625 1.00 0.00 C
|
| 744 |
+
ATOM 743 N GLU A 91 109.023 3.478 7.082 1.00 0.00 N
|
| 745 |
+
ATOM 744 CA GLU A 91 110.431 3.107 6.972 1.00 0.00 C
|
| 746 |
+
ATOM 745 C GLU A 91 111.311 4.026 7.813 1.00 0.00 C
|
| 747 |
+
ATOM 746 CB GLU A 91 110.883 3.142 5.509 1.00 0.00 C
|
| 748 |
+
ATOM 747 O GLU A 91 112.308 3.583 8.388 1.00 0.00 O
|
| 749 |
+
ATOM 748 CG GLU A 91 110.367 1.975 4.679 1.00 0.00 C
|
| 750 |
+
ATOM 749 CD GLU A 91 111.036 1.867 3.317 1.00 0.00 C
|
| 751 |
+
ATOM 750 OE1 GLU A 91 111.839 2.759 2.962 1.00 0.00 O
|
| 752 |
+
ATOM 751 OE2 GLU A 91 110.751 0.882 2.598 1.00 0.00 O
|
| 753 |
+
ATOM 752 N LEU A 92 110.832 5.265 7.883 1.00 0.00 N
|
| 754 |
+
ATOM 753 CA LEU A 92 111.563 6.242 8.684 1.00 0.00 C
|
| 755 |
+
ATOM 754 C LEU A 92 111.316 6.020 10.171 1.00 0.00 C
|
| 756 |
+
ATOM 755 CB LEU A 92 111.157 7.666 8.293 1.00 0.00 C
|
| 757 |
+
ATOM 756 O LEU A 92 112.200 6.263 10.995 1.00 0.00 O
|
| 758 |
+
ATOM 757 CG LEU A 92 111.598 8.142 6.909 1.00 0.00 C
|
| 759 |
+
ATOM 758 CD1 LEU A 92 110.922 9.465 6.562 1.00 0.00 C
|
| 760 |
+
ATOM 759 CD2 LEU A 92 113.116 8.281 6.851 1.00 0.00 C
|
| 761 |
+
ATOM 760 N LYS A 93 109.997 5.822 10.613 1.00 0.00 N
|
| 762 |
+
ATOM 761 CA LYS A 93 109.625 5.602 12.007 1.00 0.00 C
|
| 763 |
+
ATOM 762 C LYS A 93 110.394 4.427 12.603 1.00 0.00 C
|
| 764 |
+
ATOM 763 CB LYS A 93 108.120 5.359 12.129 1.00 0.00 C
|
| 765 |
+
ATOM 764 O LYS A 93 110.688 4.413 13.800 1.00 0.00 O
|
| 766 |
+
ATOM 765 CG LYS A 93 107.280 6.625 12.053 1.00 0.00 C
|
| 767 |
+
ATOM 766 CD LYS A 93 105.803 6.331 12.287 1.00 0.00 C
|
| 768 |
+
ATOM 767 CE LYS A 93 104.965 7.602 12.239 1.00 0.00 C
|
| 769 |
+
ATOM 768 NZ LYS A 93 103.509 7.311 12.407 1.00 0.00 N
|
| 770 |
+
ATOM 769 N GLY A 94 110.595 3.349 11.777 1.00 0.00 N
|
| 771 |
+
ATOM 770 CA GLY A 94 111.453 2.333 12.362 1.00 0.00 C
|
| 772 |
+
ATOM 771 C GLY A 94 112.719 2.902 12.975 1.00 0.00 C
|
| 773 |
+
ATOM 772 O GLY A 94 113.380 2.237 13.776 1.00 0.00 O
|
| 774 |
+
ATOM 773 N SER A 95 112.973 4.177 12.698 1.00 0.00 N
|
| 775 |
+
ATOM 774 CA SER A 95 114.236 4.738 13.167 1.00 0.00 C
|
| 776 |
+
ATOM 775 C SER A 95 114.003 5.822 14.216 1.00 0.00 C
|
| 777 |
+
ATOM 776 CB SER A 95 115.034 5.313 11.997 1.00 0.00 C
|
| 778 |
+
ATOM 777 O SER A 95 114.889 6.112 15.023 1.00 0.00 O
|
| 779 |
+
ATOM 778 OG SER A 95 114.462 6.529 11.546 1.00 0.00 O
|
| 780 |
+
ATOM 779 N GLU A 96 112.853 6.289 14.558 1.00 0.00 N
|
| 781 |
+
ATOM 780 CA GLU A 96 112.869 7.426 15.473 1.00 0.00 C
|
| 782 |
+
ATOM 781 C GLU A 96 111.461 7.765 15.956 1.00 0.00 C
|
| 783 |
+
ATOM 782 CB GLU A 96 113.504 8.648 14.802 1.00 0.00 C
|
| 784 |
+
ATOM 783 O GLU A 96 110.490 7.608 15.213 1.00 0.00 O
|
| 785 |
+
ATOM 784 CG GLU A 96 115.021 8.579 14.711 1.00 0.00 C
|
| 786 |
+
ATOM 785 CD GLU A 96 115.660 9.908 14.338 1.00 0.00 C
|
| 787 |
+
ATOM 786 OE1 GLU A 96 114.920 10.889 14.094 1.00 0.00 O
|
| 788 |
+
ATOM 787 OE2 GLU A 96 116.908 9.968 14.288 1.00 0.00 O
|
| 789 |
+
ATOM 788 N THR A 97 111.339 7.904 17.338 1.00 0.00 N
|
| 790 |
+
ATOM 789 CA THR A 97 110.589 8.498 18.440 1.00 0.00 C
|
| 791 |
+
ATOM 790 C THR A 97 109.796 9.711 17.963 1.00 0.00 C
|
| 792 |
+
ATOM 791 CB THR A 97 111.523 8.914 19.591 1.00 0.00 C
|
| 793 |
+
ATOM 792 O THR A 97 110.214 10.407 17.035 1.00 0.00 O
|
| 794 |
+
ATOM 793 CG2 THR A 97 112.113 7.692 20.290 1.00 0.00 C
|
| 795 |
+
ATOM 794 OG1 THR A 97 112.591 9.712 19.067 1.00 0.00 O
|
| 796 |
+
ATOM 795 N THR A 98 108.479 9.729 18.100 1.00 0.00 N
|
| 797 |
+
ATOM 796 CA THR A 98 107.438 10.738 18.264 1.00 0.00 C
|
| 798 |
+
ATOM 797 C THR A 98 107.836 12.042 17.580 1.00 0.00 C
|
| 799 |
+
ATOM 798 CB THR A 98 107.146 11.003 19.752 1.00 0.00 C
|
| 800 |
+
ATOM 799 O THR A 98 108.695 12.773 18.079 1.00 0.00 O
|
| 801 |
+
ATOM 800 CG2 THR A 98 106.422 9.822 20.391 1.00 0.00 C
|
| 802 |
+
ATOM 801 OG1 THR A 98 108.383 11.220 20.444 1.00 0.00 O
|
| 803 |
+
ATOM 802 N PHE A 99 107.926 12.254 16.270 1.00 0.00 N
|
| 804 |
+
ATOM 803 CA PHE A 99 108.099 13.477 15.494 1.00 0.00 C
|
| 805 |
+
ATOM 804 C PHE A 99 106.816 14.301 15.489 1.00 0.00 C
|
| 806 |
+
ATOM 805 CB PHE A 99 108.519 13.152 14.059 1.00 0.00 C
|
| 807 |
+
ATOM 806 O PHE A 99 105.744 13.787 15.161 1.00 0.00 O
|
| 808 |
+
ATOM 807 CG PHE A 99 108.674 14.364 13.181 1.00 0.00 C
|
| 809 |
+
ATOM 808 CD1 PHE A 99 109.829 15.135 13.232 1.00 0.00 C
|
| 810 |
+
ATOM 809 CD2 PHE A 99 107.663 14.734 12.304 1.00 0.00 C
|
| 811 |
+
ATOM 810 CE1 PHE A 99 109.974 16.258 12.421 1.00 0.00 C
|
| 812 |
+
ATOM 811 CE2 PHE A 99 107.801 15.854 11.490 1.00 0.00 C
|
| 813 |
+
ATOM 812 CZ PHE A 99 108.957 16.615 11.551 1.00 0.00 C
|
| 814 |
+
ATOM 813 N MET A 100 106.862 15.372 16.128 1.00 0.00 N
|
| 815 |
+
ATOM 814 CA MET A 100 105.704 16.262 16.143 1.00 0.00 C
|
| 816 |
+
ATOM 815 C MET A 100 105.840 17.349 15.081 1.00 0.00 C
|
| 817 |
+
ATOM 816 CB MET A 100 105.531 16.898 17.523 1.00 0.00 C
|
| 818 |
+
ATOM 817 O MET A 100 106.883 17.997 14.980 1.00 0.00 O
|
| 819 |
+
ATOM 818 CG MET A 100 105.126 15.911 18.606 1.00 0.00 C
|
| 820 |
+
ATOM 819 SD MET A 100 104.718 16.737 20.193 1.00 0.00 S
|
| 821 |
+
ATOM 820 CE MET A 100 103.167 17.560 19.734 1.00 0.00 C
|
| 822 |
+
ATOM 821 N CYS A 101 104.826 17.498 14.317 1.00 0.00 N
|
| 823 |
+
ATOM 822 CA CYS A 101 104.803 18.500 13.258 1.00 0.00 C
|
| 824 |
+
ATOM 823 C CYS A 101 104.558 19.892 13.828 1.00 0.00 C
|
| 825 |
+
ATOM 824 CB CYS A 101 103.727 18.164 12.225 1.00 0.00 C
|
| 826 |
+
ATOM 825 O CYS A 101 103.655 20.083 14.645 1.00 0.00 O
|
| 827 |
+
ATOM 826 SG CYS A 101 103.928 16.538 11.467 1.00 0.00 S
|
| 828 |
+
ATOM 827 N GLU A 102 105.555 20.835 13.636 1.00 0.00 N
|
| 829 |
+
ATOM 828 CA GLU A 102 105.362 22.242 13.974 1.00 0.00 C
|
| 830 |
+
ATOM 829 C GLU A 102 104.865 23.035 12.770 1.00 0.00 C
|
| 831 |
+
ATOM 830 CB GLU A 102 106.664 22.850 14.503 1.00 0.00 C
|
| 832 |
+
ATOM 831 O GLU A 102 105.524 23.072 11.728 1.00 0.00 O
|
| 833 |
+
ATOM 832 CG GLU A 102 107.146 22.230 15.806 1.00 0.00 C
|
| 834 |
+
ATOM 833 CD GLU A 102 108.409 22.882 16.348 1.00 0.00 C
|
| 835 |
+
ATOM 834 OE1 GLU A 102 108.889 23.869 15.748 1.00 0.00 O
|
| 836 |
+
ATOM 835 OE2 GLU A 102 108.922 22.399 17.383 1.00 0.00 O
|
| 837 |
+
ATOM 836 N TYR A 103 103.732 23.610 12.940 1.00 0.00 N
|
| 838 |
+
ATOM 837 CA TYR A 103 103.122 24.282 11.797 1.00 0.00 C
|
| 839 |
+
ATOM 838 C TYR A 103 103.189 25.796 11.956 1.00 0.00 C
|
| 840 |
+
ATOM 839 CB TYR A 103 101.667 23.839 11.626 1.00 0.00 C
|
| 841 |
+
ATOM 840 O TYR A 103 103.174 26.311 13.076 1.00 0.00 O
|
| 842 |
+
ATOM 841 CG TYR A 103 101.513 22.373 11.297 1.00 0.00 C
|
| 843 |
+
ATOM 842 CD1 TYR A 103 101.773 21.897 10.014 1.00 0.00 C
|
| 844 |
+
ATOM 843 CD2 TYR A 103 101.107 21.463 12.267 1.00 0.00 C
|
| 845 |
+
ATOM 844 CE1 TYR A 103 101.631 20.548 9.705 1.00 0.00 C
|
| 846 |
+
ATOM 845 CE2 TYR A 103 100.962 20.112 11.969 1.00 0.00 C
|
| 847 |
+
ATOM 846 OH TYR A 103 101.084 18.328 10.387 1.00 0.00 O
|
| 848 |
+
ATOM 847 CZ TYR A 103 101.226 19.665 10.687 1.00 0.00 C
|
| 849 |
+
ATOM 848 N ALA A 104 103.416 26.459 10.821 1.00 0.00 N
|
| 850 |
+
ATOM 849 CA ALA A 104 103.313 27.917 10.808 1.00 0.00 C
|
| 851 |
+
ATOM 850 C ALA A 104 101.877 28.366 11.066 1.00 0.00 C
|
| 852 |
+
ATOM 851 CB ALA A 104 103.810 28.473 9.475 1.00 0.00 C
|
| 853 |
+
ATOM 852 O ALA A 104 100.938 27.581 10.919 1.00 0.00 O
|
| 854 |
+
ATOM 853 N ASP A 105 101.620 29.640 11.498 1.00 0.00 N
|
| 855 |
+
ATOM 854 CA ASP A 105 100.285 30.188 11.718 1.00 0.00 C
|
| 856 |
+
ATOM 855 C ASP A 105 99.541 30.366 10.396 1.00 0.00 C
|
| 857 |
+
ATOM 856 CB ASP A 105 100.368 31.524 12.459 1.00 0.00 C
|
| 858 |
+
ATOM 857 O ASP A 105 98.310 30.436 10.376 1.00 0.00 O
|
| 859 |
+
ATOM 858 CG ASP A 105 100.833 31.377 13.896 1.00 0.00 C
|
| 860 |
+
ATOM 859 OD1 ASP A 105 100.639 30.296 14.493 1.00 0.00 O
|
| 861 |
+
ATOM 860 OD2 ASP A 105 101.398 32.351 14.439 1.00 0.00 O
|
| 862 |
+
ATOM 861 N GLU A 106 100.198 30.229 9.395 1.00 0.00 N
|
| 863 |
+
ATOM 862 CA GLU A 106 99.577 30.507 8.104 1.00 0.00 C
|
| 864 |
+
ATOM 863 C GLU A 106 99.122 29.219 7.423 1.00 0.00 C
|
| 865 |
+
ATOM 864 CB GLU A 106 100.544 31.269 7.194 1.00 0.00 C
|
| 866 |
+
ATOM 865 O GLU A 106 99.728 28.162 7.613 1.00 0.00 O
|
| 867 |
+
ATOM 866 CG GLU A 106 100.976 32.619 7.749 1.00 0.00 C
|
| 868 |
+
ATOM 867 CD GLU A 106 101.920 33.373 6.827 1.00 0.00 C
|
| 869 |
+
ATOM 868 OE1 GLU A 106 102.224 32.865 5.723 1.00 0.00 O
|
| 870 |
+
ATOM 869 OE2 GLU A 106 102.359 34.480 7.211 1.00 0.00 O
|
| 871 |
+
ATOM 870 N THR A 107 98.006 29.395 6.763 1.00 0.00 N
|
| 872 |
+
ATOM 871 CA THR A 107 97.471 28.280 5.991 1.00 0.00 C
|
| 873 |
+
ATOM 872 C THR A 107 97.803 28.440 4.509 1.00 0.00 C
|
| 874 |
+
ATOM 873 CB THR A 107 95.947 28.158 6.168 1.00 0.00 C
|
| 875 |
+
ATOM 874 O THR A 107 98.112 29.542 4.053 1.00 0.00 O
|
| 876 |
+
ATOM 875 CG2 THR A 107 95.575 27.993 7.637 1.00 0.00 C
|
| 877 |
+
ATOM 876 OG1 THR A 107 95.315 29.338 5.656 1.00 0.00 O
|
| 878 |
+
ATOM 877 N ALA A 108 97.915 27.356 3.809 1.00 0.00 N
|
| 879 |
+
ATOM 878 CA ALA A 108 98.173 27.312 2.372 1.00 0.00 C
|
| 880 |
+
ATOM 879 C ALA A 108 97.003 26.677 1.625 1.00 0.00 C
|
| 881 |
+
ATOM 880 CB ALA A 108 99.462 26.545 2.085 1.00 0.00 C
|
| 882 |
+
ATOM 881 O ALA A 108 96.327 25.793 2.155 1.00 0.00 O
|
| 883 |
+
ATOM 882 N THR A 109 96.682 27.259 0.375 1.00 0.00 N
|
| 884 |
+
ATOM 883 CA THR A 109 95.778 26.527 -0.504 1.00 0.00 C
|
| 885 |
+
ATOM 884 C THR A 109 96.367 25.170 -0.877 1.00 0.00 C
|
| 886 |
+
ATOM 885 CB THR A 109 95.472 27.327 -1.784 1.00 0.00 C
|
| 887 |
+
ATOM 886 O THR A 109 97.562 24.933 -0.687 1.00 0.00 O
|
| 888 |
+
ATOM 887 CG2 THR A 109 94.982 28.731 -1.451 1.00 0.00 C
|
| 889 |
+
ATOM 888 OG1 THR A 109 96.664 27.424 -2.575 1.00 0.00 O
|
| 890 |
+
ATOM 889 N ILE A 110 95.560 24.289 -1.411 1.00 0.00 N
|
| 891 |
+
ATOM 890 CA ILE A 110 96.015 22.944 -1.747 1.00 0.00 C
|
| 892 |
+
ATOM 891 C ILE A 110 97.132 23.022 -2.785 1.00 0.00 C
|
| 893 |
+
ATOM 892 CB ILE A 110 94.854 22.070 -2.273 1.00 0.00 C
|
| 894 |
+
ATOM 893 O ILE A 110 98.100 22.261 -2.721 1.00 0.00 O
|
| 895 |
+
ATOM 894 CG1 ILE A 110 95.318 20.621 -2.458 1.00 0.00 C
|
| 896 |
+
ATOM 895 CG2 ILE A 110 94.300 22.639 -3.583 1.00 0.00 C
|
| 897 |
+
ATOM 896 CD1 ILE A 110 94.186 19.604 -2.457 1.00 0.00 C
|
| 898 |
+
ATOM 897 N VAL A 111 97.039 23.978 -3.741 1.00 0.00 N
|
| 899 |
+
ATOM 898 CA VAL A 111 98.050 24.131 -4.781 1.00 0.00 C
|
| 900 |
+
ATOM 899 C VAL A 111 99.371 24.578 -4.158 1.00 0.00 C
|
| 901 |
+
ATOM 900 CB VAL A 111 97.603 25.139 -5.863 1.00 0.00 C
|
| 902 |
+
ATOM 901 O VAL A 111 100.426 24.010 -4.449 1.00 0.00 O
|
| 903 |
+
ATOM 902 CG1 VAL A 111 98.768 25.494 -6.785 1.00 0.00 C
|
| 904 |
+
ATOM 903 CG2 VAL A 111 96.433 24.574 -6.667 1.00 0.00 C
|
| 905 |
+
ATOM 904 N GLU A 112 99.296 25.578 -3.263 1.00 0.00 N
|
| 906 |
+
ATOM 905 CA GLU A 112 100.500 26.051 -2.586 1.00 0.00 C
|
| 907 |
+
ATOM 906 C GLU A 112 101.117 24.952 -1.726 1.00 0.00 C
|
| 908 |
+
ATOM 907 CB GLU A 112 100.185 27.278 -1.727 1.00 0.00 C
|
| 909 |
+
ATOM 908 O GLU A 112 102.340 24.789 -1.701 1.00 0.00 O
|
| 910 |
+
ATOM 909 CG GLU A 112 99.917 28.541 -2.532 1.00 0.00 C
|
| 911 |
+
ATOM 910 CD GLU A 112 99.318 29.665 -1.703 1.00 0.00 C
|
| 912 |
+
ATOM 911 OE1 GLU A 112 98.889 29.410 -0.554 1.00 0.00 O
|
| 913 |
+
ATOM 912 OE2 GLU A 112 99.275 30.810 -2.206 1.00 0.00 O
|
| 914 |
+
ATOM 913 N PHE A 113 100.280 24.245 -1.092 1.00 0.00 N
|
| 915 |
+
ATOM 914 CA PHE A 113 100.697 23.164 -0.207 1.00 0.00 C
|
| 916 |
+
ATOM 915 C PHE A 113 101.431 22.079 -0.985 1.00 0.00 C
|
| 917 |
+
ATOM 916 CB PHE A 113 99.488 22.563 0.516 1.00 0.00 C
|
| 918 |
+
ATOM 917 O PHE A 113 102.538 21.683 -0.615 1.00 0.00 O
|
| 919 |
+
ATOM 918 CG PHE A 113 99.814 21.342 1.334 1.00 0.00 C
|
| 920 |
+
ATOM 919 CD1 PHE A 113 100.386 21.464 2.594 1.00 0.00 C
|
| 921 |
+
ATOM 920 CD2 PHE A 113 99.547 20.072 0.842 1.00 0.00 C
|
| 922 |
+
ATOM 921 CE1 PHE A 113 100.689 20.336 3.353 1.00 0.00 C
|
| 923 |
+
ATOM 922 CE2 PHE A 113 99.848 18.939 1.594 1.00 0.00 C
|
| 924 |
+
ATOM 923 CZ PHE A 113 100.419 19.074 2.849 1.00 0.00 C
|
| 925 |
+
ATOM 924 N LEU A 114 100.869 21.618 -2.069 1.00 0.00 N
|
| 926 |
+
ATOM 925 CA LEU A 114 101.472 20.571 -2.887 1.00 0.00 C
|
| 927 |
+
ATOM 926 C LEU A 114 102.782 21.050 -3.504 1.00 0.00 C
|
| 928 |
+
ATOM 927 CB LEU A 114 100.506 20.131 -3.991 1.00 0.00 C
|
| 929 |
+
ATOM 928 O LEU A 114 103.765 20.306 -3.539 1.00 0.00 O
|
| 930 |
+
ATOM 929 CG LEU A 114 99.280 19.334 -3.541 1.00 0.00 C
|
| 931 |
+
ATOM 930 CD1 LEU A 114 98.318 19.137 -4.708 1.00 0.00 C
|
| 932 |
+
ATOM 931 CD2 LEU A 114 99.701 17.990 -2.954 1.00 0.00 C
|
| 933 |
+
ATOM 932 N ASN A 115 102.825 22.308 -3.982 1.00 0.00 N
|
| 934 |
+
ATOM 933 CA ASN A 115 104.046 22.848 -4.569 1.00 0.00 C
|
| 935 |
+
ATOM 934 C ASN A 115 105.197 22.850 -3.567 1.00 0.00 C
|
| 936 |
+
ATOM 935 CB ASN A 115 103.805 24.261 -5.103 1.00 0.00 C
|
| 937 |
+
ATOM 936 O ASN A 115 106.341 22.571 -3.929 1.00 0.00 O
|
| 938 |
+
ATOM 937 CG ASN A 115 103.224 24.266 -6.503 1.00 0.00 C
|
| 939 |
+
ATOM 938 ND2 ASN A 115 102.361 25.235 -6.785 1.00 0.00 N
|
| 940 |
+
ATOM 939 OD1 ASN A 115 103.546 23.404 -7.326 1.00 0.00 O
|
| 941 |
+
ATOM 940 N ARG A 116 104.920 23.159 -2.412 1.00 0.00 N
|
| 942 |
+
ATOM 941 CA ARG A 116 105.959 23.179 -1.388 1.00 0.00 C
|
| 943 |
+
ATOM 942 C ARG A 116 106.529 21.783 -1.157 1.00 0.00 C
|
| 944 |
+
ATOM 943 CB ARG A 116 105.410 23.745 -0.077 1.00 0.00 C
|
| 945 |
+
ATOM 944 O ARG A 116 107.740 21.620 -1.003 1.00 0.00 O
|
| 946 |
+
ATOM 945 CG ARG A 116 106.473 23.983 0.984 1.00 0.00 C
|
| 947 |
+
ATOM 946 CD ARG A 116 105.954 24.856 2.118 1.00 0.00 C
|
| 948 |
+
ATOM 947 NE ARG A 116 106.975 25.081 3.137 1.00 0.00 N
|
| 949 |
+
ATOM 948 NH1 ARG A 116 105.954 26.944 4.044 1.00 0.00 N
|
| 950 |
+
ATOM 949 NH2 ARG A 116 107.933 26.179 4.911 1.00 0.00 N
|
| 951 |
+
ATOM 950 CZ ARG A 116 106.952 26.067 4.028 1.00 0.00 C
|
| 952 |
+
ATOM 951 N TRP A 117 105.680 20.834 -1.101 1.00 0.00 N
|
| 953 |
+
ATOM 952 CA TRP A 117 106.148 19.474 -0.855 1.00 0.00 C
|
| 954 |
+
ATOM 953 C TRP A 117 106.853 18.911 -2.085 1.00 0.00 C
|
| 955 |
+
ATOM 954 CB TRP A 117 104.980 18.566 -0.459 1.00 0.00 C
|
| 956 |
+
ATOM 955 O TRP A 117 107.749 18.072 -1.964 1.00 0.00 O
|
| 957 |
+
ATOM 956 CG TRP A 117 104.538 18.729 0.964 1.00 0.00 C
|
| 958 |
+
ATOM 957 CD1 TRP A 117 103.422 19.380 1.410 1.00 0.00 C
|
| 959 |
+
ATOM 958 CD2 TRP A 117 105.207 18.234 2.128 1.00 0.00 C
|
| 960 |
+
ATOM 959 CE2 TRP A 117 104.439 18.621 3.247 1.00 0.00 C
|
| 961 |
+
ATOM 960 CE3 TRP A 117 106.382 17.498 2.332 1.00 0.00 C
|
| 962 |
+
ATOM 961 NE1 TRP A 117 103.356 19.318 2.783 1.00 0.00 N
|
| 963 |
+
ATOM 962 CH2 TRP A 117 105.962 17.578 4.728 1.00 0.00 C
|
| 964 |
+
ATOM 963 CZ2 TRP A 117 104.809 18.298 4.555 1.00 0.00 C
|
| 965 |
+
ATOM 964 CZ3 TRP A 117 106.749 17.178 3.634 1.00 0.00 C
|
| 966 |
+
ATOM 965 N ILE A 118 106.373 19.309 -3.265 1.00 0.00 N
|
| 967 |
+
ATOM 966 CA ILE A 118 107.088 18.951 -4.485 1.00 0.00 C
|
| 968 |
+
ATOM 967 C ILE A 118 108.514 19.494 -4.425 1.00 0.00 C
|
| 969 |
+
ATOM 968 CB ILE A 118 106.364 19.483 -5.741 1.00 0.00 C
|
| 970 |
+
ATOM 969 O ILE A 118 109.473 18.769 -4.699 1.00 0.00 O
|
| 971 |
+
ATOM 970 CG1 ILE A 118 105.119 18.640 -6.038 1.00 0.00 C
|
| 972 |
+
ATOM 971 CG2 ILE A 118 107.313 19.502 -6.944 1.00 0.00 C
|
| 973 |
+
ATOM 972 CD1 ILE A 118 104.163 19.278 -7.037 1.00 0.00 C
|
| 974 |
+
ATOM 973 N THR A 119 108.660 20.736 -3.993 1.00 0.00 N
|
| 975 |
+
ATOM 974 CA THR A 119 109.973 21.350 -3.835 1.00 0.00 C
|
| 976 |
+
ATOM 975 C THR A 119 110.791 20.612 -2.779 1.00 0.00 C
|
| 977 |
+
ATOM 976 CB THR A 119 109.853 22.836 -3.450 1.00 0.00 C
|
| 978 |
+
ATOM 977 O THR A 119 111.986 20.377 -2.963 1.00 0.00 O
|
| 979 |
+
ATOM 978 CG2 THR A 119 111.228 23.467 -3.259 1.00 0.00 C
|
| 980 |
+
ATOM 979 OG1 THR A 119 109.156 23.537 -4.487 1.00 0.00 O
|
| 981 |
+
ATOM 980 N PHE A 120 110.129 20.236 -1.747 1.00 0.00 N
|
| 982 |
+
ATOM 981 CA PHE A 120 110.777 19.470 -0.690 1.00 0.00 C
|
| 983 |
+
ATOM 982 C PHE A 120 111.329 18.157 -1.232 1.00 0.00 C
|
| 984 |
+
ATOM 983 CB PHE A 120 109.795 19.194 0.454 1.00 0.00 C
|
| 985 |
+
ATOM 984 O PHE A 120 112.500 17.836 -1.022 1.00 0.00 O
|
| 986 |
+
ATOM 985 CG PHE A 120 110.316 18.224 1.481 1.00 0.00 C
|
| 987 |
+
ATOM 986 CD1 PHE A 120 111.092 18.667 2.545 1.00 0.00 C
|
| 988 |
+
ATOM 987 CD2 PHE A 120 110.029 16.869 1.380 1.00 0.00 C
|
| 989 |
+
ATOM 988 CE1 PHE A 120 111.575 17.772 3.496 1.00 0.00 C
|
| 990 |
+
ATOM 989 CE2 PHE A 120 110.508 15.969 2.328 1.00 0.00 C
|
| 991 |
+
ATOM 990 CZ PHE A 120 111.282 16.422 3.384 1.00 0.00 C
|
| 992 |
+
ATOM 991 N CYS A 121 110.477 17.386 -1.867 1.00 0.00 N
|
| 993 |
+
ATOM 992 CA CYS A 121 110.893 16.091 -2.393 1.00 0.00 C
|
| 994 |
+
ATOM 993 C CYS A 121 112.053 16.245 -3.369 1.00 0.00 C
|
| 995 |
+
ATOM 994 CB CYS A 121 109.722 15.393 -3.085 1.00 0.00 C
|
| 996 |
+
ATOM 995 O CYS A 121 113.010 15.470 -3.330 1.00 0.00 O
|
| 997 |
+
ATOM 996 SG CYS A 121 108.511 14.696 -1.941 1.00 0.00 S
|
| 998 |
+
ATOM 997 N GLN A 122 111.982 17.285 -4.202 1.00 0.00 N
|
| 999 |
+
ATOM 998 CA GLN A 122 113.052 17.549 -5.158 1.00 0.00 C
|
| 1000 |
+
ATOM 999 C GLN A 122 114.365 17.857 -4.444 1.00 0.00 C
|
| 1001 |
+
ATOM 1000 CB GLN A 122 112.672 18.708 -6.082 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 O GLN A 122 115.426 17.378 -4.849 1.00 0.00 O
|
| 1003 |
+
ATOM 1002 CG GLN A 122 111.572 18.364 -7.078 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 CD GLN A 122 111.079 19.575 -7.848 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 NE2 GLN A 122 110.630 19.352 -9.079 1.00 0.00 N
|
| 1006 |
+
ATOM 1005 OE1 GLN A 122 111.100 20.700 -7.341 1.00 0.00 O
|
| 1007 |
+
ATOM 1006 N SER A 123 114.254 18.605 -3.389 1.00 0.00 N
|
| 1008 |
+
ATOM 1007 CA SER A 123 115.443 18.970 -2.625 1.00 0.00 C
|
| 1009 |
+
ATOM 1008 C SER A 123 116.064 17.751 -1.954 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 CB SER A 123 115.101 20.025 -1.571 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 O SER A 123 117.283 17.565 -1.997 1.00 0.00 O
|
| 1012 |
+
ATOM 1011 OG SER A 123 116.238 20.335 -0.784 1.00 0.00 O
|
| 1013 |
+
ATOM 1012 N ILE A 124 115.272 16.906 -1.396 1.00 0.00 N
|
| 1014 |
+
ATOM 1013 CA ILE A 124 115.772 15.722 -0.705 1.00 0.00 C
|
| 1015 |
+
ATOM 1014 C ILE A 124 116.381 14.754 -1.717 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 CB ILE A 124 114.655 15.024 0.102 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 O ILE A 124 117.446 14.182 -1.475 1.00 0.00 O
|
| 1018 |
+
ATOM 1017 CG1 ILE A 124 114.180 15.926 1.248 1.00 0.00 C
|
| 1019 |
+
ATOM 1018 CG2 ILE A 124 115.137 13.671 0.632 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 CD1 ILE A 124 115.247 16.205 2.297 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 N ILE A 125 115.723 14.600 -2.844 1.00 0.00 N
|
| 1022 |
+
ATOM 1021 CA ILE A 125 116.214 13.704 -3.886 1.00 0.00 C
|
| 1023 |
+
ATOM 1022 C ILE A 125 117.577 14.186 -4.380 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 CB ILE A 125 115.219 13.609 -5.064 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 O ILE A 125 118.487 13.381 -4.591 1.00 0.00 O
|
| 1026 |
+
ATOM 1025 CG1 ILE A 125 113.976 12.813 -4.650 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 CG2 ILE A 125 115.890 12.979 -6.288 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 CD1 ILE A 125 112.801 12.959 -5.607 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 N SER A 126 117.740 15.479 -4.485 1.00 0.00 N
|
| 1030 |
+
ATOM 1029 CA SER A 126 118.998 16.056 -4.946 1.00 0.00 C
|
| 1031 |
+
ATOM 1030 C SER A 126 120.127 15.783 -3.956 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 CB SER A 126 118.852 17.562 -5.161 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 O SER A 126 121.282 15.619 -4.355 1.00 0.00 O
|
| 1034 |
+
ATOM 1033 OG SER A 126 118.834 18.249 -3.921 1.00 0.00 O
|
| 1035 |
+
ATOM 1034 N THR A 127 119.777 15.751 -2.684 1.00 0.00 N
|
| 1036 |
+
ATOM 1035 CA THR A 127 120.791 15.503 -1.663 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 C THR A 127 121.202 14.033 -1.655 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 CB THR A 127 120.284 15.905 -0.264 1.00 0.00 C
|
| 1039 |
+
ATOM 1038 O THR A 127 122.312 13.697 -1.238 1.00 0.00 O
|
| 1040 |
+
ATOM 1039 CG2 THR A 127 119.811 17.354 -0.247 1.00 0.00 C
|
| 1041 |
+
ATOM 1040 OG1 THR A 127 119.193 15.053 0.105 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N LEU A 128 120.380 13.147 -2.114 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA LEU A 128 120.666 11.717 -2.114 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C LEU A 128 121.472 11.324 -3.347 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CB LEU A 128 119.366 10.911 -2.061 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 O LEU A 128 122.088 10.256 -3.378 1.00 0.00 O
|
| 1047 |
+
ATOM 1046 CG LEU A 128 118.555 11.016 -0.768 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CD1 LEU A 128 117.208 10.320 -0.930 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CD2 LEU A 128 119.333 10.421 0.401 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N THR A 129 121.390 12.174 -4.367 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA THR A 129 122.151 11.906 -5.581 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C THR A 129 123.541 12.531 -5.499 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB THR A 129 121.420 12.438 -6.828 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O THR A 129 124.525 11.931 -5.937 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 CG2 THR A 129 120.153 11.636 -7.106 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 OG1 THR A 129 121.067 13.811 -6.617 1.00 0.00 O
|
| 1057 |
+
ATOM 1056 OXT THR A 129 123.037 13.478 -4.975 1.00 0.00 O
|
| 1058 |
+
TER 1057 THR A 129
|
| 1059 |
+
CONECT 447 826
|
| 1060 |
+
CONECT 826 447
|
| 1061 |
+
END
|
1pw6/1pw6_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ru1/1ru1_ligand.mol2
ADDED
|
@@ -0,0 +1,108 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ru1_ligand
|
| 7 |
+
45 47 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 PG 9.7880 -3.5710 9.9220 P.3 1 APC 0.2050
|
| 14 |
+
2 O1G 10.1840 -2.2190 10.3700 O.co2 1 APC -0.5889
|
| 15 |
+
3 O2G 10.8670 -4.3210 9.1410 O.co2 1 APC -0.5889
|
| 16 |
+
4 O3G 8.4910 -3.5320 9.1350 O.co2 1 APC -0.5889
|
| 17 |
+
5 PB 8.4870 -4.1590 12.3790 P.3 1 APC 0.2111
|
| 18 |
+
6 O1B 7.3730 -3.3240 11.7950 O.co2 1 APC -0.5572
|
| 19 |
+
7 O2B 8.1280 -5.4270 13.1010 O.co2 1 APC -0.5572
|
| 20 |
+
8 O3B 9.5400 -4.5170 11.2260 O.3 1 APC -0.1814
|
| 21 |
+
9 PA 8.4450 -2.7690 15.0150 P.3 1 APC 0.1405
|
| 22 |
+
10 O1A 6.9870 -2.6150 14.6580 O.co2 1 APC -0.6193
|
| 23 |
+
11 O2A 8.7380 -3.7350 16.1200 O.co2 1 APC -0.6193
|
| 24 |
+
12 C3A 9.4070 -3.1740 13.5620 C.3 1 APC 0.1358
|
| 25 |
+
13 O5 8.8340 -1.2880 15.4460 O.3 1 APC -0.2758
|
| 26 |
+
14 C5 10.0490 -0.8860 16.1610 C.3 1 APC 0.1108
|
| 27 |
+
15 C4 10.1790 0.6090 16.1260 C.3 1 APC 0.1190
|
| 28 |
+
16 O4 10.1930 1.0640 14.7590 O.3 1 APC -0.3364
|
| 29 |
+
17 C3 9.2310 1.4640 16.8610 C.3 1 APC 0.1150
|
| 30 |
+
18 O3 9.4760 1.5580 18.2330 O.3 1 APC -0.3864
|
| 31 |
+
19 C2 9.3590 2.7890 16.1370 C.3 1 APC 0.1385
|
| 32 |
+
20 O2 10.0240 3.7890 16.9660 O.3 1 APC -0.3836
|
| 33 |
+
21 C1 10.2650 2.5070 14.9290 C.3 1 APC 0.2010
|
| 34 |
+
22 N9 9.8510 3.0540 13.6420 N.pl3 1 APC -0.1919
|
| 35 |
+
23 C8 10.7740 3.7340 12.7960 C.2 1 APC 0.1123
|
| 36 |
+
24 N7 10.1770 4.1450 11.6790 N.2 1 APC -0.2958
|
| 37 |
+
25 C5 8.8410 3.7060 11.8330 C.ar 1 APC 0.1045
|
| 38 |
+
26 C6 7.7680 3.8730 10.9400 C.ar 1 APC 0.1298
|
| 39 |
+
27 N6 7.8960 4.4900 9.8030 N.pl3 1 APC -0.3152
|
| 40 |
+
28 N1 6.5280 3.3360 11.3380 N.ar 1 APC -0.2698
|
| 41 |
+
29 C2 6.4150 2.7180 12.4880 C.ar 1 APC 0.0533
|
| 42 |
+
30 N3 7.4350 2.4980 13.4560 N.ar 1 APC -0.2714
|
| 43 |
+
31 C4 8.6510 3.0480 13.0200 C.ar 1 APC 0.1613
|
| 44 |
+
32 H1 9.7196 -2.2388 13.0745 H 1 APC 0.0719
|
| 45 |
+
33 H2 10.2970 -3.7396 13.8751 H 1 APC 0.0719
|
| 46 |
+
34 H3 10.9262 -1.3416 15.6783 H 1 APC 0.0650
|
| 47 |
+
35 H4 9.9884 -1.2243 17.2059 H 1 APC 0.0650
|
| 48 |
+
36 H5 11.1667 0.8213 16.5612 H 1 APC 0.0651
|
| 49 |
+
37 H6 8.2113 1.0706 16.7366 H 1 APC 0.0648
|
| 50 |
+
38 H7 9.4265 0.6929 18.6224 H 1 APC 0.2100
|
| 51 |
+
39 H8 8.3709 3.1548 15.8209 H 1 APC 0.0676
|
| 52 |
+
40 H9 10.0884 4.6056 16.4848 H 1 APC 0.2101
|
| 53 |
+
41 H10 11.2877 2.8440 15.1539 H 1 APC 0.0996
|
| 54 |
+
42 H11 11.8250 3.8956 13.0310 H 1 APC 0.1349
|
| 55 |
+
43 H12 7.0840 4.5907 9.1774 H 1 APC 0.1820
|
| 56 |
+
44 H13 8.8095 4.8782 9.5277 H 1 APC 0.1820
|
| 57 |
+
45 H14 5.4321 2.3299 12.7297 H 1 APC 0.0996
|
| 58 |
+
@<TRIPOS>BOND
|
| 59 |
+
1 1 2 ar
|
| 60 |
+
2 1 3 ar
|
| 61 |
+
3 1 4 ar
|
| 62 |
+
4 8 1 1
|
| 63 |
+
5 5 6 ar
|
| 64 |
+
6 5 7 ar
|
| 65 |
+
7 5 8 1
|
| 66 |
+
8 12 5 1
|
| 67 |
+
9 9 10 ar
|
| 68 |
+
10 9 11 ar
|
| 69 |
+
11 9 12 1
|
| 70 |
+
12 9 13 1
|
| 71 |
+
13 13 14 1
|
| 72 |
+
14 14 15 1
|
| 73 |
+
15 15 16 1
|
| 74 |
+
16 15 17 1
|
| 75 |
+
17 16 21 1
|
| 76 |
+
18 17 18 1
|
| 77 |
+
19 17 19 1
|
| 78 |
+
20 19 20 1
|
| 79 |
+
21 19 21 1
|
| 80 |
+
22 21 22 1
|
| 81 |
+
23 22 23 1
|
| 82 |
+
24 22 31 1
|
| 83 |
+
25 23 24 2
|
| 84 |
+
26 24 25 1
|
| 85 |
+
27 25 26 ar
|
| 86 |
+
28 25 31 ar
|
| 87 |
+
29 26 27 1
|
| 88 |
+
30 26 28 ar
|
| 89 |
+
31 28 29 ar
|
| 90 |
+
32 29 30 ar
|
| 91 |
+
33 30 31 ar
|
| 92 |
+
34 12 32 1
|
| 93 |
+
35 12 33 1
|
| 94 |
+
36 14 34 1
|
| 95 |
+
37 14 35 1
|
| 96 |
+
38 15 36 1
|
| 97 |
+
39 17 37 1
|
| 98 |
+
40 18 38 1
|
| 99 |
+
41 19 39 1
|
| 100 |
+
42 20 40 1
|
| 101 |
+
43 21 41 1
|
| 102 |
+
44 23 42 1
|
| 103 |
+
45 27 43 1
|
| 104 |
+
46 27 44 1
|
| 105 |
+
47 29 45 1
|
| 106 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 107 |
+
1 APC 1
|
| 108 |
+
|
1ru1/1ru1_ligand.sdf
ADDED
|
@@ -0,0 +1,106 @@
|
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|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
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|
|
|
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|
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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 |
+
1ru1_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
9.7880 -3.5710 9.9220 P 0 0 0 0 0
|
| 6 |
+
10.1840 -2.2190 10.3700 O 0 0 0 0 0
|
| 7 |
+
10.8670 -4.3210 9.1410 O 0 0 0 0 0
|
| 8 |
+
8.4910 -3.5320 9.1350 O 0 0 0 0 0
|
| 9 |
+
8.4870 -4.1590 12.3790 P 0 0 0 0 0
|
| 10 |
+
7.3730 -3.3240 11.7950 O 0 0 0 0 0
|
| 11 |
+
8.1280 -5.4270 13.1010 O 0 0 0 0 0
|
| 12 |
+
9.5400 -4.5170 11.2260 O 0 0 0 0 0
|
| 13 |
+
8.4450 -2.7690 15.0150 P 0 0 0 0 0
|
| 14 |
+
6.9870 -2.6150 14.6580 O 0 0 0 0 0
|
| 15 |
+
8.7380 -3.7350 16.1200 O 0 0 0 0 0
|
| 16 |
+
9.4070 -3.1740 13.5620 C 0 0 0 0 0
|
| 17 |
+
8.8340 -1.2880 15.4460 O 0 0 0 0 0
|
| 18 |
+
10.0490 -0.8860 16.1610 C 0 0 0 0 0
|
| 19 |
+
10.1790 0.6090 16.1260 C 0 0 0 0 0
|
| 20 |
+
10.1930 1.0640 14.7590 O 0 0 0 0 0
|
| 21 |
+
9.2310 1.4640 16.8610 C 0 0 0 0 0
|
| 22 |
+
9.4760 1.5580 18.2330 O 0 0 0 0 0
|
| 23 |
+
9.3590 2.7890 16.1370 C 0 0 0 0 0
|
| 24 |
+
10.0240 3.7890 16.9660 O 0 0 0 0 0
|
| 25 |
+
10.2650 2.5070 14.9290 C 0 0 0 0 0
|
| 26 |
+
9.8510 3.0540 13.6420 N 0 0 0 0 0
|
| 27 |
+
10.7740 3.7340 12.7960 C 0 0 0 0 0
|
| 28 |
+
10.1770 4.1450 11.6790 N 0 0 0 0 0
|
| 29 |
+
8.8410 3.7060 11.8330 C 0 0 0 0 0
|
| 30 |
+
7.7680 3.8730 10.9400 C 0 0 0 0 0
|
| 31 |
+
7.8960 4.4900 9.8030 N 0 0 0 0 0
|
| 32 |
+
6.5280 3.3360 11.3380 N 0 0 0 0 0
|
| 33 |
+
6.4150 2.7180 12.4880 C 0 0 0 0 0
|
| 34 |
+
7.4350 2.4980 13.4560 N 0 0 0 0 0
|
| 35 |
+
8.6510 3.0480 13.0200 C 0 0 0 0 0
|
| 36 |
+
10.5345 -5.1851 8.8872 H 0 0 0 0 0
|
| 37 |
+
8.2593 -4.4214 8.8579 H 0 0 0 0 0
|
| 38 |
+
7.7457 -2.5499 11.3666 H 0 0 0 0 0
|
| 39 |
+
6.8989 -1.9792 13.9441 H 0 0 0 0 0
|
| 40 |
+
9.6882 -2.2404 13.0747 H 0 0 0 0 0
|
| 41 |
+
10.2711 -3.7557 13.8830 H 0 0 0 0 0
|
| 42 |
+
10.9181 -1.3375 15.6826 H 0 0 0 0 0
|
| 43 |
+
9.9888 -1.2212 17.1964 H 0 0 0 0 0
|
| 44 |
+
11.1104 0.7380 16.6774 H 0 0 0 0 0
|
| 45 |
+
8.2189 1.0593 16.8549 H 0 0 0 0 0
|
| 46 |
+
8.8183 2.1296 18.6359 H 0 0 0 0 0
|
| 47 |
+
8.3735 3.1712 15.8709 H 0 0 0 0 0
|
| 48 |
+
10.0891 4.6142 16.4797 H 0 0 0 0 0
|
| 49 |
+
11.2309 2.9603 15.1518 H 0 0 0 0 0
|
| 50 |
+
11.8259 3.8958 13.0312 H 0 0 0 0 0
|
| 51 |
+
8.8006 4.8744 9.5304 H 0 0 0 0 0
|
| 52 |
+
7.0918 4.5897 9.1835 H 0 0 0 0 0
|
| 53 |
+
5.4267 2.3277 12.7311 H 0 0 0 0 0
|
| 54 |
+
1 2 2 0 0 0
|
| 55 |
+
1 3 1 0 0 0
|
| 56 |
+
1 4 1 0 0 0
|
| 57 |
+
8 1 1 0 0 0
|
| 58 |
+
5 6 1 0 0 0
|
| 59 |
+
5 7 2 0 0 0
|
| 60 |
+
5 8 1 0 0 0
|
| 61 |
+
12 5 1 0 0 0
|
| 62 |
+
9 10 1 0 0 0
|
| 63 |
+
9 11 2 0 0 0
|
| 64 |
+
9 12 1 0 0 0
|
| 65 |
+
9 13 1 0 0 0
|
| 66 |
+
13 14 1 0 0 0
|
| 67 |
+
14 15 1 0 0 0
|
| 68 |
+
15 16 1 0 0 0
|
| 69 |
+
15 17 1 0 0 0
|
| 70 |
+
16 21 1 0 0 0
|
| 71 |
+
17 18 1 0 0 0
|
| 72 |
+
17 19 1 0 0 0
|
| 73 |
+
19 20 1 0 0 0
|
| 74 |
+
19 21 1 0 0 0
|
| 75 |
+
21 22 1 0 0 0
|
| 76 |
+
22 23 4 0 0 0
|
| 77 |
+
22 31 4 0 0 0
|
| 78 |
+
23 24 4 0 0 0
|
| 79 |
+
24 25 4 0 0 0
|
| 80 |
+
25 26 4 0 0 0
|
| 81 |
+
25 31 4 0 0 0
|
| 82 |
+
26 27 1 0 0 0
|
| 83 |
+
26 28 4 0 0 0
|
| 84 |
+
28 29 4 0 0 0
|
| 85 |
+
29 30 4 0 0 0
|
| 86 |
+
30 31 4 0 0 0
|
| 87 |
+
3 32 1 0 0 0
|
| 88 |
+
4 33 1 0 0 0
|
| 89 |
+
6 34 1 0 0 0
|
| 90 |
+
10 35 1 0 0 0
|
| 91 |
+
12 36 1 0 0 0
|
| 92 |
+
12 37 1 0 0 0
|
| 93 |
+
14 38 1 0 0 0
|
| 94 |
+
14 39 1 0 0 0
|
| 95 |
+
15 40 1 0 0 0
|
| 96 |
+
17 41 1 0 0 0
|
| 97 |
+
18 42 1 0 0 0
|
| 98 |
+
19 43 1 0 0 0
|
| 99 |
+
20 44 1 0 0 0
|
| 100 |
+
21 45 1 0 0 0
|
| 101 |
+
23 46 1 0 0 0
|
| 102 |
+
27 47 1 0 0 0
|
| 103 |
+
27 48 1 0 0 0
|
| 104 |
+
29 49 1 0 0 0
|
| 105 |
+
M END
|
| 106 |
+
$$$$
|
1ru1/1ru1_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1148 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N THR A 1 -2.518 16.685 6.603 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA THR A 1 -1.566 15.871 5.856 1.00 0.00 C
|
| 4 |
+
ATOM 3 C THR A 1 -2.070 14.437 5.718 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB THR A 1 -0.183 15.868 6.534 1.00 0.00 C
|
| 6 |
+
ATOM 5 O THR A 1 -2.779 13.936 6.593 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG2 THR A 1 0.803 14.991 5.768 1.00 0.00 C
|
| 8 |
+
ATOM 7 OG1 THR A 1 0.323 17.207 6.579 1.00 0.00 O
|
| 9 |
+
ATOM 8 N VAL A 2 -1.777 13.813 4.654 1.00 0.00 N
|
| 10 |
+
ATOM 9 CA VAL A 2 -2.155 12.415 4.480 1.00 0.00 C
|
| 11 |
+
ATOM 10 C VAL A 2 -0.992 11.511 4.883 1.00 0.00 C
|
| 12 |
+
ATOM 11 CB VAL A 2 -2.583 12.118 3.026 1.00 0.00 C
|
| 13 |
+
ATOM 12 O VAL A 2 0.114 11.641 4.354 1.00 0.00 O
|
| 14 |
+
ATOM 13 CG1 VAL A 2 -2.941 10.642 2.859 1.00 0.00 C
|
| 15 |
+
ATOM 14 CG2 VAL A 2 -3.759 13.006 2.624 1.00 0.00 C
|
| 16 |
+
ATOM 15 N ALA A 3 -1.244 10.690 5.866 1.00 0.00 N
|
| 17 |
+
ATOM 16 CA ALA A 3 -0.329 9.617 6.245 1.00 0.00 C
|
| 18 |
+
ATOM 17 C ALA A 3 -0.779 8.280 5.662 1.00 0.00 C
|
| 19 |
+
ATOM 18 CB ALA A 3 -0.221 9.522 7.765 1.00 0.00 C
|
| 20 |
+
ATOM 19 O ALA A 3 -1.970 7.963 5.669 1.00 0.00 O
|
| 21 |
+
ATOM 20 N TYR A 4 0.103 7.600 5.096 1.00 0.00 N
|
| 22 |
+
ATOM 21 CA TYR A 4 -0.176 6.241 4.646 1.00 0.00 C
|
| 23 |
+
ATOM 22 C TYR A 4 0.368 5.217 5.635 1.00 0.00 C
|
| 24 |
+
ATOM 23 CB TYR A 4 0.428 5.999 3.259 1.00 0.00 C
|
| 25 |
+
ATOM 24 O TYR A 4 1.566 5.201 5.926 1.00 0.00 O
|
| 26 |
+
ATOM 25 CG TYR A 4 -0.130 6.905 2.188 1.00 0.00 C
|
| 27 |
+
ATOM 26 CD1 TYR A 4 -1.294 6.567 1.500 1.00 0.00 C
|
| 28 |
+
ATOM 27 CD2 TYR A 4 0.505 8.098 1.861 1.00 0.00 C
|
| 29 |
+
ATOM 28 CE1 TYR A 4 -1.810 7.399 0.511 1.00 0.00 C
|
| 30 |
+
ATOM 29 CE2 TYR A 4 -0.003 8.936 0.874 1.00 0.00 C
|
| 31 |
+
ATOM 30 OH TYR A 4 -1.667 9.404 -0.772 1.00 0.00 O
|
| 32 |
+
ATOM 31 CZ TYR A 4 -1.159 8.579 0.206 1.00 0.00 C
|
| 33 |
+
ATOM 32 N ILE A 5 -0.499 4.390 6.124 1.00 0.00 N
|
| 34 |
+
ATOM 33 CA ILE A 5 -0.163 3.437 7.176 1.00 0.00 C
|
| 35 |
+
ATOM 34 C ILE A 5 -0.341 2.012 6.658 1.00 0.00 C
|
| 36 |
+
ATOM 35 CB ILE A 5 -1.027 3.660 8.437 1.00 0.00 C
|
| 37 |
+
ATOM 36 O ILE A 5 -1.373 1.685 6.066 1.00 0.00 O
|
| 38 |
+
ATOM 37 CG1 ILE A 5 -0.830 5.082 8.975 1.00 0.00 C
|
| 39 |
+
ATOM 38 CG2 ILE A 5 -0.696 2.619 9.510 1.00 0.00 C
|
| 40 |
+
ATOM 39 CD1 ILE A 5 -1.809 5.470 10.075 1.00 0.00 C
|
| 41 |
+
ATOM 40 N ALA A 6 0.654 1.195 6.873 1.00 0.00 N
|
| 42 |
+
ATOM 41 CA ALA A 6 0.551 -0.235 6.598 1.00 0.00 C
|
| 43 |
+
ATOM 42 C ALA A 6 0.052 -0.995 7.823 1.00 0.00 C
|
| 44 |
+
ATOM 43 CB ALA A 6 1.899 -0.788 6.144 1.00 0.00 C
|
| 45 |
+
ATOM 44 O ALA A 6 0.521 -0.762 8.940 1.00 0.00 O
|
| 46 |
+
ATOM 45 N ILE A 7 -0.903 -1.851 7.547 1.00 0.00 N
|
| 47 |
+
ATOM 46 CA ILE A 7 -1.347 -2.810 8.553 1.00 0.00 C
|
| 48 |
+
ATOM 47 C ILE A 7 -0.833 -4.205 8.199 1.00 0.00 C
|
| 49 |
+
ATOM 48 CB ILE A 7 -2.887 -2.824 8.679 1.00 0.00 C
|
| 50 |
+
ATOM 49 O ILE A 7 -0.946 -4.642 7.052 1.00 0.00 O
|
| 51 |
+
ATOM 50 CG1 ILE A 7 -3.411 -1.412 8.963 1.00 0.00 C
|
| 52 |
+
ATOM 51 CG2 ILE A 7 -3.331 -3.802 9.771 1.00 0.00 C
|
| 53 |
+
ATOM 52 CD1 ILE A 7 -4.930 -1.315 9.017 1.00 0.00 C
|
| 54 |
+
ATOM 53 N GLY A 8 -0.206 -4.827 9.178 1.00 0.00 N
|
| 55 |
+
ATOM 54 CA GLY A 8 0.180 -6.225 9.060 1.00 0.00 C
|
| 56 |
+
ATOM 55 C GLY A 8 -0.276 -7.071 10.234 1.00 0.00 C
|
| 57 |
+
ATOM 56 O GLY A 8 -0.083 -6.692 11.392 1.00 0.00 O
|
| 58 |
+
ATOM 57 N SER A 9 -0.985 -8.223 9.927 1.00 0.00 N
|
| 59 |
+
ATOM 58 CA SER A 9 -1.462 -9.111 10.982 1.00 0.00 C
|
| 60 |
+
ATOM 59 C SER A 9 -1.173 -10.571 10.649 1.00 0.00 C
|
| 61 |
+
ATOM 60 CB SER A 9 -2.963 -8.919 11.205 1.00 0.00 C
|
| 62 |
+
ATOM 61 O SER A 9 -1.323 -10.993 9.501 1.00 0.00 O
|
| 63 |
+
ATOM 62 OG SER A 9 -3.443 -9.814 12.194 1.00 0.00 O
|
| 64 |
+
ATOM 63 N ASN A 10 -0.700 -11.386 11.671 1.00 0.00 N
|
| 65 |
+
ATOM 64 CA ASN A 10 -0.312 -12.764 11.385 1.00 0.00 C
|
| 66 |
+
ATOM 65 C ASN A 10 -1.120 -13.758 12.216 1.00 0.00 C
|
| 67 |
+
ATOM 66 CB ASN A 10 1.185 -12.962 11.629 1.00 0.00 C
|
| 68 |
+
ATOM 67 O ASN A 10 -0.877 -14.964 12.157 1.00 0.00 O
|
| 69 |
+
ATOM 68 CG ASN A 10 1.582 -12.700 13.069 1.00 0.00 C
|
| 70 |
+
ATOM 69 ND2 ASN A 10 2.680 -13.309 13.501 1.00 0.00 N
|
| 71 |
+
ATOM 70 OD1 ASN A 10 0.907 -11.958 13.787 1.00 0.00 O
|
| 72 |
+
ATOM 71 N LEU A 11 -1.994 -13.505 13.111 1.00 0.00 N
|
| 73 |
+
ATOM 72 CA LEU A 11 -2.522 -14.500 14.037 1.00 0.00 C
|
| 74 |
+
ATOM 73 C LEU A 11 -3.830 -15.086 13.517 1.00 0.00 C
|
| 75 |
+
ATOM 74 CB LEU A 11 -2.739 -13.883 15.421 1.00 0.00 C
|
| 76 |
+
ATOM 75 O LEU A 11 -4.259 -14.769 12.405 1.00 0.00 O
|
| 77 |
+
ATOM 76 CG LEU A 11 -1.478 -13.535 16.214 1.00 0.00 C
|
| 78 |
+
ATOM 77 CD1 LEU A 11 -1.847 -12.806 17.502 1.00 0.00 C
|
| 79 |
+
ATOM 78 CD2 LEU A 11 -0.672 -14.792 16.517 1.00 0.00 C
|
| 80 |
+
ATOM 79 N ALA A 12 -4.358 -16.091 14.268 1.00 0.00 N
|
| 81 |
+
ATOM 80 CA ALA A 12 -5.435 -17.027 13.962 1.00 0.00 C
|
| 82 |
+
ATOM 81 C ALA A 12 -6.699 -16.289 13.532 1.00 0.00 C
|
| 83 |
+
ATOM 82 CB ALA A 12 -5.728 -17.916 15.169 1.00 0.00 C
|
| 84 |
+
ATOM 83 O ALA A 12 -7.468 -16.788 12.707 1.00 0.00 O
|
| 85 |
+
ATOM 84 N SER A 13 -6.804 -14.994 13.930 1.00 0.00 N
|
| 86 |
+
ATOM 85 CA SER A 13 -7.991 -14.272 13.484 1.00 0.00 C
|
| 87 |
+
ATOM 86 C SER A 13 -7.618 -12.943 12.836 1.00 0.00 C
|
| 88 |
+
ATOM 87 CB SER A 13 -8.942 -14.028 14.656 1.00 0.00 C
|
| 89 |
+
ATOM 88 O SER A 13 -7.977 -11.878 13.341 1.00 0.00 O
|
| 90 |
+
ATOM 89 OG SER A 13 -9.376 -15.256 15.216 1.00 0.00 O
|
| 91 |
+
ATOM 90 N PRO A 14 -6.906 -13.046 11.697 1.00 0.00 N
|
| 92 |
+
ATOM 91 CA PRO A 14 -6.323 -11.836 11.112 1.00 0.00 C
|
| 93 |
+
ATOM 92 C PRO A 14 -7.375 -10.796 10.736 1.00 0.00 C
|
| 94 |
+
ATOM 93 CB PRO A 14 -5.601 -12.359 9.867 1.00 0.00 C
|
| 95 |
+
ATOM 94 O PRO A 14 -7.157 -9.596 10.924 1.00 0.00 O
|
| 96 |
+
ATOM 95 CG PRO A 14 -6.176 -13.719 9.637 1.00 0.00 C
|
| 97 |
+
ATOM 96 CD PRO A 14 -6.696 -14.246 10.943 1.00 0.00 C
|
| 98 |
+
ATOM 97 N LEU A 15 -8.512 -11.330 10.386 1.00 0.00 N
|
| 99 |
+
ATOM 98 CA LEU A 15 -9.550 -10.401 9.950 1.00 0.00 C
|
| 100 |
+
ATOM 99 C LEU A 15 -10.086 -9.594 11.127 1.00 0.00 C
|
| 101 |
+
ATOM 100 CB LEU A 15 -10.695 -11.158 9.270 1.00 0.00 C
|
| 102 |
+
ATOM 101 O LEU A 15 -10.311 -8.387 11.006 1.00 0.00 O
|
| 103 |
+
ATOM 102 CG LEU A 15 -11.770 -10.300 8.602 1.00 0.00 C
|
| 104 |
+
ATOM 103 CD1 LEU A 15 -11.157 -9.450 7.494 1.00 0.00 C
|
| 105 |
+
ATOM 104 CD2 LEU A 15 -12.890 -11.178 8.053 1.00 0.00 C
|
| 106 |
+
ATOM 105 N GLU A 16 -10.289 -10.280 12.239 1.00 0.00 N
|
| 107 |
+
ATOM 106 CA GLU A 16 -10.766 -9.576 13.427 1.00 0.00 C
|
| 108 |
+
ATOM 107 C GLU A 16 -9.750 -8.539 13.898 1.00 0.00 C
|
| 109 |
+
ATOM 108 CB GLU A 16 -11.067 -10.567 14.553 1.00 0.00 C
|
| 110 |
+
ATOM 109 O GLU A 16 -10.120 -7.424 14.268 1.00 0.00 O
|
| 111 |
+
ATOM 110 CG GLU A 16 -12.298 -11.426 14.304 1.00 0.00 C
|
| 112 |
+
ATOM 111 CD GLU A 16 -12.546 -12.453 15.397 1.00 0.00 C
|
| 113 |
+
ATOM 112 OE1 GLU A 16 -11.804 -12.456 16.405 1.00 0.00 O
|
| 114 |
+
ATOM 113 OE2 GLU A 16 -13.488 -13.262 15.244 1.00 0.00 O
|
| 115 |
+
ATOM 114 N GLN A 17 -8.546 -8.815 13.815 1.00 0.00 N
|
| 116 |
+
ATOM 115 CA GLN A 17 -7.483 -7.925 14.271 1.00 0.00 C
|
| 117 |
+
ATOM 116 C GLN A 17 -7.368 -6.699 13.370 1.00 0.00 C
|
| 118 |
+
ATOM 117 CB GLN A 17 -6.146 -8.668 14.319 1.00 0.00 C
|
| 119 |
+
ATOM 118 O GLN A 17 -7.225 -5.575 13.858 1.00 0.00 O
|
| 120 |
+
ATOM 119 CG GLN A 17 -5.981 -9.556 15.546 1.00 0.00 C
|
| 121 |
+
ATOM 120 CD GLN A 17 -4.567 -10.085 15.701 1.00 0.00 C
|
| 122 |
+
ATOM 121 NE2 GLN A 17 -4.398 -11.080 16.565 1.00 0.00 N
|
| 123 |
+
ATOM 122 OE1 GLN A 17 -3.636 -9.604 15.048 1.00 0.00 O
|
| 124 |
+
ATOM 123 N VAL A 18 -7.400 -6.961 12.111 1.00 0.00 N
|
| 125 |
+
ATOM 124 CA VAL A 18 -7.273 -5.844 11.179 1.00 0.00 C
|
| 126 |
+
ATOM 125 C VAL A 18 -8.477 -4.915 11.320 1.00 0.00 C
|
| 127 |
+
ATOM 126 CB VAL A 18 -7.146 -6.335 9.719 1.00 0.00 C
|
| 128 |
+
ATOM 127 O VAL A 18 -8.328 -3.691 11.305 1.00 0.00 O
|
| 129 |
+
ATOM 128 CG1 VAL A 18 -7.308 -5.172 8.743 1.00 0.00 C
|
| 130 |
+
ATOM 129 CG2 VAL A 18 -5.804 -7.032 9.506 1.00 0.00 C
|
| 131 |
+
ATOM 130 N ASN A 19 -9.656 -5.509 11.539 1.00 0.00 N
|
| 132 |
+
ATOM 131 CA ASN A 19 -10.844 -4.681 11.714 1.00 0.00 C
|
| 133 |
+
ATOM 132 C ASN A 19 -10.764 -3.848 12.990 1.00 0.00 C
|
| 134 |
+
ATOM 133 CB ASN A 19 -12.105 -5.547 11.724 1.00 0.00 C
|
| 135 |
+
ATOM 134 O ASN A 19 -11.141 -2.675 12.996 1.00 0.00 O
|
| 136 |
+
ATOM 135 CG ASN A 19 -12.516 -5.997 10.336 1.00 0.00 C
|
| 137 |
+
ATOM 136 ND2 ASN A 19 -13.203 -7.131 10.259 1.00 0.00 N
|
| 138 |
+
ATOM 137 OD1 ASN A 19 -12.218 -5.331 9.340 1.00 0.00 O
|
| 139 |
+
ATOM 138 N ALA A 20 -10.289 -4.506 14.023 1.00 0.00 N
|
| 140 |
+
ATOM 139 CA ALA A 20 -10.110 -3.768 15.271 1.00 0.00 C
|
| 141 |
+
ATOM 140 C ALA A 20 -9.102 -2.635 15.098 1.00 0.00 C
|
| 142 |
+
ATOM 141 CB ALA A 20 -9.661 -4.709 16.385 1.00 0.00 C
|
| 143 |
+
ATOM 142 O ALA A 20 -9.300 -1.535 15.618 1.00 0.00 O
|
| 144 |
+
ATOM 143 N ALA A 21 -8.055 -2.895 14.366 1.00 0.00 N
|
| 145 |
+
ATOM 144 CA ALA A 21 -7.041 -1.877 14.098 1.00 0.00 C
|
| 146 |
+
ATOM 145 C ALA A 21 -7.626 -0.717 13.298 1.00 0.00 C
|
| 147 |
+
ATOM 146 CB ALA A 21 -5.856 -2.489 13.355 1.00 0.00 C
|
| 148 |
+
ATOM 147 O ALA A 21 -7.351 0.448 13.590 1.00 0.00 O
|
| 149 |
+
ATOM 148 N LEU A 22 -8.447 -1.032 12.306 1.00 0.00 N
|
| 150 |
+
ATOM 149 CA LEU A 22 -9.069 -0.002 11.483 1.00 0.00 C
|
| 151 |
+
ATOM 150 C LEU A 22 -9.989 0.882 12.318 1.00 0.00 C
|
| 152 |
+
ATOM 151 CB LEU A 22 -9.857 -0.636 10.334 1.00 0.00 C
|
| 153 |
+
ATOM 152 O LEU A 22 -9.981 2.106 12.172 1.00 0.00 O
|
| 154 |
+
ATOM 153 CG LEU A 22 -9.032 -1.225 9.188 1.00 0.00 C
|
| 155 |
+
ATOM 154 CD1 LEU A 22 -9.934 -1.979 8.218 1.00 0.00 C
|
| 156 |
+
ATOM 155 CD2 LEU A 22 -8.259 -0.127 8.466 1.00 0.00 C
|
| 157 |
+
ATOM 156 N LYS A 23 -10.737 0.232 13.159 1.00 0.00 N
|
| 158 |
+
ATOM 157 CA LYS A 23 -11.589 1.010 14.055 1.00 0.00 C
|
| 159 |
+
ATOM 158 C LYS A 23 -10.756 1.924 14.949 1.00 0.00 C
|
| 160 |
+
ATOM 159 CB LYS A 23 -12.455 0.085 14.910 1.00 0.00 C
|
| 161 |
+
ATOM 160 O LYS A 23 -11.069 3.107 15.102 1.00 0.00 O
|
| 162 |
+
ATOM 161 CG LYS A 23 -13.441 0.817 15.810 1.00 0.00 C
|
| 163 |
+
ATOM 162 CD LYS A 23 -14.281 -0.157 16.626 1.00 0.00 C
|
| 164 |
+
ATOM 163 CE LYS A 23 -15.248 0.575 17.547 1.00 0.00 C
|
| 165 |
+
ATOM 164 NZ LYS A 23 -15.912 -0.358 18.506 1.00 0.00 N
|
| 166 |
+
ATOM 165 N ALA A 24 -9.682 1.403 15.513 1.00 0.00 N
|
| 167 |
+
ATOM 166 CA ALA A 24 -8.820 2.181 16.400 1.00 0.00 C
|
| 168 |
+
ATOM 167 C ALA A 24 -8.154 3.330 15.650 1.00 0.00 C
|
| 169 |
+
ATOM 168 CB ALA A 24 -7.764 1.282 17.038 1.00 0.00 C
|
| 170 |
+
ATOM 169 O ALA A 24 -8.040 4.440 16.175 1.00 0.00 O
|
| 171 |
+
ATOM 170 N LEU A 25 -7.707 3.113 14.439 1.00 0.00 N
|
| 172 |
+
ATOM 171 CA LEU A 25 -7.134 4.170 13.613 1.00 0.00 C
|
| 173 |
+
ATOM 172 C LEU A 25 -8.156 5.272 13.353 1.00 0.00 C
|
| 174 |
+
ATOM 173 CB LEU A 25 -6.632 3.599 12.284 1.00 0.00 C
|
| 175 |
+
ATOM 174 O LEU A 25 -7.815 6.457 13.369 1.00 0.00 O
|
| 176 |
+
ATOM 175 CG LEU A 25 -5.326 2.805 12.338 1.00 0.00 C
|
| 177 |
+
ATOM 176 CD1 LEU A 25 -5.053 2.142 10.991 1.00 0.00 C
|
| 178 |
+
ATOM 177 CD2 LEU A 25 -4.166 3.710 12.738 1.00 0.00 C
|
| 179 |
+
ATOM 178 N GLY A 26 -9.387 4.874 13.136 1.00 0.00 N
|
| 180 |
+
ATOM 179 CA GLY A 26 -10.456 5.832 12.910 1.00 0.00 C
|
| 181 |
+
ATOM 180 C GLY A 26 -10.774 6.671 14.133 1.00 0.00 C
|
| 182 |
+
ATOM 181 O GLY A 26 -11.307 7.776 14.014 1.00 0.00 O
|
| 183 |
+
ATOM 182 N ASP A 27 -10.384 6.153 15.253 1.00 0.00 N
|
| 184 |
+
ATOM 183 CA ASP A 27 -10.696 6.826 16.510 1.00 0.00 C
|
| 185 |
+
ATOM 184 C ASP A 27 -9.563 7.759 16.931 1.00 0.00 C
|
| 186 |
+
ATOM 185 CB ASP A 27 -10.971 5.802 17.613 1.00 0.00 C
|
| 187 |
+
ATOM 186 O ASP A 27 -9.669 8.458 17.940 1.00 0.00 O
|
| 188 |
+
ATOM 187 CG ASP A 27 -12.294 5.079 17.435 1.00 0.00 C
|
| 189 |
+
ATOM 188 OD1 ASP A 27 -13.178 5.592 16.715 1.00 0.00 O
|
| 190 |
+
ATOM 189 OD2 ASP A 27 -12.456 3.987 18.022 1.00 0.00 O
|
| 191 |
+
ATOM 190 N ILE A 28 -8.469 7.769 16.207 1.00 0.00 N
|
| 192 |
+
ATOM 191 CA ILE A 28 -7.383 8.685 16.534 1.00 0.00 C
|
| 193 |
+
ATOM 192 C ILE A 28 -7.870 10.128 16.420 1.00 0.00 C
|
| 194 |
+
ATOM 193 CB ILE A 28 -6.158 8.459 15.620 1.00 0.00 C
|
| 195 |
+
ATOM 194 O ILE A 28 -8.458 10.512 15.406 1.00 0.00 O
|
| 196 |
+
ATOM 195 CG1 ILE A 28 -5.528 7.090 15.899 1.00 0.00 C
|
| 197 |
+
ATOM 196 CG2 ILE A 28 -5.133 9.582 15.803 1.00 0.00 C
|
| 198 |
+
ATOM 197 CD1 ILE A 28 -4.407 6.716 14.940 1.00 0.00 C
|
| 199 |
+
ATOM 198 N PRO A 29 -7.649 10.913 17.434 1.00 0.00 N
|
| 200 |
+
ATOM 199 CA PRO A 29 -8.100 12.306 17.369 1.00 0.00 C
|
| 201 |
+
ATOM 200 C PRO A 29 -7.517 13.060 16.176 1.00 0.00 C
|
| 202 |
+
ATOM 201 CB PRO A 29 -7.600 12.901 18.688 1.00 0.00 C
|
| 203 |
+
ATOM 202 O PRO A 29 -6.402 12.764 15.740 1.00 0.00 O
|
| 204 |
+
ATOM 203 CG PRO A 29 -6.470 12.015 19.102 1.00 0.00 C
|
| 205 |
+
ATOM 204 CD PRO A 29 -6.723 10.635 18.565 1.00 0.00 C
|
| 206 |
+
ATOM 205 N GLU A 30 -8.283 13.929 15.644 1.00 0.00 N
|
| 207 |
+
ATOM 206 CA GLU A 30 -7.850 14.845 14.592 1.00 0.00 C
|
| 208 |
+
ATOM 207 C GLU A 30 -7.390 14.082 13.353 1.00 0.00 C
|
| 209 |
+
ATOM 208 CB GLU A 30 -6.728 15.754 15.098 1.00 0.00 C
|
| 210 |
+
ATOM 209 O GLU A 30 -6.521 14.553 12.616 1.00 0.00 O
|
| 211 |
+
ATOM 210 CG GLU A 30 -7.142 16.661 16.247 1.00 0.00 C
|
| 212 |
+
ATOM 211 CD GLU A 30 -6.018 17.561 16.736 1.00 0.00 C
|
| 213 |
+
ATOM 212 OE1 GLU A 30 -5.597 18.469 15.984 1.00 0.00 O
|
| 214 |
+
ATOM 213 OE2 GLU A 30 -5.556 17.356 17.881 1.00 0.00 O
|
| 215 |
+
ATOM 214 N SER A 31 -7.957 12.980 13.234 1.00 0.00 N
|
| 216 |
+
ATOM 215 CA SER A 31 -7.630 12.117 12.103 1.00 0.00 C
|
| 217 |
+
ATOM 216 C SER A 31 -8.885 11.478 11.515 1.00 0.00 C
|
| 218 |
+
ATOM 217 CB SER A 31 -6.644 11.029 12.525 1.00 0.00 C
|
| 219 |
+
ATOM 218 O SER A 31 -9.876 11.282 12.222 1.00 0.00 O
|
| 220 |
+
ATOM 219 OG SER A 31 -5.489 11.599 13.117 1.00 0.00 O
|
| 221 |
+
ATOM 220 N HIS A 32 -8.831 11.203 10.263 1.00 0.00 N
|
| 222 |
+
ATOM 221 CA HIS A 32 -9.919 10.496 9.596 1.00 0.00 C
|
| 223 |
+
ATOM 222 C HIS A 32 -9.395 9.637 8.449 1.00 0.00 C
|
| 224 |
+
ATOM 223 CB HIS A 32 -10.962 11.487 9.075 1.00 0.00 C
|
| 225 |
+
ATOM 224 O HIS A 32 -8.520 10.068 7.694 1.00 0.00 O
|
| 226 |
+
ATOM 225 CG HIS A 32 -10.446 12.394 8.004 1.00 0.00 C
|
| 227 |
+
ATOM 226 CD2 HIS A 32 -10.534 12.315 6.654 1.00 0.00 C
|
| 228 |
+
ATOM 227 ND1 HIS A 32 -9.739 13.543 8.279 1.00 0.00 N
|
| 229 |
+
ATOM 228 CE1 HIS A 32 -9.415 14.137 7.141 1.00 0.00 C
|
| 230 |
+
ATOM 229 NE2 HIS A 32 -9.885 13.411 6.141 1.00 0.00 N
|
| 231 |
+
ATOM 230 N ILE A 33 -9.928 8.433 8.423 1.00 0.00 N
|
| 232 |
+
ATOM 231 CA ILE A 33 -9.542 7.494 7.374 1.00 0.00 C
|
| 233 |
+
ATOM 232 C ILE A 33 -10.167 7.919 6.047 1.00 0.00 C
|
| 234 |
+
ATOM 233 CB ILE A 33 -9.963 6.050 7.727 1.00 0.00 C
|
| 235 |
+
ATOM 234 O ILE A 33 -11.387 8.063 5.946 1.00 0.00 O
|
| 236 |
+
ATOM 235 CG1 ILE A 33 -9.163 5.539 8.930 1.00 0.00 C
|
| 237 |
+
ATOM 236 CG2 ILE A 33 -9.786 5.126 6.518 1.00 0.00 C
|
| 238 |
+
ATOM 237 CD1 ILE A 33 -9.574 4.151 9.403 1.00 0.00 C
|
| 239 |
+
ATOM 238 N LEU A 34 -9.371 8.142 4.989 1.00 0.00 N
|
| 240 |
+
ATOM 239 CA LEU A 34 -9.840 8.513 3.659 1.00 0.00 C
|
| 241 |
+
ATOM 240 C LEU A 34 -10.220 7.276 2.851 1.00 0.00 C
|
| 242 |
+
ATOM 241 CB LEU A 34 -8.766 9.312 2.916 1.00 0.00 C
|
| 243 |
+
ATOM 242 O LEU A 34 -11.239 7.272 2.157 1.00 0.00 O
|
| 244 |
+
ATOM 243 CG LEU A 34 -8.407 10.677 3.505 1.00 0.00 C
|
| 245 |
+
ATOM 244 CD1 LEU A 34 -7.255 11.304 2.727 1.00 0.00 C
|
| 246 |
+
ATOM 245 CD2 LEU A 34 -9.622 11.597 3.503 1.00 0.00 C
|
| 247 |
+
ATOM 246 N THR A 35 -9.373 6.283 2.909 1.00 0.00 N
|
| 248 |
+
ATOM 247 CA THR A 35 -9.622 5.043 2.182 1.00 0.00 C
|
| 249 |
+
ATOM 248 C THR A 35 -8.753 3.913 2.725 1.00 0.00 C
|
| 250 |
+
ATOM 249 CB THR A 35 -9.358 5.218 0.675 1.00 0.00 C
|
| 251 |
+
ATOM 250 O THR A 35 -7.751 4.162 3.399 1.00 0.00 O
|
| 252 |
+
ATOM 251 CG2 THR A 35 -7.868 5.376 0.391 1.00 0.00 C
|
| 253 |
+
ATOM 252 OG1 THR A 35 -9.847 4.067 -0.026 1.00 0.00 O
|
| 254 |
+
ATOM 253 N VAL A 36 -9.211 2.722 2.497 1.00 0.00 N
|
| 255 |
+
ATOM 254 CA VAL A 36 -8.529 1.491 2.883 1.00 0.00 C
|
| 256 |
+
ATOM 255 C VAL A 36 -8.418 0.561 1.677 1.00 0.00 C
|
| 257 |
+
ATOM 256 CB VAL A 36 -9.259 0.776 4.042 1.00 0.00 C
|
| 258 |
+
ATOM 257 O VAL A 36 -9.379 0.397 0.923 1.00 0.00 O
|
| 259 |
+
ATOM 258 CG1 VAL A 36 -8.480 -0.460 4.490 1.00 0.00 C
|
| 260 |
+
ATOM 259 CG2 VAL A 36 -9.466 1.734 5.213 1.00 0.00 C
|
| 261 |
+
ATOM 260 N SER A 37 -7.264 -0.028 1.512 1.00 0.00 N
|
| 262 |
+
ATOM 261 CA SER A 37 -7.095 -0.982 0.420 1.00 0.00 C
|
| 263 |
+
ATOM 262 C SER A 37 -7.839 -2.283 0.702 1.00 0.00 C
|
| 264 |
+
ATOM 263 CB SER A 37 -5.613 -1.274 0.187 1.00 0.00 C
|
| 265 |
+
ATOM 264 O SER A 37 -8.332 -2.493 1.812 1.00 0.00 O
|
| 266 |
+
ATOM 265 OG SER A 37 -5.094 -2.099 1.216 1.00 0.00 O
|
| 267 |
+
ATOM 266 N SER A 38 -7.861 -3.088 -0.283 1.00 0.00 N
|
| 268 |
+
ATOM 267 CA SER A 38 -8.207 -4.486 -0.048 1.00 0.00 C
|
| 269 |
+
ATOM 268 C SER A 38 -7.201 -5.155 0.883 1.00 0.00 C
|
| 270 |
+
ATOM 269 CB SER A 38 -8.277 -5.251 -1.371 1.00 0.00 C
|
| 271 |
+
ATOM 270 O SER A 38 -6.151 -4.584 1.185 1.00 0.00 O
|
| 272 |
+
ATOM 271 OG SER A 38 -9.176 -4.621 -2.269 1.00 0.00 O
|
| 273 |
+
ATOM 272 N PHE A 39 -7.630 -6.298 1.312 1.00 0.00 N
|
| 274 |
+
ATOM 273 CA PHE A 39 -6.706 -7.092 2.115 1.00 0.00 C
|
| 275 |
+
ATOM 274 C PHE A 39 -5.865 -8.002 1.229 1.00 0.00 C
|
| 276 |
+
ATOM 275 CB PHE A 39 -7.471 -7.925 3.148 1.00 0.00 C
|
| 277 |
+
ATOM 276 O PHE A 39 -6.379 -8.610 0.288 1.00 0.00 O
|
| 278 |
+
ATOM 277 CG PHE A 39 -8.316 -7.105 4.085 1.00 0.00 C
|
| 279 |
+
ATOM 278 CD1 PHE A 39 -7.846 -5.899 4.592 1.00 0.00 C
|
| 280 |
+
ATOM 279 CD2 PHE A 39 -9.581 -7.539 4.459 1.00 0.00 C
|
| 281 |
+
ATOM 280 CE1 PHE A 39 -8.625 -5.137 5.459 1.00 0.00 C
|
| 282 |
+
ATOM 281 CE2 PHE A 39 -10.367 -6.784 5.325 1.00 0.00 C
|
| 283 |
+
ATOM 282 CZ PHE A 39 -9.886 -5.584 5.825 1.00 0.00 C
|
| 284 |
+
ATOM 283 N TYR A 40 -4.555 -7.954 1.520 1.00 0.00 N
|
| 285 |
+
ATOM 284 CA TYR A 40 -3.596 -8.762 0.778 1.00 0.00 C
|
| 286 |
+
ATOM 285 C TYR A 40 -2.948 -9.806 1.681 1.00 0.00 C
|
| 287 |
+
ATOM 286 CB TYR A 40 -2.516 -7.874 0.150 1.00 0.00 C
|
| 288 |
+
ATOM 287 O TYR A 40 -2.589 -9.511 2.823 1.00 0.00 O
|
| 289 |
+
ATOM 288 CG TYR A 40 -3.029 -6.990 -0.961 1.00 0.00 C
|
| 290 |
+
ATOM 289 CD1 TYR A 40 -2.807 -7.317 -2.297 1.00 0.00 C
|
| 291 |
+
ATOM 290 CD2 TYR A 40 -3.736 -5.826 -0.678 1.00 0.00 C
|
| 292 |
+
ATOM 291 CE1 TYR A 40 -3.276 -6.505 -3.324 1.00 0.00 C
|
| 293 |
+
ATOM 292 CE2 TYR A 40 -4.209 -5.006 -1.696 1.00 0.00 C
|
| 294 |
+
ATOM 293 OH TYR A 40 -4.441 -4.545 -4.027 1.00 0.00 O
|
| 295 |
+
ATOM 294 CZ TYR A 40 -3.975 -5.353 -3.014 1.00 0.00 C
|
| 296 |
+
ATOM 295 N ARG A 41 -2.854 -10.925 1.095 1.00 0.00 N
|
| 297 |
+
ATOM 296 CA ARG A 41 -2.201 -12.021 1.803 1.00 0.00 C
|
| 298 |
+
ATOM 297 C ARG A 41 -0.810 -12.288 1.236 1.00 0.00 C
|
| 299 |
+
ATOM 298 CB ARG A 41 -3.050 -13.292 1.729 1.00 0.00 C
|
| 300 |
+
ATOM 299 O ARG A 41 -0.614 -12.261 0.020 1.00 0.00 O
|
| 301 |
+
ATOM 300 CG ARG A 41 -2.605 -14.387 2.685 1.00 0.00 C
|
| 302 |
+
ATOM 301 CD ARG A 41 -3.599 -15.539 2.726 1.00 0.00 C
|
| 303 |
+
ATOM 302 NE ARG A 41 -3.201 -16.561 3.690 1.00 0.00 N
|
| 304 |
+
ATOM 303 NH1 ARG A 41 -4.636 -18.179 2.879 1.00 0.00 N
|
| 305 |
+
ATOM 304 NH2 ARG A 41 -3.268 -18.642 4.660 1.00 0.00 N
|
| 306 |
+
ATOM 305 CZ ARG A 41 -3.703 -17.792 3.741 1.00 0.00 C
|
| 307 |
+
ATOM 306 N THR A 42 0.156 -12.423 2.168 1.00 0.00 N
|
| 308 |
+
ATOM 307 CA THR A 42 1.492 -12.828 1.745 1.00 0.00 C
|
| 309 |
+
ATOM 308 C THR A 42 1.695 -14.326 1.953 1.00 0.00 C
|
| 310 |
+
ATOM 309 CB THR A 42 2.579 -12.050 2.509 1.00 0.00 C
|
| 311 |
+
ATOM 310 O THR A 42 0.994 -14.947 2.756 1.00 0.00 O
|
| 312 |
+
ATOM 311 CG2 THR A 42 2.518 -10.560 2.187 1.00 0.00 C
|
| 313 |
+
ATOM 312 OG1 THR A 42 2.387 -12.232 3.918 1.00 0.00 O
|
| 314 |
+
ATOM 313 N PRO A 43 2.430 -14.906 1.032 1.00 0.00 N
|
| 315 |
+
ATOM 314 CA PRO A 43 2.734 -16.316 1.290 1.00 0.00 C
|
| 316 |
+
ATOM 315 C PRO A 43 3.306 -16.548 2.688 1.00 0.00 C
|
| 317 |
+
ATOM 316 CB PRO A 43 3.766 -16.658 0.214 1.00 0.00 C
|
| 318 |
+
ATOM 317 O PRO A 43 3.782 -15.609 3.328 1.00 0.00 O
|
| 319 |
+
ATOM 318 CG PRO A 43 4.262 -15.334 -0.274 1.00 0.00 C
|
| 320 |
+
ATOM 319 CD PRO A 43 3.299 -14.271 0.170 1.00 0.00 C
|
| 321 |
+
ATOM 320 N PRO A 44 3.020 -17.748 3.332 1.00 0.00 N
|
| 322 |
+
ATOM 321 CA PRO A 44 3.418 -18.033 4.712 1.00 0.00 C
|
| 323 |
+
ATOM 322 C PRO A 44 4.756 -17.400 5.083 1.00 0.00 C
|
| 324 |
+
ATOM 323 CB PRO A 44 3.510 -19.561 4.743 1.00 0.00 C
|
| 325 |
+
ATOM 324 O PRO A 44 5.707 -17.450 4.299 1.00 0.00 O
|
| 326 |
+
ATOM 325 CG PRO A 44 2.788 -20.013 3.515 1.00 0.00 C
|
| 327 |
+
ATOM 326 CD PRO A 44 2.791 -18.888 2.519 1.00 0.00 C
|
| 328 |
+
ATOM 327 N PRO A 45 4.645 -16.799 6.468 1.00 0.00 N
|
| 329 |
+
ATOM 328 CA PRO A 45 3.431 -16.887 7.282 1.00 0.00 C
|
| 330 |
+
ATOM 329 C PRO A 45 2.323 -15.959 6.790 1.00 0.00 C
|
| 331 |
+
ATOM 330 CB PRO A 45 3.910 -16.473 8.676 1.00 0.00 C
|
| 332 |
+
ATOM 331 O PRO A 45 2.585 -15.032 6.020 1.00 0.00 O
|
| 333 |
+
ATOM 332 CG PRO A 45 5.123 -15.635 8.429 1.00 0.00 C
|
| 334 |
+
ATOM 333 CD PRO A 45 5.665 -15.968 7.069 1.00 0.00 C
|
| 335 |
+
ATOM 334 N ASP A 46 1.146 -16.409 6.736 1.00 0.00 N
|
| 336 |
+
ATOM 335 CA ASP A 46 -0.092 -15.862 6.190 1.00 0.00 C
|
| 337 |
+
ATOM 336 C ASP A 46 -0.470 -14.556 6.884 1.00 0.00 C
|
| 338 |
+
ATOM 337 CB ASP A 46 -1.230 -16.877 6.322 1.00 0.00 C
|
| 339 |
+
ATOM 338 O ASP A 46 -1.153 -14.566 7.910 1.00 0.00 O
|
| 340 |
+
ATOM 339 CG ASP A 46 -1.140 -18.005 5.311 1.00 0.00 C
|
| 341 |
+
ATOM 340 OD1 ASP A 46 -0.547 -17.809 4.229 1.00 0.00 O
|
| 342 |
+
ATOM 341 OD2 ASP A 46 -1.668 -19.102 5.599 1.00 0.00 O
|
| 343 |
+
ATOM 342 N TYR A 47 0.273 -13.479 6.402 1.00 0.00 N
|
| 344 |
+
ATOM 343 CA TYR A 47 -0.129 -12.192 6.957 1.00 0.00 C
|
| 345 |
+
ATOM 344 C TYR A 47 -1.204 -11.540 6.097 1.00 0.00 C
|
| 346 |
+
ATOM 345 CB TYR A 47 1.078 -11.258 7.080 1.00 0.00 C
|
| 347 |
+
ATOM 346 O TYR A 47 -1.222 -11.714 4.875 1.00 0.00 O
|
| 348 |
+
ATOM 347 CG TYR A 47 2.050 -11.662 8.162 1.00 0.00 C
|
| 349 |
+
ATOM 348 CD1 TYR A 47 2.180 -10.907 9.326 1.00 0.00 C
|
| 350 |
+
ATOM 349 CD2 TYR A 47 2.840 -12.797 8.025 1.00 0.00 C
|
| 351 |
+
ATOM 350 CE1 TYR A 47 3.075 -11.274 10.326 1.00 0.00 C
|
| 352 |
+
ATOM 351 CE2 TYR A 47 3.738 -13.174 9.017 1.00 0.00 C
|
| 353 |
+
ATOM 352 OH TYR A 47 4.736 -12.775 11.149 1.00 0.00 O
|
| 354 |
+
ATOM 353 CZ TYR A 47 3.848 -12.408 10.163 1.00 0.00 C
|
| 355 |
+
ATOM 354 N LEU A 48 -2.142 -10.961 6.787 1.00 0.00 N
|
| 356 |
+
ATOM 355 CA LEU A 48 -3.062 -10.051 6.116 1.00 0.00 C
|
| 357 |
+
ATOM 356 C LEU A 48 -2.545 -8.617 6.168 1.00 0.00 C
|
| 358 |
+
ATOM 357 CB LEU A 48 -4.452 -10.128 6.754 1.00 0.00 C
|
| 359 |
+
ATOM 358 O LEU A 48 -2.199 -8.117 7.240 1.00 0.00 O
|
| 360 |
+
ATOM 359 CG LEU A 48 -5.614 -9.598 5.914 1.00 0.00 C
|
| 361 |
+
ATOM 360 CD1 LEU A 48 -5.818 -10.472 4.680 1.00 0.00 C
|
| 362 |
+
ATOM 361 CD2 LEU A 48 -6.891 -9.533 6.746 1.00 0.00 C
|
| 363 |
+
ATOM 362 N ASN A 49 -2.419 -8.070 4.985 1.00 0.00 N
|
| 364 |
+
ATOM 363 CA ASN A 49 -1.875 -6.721 4.869 1.00 0.00 C
|
| 365 |
+
ATOM 364 C ASN A 49 -2.884 -5.762 4.244 1.00 0.00 C
|
| 366 |
+
ATOM 365 CB ASN A 49 -0.579 -6.733 4.056 1.00 0.00 C
|
| 367 |
+
ATOM 366 O ASN A 49 -3.697 -6.165 3.410 1.00 0.00 O
|
| 368 |
+
ATOM 367 CG ASN A 49 0.477 -7.642 4.654 1.00 0.00 C
|
| 369 |
+
ATOM 368 ND2 ASN A 49 0.585 -8.854 4.122 1.00 0.00 N
|
| 370 |
+
ATOM 369 OD1 ASN A 49 1.187 -7.258 5.586 1.00 0.00 O
|
| 371 |
+
ATOM 370 N ALA A 50 -2.868 -4.559 4.671 1.00 0.00 N
|
| 372 |
+
ATOM 371 CA ALA A 50 -3.657 -3.478 4.087 1.00 0.00 C
|
| 373 |
+
ATOM 372 C ALA A 50 -2.941 -2.137 4.230 1.00 0.00 C
|
| 374 |
+
ATOM 373 CB ALA A 50 -5.036 -3.413 4.738 1.00 0.00 C
|
| 375 |
+
ATOM 374 O ALA A 50 -2.033 -1.996 5.052 1.00 0.00 O
|
| 376 |
+
ATOM 375 N ALA A 51 -3.329 -1.239 3.376 1.00 0.00 N
|
| 377 |
+
ATOM 376 CA ALA A 51 -2.877 0.147 3.473 1.00 0.00 C
|
| 378 |
+
ATOM 377 C ALA A 51 -4.041 1.082 3.788 1.00 0.00 C
|
| 379 |
+
ATOM 378 CB ALA A 51 -2.189 0.574 2.178 1.00 0.00 C
|
| 380 |
+
ATOM 379 O ALA A 51 -5.155 0.883 3.298 1.00 0.00 O
|
| 381 |
+
ATOM 380 N VAL A 52 -3.761 2.062 4.561 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA VAL A 52 -4.748 3.061 4.956 1.00 0.00 C
|
| 383 |
+
ATOM 382 C VAL A 52 -4.230 4.459 4.625 1.00 0.00 C
|
| 384 |
+
ATOM 383 CB VAL A 52 -5.087 2.962 6.460 1.00 0.00 C
|
| 385 |
+
ATOM 384 O VAL A 52 -3.094 4.802 4.961 1.00 0.00 O
|
| 386 |
+
ATOM 385 CG1 VAL A 52 -6.101 4.032 6.857 1.00 0.00 C
|
| 387 |
+
ATOM 386 CG2 VAL A 52 -5.618 1.569 6.795 1.00 0.00 C
|
| 388 |
+
ATOM 387 N ALA A 53 -5.024 5.181 3.952 1.00 0.00 N
|
| 389 |
+
ATOM 388 CA ALA A 53 -4.797 6.620 3.852 1.00 0.00 C
|
| 390 |
+
ATOM 389 C ALA A 53 -5.540 7.370 4.954 1.00 0.00 C
|
| 391 |
+
ATOM 390 CB ALA A 53 -5.226 7.134 2.480 1.00 0.00 C
|
| 392 |
+
ATOM 391 O ALA A 53 -6.771 7.321 5.026 1.00 0.00 O
|
| 393 |
+
ATOM 392 N LEU A 54 -4.800 8.023 5.769 1.00 0.00 N
|
| 394 |
+
ATOM 393 CA LEU A 54 -5.321 8.725 6.937 1.00 0.00 C
|
| 395 |
+
ATOM 394 C LEU A 54 -5.000 10.214 6.865 1.00 0.00 C
|
| 396 |
+
ATOM 395 CB LEU A 54 -4.745 8.128 8.223 1.00 0.00 C
|
| 397 |
+
ATOM 396 O LEU A 54 -3.828 10.599 6.816 1.00 0.00 O
|
| 398 |
+
ATOM 397 CG LEU A 54 -5.356 8.624 9.534 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD1 LEU A 54 -6.647 7.872 9.836 1.00 0.00 C
|
| 400 |
+
ATOM 399 CD2 LEU A 54 -4.361 8.471 10.680 1.00 0.00 C
|
| 401 |
+
ATOM 400 N GLU A 55 -5.970 10.993 6.753 1.00 0.00 N
|
| 402 |
+
ATOM 401 CA GLU A 55 -5.762 12.430 6.906 1.00 0.00 C
|
| 403 |
+
ATOM 402 C GLU A 55 -5.648 12.815 8.379 1.00 0.00 C
|
| 404 |
+
ATOM 403 CB GLU A 55 -6.900 13.211 6.244 1.00 0.00 C
|
| 405 |
+
ATOM 404 O GLU A 55 -6.494 12.437 9.193 1.00 0.00 O
|
| 406 |
+
ATOM 405 CG GLU A 55 -6.679 14.717 6.221 1.00 0.00 C
|
| 407 |
+
ATOM 406 CD GLU A 55 -7.791 15.475 5.514 1.00 0.00 C
|
| 408 |
+
ATOM 407 OE1 GLU A 55 -8.981 15.233 5.820 1.00 0.00 O
|
| 409 |
+
ATOM 408 OE2 GLU A 55 -7.470 16.318 4.646 1.00 0.00 O
|
| 410 |
+
ATOM 409 N THR A 56 -4.610 13.554 8.698 1.00 0.00 N
|
| 411 |
+
ATOM 410 CA THR A 56 -4.374 13.875 10.102 1.00 0.00 C
|
| 412 |
+
ATOM 411 C THR A 56 -3.733 15.253 10.241 1.00 0.00 C
|
| 413 |
+
ATOM 412 CB THR A 56 -3.477 12.818 10.774 1.00 0.00 C
|
| 414 |
+
ATOM 413 O THR A 56 -3.013 15.701 9.347 1.00 0.00 O
|
| 415 |
+
ATOM 414 CG2 THR A 56 -2.085 12.802 10.150 1.00 0.00 C
|
| 416 |
+
ATOM 415 OG1 THR A 56 -3.360 13.116 12.169 1.00 0.00 O
|
| 417 |
+
ATOM 416 N SER A 57 -3.984 15.912 11.315 1.00 0.00 N
|
| 418 |
+
ATOM 417 CA SER A 57 -3.314 17.162 11.658 1.00 0.00 C
|
| 419 |
+
ATOM 418 C SER A 57 -2.249 16.942 12.727 1.00 0.00 C
|
| 420 |
+
ATOM 419 CB SER A 57 -4.327 18.199 12.143 1.00 0.00 C
|
| 421 |
+
ATOM 420 O SER A 57 -1.600 17.892 13.169 1.00 0.00 O
|
| 422 |
+
ATOM 421 OG SER A 57 -4.937 17.779 13.352 1.00 0.00 O
|
| 423 |
+
ATOM 422 N LEU A 58 -2.107 15.765 13.131 1.00 0.00 N
|
| 424 |
+
ATOM 423 CA LEU A 58 -1.097 15.443 14.132 1.00 0.00 C
|
| 425 |
+
ATOM 424 C LEU A 58 0.305 15.532 13.537 1.00 0.00 C
|
| 426 |
+
ATOM 425 CB LEU A 58 -1.334 14.043 14.704 1.00 0.00 C
|
| 427 |
+
ATOM 426 O LEU A 58 0.484 15.351 12.331 1.00 0.00 O
|
| 428 |
+
ATOM 427 CG LEU A 58 -2.664 13.823 15.425 1.00 0.00 C
|
| 429 |
+
ATOM 428 CD1 LEU A 58 -2.803 12.363 15.845 1.00 0.00 C
|
| 430 |
+
ATOM 429 CD2 LEU A 58 -2.776 14.744 16.635 1.00 0.00 C
|
| 431 |
+
ATOM 430 N ALA A 59 1.275 15.768 14.364 1.00 0.00 N
|
| 432 |
+
ATOM 431 CA ALA A 59 2.675 15.628 13.973 1.00 0.00 C
|
| 433 |
+
ATOM 432 C ALA A 59 3.050 14.160 13.789 1.00 0.00 C
|
| 434 |
+
ATOM 433 CB ALA A 59 3.585 16.281 15.010 1.00 0.00 C
|
| 435 |
+
ATOM 434 O ALA A 59 2.428 13.276 14.382 1.00 0.00 O
|
| 436 |
+
ATOM 435 N PRO A 60 4.079 13.869 13.021 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA PRO A 60 4.472 12.485 12.740 1.00 0.00 C
|
| 438 |
+
ATOM 437 C PRO A 60 4.715 11.670 14.008 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB PRO A 60 5.764 12.642 11.935 1.00 0.00 C
|
| 440 |
+
ATOM 439 O PRO A 60 4.256 10.530 14.110 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG PRO A 60 5.629 13.963 11.248 1.00 0.00 C
|
| 442 |
+
ATOM 441 CD PRO A 60 4.875 14.895 12.153 1.00 0.00 C
|
| 443 |
+
ATOM 442 N GLU A 61 5.442 12.214 14.951 1.00 0.00 N
|
| 444 |
+
ATOM 443 CA GLU A 61 5.765 11.458 16.158 1.00 0.00 C
|
| 445 |
+
ATOM 444 C GLU A 61 4.527 11.255 17.029 1.00 0.00 C
|
| 446 |
+
ATOM 445 CB GLU A 61 6.860 12.165 16.958 1.00 0.00 C
|
| 447 |
+
ATOM 446 O GLU A 61 4.417 10.250 17.735 1.00 0.00 O
|
| 448 |
+
ATOM 447 CG GLU A 61 8.252 12.013 16.361 1.00 0.00 C
|
| 449 |
+
ATOM 448 CD GLU A 61 9.366 12.361 17.336 1.00 0.00 C
|
| 450 |
+
ATOM 449 OE1 GLU A 61 9.072 12.610 18.527 1.00 0.00 O
|
| 451 |
+
ATOM 450 OE2 GLU A 61 10.540 12.386 16.905 1.00 0.00 O
|
| 452 |
+
ATOM 451 N GLU A 62 3.615 12.234 16.983 1.00 0.00 N
|
| 453 |
+
ATOM 452 CA GLU A 62 2.355 12.053 17.699 1.00 0.00 C
|
| 454 |
+
ATOM 453 C GLU A 62 1.535 10.918 17.093 1.00 0.00 C
|
| 455 |
+
ATOM 454 CB GLU A 62 1.543 13.351 17.693 1.00 0.00 C
|
| 456 |
+
ATOM 455 O GLU A 62 0.949 10.113 17.819 1.00 0.00 O
|
| 457 |
+
ATOM 456 CG GLU A 62 2.154 14.464 18.531 1.00 0.00 C
|
| 458 |
+
ATOM 457 CD GLU A 62 1.386 15.772 18.445 1.00 0.00 C
|
| 459 |
+
ATOM 458 OE1 GLU A 62 0.701 16.008 17.422 1.00 0.00 O
|
| 460 |
+
ATOM 459 OE2 GLU A 62 1.470 16.569 19.405 1.00 0.00 O
|
| 461 |
+
ATOM 460 N LEU A 63 1.487 10.922 15.767 1.00 0.00 N
|
| 462 |
+
ATOM 461 CA LEU A 63 0.791 9.827 15.099 1.00 0.00 C
|
| 463 |
+
ATOM 462 C LEU A 63 1.458 8.491 15.407 1.00 0.00 C
|
| 464 |
+
ATOM 463 CB LEU A 63 0.758 10.057 13.585 1.00 0.00 C
|
| 465 |
+
ATOM 464 O LEU A 63 0.776 7.492 15.646 1.00 0.00 O
|
| 466 |
+
ATOM 465 CG LEU A 63 0.054 8.986 12.752 1.00 0.00 C
|
| 467 |
+
ATOM 466 CD1 LEU A 63 -1.394 8.829 13.204 1.00 0.00 C
|
| 468 |
+
ATOM 467 CD2 LEU A 63 0.123 9.331 11.268 1.00 0.00 C
|
| 469 |
+
ATOM 468 N LEU A 64 2.744 8.437 15.443 1.00 0.00 N
|
| 470 |
+
ATOM 469 CA LEU A 64 3.494 7.236 15.799 1.00 0.00 C
|
| 471 |
+
ATOM 470 C LEU A 64 3.093 6.737 17.184 1.00 0.00 C
|
| 472 |
+
ATOM 471 CB LEU A 64 4.999 7.513 15.760 1.00 0.00 C
|
| 473 |
+
ATOM 472 O LEU A 64 2.871 5.539 17.377 1.00 0.00 O
|
| 474 |
+
ATOM 473 CG LEU A 64 5.911 6.365 16.198 1.00 0.00 C
|
| 475 |
+
ATOM 474 CD1 LEU A 64 5.808 5.202 15.215 1.00 0.00 C
|
| 476 |
+
ATOM 475 CD2 LEU A 64 7.354 6.844 16.318 1.00 0.00 C
|
| 477 |
+
ATOM 476 N ASN A 65 2.962 7.677 18.115 1.00 0.00 N
|
| 478 |
+
ATOM 477 CA ASN A 65 2.555 7.305 19.466 1.00 0.00 C
|
| 479 |
+
ATOM 478 C ASN A 65 1.183 6.636 19.472 1.00 0.00 C
|
| 480 |
+
ATOM 479 CB ASN A 65 2.551 8.531 20.382 1.00 0.00 C
|
| 481 |
+
ATOM 480 O ASN A 65 0.967 5.664 20.198 1.00 0.00 O
|
| 482 |
+
ATOM 481 CG ASN A 65 3.945 9.066 20.647 1.00 0.00 C
|
| 483 |
+
ATOM 482 ND2 ASN A 65 4.032 10.342 21.002 1.00 0.00 N
|
| 484 |
+
ATOM 483 OD1 ASN A 65 4.934 8.338 20.532 1.00 0.00 O
|
| 485 |
+
ATOM 484 N HIS A 66 0.305 7.132 18.673 1.00 0.00 N
|
| 486 |
+
ATOM 485 CA HIS A 66 -1.036 6.561 18.604 1.00 0.00 C
|
| 487 |
+
ATOM 486 C HIS A 66 -1.012 5.171 17.977 1.00 0.00 C
|
| 488 |
+
ATOM 487 CB HIS A 66 -1.969 7.477 17.813 1.00 0.00 C
|
| 489 |
+
ATOM 488 O HIS A 66 -1.682 4.255 18.459 1.00 0.00 O
|
| 490 |
+
ATOM 489 CG HIS A 66 -2.443 8.666 18.588 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD2 HIS A 66 -2.078 9.968 18.531 1.00 0.00 C
|
| 492 |
+
ATOM 491 ND1 HIS A 66 -3.411 8.579 19.565 1.00 0.00 N
|
| 493 |
+
ATOM 492 CE1 HIS A 66 -3.622 9.780 20.076 1.00 0.00 C
|
| 494 |
+
ATOM 493 NE2 HIS A 66 -2.824 10.641 19.466 1.00 0.00 N
|
| 495 |
+
ATOM 494 N THR A 67 -0.254 4.973 16.939 1.00 0.00 N
|
| 496 |
+
ATOM 495 CA THR A 67 -0.198 3.661 16.307 1.00 0.00 C
|
| 497 |
+
ATOM 496 C THR A 67 0.454 2.640 17.235 1.00 0.00 C
|
| 498 |
+
ATOM 497 CB THR A 67 0.575 3.715 14.976 1.00 0.00 C
|
| 499 |
+
ATOM 498 O THR A 67 0.028 1.485 17.293 1.00 0.00 O
|
| 500 |
+
ATOM 499 CG2 THR A 67 -0.125 4.624 13.970 1.00 0.00 C
|
| 501 |
+
ATOM 500 OG1 THR A 67 1.895 4.215 15.217 1.00 0.00 O
|
| 502 |
+
ATOM 501 N GLN A 68 1.442 3.059 17.938 1.00 0.00 N
|
| 503 |
+
ATOM 502 CA GLN A 68 2.109 2.161 18.875 1.00 0.00 C
|
| 504 |
+
ATOM 503 C GLN A 68 1.186 1.785 20.030 1.00 0.00 C
|
| 505 |
+
ATOM 504 CB GLN A 68 3.390 2.800 19.413 1.00 0.00 C
|
| 506 |
+
ATOM 505 O GLN A 68 1.216 0.652 20.512 1.00 0.00 O
|
| 507 |
+
ATOM 506 CG GLN A 68 4.519 2.869 18.393 1.00 0.00 C
|
| 508 |
+
ATOM 507 CD GLN A 68 5.795 3.453 18.968 1.00 0.00 C
|
| 509 |
+
ATOM 508 NE2 GLN A 68 6.915 3.206 18.298 1.00 0.00 N
|
| 510 |
+
ATOM 509 OE1 GLN A 68 5.775 4.122 20.006 1.00 0.00 O
|
| 511 |
+
ATOM 510 N ARG A 69 0.414 2.753 20.464 1.00 0.00 N
|
| 512 |
+
ATOM 511 CA ARG A 69 -0.552 2.453 21.516 1.00 0.00 C
|
| 513 |
+
ATOM 512 C ARG A 69 -1.573 1.423 21.044 1.00 0.00 C
|
| 514 |
+
ATOM 513 CB ARG A 69 -1.266 3.729 21.970 1.00 0.00 C
|
| 515 |
+
ATOM 514 O ARG A 69 -1.957 0.530 21.802 1.00 0.00 O
|
| 516 |
+
ATOM 515 CG ARG A 69 -2.124 3.545 23.211 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD ARG A 69 -2.820 4.838 23.612 1.00 0.00 C
|
| 518 |
+
ATOM 517 NE ARG A 69 -1.884 5.797 24.193 1.00 0.00 N
|
| 519 |
+
ATOM 518 NH1 ARG A 69 -3.027 7.669 23.467 1.00 0.00 N
|
| 520 |
+
ATOM 519 NH2 ARG A 69 -1.093 7.898 24.677 1.00 0.00 N
|
| 521 |
+
ATOM 520 CZ ARG A 69 -2.003 7.118 24.111 1.00 0.00 C
|
| 522 |
+
ATOM 521 N ILE A 70 -2.017 1.528 19.835 1.00 0.00 N
|
| 523 |
+
ATOM 522 CA ILE A 70 -2.958 0.569 19.265 1.00 0.00 C
|
| 524 |
+
ATOM 523 C ILE A 70 -2.317 -0.815 19.217 1.00 0.00 C
|
| 525 |
+
ATOM 524 CB ILE A 70 -3.415 0.998 17.853 1.00 0.00 C
|
| 526 |
+
ATOM 525 O ILE A 70 -2.937 -1.808 19.607 1.00 0.00 O
|
| 527 |
+
ATOM 526 CG1 ILE A 70 -4.264 2.273 17.931 1.00 0.00 C
|
| 528 |
+
ATOM 527 CG2 ILE A 70 -4.189 -0.134 17.170 1.00 0.00 C
|
| 529 |
+
ATOM 528 CD1 ILE A 70 -4.468 2.963 16.589 1.00 0.00 C
|
| 530 |
+
ATOM 529 N GLU A 71 -1.109 -0.880 18.767 1.00 0.00 N
|
| 531 |
+
ATOM 530 CA GLU A 71 -0.390 -2.149 18.710 1.00 0.00 C
|
| 532 |
+
ATOM 531 C GLU A 71 -0.280 -2.784 20.092 1.00 0.00 C
|
| 533 |
+
ATOM 532 CB GLU A 71 1.004 -1.952 18.108 1.00 0.00 C
|
| 534 |
+
ATOM 533 O GLU A 71 -0.459 -3.994 20.243 1.00 0.00 O
|
| 535 |
+
ATOM 534 CG GLU A 71 0.990 -1.553 16.639 1.00 0.00 C
|
| 536 |
+
ATOM 535 CD GLU A 71 2.374 -1.265 16.083 1.00 0.00 C
|
| 537 |
+
ATOM 536 OE1 GLU A 71 3.225 -0.720 16.823 1.00 0.00 O
|
| 538 |
+
ATOM 537 OE2 GLU A 71 2.612 -1.586 14.897 1.00 0.00 O
|
| 539 |
+
ATOM 538 N LEU A 72 0.007 -1.982 21.104 1.00 0.00 N
|
| 540 |
+
ATOM 539 CA LEU A 72 0.160 -2.475 22.469 1.00 0.00 C
|
| 541 |
+
ATOM 540 C LEU A 72 -1.161 -3.015 23.003 1.00 0.00 C
|
| 542 |
+
ATOM 541 CB LEU A 72 0.678 -1.362 23.385 1.00 0.00 C
|
| 543 |
+
ATOM 542 O LEU A 72 -1.191 -4.058 23.660 1.00 0.00 O
|
| 544 |
+
ATOM 543 CG LEU A 72 2.164 -1.019 23.260 1.00 0.00 C
|
| 545 |
+
ATOM 544 CD1 LEU A 72 2.473 0.274 24.008 1.00 0.00 C
|
| 546 |
+
ATOM 545 CD2 LEU A 72 3.024 -2.164 23.784 1.00 0.00 C
|
| 547 |
+
ATOM 546 N GLN A 73 -2.246 -2.407 22.653 1.00 0.00 N
|
| 548 |
+
ATOM 547 CA GLN A 73 -3.564 -2.780 23.156 1.00 0.00 C
|
| 549 |
+
ATOM 548 C GLN A 73 -4.072 -4.050 22.477 1.00 0.00 C
|
| 550 |
+
ATOM 549 CB GLN A 73 -4.561 -1.639 22.950 1.00 0.00 C
|
| 551 |
+
ATOM 550 O GLN A 73 -4.719 -4.884 23.114 1.00 0.00 O
|
| 552 |
+
ATOM 551 CG GLN A 73 -4.360 -0.468 23.901 1.00 0.00 C
|
| 553 |
+
ATOM 552 CD GLN A 73 -5.243 0.720 23.563 1.00 0.00 C
|
| 554 |
+
ATOM 553 NE2 GLN A 73 -5.276 1.705 24.454 1.00 0.00 N
|
| 555 |
+
ATOM 554 OE1 GLN A 73 -5.888 0.752 22.510 1.00 0.00 O
|
| 556 |
+
ATOM 555 N GLN A 74 -3.773 -4.239 21.189 1.00 0.00 N
|
| 557 |
+
ATOM 556 CA GLN A 74 -4.301 -5.365 20.427 1.00 0.00 C
|
| 558 |
+
ATOM 557 C GLN A 74 -3.332 -6.545 20.448 1.00 0.00 C
|
| 559 |
+
ATOM 558 CB GLN A 74 -4.590 -4.950 18.983 1.00 0.00 C
|
| 560 |
+
ATOM 559 O GLN A 74 -3.727 -7.683 20.186 1.00 0.00 O
|
| 561 |
+
ATOM 560 CG GLN A 74 -5.741 -3.961 18.847 1.00 0.00 C
|
| 562 |
+
ATOM 561 CD GLN A 74 -6.178 -3.764 17.409 1.00 0.00 C
|
| 563 |
+
ATOM 562 NE2 GLN A 74 -6.865 -2.658 17.144 1.00 0.00 N
|
| 564 |
+
ATOM 563 OE1 GLN A 74 -5.900 -4.599 16.541 1.00 0.00 O
|
| 565 |
+
ATOM 564 N GLY A 75 -2.085 -6.378 20.983 1.00 0.00 N
|
| 566 |
+
ATOM 565 CA GLY A 75 -1.037 -7.382 21.073 1.00 0.00 C
|
| 567 |
+
ATOM 566 C GLY A 75 0.042 -7.215 20.018 1.00 0.00 C
|
| 568 |
+
ATOM 567 O GLY A 75 -0.213 -7.405 18.827 1.00 0.00 O
|
| 569 |
+
ATOM 568 N ARG A 76 1.274 -6.738 20.359 1.00 0.00 N
|
| 570 |
+
ATOM 569 CA ARG A 76 2.400 -6.400 19.495 1.00 0.00 C
|
| 571 |
+
ATOM 570 C ARG A 76 2.808 -7.594 18.636 1.00 0.00 C
|
| 572 |
+
ATOM 571 CB ARG A 76 3.592 -5.920 20.326 1.00 0.00 C
|
| 573 |
+
ATOM 572 O ARG A 76 3.400 -7.423 17.569 1.00 0.00 O
|
| 574 |
+
ATOM 573 CG ARG A 76 3.560 -4.435 20.646 1.00 0.00 C
|
| 575 |
+
ATOM 574 CD ARG A 76 4.903 -3.942 21.169 1.00 0.00 C
|
| 576 |
+
ATOM 575 NE ARG A 76 4.933 -2.487 21.290 1.00 0.00 N
|
| 577 |
+
ATOM 576 NH1 ARG A 76 7.127 -2.386 22.005 1.00 0.00 N
|
| 578 |
+
ATOM 577 NH2 ARG A 76 5.908 -0.461 21.756 1.00 0.00 N
|
| 579 |
+
ATOM 578 CZ ARG A 76 5.990 -1.782 21.684 1.00 0.00 C
|
| 580 |
+
ATOM 579 N ARG A 77 2.577 -8.802 19.180 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA ARG A 77 3.084 -9.948 18.432 1.00 0.00 C
|
| 582 |
+
ATOM 581 C ARG A 77 2.220 -10.227 17.207 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB ARG A 77 3.144 -11.190 19.325 1.00 0.00 C
|
| 584 |
+
ATOM 583 O ARG A 77 2.668 -10.879 16.261 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG ARG A 77 4.353 -11.228 20.245 1.00 0.00 C
|
| 586 |
+
ATOM 585 CD ARG A 77 4.502 -12.583 20.924 1.00 0.00 C
|
| 587 |
+
ATOM 586 NE ARG A 77 5.721 -12.655 21.722 1.00 0.00 N
|
| 588 |
+
ATOM 587 NH1 ARG A 77 5.359 -14.814 22.460 1.00 0.00 N
|
| 589 |
+
ATOM 588 NH2 ARG A 77 7.231 -13.670 23.125 1.00 0.00 N
|
| 590 |
+
ATOM 589 CZ ARG A 77 6.101 -13.713 22.434 1.00 0.00 C
|
| 591 |
+
ATOM 590 N THR A 78 1.189 -9.443 17.170 1.00 0.00 N
|
| 592 |
+
ATOM 591 CA THR A 78 0.235 -9.957 16.194 1.00 0.00 C
|
| 593 |
+
ATOM 592 C THR A 78 -0.148 -8.874 15.190 1.00 0.00 C
|
| 594 |
+
ATOM 593 CB THR A 78 -1.033 -10.496 16.882 1.00 0.00 C
|
| 595 |
+
ATOM 594 O THR A 78 -0.631 -9.177 14.097 1.00 0.00 O
|
| 596 |
+
ATOM 595 CG2 THR A 78 -0.714 -11.706 17.755 1.00 0.00 C
|
| 597 |
+
ATOM 596 OG1 THR A 78 -1.599 -9.465 17.701 1.00 0.00 O
|
| 598 |
+
ATOM 597 N LEU A 79 0.092 -7.652 15.512 1.00 0.00 N
|
| 599 |
+
ATOM 598 CA LEU A 79 -0.339 -6.512 14.709 1.00 0.00 C
|
| 600 |
+
ATOM 599 C LEU A 79 0.785 -5.491 14.567 1.00 0.00 C
|
| 601 |
+
ATOM 600 CB LEU A 79 -1.569 -5.850 15.335 1.00 0.00 C
|
| 602 |
+
ATOM 601 O LEU A 79 1.396 -5.091 15.561 1.00 0.00 O
|
| 603 |
+
ATOM 602 CG LEU A 79 -2.144 -4.645 14.589 1.00 0.00 C
|
| 604 |
+
ATOM 603 CD1 LEU A 79 -2.850 -5.097 13.316 1.00 0.00 C
|
| 605 |
+
ATOM 604 CD2 LEU A 79 -3.096 -3.863 15.488 1.00 0.00 C
|
| 606 |
+
ATOM 605 N ASP A 80 1.017 -5.136 13.364 1.00 0.00 N
|
| 607 |
+
ATOM 606 CA ASP A 80 1.974 -4.077 13.056 1.00 0.00 C
|
| 608 |
+
ATOM 607 C ASP A 80 1.303 -2.931 12.305 1.00 0.00 C
|
| 609 |
+
ATOM 608 CB ASP A 80 3.141 -4.632 12.236 1.00 0.00 C
|
| 610 |
+
ATOM 609 O ASP A 80 0.588 -3.157 11.326 1.00 0.00 O
|
| 611 |
+
ATOM 610 CG ASP A 80 3.990 -5.626 13.009 1.00 0.00 C
|
| 612 |
+
ATOM 611 OD1 ASP A 80 4.338 -5.351 14.178 1.00 0.00 O
|
| 613 |
+
ATOM 612 OD2 ASP A 80 4.317 -6.692 12.444 1.00 0.00 O
|
| 614 |
+
ATOM 613 N LEU A 81 1.510 -1.752 12.849 1.00 0.00 N
|
| 615 |
+
ATOM 614 CA LEU A 81 1.102 -0.521 12.180 1.00 0.00 C
|
| 616 |
+
ATOM 615 C LEU A 81 2.314 0.337 11.833 1.00 0.00 C
|
| 617 |
+
ATOM 616 CB LEU A 81 0.136 0.275 13.063 1.00 0.00 C
|
| 618 |
+
ATOM 617 O LEU A 81 2.944 0.917 12.720 1.00 0.00 O
|
| 619 |
+
ATOM 618 CG LEU A 81 -1.151 -0.442 13.474 1.00 0.00 C
|
| 620 |
+
ATOM 619 CD1 LEU A 81 -1.935 0.407 14.469 1.00 0.00 C
|
| 621 |
+
ATOM 620 CD2 LEU A 81 -2.002 -0.759 12.249 1.00 0.00 C
|
| 622 |
+
ATOM 621 N ASP A 82 2.608 0.444 10.546 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA ASP A 82 3.772 1.202 10.097 1.00 0.00 C
|
| 624 |
+
ATOM 623 C ASP A 82 3.350 2.447 9.320 1.00 0.00 C
|
| 625 |
+
ATOM 624 CB ASP A 82 4.682 0.326 9.234 1.00 0.00 C
|
| 626 |
+
ATOM 625 O ASP A 82 2.550 2.362 8.386 1.00 0.00 O
|
| 627 |
+
ATOM 626 CG ASP A 82 5.309 -0.820 10.006 1.00 0.00 C
|
| 628 |
+
ATOM 627 OD1 ASP A 82 5.926 -0.576 11.066 1.00 0.00 O
|
| 629 |
+
ATOM 628 OD2 ASP A 82 5.188 -1.978 9.551 1.00 0.00 O
|
| 630 |
+
ATOM 629 N ILE A 83 3.920 3.586 9.744 1.00 0.00 N
|
| 631 |
+
ATOM 630 CA ILE A 83 3.743 4.801 8.958 1.00 0.00 C
|
| 632 |
+
ATOM 631 C ILE A 83 4.668 4.770 7.743 1.00 0.00 C
|
| 633 |
+
ATOM 632 CB ILE A 83 4.013 6.066 9.804 1.00 0.00 C
|
| 634 |
+
ATOM 633 O ILE A 83 5.885 4.915 7.877 1.00 0.00 O
|
| 635 |
+
ATOM 634 CG1 ILE A 83 3.098 6.091 11.033 1.00 0.00 C
|
| 636 |
+
ATOM 635 CG2 ILE A 83 3.829 7.330 8.958 1.00 0.00 C
|
| 637 |
+
ATOM 636 CD1 ILE A 83 3.428 7.197 12.027 1.00 0.00 C
|
| 638 |
+
ATOM 637 N MET A 84 4.107 4.561 6.576 1.00 0.00 N
|
| 639 |
+
ATOM 638 CA MET A 84 4.902 4.418 5.359 1.00 0.00 C
|
| 640 |
+
ATOM 639 C MET A 84 5.341 5.780 4.832 1.00 0.00 C
|
| 641 |
+
ATOM 640 CB MET A 84 4.111 3.672 4.283 1.00 0.00 C
|
| 642 |
+
ATOM 641 O MET A 84 6.502 5.963 4.463 1.00 0.00 O
|
| 643 |
+
ATOM 642 CG MET A 84 3.872 2.206 4.605 1.00 0.00 C
|
| 644 |
+
ATOM 643 SD MET A 84 3.043 1.311 3.234 1.00 0.00 S
|
| 645 |
+
ATOM 644 CE MET A 84 1.365 1.985 3.381 1.00 0.00 C
|
| 646 |
+
ATOM 645 N LEU A 85 4.370 6.617 4.784 1.00 0.00 N
|
| 647 |
+
ATOM 646 CA LEU A 85 4.575 7.974 4.291 1.00 0.00 C
|
| 648 |
+
ATOM 647 C LEU A 85 3.782 8.979 5.119 1.00 0.00 C
|
| 649 |
+
ATOM 648 CB LEU A 85 4.170 8.076 2.817 1.00 0.00 C
|
| 650 |
+
ATOM 649 O LEU A 85 2.744 8.638 5.691 1.00 0.00 O
|
| 651 |
+
ATOM 650 CG LEU A 85 4.950 7.198 1.838 1.00 0.00 C
|
| 652 |
+
ATOM 651 CD1 LEU A 85 4.220 7.117 0.501 1.00 0.00 C
|
| 653 |
+
ATOM 652 CD2 LEU A 85 6.365 7.737 1.647 1.00 0.00 C
|
| 654 |
+
ATOM 653 N PHE A 86 4.238 10.105 5.195 1.00 0.00 N
|
| 655 |
+
ATOM 654 CA PHE A 86 3.611 11.244 5.853 1.00 0.00 C
|
| 656 |
+
ATOM 655 C PHE A 86 3.723 12.497 4.991 1.00 0.00 C
|
| 657 |
+
ATOM 656 CB PHE A 86 4.246 11.491 7.224 1.00 0.00 C
|
| 658 |
+
ATOM 657 O PHE A 86 4.736 13.198 5.036 1.00 0.00 O
|
| 659 |
+
ATOM 658 CG PHE A 86 3.457 12.429 8.099 1.00 0.00 C
|
| 660 |
+
ATOM 659 CD1 PHE A 86 3.498 13.801 7.885 1.00 0.00 C
|
| 661 |
+
ATOM 660 CD2 PHE A 86 2.674 11.937 9.135 1.00 0.00 C
|
| 662 |
+
ATOM 661 CE1 PHE A 86 2.769 14.670 8.693 1.00 0.00 C
|
| 663 |
+
ATOM 662 CE2 PHE A 86 1.942 12.800 9.946 1.00 0.00 C
|
| 664 |
+
ATOM 663 CZ PHE A 86 1.992 14.167 9.725 1.00 0.00 C
|
| 665 |
+
ATOM 664 N GLY A 87 2.668 12.662 4.191 1.00 0.00 N
|
| 666 |
+
ATOM 665 CA GLY A 87 2.849 13.680 3.169 1.00 0.00 C
|
| 667 |
+
ATOM 666 C GLY A 87 4.069 13.444 2.301 1.00 0.00 C
|
| 668 |
+
ATOM 667 O GLY A 87 4.300 12.326 1.835 1.00 0.00 O
|
| 669 |
+
ATOM 668 N ASN A 88 4.849 14.509 2.226 1.00 0.00 N
|
| 670 |
+
ATOM 669 CA ASN A 88 6.087 14.451 1.457 1.00 0.00 C
|
| 671 |
+
ATOM 670 C ASN A 88 7.314 14.569 2.359 1.00 0.00 C
|
| 672 |
+
ATOM 671 CB ASN A 88 6.108 15.545 0.387 1.00 0.00 C
|
| 673 |
+
ATOM 672 O ASN A 88 8.406 14.894 1.890 1.00 0.00 O
|
| 674 |
+
ATOM 673 CG ASN A 88 6.966 15.178 -0.808 1.00 0.00 C
|
| 675 |
+
ATOM 674 ND2 ASN A 88 7.694 16.153 -1.337 1.00 0.00 N
|
| 676 |
+
ATOM 675 OD1 ASN A 88 6.972 14.027 -1.252 1.00 0.00 O
|
| 677 |
+
ATOM 676 N GLU A 89 7.147 14.286 3.620 1.00 0.00 N
|
| 678 |
+
ATOM 677 CA GLU A 89 8.217 14.429 4.604 1.00 0.00 C
|
| 679 |
+
ATOM 678 C GLU A 89 9.241 13.306 4.472 1.00 0.00 C
|
| 680 |
+
ATOM 679 CB GLU A 89 7.642 14.454 6.022 1.00 0.00 C
|
| 681 |
+
ATOM 680 O GLU A 89 8.895 12.184 4.097 1.00 0.00 O
|
| 682 |
+
ATOM 681 CG GLU A 89 6.689 15.612 6.280 1.00 0.00 C
|
| 683 |
+
ATOM 682 CD GLU A 89 7.399 16.940 6.487 1.00 0.00 C
|
| 684 |
+
ATOM 683 OE1 GLU A 89 8.618 16.937 6.775 1.00 0.00 O
|
| 685 |
+
ATOM 684 OE2 GLU A 89 6.732 17.991 6.364 1.00 0.00 O
|
| 686 |
+
ATOM 685 N VAL A 90 10.442 13.665 4.728 1.00 0.00 N
|
| 687 |
+
ATOM 686 CA VAL A 90 11.532 12.715 4.924 1.00 0.00 C
|
| 688 |
+
ATOM 687 C VAL A 90 12.055 12.816 6.354 1.00 0.00 C
|
| 689 |
+
ATOM 688 CB VAL A 90 12.680 12.954 3.917 1.00 0.00 C
|
| 690 |
+
ATOM 689 O VAL A 90 12.562 13.864 6.764 1.00 0.00 O
|
| 691 |
+
ATOM 690 CG1 VAL A 90 13.819 11.965 4.154 1.00 0.00 C
|
| 692 |
+
ATOM 691 CG2 VAL A 90 12.163 12.845 2.484 1.00 0.00 C
|
| 693 |
+
ATOM 692 N ILE A 91 11.824 11.754 7.080 1.00 0.00 N
|
| 694 |
+
ATOM 693 CA ILE A 91 12.154 11.734 8.500 1.00 0.00 C
|
| 695 |
+
ATOM 694 C ILE A 91 13.127 10.592 8.787 1.00 0.00 C
|
| 696 |
+
ATOM 695 CB ILE A 91 10.888 11.591 9.374 1.00 0.00 C
|
| 697 |
+
ATOM 696 O ILE A 91 12.929 9.467 8.322 1.00 0.00 O
|
| 698 |
+
ATOM 697 CG1 ILE A 91 9.898 12.722 9.069 1.00 0.00 C
|
| 699 |
+
ATOM 698 CG2 ILE A 91 11.256 11.570 10.860 1.00 0.00 C
|
| 700 |
+
ATOM 699 CD1 ILE A 91 8.549 12.566 9.755 1.00 0.00 C
|
| 701 |
+
ATOM 700 N ASN A 92 14.071 10.921 9.512 1.00 0.00 N
|
| 702 |
+
ATOM 701 CA ASN A 92 15.053 9.946 9.971 1.00 0.00 C
|
| 703 |
+
ATOM 702 C ASN A 92 15.494 10.225 11.405 1.00 0.00 C
|
| 704 |
+
ATOM 703 CB ASN A 92 16.265 9.923 9.038 1.00 0.00 C
|
| 705 |
+
ATOM 704 O ASN A 92 16.445 10.975 11.631 1.00 0.00 O
|
| 706 |
+
ATOM 705 CG ASN A 92 17.199 8.763 9.318 1.00 0.00 C
|
| 707 |
+
ATOM 706 ND2 ASN A 92 18.337 8.739 8.637 1.00 0.00 N
|
| 708 |
+
ATOM 707 OD1 ASN A 92 16.897 7.893 10.141 1.00 0.00 O
|
| 709 |
+
ATOM 708 N THR A 93 14.780 9.756 12.349 1.00 0.00 N
|
| 710 |
+
ATOM 709 CA THR A 93 15.099 9.853 13.769 1.00 0.00 C
|
| 711 |
+
ATOM 710 C THR A 93 15.216 8.466 14.395 1.00 0.00 C
|
| 712 |
+
ATOM 711 CB THR A 93 14.037 10.674 14.525 1.00 0.00 C
|
| 713 |
+
ATOM 712 O THR A 93 15.014 7.456 13.719 1.00 0.00 O
|
| 714 |
+
ATOM 713 CG2 THR A 93 13.725 11.976 13.795 1.00 0.00 C
|
| 715 |
+
ATOM 714 OG1 THR A 93 12.836 9.900 14.636 1.00 0.00 O
|
| 716 |
+
ATOM 715 N GLU A 94 15.540 8.474 15.700 1.00 0.00 N
|
| 717 |
+
ATOM 716 CA GLU A 94 15.664 7.197 16.395 1.00 0.00 C
|
| 718 |
+
ATOM 717 C GLU A 94 14.320 6.479 16.474 1.00 0.00 C
|
| 719 |
+
ATOM 718 CB GLU A 94 16.234 7.403 17.801 1.00 0.00 C
|
| 720 |
+
ATOM 719 O GLU A 94 14.267 5.247 16.474 1.00 0.00 O
|
| 721 |
+
ATOM 720 CG GLU A 94 17.715 7.757 17.818 1.00 0.00 C
|
| 722 |
+
ATOM 721 CD GLU A 94 18.299 7.824 19.221 1.00 0.00 C
|
| 723 |
+
ATOM 722 OE1 GLU A 94 17.543 7.641 20.202 1.00 0.00 O
|
| 724 |
+
ATOM 723 OE2 GLU A 94 19.521 8.064 19.338 1.00 0.00 O
|
| 725 |
+
ATOM 724 N ARG A 95 13.243 7.234 16.409 1.00 0.00 N
|
| 726 |
+
ATOM 725 CA ARG A 95 11.937 6.637 16.671 1.00 0.00 C
|
| 727 |
+
ATOM 726 C ARG A 95 11.182 6.379 15.371 1.00 0.00 C
|
| 728 |
+
ATOM 727 CB ARG A 95 11.107 7.538 17.588 1.00 0.00 C
|
| 729 |
+
ATOM 728 O ARG A 95 10.352 5.470 15.299 1.00 0.00 O
|
| 730 |
+
ATOM 729 CG ARG A 95 11.674 7.677 18.993 1.00 0.00 C
|
| 731 |
+
ATOM 730 CD ARG A 95 10.750 8.480 19.897 1.00 0.00 C
|
| 732 |
+
ATOM 731 NE ARG A 95 9.441 7.846 20.030 1.00 0.00 N
|
| 733 |
+
ATOM 732 NH1 ARG A 95 8.266 9.830 20.177 1.00 0.00 N
|
| 734 |
+
ATOM 733 NH2 ARG A 95 7.158 7.825 20.274 1.00 0.00 N
|
| 735 |
+
ATOM 734 CZ ARG A 95 8.291 8.502 20.159 1.00 0.00 C
|
| 736 |
+
ATOM 735 N LEU A 96 11.484 7.207 14.389 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA LEU A 96 10.629 7.178 13.208 1.00 0.00 C
|
| 738 |
+
ATOM 737 C LEU A 96 11.440 7.437 11.942 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB LEU A 96 9.510 8.215 13.331 1.00 0.00 C
|
| 740 |
+
ATOM 739 O LEU A 96 12.210 8.398 11.880 1.00 0.00 O
|
| 741 |
+
ATOM 740 CG LEU A 96 8.538 8.307 12.153 1.00 0.00 C
|
| 742 |
+
ATOM 741 CD1 LEU A 96 7.796 6.986 11.974 1.00 0.00 C
|
| 743 |
+
ATOM 742 CD2 LEU A 96 7.555 9.454 12.359 1.00 0.00 C
|
| 744 |
+
ATOM 743 N THR A 97 11.331 6.555 11.055 1.00 0.00 N
|
| 745 |
+
ATOM 744 CA THR A 97 11.861 6.734 9.708 1.00 0.00 C
|
| 746 |
+
ATOM 745 C THR A 97 10.730 6.782 8.684 1.00 0.00 C
|
| 747 |
+
ATOM 746 CB THR A 97 12.843 5.607 9.339 1.00 0.00 C
|
| 748 |
+
ATOM 747 O THR A 97 9.905 5.868 8.619 1.00 0.00 O
|
| 749 |
+
ATOM 748 CG2 THR A 97 13.420 5.815 7.943 1.00 0.00 C
|
| 750 |
+
ATOM 749 OG1 THR A 97 13.915 5.586 10.289 1.00 0.00 O
|
| 751 |
+
ATOM 750 N VAL A 98 10.634 7.823 7.892 1.00 0.00 N
|
| 752 |
+
ATOM 751 CA VAL A 98 9.679 8.036 6.809 1.00 0.00 C
|
| 753 |
+
ATOM 752 C VAL A 98 10.410 8.546 5.569 1.00 0.00 C
|
| 754 |
+
ATOM 753 CB VAL A 98 8.569 9.029 7.219 1.00 0.00 C
|
| 755 |
+
ATOM 754 O VAL A 98 11.147 9.532 5.637 1.00 0.00 O
|
| 756 |
+
ATOM 755 CG1 VAL A 98 7.631 9.304 6.045 1.00 0.00 C
|
| 757 |
+
ATOM 756 CG2 VAL A 98 7.788 8.490 8.416 1.00 0.00 C
|
| 758 |
+
ATOM 757 N PRO A 99 10.238 8.036 4.487 1.00 0.00 N
|
| 759 |
+
ATOM 758 CA PRO A 99 9.503 6.806 4.178 1.00 0.00 C
|
| 760 |
+
ATOM 759 C PRO A 99 9.988 5.609 4.991 1.00 0.00 C
|
| 761 |
+
ATOM 760 CB PRO A 99 9.777 6.598 2.686 1.00 0.00 C
|
| 762 |
+
ATOM 761 O PRO A 99 11.153 5.562 5.395 1.00 0.00 O
|
| 763 |
+
ATOM 762 CG PRO A 99 10.169 7.949 2.178 1.00 0.00 C
|
| 764 |
+
ATOM 763 CD PRO A 99 10.922 8.665 3.261 1.00 0.00 C
|
| 765 |
+
ATOM 764 N HIS A 100 9.058 4.698 5.224 1.00 0.00 N
|
| 766 |
+
ATOM 765 CA HIS A 100 9.384 3.515 6.013 1.00 0.00 C
|
| 767 |
+
ATOM 766 C HIS A 100 10.562 2.757 5.410 1.00 0.00 C
|
| 768 |
+
ATOM 767 CB HIS A 100 8.168 2.593 6.122 1.00 0.00 C
|
| 769 |
+
ATOM 768 O HIS A 100 10.685 2.665 4.186 1.00 0.00 O
|
| 770 |
+
ATOM 769 CG HIS A 100 8.337 1.494 7.121 1.00 0.00 C
|
| 771 |
+
ATOM 770 CD2 HIS A 100 7.828 1.338 8.366 1.00 0.00 C
|
| 772 |
+
ATOM 771 ND1 HIS A 100 9.115 0.382 6.881 1.00 0.00 N
|
| 773 |
+
ATOM 772 CE1 HIS A 100 9.076 -0.412 7.938 1.00 0.00 C
|
| 774 |
+
ATOM 773 NE2 HIS A 100 8.302 0.145 8.853 1.00 0.00 N
|
| 775 |
+
ATOM 774 N TYR A 101 11.459 2.184 6.293 1.00 0.00 N
|
| 776 |
+
ATOM 775 CA TYR A 101 12.676 1.512 5.851 1.00 0.00 C
|
| 777 |
+
ATOM 776 C TYR A 101 12.355 0.385 4.877 1.00 0.00 C
|
| 778 |
+
ATOM 777 CB TYR A 101 13.452 0.960 7.051 1.00 0.00 C
|
| 779 |
+
ATOM 778 O TYR A 101 11.430 -0.397 5.108 1.00 0.00 O
|
| 780 |
+
ATOM 779 CG TYR A 101 14.688 0.184 6.669 1.00 0.00 C
|
| 781 |
+
ATOM 780 CD1 TYR A 101 15.886 0.837 6.390 1.00 0.00 C
|
| 782 |
+
ATOM 781 CD2 TYR A 101 14.661 -1.205 6.586 1.00 0.00 C
|
| 783 |
+
ATOM 782 CE1 TYR A 101 17.028 0.126 6.035 1.00 0.00 C
|
| 784 |
+
ATOM 783 CE2 TYR A 101 15.796 -1.926 6.233 1.00 0.00 C
|
| 785 |
+
ATOM 784 OH TYR A 101 18.100 -1.963 5.610 1.00 0.00 O
|
| 786 |
+
ATOM 785 CZ TYR A 101 16.973 -1.254 5.961 1.00 0.00 C
|
| 787 |
+
ATOM 786 N ASP A 102 13.016 0.304 3.807 1.00 0.00 N
|
| 788 |
+
ATOM 787 CA ASP A 102 13.028 -0.752 2.800 1.00 0.00 C
|
| 789 |
+
ATOM 788 C ASP A 102 11.651 -0.919 2.162 1.00 0.00 C
|
| 790 |
+
ATOM 789 CB ASP A 102 13.486 -2.076 3.416 1.00 0.00 C
|
| 791 |
+
ATOM 790 O ASP A 102 11.365 -1.948 1.547 1.00 0.00 O
|
| 792 |
+
ATOM 791 CG ASP A 102 13.978 -3.072 2.381 1.00 0.00 C
|
| 793 |
+
ATOM 792 OD1 ASP A 102 14.422 -2.652 1.292 1.00 0.00 O
|
| 794 |
+
ATOM 793 OD2 ASP A 102 13.917 -4.291 2.657 1.00 0.00 O
|
| 795 |
+
ATOM 794 N MET A 103 10.737 0.079 2.395 1.00 0.00 N
|
| 796 |
+
ATOM 795 CA MET A 103 9.372 -0.110 1.913 1.00 0.00 C
|
| 797 |
+
ATOM 796 C MET A 103 9.347 -0.280 0.398 1.00 0.00 C
|
| 798 |
+
ATOM 797 CB MET A 103 8.488 1.073 2.320 1.00 0.00 C
|
| 799 |
+
ATOM 798 O MET A 103 8.484 -0.976 -0.139 1.00 0.00 O
|
| 800 |
+
ATOM 799 CG MET A 103 8.893 2.389 1.677 1.00 0.00 C
|
| 801 |
+
ATOM 800 SD MET A 103 7.806 3.779 2.178 1.00 0.00 S
|
| 802 |
+
ATOM 801 CE MET A 103 6.224 3.210 1.496 1.00 0.00 C
|
| 803 |
+
ATOM 802 N LYS A 104 10.307 0.331 -0.307 1.00 0.00 N
|
| 804 |
+
ATOM 803 CA LYS A 104 10.288 0.264 -1.765 1.00 0.00 C
|
| 805 |
+
ATOM 804 C LYS A 104 10.629 -1.140 -2.257 1.00 0.00 C
|
| 806 |
+
ATOM 805 CB LYS A 104 11.262 1.280 -2.363 1.00 0.00 C
|
| 807 |
+
ATOM 806 O LYS A 104 10.461 -1.448 -3.438 1.00 0.00 O
|
| 808 |
+
ATOM 807 CG LYS A 104 10.822 2.728 -2.204 1.00 0.00 C
|
| 809 |
+
ATOM 808 CD LYS A 104 11.793 3.686 -2.882 1.00 0.00 C
|
| 810 |
+
ATOM 809 CE LYS A 104 11.382 5.138 -2.679 1.00 0.00 C
|
| 811 |
+
ATOM 810 NZ LYS A 104 12.364 6.082 -3.290 1.00 0.00 N
|
| 812 |
+
ATOM 811 N ASN A 105 11.047 -1.993 -1.306 1.00 0.00 N
|
| 813 |
+
ATOM 812 CA ASN A 105 11.381 -3.371 -1.650 1.00 0.00 C
|
| 814 |
+
ATOM 813 C ASN A 105 10.400 -4.359 -1.025 1.00 0.00 C
|
| 815 |
+
ATOM 814 CB ASN A 105 12.812 -3.701 -1.221 1.00 0.00 C
|
| 816 |
+
ATOM 815 O ASN A 105 10.667 -5.561 -0.980 1.00 0.00 O
|
| 817 |
+
ATOM 816 CG ASN A 105 13.850 -2.896 -1.979 1.00 0.00 C
|
| 818 |
+
ATOM 817 ND2 ASN A 105 14.842 -2.383 -1.262 1.00 0.00 N
|
| 819 |
+
ATOM 818 OD1 ASN A 105 13.759 -2.737 -3.200 1.00 0.00 O
|
| 820 |
+
ATOM 819 N ARG A 106 9.328 -3.867 -0.562 1.00 0.00 N
|
| 821 |
+
ATOM 820 CA ARG A 106 8.347 -4.708 0.118 1.00 0.00 C
|
| 822 |
+
ATOM 821 C ARG A 106 7.011 -4.695 -0.616 1.00 0.00 C
|
| 823 |
+
ATOM 822 CB ARG A 106 8.155 -4.248 1.565 1.00 0.00 C
|
| 824 |
+
ATOM 823 O ARG A 106 6.196 -3.792 -0.417 1.00 0.00 O
|
| 825 |
+
ATOM 824 CG ARG A 106 9.393 -4.409 2.433 1.00 0.00 C
|
| 826 |
+
ATOM 825 CD ARG A 106 9.135 -3.980 3.870 1.00 0.00 C
|
| 827 |
+
ATOM 826 NE ARG A 106 10.331 -4.116 4.697 1.00 0.00 N
|
| 828 |
+
ATOM 827 NH1 ARG A 106 9.274 -3.573 6.678 1.00 0.00 N
|
| 829 |
+
ATOM 828 NH2 ARG A 106 11.511 -4.072 6.666 1.00 0.00 N
|
| 830 |
+
ATOM 829 CZ ARG A 106 10.370 -3.920 6.012 1.00 0.00 C
|
| 831 |
+
ATOM 830 N GLY A 107 6.840 -5.786 -1.366 1.00 0.00 N
|
| 832 |
+
ATOM 831 CA GLY A 107 5.633 -5.898 -2.171 1.00 0.00 C
|
| 833 |
+
ATOM 832 C GLY A 107 4.360 -5.847 -1.348 1.00 0.00 C
|
| 834 |
+
ATOM 833 O GLY A 107 3.361 -5.265 -1.775 1.00 0.00 O
|
| 835 |
+
ATOM 834 N PHE A 108 4.402 -6.424 -0.129 1.00 0.00 N
|
| 836 |
+
ATOM 835 CA PHE A 108 3.202 -6.498 0.696 1.00 0.00 C
|
| 837 |
+
ATOM 836 C PHE A 108 2.805 -5.116 1.200 1.00 0.00 C
|
| 838 |
+
ATOM 837 CB PHE A 108 3.419 -7.446 1.879 1.00 0.00 C
|
| 839 |
+
ATOM 838 O PHE A 108 1.692 -4.924 1.692 1.00 0.00 O
|
| 840 |
+
ATOM 839 CG PHE A 108 4.457 -6.968 2.858 1.00 0.00 C
|
| 841 |
+
ATOM 840 CD1 PHE A 108 5.776 -7.396 2.758 1.00 0.00 C
|
| 842 |
+
ATOM 841 CD2 PHE A 108 4.115 -6.089 3.877 1.00 0.00 C
|
| 843 |
+
ATOM 842 CE1 PHE A 108 6.739 -6.955 3.662 1.00 0.00 C
|
| 844 |
+
ATOM 843 CE2 PHE A 108 5.072 -5.645 4.785 1.00 0.00 C
|
| 845 |
+
ATOM 844 CZ PHE A 108 6.384 -6.079 4.676 1.00 0.00 C
|
| 846 |
+
ATOM 845 N MET A 109 3.698 -4.132 1.093 1.00 0.00 N
|
| 847 |
+
ATOM 846 CA MET A 109 3.361 -2.743 1.392 1.00 0.00 C
|
| 848 |
+
ATOM 847 C MET A 109 2.941 -2.001 0.128 1.00 0.00 C
|
| 849 |
+
ATOM 848 CB MET A 109 4.546 -2.030 2.047 1.00 0.00 C
|
| 850 |
+
ATOM 849 O MET A 109 1.954 -1.261 0.136 1.00 0.00 O
|
| 851 |
+
ATOM 850 CG MET A 109 4.849 -2.514 3.456 1.00 0.00 C
|
| 852 |
+
ATOM 851 SD MET A 109 6.102 -1.474 4.302 1.00 0.00 S
|
| 853 |
+
ATOM 852 CE MET A 109 6.158 -2.292 5.920 1.00 0.00 C
|
| 854 |
+
ATOM 853 N LEU A 110 3.657 -2.256 -0.978 1.00 0.00 N
|
| 855 |
+
ATOM 854 CA LEU A 110 3.528 -1.425 -2.170 1.00 0.00 C
|
| 856 |
+
ATOM 855 C LEU A 110 2.227 -1.730 -2.907 1.00 0.00 C
|
| 857 |
+
ATOM 856 CB LEU A 110 4.720 -1.640 -3.105 1.00 0.00 C
|
| 858 |
+
ATOM 857 O LEU A 110 1.559 -0.817 -3.400 1.00 0.00 O
|
| 859 |
+
ATOM 858 CG LEU A 110 6.081 -1.178 -2.585 1.00 0.00 C
|
| 860 |
+
ATOM 859 CD1 LEU A 110 7.158 -1.403 -3.643 1.00 0.00 C
|
| 861 |
+
ATOM 860 CD2 LEU A 110 6.028 0.290 -2.175 1.00 0.00 C
|
| 862 |
+
ATOM 861 N TRP A 111 1.774 -2.974 -2.956 1.00 0.00 N
|
| 863 |
+
ATOM 862 CA TRP A 111 0.581 -3.315 -3.722 1.00 0.00 C
|
| 864 |
+
ATOM 863 C TRP A 111 -0.670 -2.731 -3.073 1.00 0.00 C
|
| 865 |
+
ATOM 864 CB TRP A 111 0.440 -4.834 -3.853 1.00 0.00 C
|
| 866 |
+
ATOM 865 O TRP A 111 -1.489 -2.101 -3.746 1.00 0.00 O
|
| 867 |
+
ATOM 866 CG TRP A 111 1.289 -5.433 -4.935 1.00 0.00 C
|
| 868 |
+
ATOM 867 CD1 TRP A 111 2.326 -6.310 -4.776 1.00 0.00 C
|
| 869 |
+
ATOM 868 CD2 TRP A 111 1.176 -5.195 -6.341 1.00 0.00 C
|
| 870 |
+
ATOM 869 CE2 TRP A 111 2.177 -5.961 -6.977 1.00 0.00 C
|
| 871 |
+
ATOM 870 CE3 TRP A 111 0.322 -4.408 -7.125 1.00 0.00 C
|
| 872 |
+
ATOM 871 NE1 TRP A 111 2.865 -6.632 -6.001 1.00 0.00 N
|
| 873 |
+
ATOM 872 CH2 TRP A 111 1.500 -5.184 -9.107 1.00 0.00 C
|
| 874 |
+
ATOM 873 CZ2 TRP A 111 2.348 -5.963 -8.363 1.00 0.00 C
|
| 875 |
+
ATOM 874 CZ3 TRP A 111 0.494 -4.411 -8.505 1.00 0.00 C
|
| 876 |
+
ATOM 875 N PRO A 112 -0.800 -2.941 -1.764 1.00 0.00 N
|
| 877 |
+
ATOM 876 CA PRO A 112 -1.942 -2.261 -1.148 1.00 0.00 C
|
| 878 |
+
ATOM 877 C PRO A 112 -1.864 -0.742 -1.281 1.00 0.00 C
|
| 879 |
+
ATOM 878 CB PRO A 112 -1.857 -2.686 0.320 1.00 0.00 C
|
| 880 |
+
ATOM 879 O PRO A 112 -2.889 -0.082 -1.476 1.00 0.00 O
|
| 881 |
+
ATOM 880 CG PRO A 112 -1.111 -3.981 0.300 1.00 0.00 C
|
| 882 |
+
ATOM 881 CD PRO A 112 -0.090 -3.927 -0.801 1.00 0.00 C
|
| 883 |
+
ATOM 882 N LEU A 113 -0.710 -0.141 -1.189 1.00 0.00 N
|
| 884 |
+
ATOM 883 CA LEU A 113 -0.542 1.300 -1.344 1.00 0.00 C
|
| 885 |
+
ATOM 884 C LEU A 113 -0.932 1.745 -2.749 1.00 0.00 C
|
| 886 |
+
ATOM 885 CB LEU A 113 0.904 1.706 -1.050 1.00 0.00 C
|
| 887 |
+
ATOM 886 O LEU A 113 -1.604 2.765 -2.918 1.00 0.00 O
|
| 888 |
+
ATOM 887 CG LEU A 113 1.218 3.202 -1.124 1.00 0.00 C
|
| 889 |
+
ATOM 888 CD1 LEU A 113 0.349 3.974 -0.137 1.00 0.00 C
|
| 890 |
+
ATOM 889 CD2 LEU A 113 2.697 3.453 -0.855 1.00 0.00 C
|
| 891 |
+
ATOM 890 N PHE A 114 -0.537 0.953 -3.721 1.00 0.00 N
|
| 892 |
+
ATOM 891 CA PHE A 114 -0.848 1.269 -5.109 1.00 0.00 C
|
| 893 |
+
ATOM 892 C PHE A 114 -2.355 1.295 -5.333 1.00 0.00 C
|
| 894 |
+
ATOM 893 CB PHE A 114 -0.196 0.253 -6.052 1.00 0.00 C
|
| 895 |
+
ATOM 894 O PHE A 114 -2.860 2.116 -6.103 1.00 0.00 O
|
| 896 |
+
ATOM 895 CG PHE A 114 -0.481 0.506 -7.508 1.00 0.00 C
|
| 897 |
+
ATOM 896 CD1 PHE A 114 0.143 1.549 -8.182 1.00 0.00 C
|
| 898 |
+
ATOM 897 CD2 PHE A 114 -1.374 -0.299 -8.202 1.00 0.00 C
|
| 899 |
+
ATOM 898 CE1 PHE A 114 -0.120 1.785 -9.530 1.00 0.00 C
|
| 900 |
+
ATOM 899 CE2 PHE A 114 -1.642 -0.070 -9.549 1.00 0.00 C
|
| 901 |
+
ATOM 900 CZ PHE A 114 -1.015 0.973 -10.211 1.00 0.00 C
|
| 902 |
+
ATOM 901 N GLU A 115 -3.082 0.448 -4.653 1.00 0.00 N
|
| 903 |
+
ATOM 902 CA GLU A 115 -4.533 0.386 -4.803 1.00 0.00 C
|
| 904 |
+
ATOM 903 C GLU A 115 -5.191 1.690 -4.361 1.00 0.00 C
|
| 905 |
+
ATOM 904 CB GLU A 115 -5.106 -0.789 -4.007 1.00 0.00 C
|
| 906 |
+
ATOM 905 O GLU A 115 -6.133 2.164 -4.998 1.00 0.00 O
|
| 907 |
+
ATOM 906 CG GLU A 115 -6.605 -0.981 -4.187 1.00 0.00 C
|
| 908 |
+
ATOM 907 CD GLU A 115 -7.174 -2.103 -3.333 1.00 0.00 C
|
| 909 |
+
ATOM 908 OE1 GLU A 115 -6.509 -3.155 -3.192 1.00 0.00 O
|
| 910 |
+
ATOM 909 OE2 GLU A 115 -8.292 -1.929 -2.800 1.00 0.00 O
|
| 911 |
+
ATOM 910 N ILE A 116 -4.684 2.349 -3.373 1.00 0.00 N
|
| 912 |
+
ATOM 911 CA ILE A 116 -5.377 3.500 -2.805 1.00 0.00 C
|
| 913 |
+
ATOM 912 C ILE A 116 -4.716 4.790 -3.289 1.00 0.00 C
|
| 914 |
+
ATOM 913 CB ILE A 116 -5.386 3.449 -1.261 1.00 0.00 C
|
| 915 |
+
ATOM 914 O ILE A 116 -5.311 5.867 -3.211 1.00 0.00 O
|
| 916 |
+
ATOM 915 CG1 ILE A 116 -3.954 3.486 -0.717 1.00 0.00 C
|
| 917 |
+
ATOM 916 CG2 ILE A 116 -6.129 2.205 -0.767 1.00 0.00 C
|
| 918 |
+
ATOM 917 CD1 ILE A 116 -3.870 3.637 0.795 1.00 0.00 C
|
| 919 |
+
ATOM 918 N ALA A 117 -3.435 4.697 -3.756 1.00 0.00 N
|
| 920 |
+
ATOM 919 CA ALA A 117 -2.714 5.863 -4.261 1.00 0.00 C
|
| 921 |
+
ATOM 920 C ALA A 117 -1.900 5.508 -5.502 1.00 0.00 C
|
| 922 |
+
ATOM 921 CB ALA A 117 -1.804 6.436 -3.177 1.00 0.00 C
|
| 923 |
+
ATOM 922 O ALA A 117 -0.666 5.525 -5.469 1.00 0.00 O
|
| 924 |
+
ATOM 923 N PRO A 118 -2.542 5.227 -6.601 1.00 0.00 N
|
| 925 |
+
ATOM 924 CA PRO A 118 -1.859 4.721 -7.793 1.00 0.00 C
|
| 926 |
+
ATOM 925 C PRO A 118 -0.930 5.755 -8.426 1.00 0.00 C
|
| 927 |
+
ATOM 926 CB PRO A 118 -3.011 4.370 -8.738 1.00 0.00 C
|
| 928 |
+
ATOM 927 O PRO A 118 0.009 5.395 -9.140 1.00 0.00 O
|
| 929 |
+
ATOM 928 CG PRO A 118 -4.175 5.157 -8.230 1.00 0.00 C
|
| 930 |
+
ATOM 929 CD PRO A 118 -4.055 5.276 -6.737 1.00 0.00 C
|
| 931 |
+
ATOM 930 N GLU A 119 -1.124 7.060 -8.094 1.00 0.00 N
|
| 932 |
+
ATOM 931 CA GLU A 119 -0.297 8.110 -8.681 1.00 0.00 C
|
| 933 |
+
ATOM 932 C GLU A 119 0.699 8.662 -7.665 1.00 0.00 C
|
| 934 |
+
ATOM 933 CB GLU A 119 -1.173 9.241 -9.227 1.00 0.00 C
|
| 935 |
+
ATOM 934 O GLU A 119 1.264 9.739 -7.864 1.00 0.00 O
|
| 936 |
+
ATOM 935 CG GLU A 119 -2.128 8.803 -10.327 1.00 0.00 C
|
| 937 |
+
ATOM 936 CD GLU A 119 -1.422 8.214 -11.537 1.00 0.00 C
|
| 938 |
+
ATOM 937 OE1 GLU A 119 -0.342 8.719 -11.915 1.00 0.00 O
|
| 939 |
+
ATOM 938 OE2 GLU A 119 -1.954 7.238 -12.112 1.00 0.00 O
|
| 940 |
+
ATOM 939 N LEU A 120 0.899 7.899 -6.695 1.00 0.00 N
|
| 941 |
+
ATOM 940 CA LEU A 120 1.769 8.355 -5.617 1.00 0.00 C
|
| 942 |
+
ATOM 941 C LEU A 120 3.205 8.514 -6.107 1.00 0.00 C
|
| 943 |
+
ATOM 942 CB LEU A 120 1.725 7.374 -4.442 1.00 0.00 C
|
| 944 |
+
ATOM 943 O LEU A 120 3.728 7.639 -6.801 1.00 0.00 O
|
| 945 |
+
ATOM 944 CG LEU A 120 2.556 7.749 -3.214 1.00 0.00 C
|
| 946 |
+
ATOM 945 CD1 LEU A 120 1.700 7.681 -1.953 1.00 0.00 C
|
| 947 |
+
ATOM 946 CD2 LEU A 120 3.771 6.835 -3.090 1.00 0.00 C
|
| 948 |
+
ATOM 947 N VAL A 121 3.810 9.633 -5.738 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA VAL A 121 5.224 9.919 -5.958 1.00 0.00 C
|
| 950 |
+
ATOM 949 C VAL A 121 5.945 10.019 -4.616 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB VAL A 121 5.420 11.221 -6.768 1.00 0.00 C
|
| 952 |
+
ATOM 951 O VAL A 121 5.530 10.778 -3.735 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG1 VAL A 121 6.902 11.462 -7.051 1.00 0.00 C
|
| 954 |
+
ATOM 953 CG2 VAL A 121 4.625 11.163 -8.070 1.00 0.00 C
|
| 955 |
+
ATOM 954 N PHE A 122 6.965 9.250 -4.465 1.00 0.00 N
|
| 956 |
+
ATOM 955 CA PHE A 122 7.757 9.282 -3.241 1.00 0.00 C
|
| 957 |
+
ATOM 956 C PHE A 122 8.528 10.591 -3.128 1.00 0.00 C
|
| 958 |
+
ATOM 957 CB PHE A 122 8.725 8.096 -3.195 1.00 0.00 C
|
| 959 |
+
ATOM 958 O PHE A 122 8.743 11.279 -4.129 1.00 0.00 O
|
| 960 |
+
ATOM 959 CG PHE A 122 8.062 6.781 -2.885 1.00 0.00 C
|
| 961 |
+
ATOM 960 CD1 PHE A 122 7.962 6.329 -1.575 1.00 0.00 C
|
| 962 |
+
ATOM 961 CD2 PHE A 122 7.537 5.997 -3.903 1.00 0.00 C
|
| 963 |
+
ATOM 962 CE1 PHE A 122 7.349 5.113 -1.284 1.00 0.00 C
|
| 964 |
+
ATOM 963 CE2 PHE A 122 6.922 4.781 -3.621 1.00 0.00 C
|
| 965 |
+
ATOM 964 CZ PHE A 122 6.830 4.340 -2.311 1.00 0.00 C
|
| 966 |
+
ATOM 965 N PRO A 123 8.935 10.902 -1.937 1.00 0.00 N
|
| 967 |
+
ATOM 966 CA PRO A 123 9.645 12.168 -1.748 1.00 0.00 C
|
| 968 |
+
ATOM 967 C PRO A 123 10.885 12.286 -2.632 1.00 0.00 C
|
| 969 |
+
ATOM 968 CB PRO A 123 10.031 12.139 -0.267 1.00 0.00 C
|
| 970 |
+
ATOM 969 O PRO A 123 11.313 13.397 -2.956 1.00 0.00 O
|
| 971 |
+
ATOM 970 CG PRO A 123 8.949 11.348 0.394 1.00 0.00 C
|
| 972 |
+
ATOM 971 CD PRO A 123 8.526 10.248 -0.536 1.00 0.00 C
|
| 973 |
+
ATOM 972 N ASP A 124 11.491 11.155 -3.044 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA ASP A 124 12.699 11.189 -3.863 1.00 0.00 C
|
| 975 |
+
ATOM 974 C ASP A 124 12.352 11.261 -5.349 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB ASP A 124 13.570 9.962 -3.585 1.00 0.00 C
|
| 977 |
+
ATOM 976 O ASP A 124 13.242 11.219 -6.201 1.00 0.00 O
|
| 978 |
+
ATOM 977 CG ASP A 124 12.880 8.654 -3.927 1.00 0.00 C
|
| 979 |
+
ATOM 978 OD1 ASP A 124 11.739 8.681 -4.437 1.00 0.00 O
|
| 980 |
+
ATOM 979 OD2 ASP A 124 13.481 7.585 -3.683 1.00 0.00 O
|
| 981 |
+
ATOM 980 N GLY A 125 11.071 11.282 -5.684 1.00 0.00 N
|
| 982 |
+
ATOM 981 CA GLY A 125 10.658 11.531 -7.057 1.00 0.00 C
|
| 983 |
+
ATOM 982 C GLY A 125 10.247 10.269 -7.793 1.00 0.00 C
|
| 984 |
+
ATOM 983 O GLY A 125 9.724 10.337 -8.906 1.00 0.00 O
|
| 985 |
+
ATOM 984 N GLU A 126 10.488 9.158 -7.220 1.00 0.00 N
|
| 986 |
+
ATOM 985 CA GLU A 126 10.142 7.906 -7.886 1.00 0.00 C
|
| 987 |
+
ATOM 986 C GLU A 126 8.639 7.650 -7.834 1.00 0.00 C
|
| 988 |
+
ATOM 987 CB GLU A 126 10.898 6.735 -7.255 1.00 0.00 C
|
| 989 |
+
ATOM 988 O GLU A 126 8.007 7.838 -6.793 1.00 0.00 O
|
| 990 |
+
ATOM 989 CG GLU A 126 12.385 6.716 -7.577 1.00 0.00 C
|
| 991 |
+
ATOM 990 CD GLU A 126 13.091 5.463 -7.083 1.00 0.00 C
|
| 992 |
+
ATOM 991 OE1 GLU A 126 13.637 5.479 -5.956 1.00 0.00 O
|
| 993 |
+
ATOM 992 OE2 GLU A 126 13.099 4.458 -7.828 1.00 0.00 O
|
| 994 |
+
ATOM 993 N MET A 127 8.117 7.187 -8.860 1.00 0.00 N
|
| 995 |
+
ATOM 994 CA MET A 127 6.690 6.879 -8.912 1.00 0.00 C
|
| 996 |
+
ATOM 995 C MET A 127 6.425 5.449 -8.452 1.00 0.00 C
|
| 997 |
+
ATOM 996 CB MET A 127 6.146 7.081 -10.328 1.00 0.00 C
|
| 998 |
+
ATOM 997 O MET A 127 7.149 4.526 -8.830 1.00 0.00 O
|
| 999 |
+
ATOM 998 CG MET A 127 6.248 8.514 -10.824 1.00 0.00 C
|
| 1000 |
+
ATOM 999 SD MET A 127 5.604 8.714 -12.530 1.00 0.00 S
|
| 1001 |
+
ATOM 1000 CE MET A 127 3.820 8.691 -12.205 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 N LEU A 128 5.411 5.332 -7.643 1.00 0.00 N
|
| 1003 |
+
ATOM 1002 CA LEU A 128 5.031 4.016 -7.140 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 C LEU A 128 4.760 3.053 -8.291 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 CB LEU A 128 3.795 4.119 -6.244 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 O LEU A 128 5.205 1.903 -8.262 1.00 0.00 O
|
| 1007 |
+
ATOM 1006 CG LEU A 128 3.223 2.800 -5.723 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 CD1 LEU A 128 4.289 2.029 -4.952 1.00 0.00 C
|
| 1009 |
+
ATOM 1008 CD2 LEU A 128 2.001 3.056 -4.846 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 N ARG A 129 4.111 3.512 -9.298 1.00 0.00 N
|
| 1011 |
+
ATOM 1010 CA ARG A 129 3.786 2.697 -10.465 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 C ARG A 129 5.051 2.174 -11.138 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 CB ARG A 129 2.955 3.501 -11.467 1.00 0.00 C
|
| 1014 |
+
ATOM 1013 O ARG A 129 5.097 1.022 -11.575 1.00 0.00 O
|
| 1015 |
+
ATOM 1014 CG ARG A 129 2.492 2.695 -12.670 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 CD ARG A 129 1.713 3.553 -13.659 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 NE ARG A 129 0.398 3.916 -13.138 1.00 0.00 N
|
| 1018 |
+
ATOM 1017 NH1 ARG A 129 -0.749 3.345 -15.059 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 NH2 ARG A 129 -1.882 4.167 -13.244 1.00 0.00 N
|
| 1020 |
+
ATOM 1019 CZ ARG A 129 -0.741 3.809 -13.814 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 N GLN A 130 5.995 2.975 -11.200 1.00 0.00 N
|
| 1022 |
+
ATOM 1021 CA GLN A 130 7.261 2.586 -11.812 1.00 0.00 C
|
| 1023 |
+
ATOM 1022 C GLN A 130 7.982 1.539 -10.968 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 CB GLN A 130 8.160 3.809 -12.010 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 O GLN A 130 8.559 0.592 -11.505 1.00 0.00 O
|
| 1026 |
+
ATOM 1025 CG GLN A 130 9.425 3.520 -12.806 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 CD GLN A 130 10.217 4.774 -13.124 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 NE2 GLN A 130 11.418 4.595 -13.665 1.00 0.00 N
|
| 1029 |
+
ATOM 1028 OE1 GLN A 130 9.754 5.894 -12.888 1.00 0.00 O
|
| 1030 |
+
ATOM 1029 N ILE A 131 7.942 1.662 -9.712 1.00 0.00 N
|
| 1031 |
+
ATOM 1030 CA ILE A 131 8.582 0.718 -8.803 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 C ILE A 131 7.948 -0.662 -8.962 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 CB ILE A 131 8.480 1.188 -7.335 1.00 0.00 C
|
| 1034 |
+
ATOM 1033 O ILE A 131 8.652 -1.669 -9.067 1.00 0.00 O
|
| 1035 |
+
ATOM 1034 CG1 ILE A 131 9.267 2.489 -7.136 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 CG2 ILE A 131 8.977 0.097 -6.381 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 CD1 ILE A 131 9.086 3.118 -5.760 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 N LEU A 132 6.672 -0.683 -9.034 1.00 0.00 N
|
| 1039 |
+
ATOM 1038 CA LEU A 132 5.958 -1.953 -9.096 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 C LEU A 132 6.163 -2.626 -10.449 1.00 0.00 C
|
| 1041 |
+
ATOM 1040 CB LEU A 132 4.463 -1.741 -8.840 1.00 0.00 C
|
| 1042 |
+
ATOM 1041 O LEU A 132 6.106 -3.853 -10.551 1.00 0.00 O
|
| 1043 |
+
ATOM 1042 CG LEU A 132 4.048 -1.536 -7.382 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 CD1 LEU A 132 2.585 -1.112 -7.303 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CD2 LEU A 132 4.288 -2.807 -6.574 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 N HIS A 133 6.422 -1.893 -11.497 1.00 0.00 N
|
| 1047 |
+
ATOM 1046 CA HIS A 133 6.659 -2.427 -12.833 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 C HIS A 133 8.082 -2.958 -12.970 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CB HIS A 133 6.394 -1.357 -13.894 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 O HIS A 133 8.330 -3.890 -13.739 1.00 0.00 O
|
| 1051 |
+
ATOM 1050 CG HIS A 133 4.943 -1.157 -14.195 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 CD2 HIS A 133 4.135 -0.086 -14.008 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 ND1 HIS A 133 4.157 -2.140 -14.757 1.00 0.00 N
|
| 1054 |
+
ATOM 1053 CE1 HIS A 133 2.925 -1.681 -14.903 1.00 0.00 C
|
| 1055 |
+
ATOM 1054 NE2 HIS A 133 2.885 -0.437 -14.457 1.00 0.00 N
|
| 1056 |
+
ATOM 1055 N THR A 134 8.923 -2.236 -12.292 1.00 0.00 N
|
| 1057 |
+
ATOM 1056 CA THR A 134 10.331 -2.525 -12.538 1.00 0.00 C
|
| 1058 |
+
ATOM 1057 C THR A 134 10.836 -3.603 -11.585 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 CB THR A 134 11.196 -1.259 -12.391 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 O THR A 134 11.812 -4.295 -11.881 1.00 0.00 O
|
| 1061 |
+
ATOM 1060 CG2 THR A 134 10.870 -0.241 -13.479 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 OG1 THR A 134 10.951 -0.668 -11.109 1.00 0.00 O
|
| 1063 |
+
ATOM 1062 N ARG A 135 10.068 -3.797 -10.574 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CA ARG A 135 10.548 -4.744 -9.574 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 C ARG A 135 9.645 -5.972 -9.504 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 CB ARG A 135 10.633 -4.078 -8.198 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 O ARG A 135 8.483 -5.917 -9.911 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 CG ARG A 135 11.593 -2.901 -8.142 1.00 0.00 C
|
| 1069 |
+
ATOM 1068 CD ARG A 135 11.766 -2.381 -6.722 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 NE ARG A 135 12.569 -1.162 -6.687 1.00 0.00 N
|
| 1071 |
+
ATOM 1070 NH1 ARG A 135 12.415 -0.878 -4.400 1.00 0.00 N
|
| 1072 |
+
ATOM 1071 NH2 ARG A 135 13.598 0.620 -5.670 1.00 0.00 N
|
| 1073 |
+
ATOM 1072 CZ ARG A 135 12.859 -0.476 -5.586 1.00 0.00 C
|
| 1074 |
+
ATOM 1073 N ALA A 136 10.180 -7.144 -9.593 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA ALA A 136 9.481 -8.427 -9.574 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C ALA A 136 8.859 -8.693 -8.206 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB ALA A 136 10.435 -9.557 -9.951 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O ALA A 136 9.462 -9.362 -7.363 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 N PHE A 137 7.953 -7.867 -7.776 1.00 0.00 N
|
| 1080 |
+
ATOM 1079 CA PHE A 137 7.216 -8.228 -6.570 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 C PHE A 137 6.260 -9.381 -6.846 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 CB PHE A 137 6.441 -7.021 -6.032 1.00 0.00 C
|
| 1083 |
+
ATOM 1082 O PHE A 137 5.634 -9.437 -7.907 1.00 0.00 O
|
| 1084 |
+
ATOM 1083 CG PHE A 137 7.320 -5.872 -5.616 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 CD1 PHE A 137 8.016 -5.910 -4.414 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 CD2 PHE A 137 7.449 -4.753 -6.428 1.00 0.00 C
|
| 1087 |
+
ATOM 1086 CE1 PHE A 137 8.830 -4.849 -4.027 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 CE2 PHE A 137 8.260 -3.687 -6.047 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 CZ PHE A 137 8.949 -3.737 -4.847 1.00 0.00 C
|
| 1090 |
+
ATOM 1089 N ASP A 138 6.446 -10.418 -6.105 1.00 0.00 N
|
| 1091 |
+
ATOM 1090 CA ASP A 138 5.393 -11.422 -6.223 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 C ASP A 138 4.011 -10.786 -6.093 1.00 0.00 C
|
| 1093 |
+
ATOM 1092 CB ASP A 138 5.571 -12.514 -5.167 1.00 0.00 C
|
| 1094 |
+
ATOM 1093 O ASP A 138 3.803 -9.907 -5.254 1.00 0.00 O
|
| 1095 |
+
ATOM 1094 CG ASP A 138 6.812 -13.360 -5.392 1.00 0.00 C
|
| 1096 |
+
ATOM 1095 OD1 ASP A 138 7.249 -13.505 -6.554 1.00 0.00 O
|
| 1097 |
+
ATOM 1096 OD2 ASP A 138 7.357 -13.890 -4.398 1.00 0.00 O
|
| 1098 |
+
ATOM 1097 N LYS A 139 3.240 -10.912 -7.137 1.00 0.00 N
|
| 1099 |
+
ATOM 1098 CA LYS A 139 1.850 -10.489 -6.994 1.00 0.00 C
|
| 1100 |
+
ATOM 1099 C LYS A 139 1.206 -11.125 -5.765 1.00 0.00 C
|
| 1101 |
+
ATOM 1100 CB LYS A 139 1.049 -10.843 -8.247 1.00 0.00 C
|
| 1102 |
+
ATOM 1101 O LYS A 139 1.485 -12.282 -5.440 1.00 0.00 O
|
| 1103 |
+
ATOM 1102 CG LYS A 139 1.276 -9.894 -9.416 1.00 0.00 C
|
| 1104 |
+
ATOM 1103 CD LYS A 139 0.308 -10.172 -10.558 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 CE LYS A 139 0.558 -9.247 -11.741 1.00 0.00 C
|
| 1106 |
+
ATOM 1105 NZ LYS A 139 -0.401 -9.503 -12.857 1.00 0.00 N
|
| 1107 |
+
ATOM 1106 N LEU A 140 0.684 -10.259 -4.993 1.00 0.00 N
|
| 1108 |
+
ATOM 1107 CA LEU A 140 -0.038 -10.673 -3.794 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 C LEU A 140 -1.504 -10.947 -4.110 1.00 0.00 C
|
| 1110 |
+
ATOM 1109 CB LEU A 140 0.070 -9.601 -2.707 1.00 0.00 C
|
| 1111 |
+
ATOM 1110 O LEU A 140 -2.087 -10.301 -4.983 1.00 0.00 O
|
| 1112 |
+
ATOM 1111 CG LEU A 140 1.475 -9.311 -2.177 1.00 0.00 C
|
| 1113 |
+
ATOM 1112 CD1 LEU A 140 1.451 -8.111 -1.236 1.00 0.00 C
|
| 1114 |
+
ATOM 1113 CD2 LEU A 140 2.046 -10.537 -1.473 1.00 0.00 C
|
| 1115 |
+
ATOM 1114 N ASN A 141 -1.985 -11.969 -3.646 1.00 0.00 N
|
| 1116 |
+
ATOM 1115 CA ASN A 141 -3.400 -12.271 -3.834 1.00 0.00 C
|
| 1117 |
+
ATOM 1116 C ASN A 141 -4.278 -11.453 -2.892 1.00 0.00 C
|
| 1118 |
+
ATOM 1117 CB ASN A 141 -3.659 -13.766 -3.638 1.00 0.00 C
|
| 1119 |
+
ATOM 1118 O ASN A 141 -3.949 -11.289 -1.715 1.00 0.00 O
|
| 1120 |
+
ATOM 1119 CG ASN A 141 -2.968 -14.621 -4.681 1.00 0.00 C
|
| 1121 |
+
ATOM 1120 ND2 ASN A 141 -2.537 -15.812 -4.281 1.00 0.00 N
|
| 1122 |
+
ATOM 1121 OD1 ASN A 141 -2.820 -14.215 -5.836 1.00 0.00 O
|
| 1123 |
+
ATOM 1122 N LYS A 142 -5.273 -10.814 -3.537 1.00 0.00 N
|
| 1124 |
+
ATOM 1123 CA LYS A 142 -6.305 -10.174 -2.724 1.00 0.00 C
|
| 1125 |
+
ATOM 1124 C LYS A 142 -7.104 -11.209 -1.937 1.00 0.00 C
|
| 1126 |
+
ATOM 1125 CB LYS A 142 -7.242 -9.344 -3.602 1.00 0.00 C
|
| 1127 |
+
ATOM 1126 O LYS A 142 -7.257 -12.349 -2.378 1.00 0.00 O
|
| 1128 |
+
ATOM 1127 CG LYS A 142 -6.587 -8.120 -4.223 1.00 0.00 C
|
| 1129 |
+
ATOM 1128 CD LYS A 142 -7.592 -7.283 -5.003 1.00 0.00 C
|
| 1130 |
+
ATOM 1129 CE LYS A 142 -6.933 -6.068 -5.643 1.00 0.00 C
|
| 1131 |
+
ATOM 1130 NZ LYS A 142 -7.915 -5.243 -6.408 1.00 0.00 N
|
| 1132 |
+
ATOM 1131 N TRP A 143 -7.345 -10.869 -0.821 1.00 0.00 N
|
| 1133 |
+
ATOM 1132 CA TRP A 143 -8.238 -11.719 -0.040 1.00 0.00 C
|
| 1134 |
+
ATOM 1133 C TRP A 143 -9.673 -11.606 -0.541 1.00 0.00 C
|
| 1135 |
+
ATOM 1134 CB TRP A 143 -8.173 -11.346 1.444 1.00 0.00 C
|
| 1136 |
+
ATOM 1135 O TRP A 143 -10.150 -10.508 -0.838 1.00 0.00 O
|
| 1137 |
+
ATOM 1136 CG TRP A 143 -8.870 -12.318 2.348 1.00 0.00 C
|
| 1138 |
+
ATOM 1137 CD1 TRP A 143 -10.187 -12.303 2.714 1.00 0.00 C
|
| 1139 |
+
ATOM 1138 CD2 TRP A 143 -8.283 -13.447 3.003 1.00 0.00 C
|
| 1140 |
+
ATOM 1139 CE2 TRP A 143 -9.304 -14.073 3.751 1.00 0.00 C
|
| 1141 |
+
ATOM 1140 CE3 TRP A 143 -6.992 -13.991 3.030 1.00 0.00 C
|
| 1142 |
+
ATOM 1141 NE1 TRP A 143 -10.455 -13.357 3.558 1.00 0.00 N
|
| 1143 |
+
ATOM 1142 CH2 TRP A 143 -7.802 -15.729 4.527 1.00 0.00 C
|
| 1144 |
+
ATOM 1143 CZ2 TRP A 143 -9.074 -15.217 4.519 1.00 0.00 C
|
| 1145 |
+
ATOM 1144 CZ3 TRP A 143 -6.765 -15.129 3.793 1.00 0.00 C
|
| 1146 |
+
ATOM 1145 OXT TRP A 143 -9.746 -12.807 -0.428 1.00 0.00 O
|
| 1147 |
+
TER 1146 TRP A 143
|
| 1148 |
+
END
|
1ru1/1ru1_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ugp/1ugp_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ugp/1ugp_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1usk/1usk_ligand.mol2
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:04 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1usk_ligand
|
| 7 |
+
22 21 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 32.7000 -1.4910 39.7910 N.4 1 NON 0.2327
|
| 14 |
+
2 CA 33.5930 -1.5670 38.6390 C.3 1 NON 0.0286
|
| 15 |
+
3 C 33.0740 -2.5760 37.6260 C.2 1 NON 0.0844
|
| 16 |
+
4 O 32.0400 -3.2200 37.8510 O.co2 1 NON -0.5643
|
| 17 |
+
5 CB 35.0040 -1.9670 39.0680 C.3 1 NON 0.0047
|
| 18 |
+
6 CG 35.6950 -1.0680 40.0870 C.3 1 NON -0.0400
|
| 19 |
+
7 CD1 37.0080 -1.7090 40.5270 C.3 1 NON -0.0624
|
| 20 |
+
8 CD2 35.9190 0.3250 39.5230 C.3 1 NON -0.0624
|
| 21 |
+
9 OXT 33.6950 -2.7370 36.5760 O.co2 1 NON -0.5643
|
| 22 |
+
10 H1 33.0591 -0.8187 40.4507 H 1 NON 0.2010
|
| 23 |
+
11 H2 32.6419 -2.3958 40.2314 H 1 NON 0.2010
|
| 24 |
+
12 H3 31.7823 -1.2059 39.4866 H 1 NON 0.2010
|
| 25 |
+
13 H4 33.6350 -0.5758 38.1638 H 1 NON 0.1024
|
| 26 |
+
14 H5 35.6320 -1.9901 38.1652 H 1 NON 0.0341
|
| 27 |
+
15 H6 34.9463 -2.9767 39.5006 H 1 NON 0.0341
|
| 28 |
+
16 H7 35.0427 -0.9772 40.9680 H 1 NON 0.0298
|
| 29 |
+
17 H8 37.5051 -1.0590 41.2621 H 1 NON 0.0232
|
| 30 |
+
18 H9 37.6625 -1.8413 39.6529 H 1 NON 0.0232
|
| 31 |
+
19 H10 36.8030 -2.6887 40.9833 H 1 NON 0.0232
|
| 32 |
+
20 H11 34.9544 0.7560 39.2167 H 1 NON 0.0232
|
| 33 |
+
21 H12 36.5869 0.2646 38.6511 H 1 NON 0.0232
|
| 34 |
+
22 H13 36.3777 0.9629 40.2928 H 1 NON 0.0232
|
| 35 |
+
@<TRIPOS>BOND
|
| 36 |
+
1 1 2 1
|
| 37 |
+
2 2 3 1
|
| 38 |
+
3 2 5 1
|
| 39 |
+
4 3 4 ar
|
| 40 |
+
5 3 9 ar
|
| 41 |
+
6 5 6 1
|
| 42 |
+
7 6 7 1
|
| 43 |
+
8 6 8 1
|
| 44 |
+
9 1 10 1
|
| 45 |
+
10 1 11 1
|
| 46 |
+
11 1 12 1
|
| 47 |
+
12 2 13 1
|
| 48 |
+
13 5 14 1
|
| 49 |
+
14 5 15 1
|
| 50 |
+
15 6 16 1
|
| 51 |
+
16 7 17 1
|
| 52 |
+
17 7 18 1
|
| 53 |
+
18 7 19 1
|
| 54 |
+
19 8 20 1
|
| 55 |
+
20 8 21 1
|
| 56 |
+
21 8 22 1
|
| 57 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 58 |
+
1 NON 1
|
| 59 |
+
|
1usk/1usk_ligand.sdf
ADDED
|
@@ -0,0 +1,51 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1usk_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
23 22 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
32.7000 -1.4910 39.7910 N 0 3 0 0 0
|
| 6 |
+
33.5930 -1.5670 38.6390 C 0 0 0 0 0
|
| 7 |
+
33.0740 -2.5760 37.6260 C 0 0 0 0 0
|
| 8 |
+
32.0400 -3.2200 37.8510 O 0 0 0 0 0
|
| 9 |
+
35.0040 -1.9670 39.0680 C 0 0 0 0 0
|
| 10 |
+
35.6950 -1.0680 40.0870 C 0 0 0 0 0
|
| 11 |
+
37.0080 -1.7090 40.5270 C 0 0 0 0 0
|
| 12 |
+
35.9190 0.3250 39.5230 C 0 0 0 0 0
|
| 13 |
+
33.6950 -2.7370 36.5760 O 0 0 0 0 0
|
| 14 |
+
31.7666 -1.2229 39.4790 H 0 0 0 0 0
|
| 15 |
+
32.6584 -2.4019 40.2481 H 0 0 0 0 0
|
| 16 |
+
33.0531 -0.7953 40.4481 H 0 0 0 0 0
|
| 17 |
+
33.6266 -0.5783 38.1814 H 0 0 0 0 0
|
| 18 |
+
31.6892 -2.9704 38.7091 H 0 0 0 0 0
|
| 19 |
+
35.6147 -1.9210 38.1663 H 0 0 0 0 0
|
| 20 |
+
34.9057 -2.9411 39.5471 H 0 0 0 0 0
|
| 21 |
+
35.0508 -0.9600 40.9596 H 0 0 0 0 0
|
| 22 |
+
37.6782 -1.7857 39.6708 H 0 0 0 0 0
|
| 23 |
+
37.4708 -1.0934 41.2983 H 0 0 0 0 0
|
| 24 |
+
36.8096 -2.7041 40.9250 H 0 0 0 0 0
|
| 25 |
+
36.3736 0.9560 40.2867 H 0 0 0 0 0
|
| 26 |
+
36.5810 0.2637 38.6592 H 0 0 0 0 0
|
| 27 |
+
34.9626 0.7510 39.2199 H 0 0 0 0 0
|
| 28 |
+
1 2 1 0 0 0
|
| 29 |
+
2 3 1 0 0 0
|
| 30 |
+
2 5 1 0 0 0
|
| 31 |
+
3 4 1 0 0 0
|
| 32 |
+
3 9 2 0 0 0
|
| 33 |
+
5 6 1 0 0 0
|
| 34 |
+
6 7 1 0 0 0
|
| 35 |
+
6 8 1 0 0 0
|
| 36 |
+
1 10 1 0 0 0
|
| 37 |
+
1 11 1 0 0 0
|
| 38 |
+
1 12 1 0 0 0
|
| 39 |
+
2 13 1 0 0 0
|
| 40 |
+
4 14 1 0 0 0
|
| 41 |
+
5 15 1 0 0 0
|
| 42 |
+
5 16 1 0 0 0
|
| 43 |
+
6 17 1 0 0 0
|
| 44 |
+
7 18 1 0 0 0
|
| 45 |
+
7 19 1 0 0 0
|
| 46 |
+
7 20 1 0 0 0
|
| 47 |
+
8 21 1 0 0 0
|
| 48 |
+
8 22 1 0 0 0
|
| 49 |
+
8 23 1 0 0 0
|
| 50 |
+
M END
|
| 51 |
+
$$$$
|
1usk/1usk_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1usk/1usk_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1uu7/1uu7_ligand.mol2
ADDED
|
@@ -0,0 +1,141 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1uu7_ligand
|
| 7 |
+
60 65 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CBD 18.6890 83.9280 4.3630 C.3 1 BI2 -0.0428
|
| 14 |
+
2 NBC 19.9450 83.5080 3.7070 N.4 1 BI2 0.2353
|
| 15 |
+
3 CBG 20.5210 82.2620 4.2770 C.3 1 BI2 -0.0317
|
| 16 |
+
4 CBF 21.9460 82.2090 3.6800 C.3 1 BI2 -0.0074
|
| 17 |
+
5 CBE 22.2500 83.6460 3.2430 C.3 1 BI2 -0.0048
|
| 18 |
+
6 CBB 21.0630 84.4870 3.7610 C.3 1 BI2 -0.0184
|
| 19 |
+
7 CBA 21.4020 85.0010 5.1750 C.3 1 BI2 0.0173
|
| 20 |
+
8 CAY 20.1980 85.4350 5.9630 C.3 1 BI2 0.0589
|
| 21 |
+
9 NAH 19.7680 86.7530 5.4820 N.pl3 1 BI2 -0.2591
|
| 22 |
+
10 CAW 20.5920 87.7290 5.1220 C.2 1 BI2 0.0421
|
| 23 |
+
11 CAE 18.5130 87.1270 5.3790 C.ar 1 BI2 0.0710
|
| 24 |
+
12 CAF 17.3290 86.4700 5.6670 C.ar 1 BI2 -0.0411
|
| 25 |
+
13 CAA 16.1320 87.1340 5.4650 C.ar 1 BI2 -0.0750
|
| 26 |
+
14 CAB 16.1300 88.4520 5.0050 C.ar 1 BI2 -0.0775
|
| 27 |
+
15 CAC 17.3200 89.0890 4.7140 C.ar 1 BI2 -0.0722
|
| 28 |
+
16 CAD 18.5230 88.4440 4.9160 C.ar 1 BI2 -0.0132
|
| 29 |
+
17 CAG 19.8680 88.7840 4.7430 C.2 1 BI2 -0.0050
|
| 30 |
+
18 CAI 20.4090 90.0330 4.3520 C.2 1 BI2 0.0442
|
| 31 |
+
19 CAT 19.9070 91.2750 4.7540 C.2 1 BI2 0.2236
|
| 32 |
+
20 OAZ 18.8500 91.4110 5.3880 O.2 1 BI2 -0.3720
|
| 33 |
+
21 NAU 20.7090 92.2810 4.2890 N.am 1 BI2 -0.2037
|
| 34 |
+
22 CAV 21.7390 91.7180 3.6540 C.2 1 BI2 0.2236
|
| 35 |
+
23 OAX 22.6650 92.3310 3.1180 O.2 1 BI2 -0.3720
|
| 36 |
+
24 CAJ 21.6200 90.3180 3.6780 C.2 1 BI2 0.0442
|
| 37 |
+
25 CAK 22.5690 89.4440 3.0950 C.2 1 BI2 -0.0052
|
| 38 |
+
26 CAM 22.3480 88.2270 2.4390 C.ar 1 BI2 -0.0134
|
| 39 |
+
27 CAP 21.2300 87.4430 2.1230 C.ar 1 BI2 -0.0722
|
| 40 |
+
28 CAQ 21.3870 86.2200 1.4310 C.ar 1 BI2 -0.0775
|
| 41 |
+
29 CAR 22.6620 85.7860 1.0810 C.ar 1 BI2 -0.0750
|
| 42 |
+
30 CAS 23.7700 86.5690 1.3950 C.ar 1 BI2 -0.0413
|
| 43 |
+
31 CAN 23.6040 87.7850 2.0710 C.ar 1 BI2 0.0686
|
| 44 |
+
32 NAO 24.4980 88.6860 2.4720 N.pl3 1 BI2 -0.2735
|
| 45 |
+
33 CAL 23.8890 89.6770 3.0760 C.2 1 BI2 0.0393
|
| 46 |
+
34 H1 17.9378 83.1309 4.2610 H 1 BI2 0.0778
|
| 47 |
+
35 H2 18.3159 84.8466 3.8866 H 1 BI2 0.0778
|
| 48 |
+
36 H3 18.8784 84.1190 5.4296 H 1 BI2 0.0778
|
| 49 |
+
37 H4 19.7185 83.3441 2.7386 H 1 BI2 0.2033
|
| 50 |
+
38 H5 20.5577 82.3137 5.3752 H 1 BI2 0.0814
|
| 51 |
+
39 H6 19.9346 81.3832 3.9706 H 1 BI2 0.0814
|
| 52 |
+
40 H7 21.9779 81.5281 2.8167 H 1 BI2 0.0319
|
| 53 |
+
41 H8 22.6699 81.8746 4.4377 H 1 BI2 0.0319
|
| 54 |
+
42 H9 22.3183 83.7095 2.1470 H 1 BI2 0.0322
|
| 55 |
+
43 H10 23.1930 83.9937 3.6900 H 1 BI2 0.0322
|
| 56 |
+
44 H11 20.8546 85.3451 3.1050 H 1 BI2 0.0852
|
| 57 |
+
45 H12 22.0825 85.8599 5.0788 H 1 BI2 0.0347
|
| 58 |
+
46 H13 21.9060 84.1938 5.7267 H 1 BI2 0.0347
|
| 59 |
+
47 H14 20.4574 85.4975 7.0301 H 1 BI2 0.0609
|
| 60 |
+
48 H15 19.3843 84.7077 5.8254 H 1 BI2 0.0609
|
| 61 |
+
49 H16 21.6797 87.6775 5.1339 H 1 BI2 0.1003
|
| 62 |
+
50 H17 17.3395 85.4537 6.0440 H 1 BI2 0.0550
|
| 63 |
+
51 H18 15.1935 86.6295 5.6644 H 1 BI2 0.0540
|
| 64 |
+
52 H19 15.1907 88.9774 4.8758 H 1 BI2 0.0519
|
| 65 |
+
53 H20 17.3091 90.1007 4.3250 H 1 BI2 0.0549
|
| 66 |
+
54 H21 20.5518 93.2618 4.4042 H 1 BI2 0.2196
|
| 67 |
+
55 H22 20.2394 87.7761 2.4107 H 1 BI2 0.0549
|
| 68 |
+
56 H23 20.5189 85.6237 1.1745 H 1 BI2 0.0519
|
| 69 |
+
57 H24 22.7923 84.8413 0.5655 H 1 BI2 0.0540
|
| 70 |
+
58 H25 24.7634 86.2369 1.1157 H 1 BI2 0.0550
|
| 71 |
+
59 H26 25.5156 88.6150 2.3291 H 1 BI2 0.2306
|
| 72 |
+
60 H27 24.3792 90.5536 3.4970 H 1 BI2 0.1001
|
| 73 |
+
@<TRIPOS>BOND
|
| 74 |
+
1 4 3 1
|
| 75 |
+
2 5 4 1
|
| 76 |
+
3 6 5 1
|
| 77 |
+
4 7 6 1
|
| 78 |
+
5 8 7 1
|
| 79 |
+
6 10 17 2
|
| 80 |
+
7 11 12 ar
|
| 81 |
+
8 11 16 ar
|
| 82 |
+
9 12 13 ar
|
| 83 |
+
10 13 14 ar
|
| 84 |
+
11 15 14 ar
|
| 85 |
+
12 16 15 ar
|
| 86 |
+
13 17 16 1
|
| 87 |
+
14 17 18 1
|
| 88 |
+
15 18 19 1
|
| 89 |
+
16 18 24 2
|
| 90 |
+
17 19 20 2
|
| 91 |
+
18 22 23 2
|
| 92 |
+
19 24 22 1
|
| 93 |
+
20 24 25 1
|
| 94 |
+
21 25 26 1
|
| 95 |
+
22 25 33 2
|
| 96 |
+
23 26 27 ar
|
| 97 |
+
24 26 31 ar
|
| 98 |
+
25 27 28 ar
|
| 99 |
+
26 28 29 ar
|
| 100 |
+
27 30 29 ar
|
| 101 |
+
28 31 30 ar
|
| 102 |
+
29 19 21 am
|
| 103 |
+
30 22 21 1
|
| 104 |
+
31 33 32 1
|
| 105 |
+
32 32 31 1
|
| 106 |
+
33 9 11 1
|
| 107 |
+
34 9 10 1
|
| 108 |
+
35 9 8 1
|
| 109 |
+
36 6 2 1
|
| 110 |
+
37 2 3 1
|
| 111 |
+
38 2 1 1
|
| 112 |
+
39 1 34 1
|
| 113 |
+
40 1 35 1
|
| 114 |
+
41 1 36 1
|
| 115 |
+
42 2 37 1
|
| 116 |
+
43 3 38 1
|
| 117 |
+
44 3 39 1
|
| 118 |
+
45 4 40 1
|
| 119 |
+
46 4 41 1
|
| 120 |
+
47 5 42 1
|
| 121 |
+
48 5 43 1
|
| 122 |
+
49 6 44 1
|
| 123 |
+
50 7 45 1
|
| 124 |
+
51 7 46 1
|
| 125 |
+
52 8 47 1
|
| 126 |
+
53 8 48 1
|
| 127 |
+
54 10 49 1
|
| 128 |
+
55 12 50 1
|
| 129 |
+
56 13 51 1
|
| 130 |
+
57 14 52 1
|
| 131 |
+
58 15 53 1
|
| 132 |
+
59 21 54 1
|
| 133 |
+
60 27 55 1
|
| 134 |
+
61 28 56 1
|
| 135 |
+
62 29 57 1
|
| 136 |
+
63 30 58 1
|
| 137 |
+
64 32 59 1
|
| 138 |
+
65 33 60 1
|
| 139 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 140 |
+
1 BI2 1
|
| 141 |
+
|
1uu7/1uu7_ligand.sdf
ADDED
|
@@ -0,0 +1,129 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1uu7_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
59 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
18.6890 83.9280 4.3630 C 0 0 0 0 0
|
| 6 |
+
19.9450 83.5080 3.7070 N 0 3 0 0 0
|
| 7 |
+
20.5210 82.2620 4.2770 C 0 0 0 0 0
|
| 8 |
+
21.9460 82.2090 3.6800 C 0 0 0 0 0
|
| 9 |
+
22.2500 83.6460 3.2430 C 0 0 0 0 0
|
| 10 |
+
21.0630 84.4870 3.7610 C 0 0 0 0 0
|
| 11 |
+
21.4020 85.0010 5.1750 C 0 0 0 0 0
|
| 12 |
+
20.1980 85.4350 5.9630 C 0 0 0 0 0
|
| 13 |
+
19.7680 86.7530 5.4820 N 0 0 0 0 0
|
| 14 |
+
20.5920 87.7290 5.1220 C 0 0 0 0 0
|
| 15 |
+
18.5130 87.1270 5.3790 C 0 0 0 0 0
|
| 16 |
+
17.3290 86.4700 5.6670 C 0 0 0 0 0
|
| 17 |
+
16.1320 87.1340 5.4650 C 0 0 0 0 0
|
| 18 |
+
16.1300 88.4520 5.0050 C 0 0 0 0 0
|
| 19 |
+
17.3200 89.0890 4.7140 C 0 0 0 0 0
|
| 20 |
+
18.5230 88.4440 4.9160 C 0 0 0 0 0
|
| 21 |
+
19.8680 88.7840 4.7430 C 0 0 0 0 0
|
| 22 |
+
20.4090 90.0330 4.3520 C 0 0 0 0 0
|
| 23 |
+
19.9070 91.2750 4.7540 C 0 0 0 0 0
|
| 24 |
+
18.8500 91.4110 5.3880 O 0 0 0 0 0
|
| 25 |
+
20.7090 92.2810 4.2890 N 0 0 0 0 0
|
| 26 |
+
21.7390 91.7180 3.6540 C 0 0 0 0 0
|
| 27 |
+
22.6650 92.3310 3.1180 O 0 0 0 0 0
|
| 28 |
+
21.6200 90.3180 3.6780 C 0 0 0 0 0
|
| 29 |
+
22.5690 89.4440 3.0950 C 0 0 0 0 0
|
| 30 |
+
22.3480 88.2270 2.4390 C 0 0 0 0 0
|
| 31 |
+
21.2300 87.4430 2.1230 C 0 0 0 0 0
|
| 32 |
+
21.3870 86.2200 1.4310 C 0 0 0 0 0
|
| 33 |
+
22.6620 85.7860 1.0810 C 0 0 0 0 0
|
| 34 |
+
23.7700 86.5690 1.3950 C 0 0 0 0 0
|
| 35 |
+
23.6040 87.7850 2.0710 C 0 0 0 0 0
|
| 36 |
+
24.4980 88.6860 2.4720 N 0 0 0 0 0
|
| 37 |
+
23.8890 89.6770 3.0760 C 0 0 0 0 0
|
| 38 |
+
17.9425 83.1414 4.2529 H 0 0 0 0 0
|
| 39 |
+
18.8760 84.1077 5.4217 H 0 0 0 0 0
|
| 40 |
+
18.3255 84.8436 3.8965 H 0 0 0 0 0
|
| 41 |
+
19.6229 83.3920 2.7462 H 0 0 0 0 0
|
| 42 |
+
20.5273 82.2680 5.3670 H 0 0 0 0 0
|
| 43 |
+
19.9324 81.3796 4.0260 H 0 0 0 0 0
|
| 44 |
+
22.0068 81.5123 2.8439 H 0 0 0 0 0
|
| 45 |
+
22.6737 81.8462 4.4059 H 0 0 0 0 0
|
| 46 |
+
22.3553 83.7232 2.1609 H 0 0 0 0 0
|
| 47 |
+
23.1988 83.9973 3.6487 H 0 0 0 0 0
|
| 48 |
+
20.8181 85.3870 3.1969 H 0 0 0 0 0
|
| 49 |
+
22.0480 85.8714 5.0599 H 0 0 0 0 0
|
| 50 |
+
21.8688 84.1792 5.7180 H 0 0 0 0 0
|
| 51 |
+
20.4506 85.4925 7.0218 H 0 0 0 0 0
|
| 52 |
+
19.3916 84.7132 5.8330 H 0 0 0 0 0
|
| 53 |
+
21.6807 87.6774 5.1339 H 0 0 0 0 0
|
| 54 |
+
17.3395 85.4481 6.0460 H 0 0 0 0 0
|
| 55 |
+
15.1883 86.6267 5.6655 H 0 0 0 0 0
|
| 56 |
+
15.1855 88.9803 4.8750 H 0 0 0 0 0
|
| 57 |
+
17.3091 90.1063 4.3228 H 0 0 0 0 0
|
| 58 |
+
20.5486 93.2814 4.4065 H 0 0 0 0 0
|
| 59 |
+
20.2339 87.7780 2.4123 H 0 0 0 0 0
|
| 60 |
+
20.5141 85.6204 1.1731 H 0 0 0 0 0
|
| 61 |
+
22.7930 84.8361 0.5627 H 0 0 0 0 0
|
| 62 |
+
24.7689 86.2351 1.1142 H 0 0 0 0 0
|
| 63 |
+
24.3796 90.5544 3.4974 H 0 0 0 0 0
|
| 64 |
+
4 3 1 0 0 0
|
| 65 |
+
5 4 1 0 0 0
|
| 66 |
+
6 5 1 0 0 0
|
| 67 |
+
7 6 1 0 0 0
|
| 68 |
+
8 7 1 0 0 0
|
| 69 |
+
10 17 4 0 0 0
|
| 70 |
+
11 12 4 0 0 0
|
| 71 |
+
11 16 4 0 0 0
|
| 72 |
+
12 13 4 0 0 0
|
| 73 |
+
13 14 4 0 0 0
|
| 74 |
+
15 14 4 0 0 0
|
| 75 |
+
16 15 4 0 0 0
|
| 76 |
+
17 16 4 0 0 0
|
| 77 |
+
17 18 1 0 0 0
|
| 78 |
+
18 19 1 0 0 0
|
| 79 |
+
18 24 2 0 0 0
|
| 80 |
+
19 20 2 0 0 0
|
| 81 |
+
22 23 2 0 0 0
|
| 82 |
+
24 22 1 0 0 0
|
| 83 |
+
24 25 1 0 0 0
|
| 84 |
+
25 26 4 0 0 0
|
| 85 |
+
25 33 4 0 0 0
|
| 86 |
+
26 27 4 0 0 0
|
| 87 |
+
26 31 4 0 0 0
|
| 88 |
+
27 28 4 0 0 0
|
| 89 |
+
28 29 4 0 0 0
|
| 90 |
+
30 29 4 0 0 0
|
| 91 |
+
31 30 4 0 0 0
|
| 92 |
+
19 21 1 0 0 0
|
| 93 |
+
22 21 1 0 0 0
|
| 94 |
+
33 32 4 0 0 0
|
| 95 |
+
32 31 4 0 0 0
|
| 96 |
+
9 11 4 0 0 0
|
| 97 |
+
9 10 4 0 0 0
|
| 98 |
+
9 8 1 0 0 0
|
| 99 |
+
6 2 1 0 0 0
|
| 100 |
+
2 3 1 0 0 0
|
| 101 |
+
2 1 1 0 0 0
|
| 102 |
+
1 34 1 0 0 0
|
| 103 |
+
1 35 1 0 0 0
|
| 104 |
+
1 36 1 0 0 0
|
| 105 |
+
2 37 1 0 0 0
|
| 106 |
+
3 38 1 0 0 0
|
| 107 |
+
3 39 1 0 0 0
|
| 108 |
+
4 40 1 0 0 0
|
| 109 |
+
4 41 1 0 0 0
|
| 110 |
+
5 42 1 0 0 0
|
| 111 |
+
5 43 1 0 0 0
|
| 112 |
+
6 44 1 0 0 0
|
| 113 |
+
7 45 1 0 0 0
|
| 114 |
+
7 46 1 0 0 0
|
| 115 |
+
8 47 1 0 0 0
|
| 116 |
+
8 48 1 0 0 0
|
| 117 |
+
10 49 1 0 0 0
|
| 118 |
+
12 50 1 0 0 0
|
| 119 |
+
13 51 1 0 0 0
|
| 120 |
+
14 52 1 0 0 0
|
| 121 |
+
15 53 1 0 0 0
|
| 122 |
+
21 54 1 0 0 0
|
| 123 |
+
27 55 1 0 0 0
|
| 124 |
+
28 56 1 0 0 0
|
| 125 |
+
29 57 1 0 0 0
|
| 126 |
+
30 58 1 0 0 0
|
| 127 |
+
33 59 1 0 0 0
|
| 128 |
+
M END
|
| 129 |
+
$$$$
|
1uu7/1uu7_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1z6f/1z6f_ligand.mol2
ADDED
|
@@ -0,0 +1,178 @@
|
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|
|
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|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
|
|
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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 |
+
1z6f_ligand
|
| 7 |
+
81 81 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O36 50.5290 7.9210 32.8920 O.2 1 BO9 -0.3775
|
| 14 |
+
2 C35 49.6190 8.3030 33.6150 C.2 1 BO9 0.3217
|
| 15 |
+
3 O37 49.8660 9.4050 34.5530 O.3 1 BO9 -0.2581
|
| 16 |
+
4 C38 50.6820 10.5630 34.2990 C.3 1 BO9 0.0905
|
| 17 |
+
5 C41 50.2610 11.2330 32.9940 C.3 1 BO9 -0.0320
|
| 18 |
+
6 C40 50.4650 11.5430 35.4470 C.3 1 BO9 -0.0320
|
| 19 |
+
7 C39 52.1610 10.1880 34.2260 C.3 1 BO9 -0.0320
|
| 20 |
+
8 N34 48.4240 7.7060 33.5630 N.am 1 BO9 -0.2468
|
| 21 |
+
9 C30 47.2680 8.0830 34.3770 C.3 1 BO9 0.0983
|
| 22 |
+
10 C31 47.5380 7.9650 35.8840 C.2 1 BO9 0.0602
|
| 23 |
+
11 O33 47.8050 6.8440 36.3800 O.co2 1 BO9 -0.5666
|
| 24 |
+
12 O32 47.4910 9.0090 36.5760 O.co2 1 BO9 -0.5666
|
| 25 |
+
13 C29 46.1140 7.1580 33.9580 C.3 1 BO9 -0.0010
|
| 26 |
+
14 C28 46.1090 6.8440 32.4610 C.3 1 BO9 0.0410
|
| 27 |
+
15 C26 44.7340 6.7940 31.8190 C.2 1 BO9 0.1784
|
| 28 |
+
16 O27 44.3620 5.7700 31.2560 O.2 1 BO9 -0.3969
|
| 29 |
+
17 N25 43.9820 7.8970 31.8700 N.am 1 BO9 -0.2656
|
| 30 |
+
18 C9 42.6660 7.9680 31.2440 C.3 1 BO9 0.1307
|
| 31 |
+
19 C7 42.8980 8.4860 29.8470 C.2 1 BO9 0.2008
|
| 32 |
+
20 O8 43.5670 9.4990 29.6700 O.2 1 BO9 -0.3946
|
| 33 |
+
21 N6 42.4130 7.7700 28.8280 N.am 1 BO9 -0.2921
|
| 34 |
+
22 C4 42.6230 8.2050 27.4490 C.3 1 BO9 0.0504
|
| 35 |
+
23 C5 41.2890 8.6660 26.8640 C.3 1 BO9 -0.0510
|
| 36 |
+
24 B1 43.2480 6.9960 26.5980 B 1 BO9 0.7161
|
| 37 |
+
25 O3 44.6600 6.6510 27.1080 O.3 1 BO9 -0.4967
|
| 38 |
+
26 O2 42.3690 5.7460 26.6750 O.3 1 BO9 -0.4967
|
| 39 |
+
27 C10 41.9120 8.9960 32.0810 C.3 1 BO9 -0.0123
|
| 40 |
+
28 C11 40.4110 8.7790 32.1820 C.3 1 BO9 -0.0470
|
| 41 |
+
29 C12 39.8550 9.7290 33.2470 C.3 1 BO9 -0.0326
|
| 42 |
+
30 C13 39.3700 8.9940 34.4990 C.3 1 BO9 0.0328
|
| 43 |
+
31 N14 40.2180 9.3850 35.6190 N.am 1 BO9 -0.2624
|
| 44 |
+
32 C15 39.9930 10.2740 36.5960 C.2 1 BO9 0.3216
|
| 45 |
+
33 O16 40.8190 10.4730 37.4770 O.2 1 BO9 -0.3774
|
| 46 |
+
34 O17 38.7540 11.0480 36.6480 O.3 1 BO9 -0.2507
|
| 47 |
+
35 C18 38.5810 12.2080 35.8280 C.3 1 BO9 0.1113
|
| 48 |
+
36 C19 37.8760 13.3220 36.5690 C.ar 1 BO9 -0.0130
|
| 49 |
+
37 C24 38.1680 14.6500 36.2550 C.ar 1 BO9 -0.0578
|
| 50 |
+
38 C23 37.5290 15.6920 36.9280 C.ar 1 BO9 -0.0685
|
| 51 |
+
39 C22 36.5870 15.4050 37.9170 C.ar 1 BO9 -0.0687
|
| 52 |
+
40 C21 36.2900 14.0780 38.2330 C.ar 1 BO9 -0.0685
|
| 53 |
+
41 C20 36.9340 13.0370 37.5600 C.ar 1 BO9 -0.0578
|
| 54 |
+
42 H1 50.8931 12.1151 32.8142 H 1 BO9 0.0260
|
| 55 |
+
43 H2 49.2084 11.5445 33.0647 H 1 BO9 0.0260
|
| 56 |
+
44 H3 50.3781 10.5224 32.1626 H 1 BO9 0.0260
|
| 57 |
+
45 H4 51.0770 12.4421 35.2822 H 1 BO9 0.0260
|
| 58 |
+
46 H5 50.7587 11.0683 36.3948 H 1 BO9 0.0260
|
| 59 |
+
47 H6 49.4029 11.8256 35.4921 H 1 BO9 0.0260
|
| 60 |
+
48 H7 52.7589 11.0906 34.0314 H 1 BO9 0.0260
|
| 61 |
+
49 H8 52.3159 9.4633 33.4131 H 1 BO9 0.0260
|
| 62 |
+
50 H9 52.4733 9.7402 35.1809 H 1 BO9 0.0260
|
| 63 |
+
51 H10 48.3121 6.9470 32.9215 H 1 BO9 0.1891
|
| 64 |
+
52 H11 46.9993 9.1266 34.1563 H 1 BO9 0.0727
|
| 65 |
+
53 H12 45.1627 7.6462 34.2163 H 1 BO9 0.0330
|
| 66 |
+
54 H13 46.2038 6.2128 34.5135 H 1 BO9 0.0330
|
| 67 |
+
55 H14 46.5886 5.8647 32.3164 H 1 BO9 0.0504
|
| 68 |
+
56 H15 46.6968 7.6194 31.9480 H 1 BO9 0.0504
|
| 69 |
+
57 H16 44.3323 8.6997 32.3527 H 1 BO9 0.1883
|
| 70 |
+
58 H17 42.1497 6.9968 31.2302 H 1 BO9 0.0800
|
| 71 |
+
59 H18 41.9023 6.9299 29.0108 H 1 BO9 0.1840
|
| 72 |
+
60 H19 43.3282 9.0492 27.4373 H 1 BO9 0.0429
|
| 73 |
+
61 H20 40.8894 9.4930 27.4693 H 1 BO9 0.0239
|
| 74 |
+
62 H21 40.5761 7.8283 26.8717 H 1 BO9 0.0239
|
| 75 |
+
63 H22 41.4409 9.0087 25.8299 H 1 BO9 0.0239
|
| 76 |
+
64 H23 45.0318 5.9643 26.5671 H 1 BO9 0.1667
|
| 77 |
+
65 H24 42.3204 5.4495 27.5762 H 1 BO9 0.1667
|
| 78 |
+
66 H25 42.0825 9.9873 31.6357 H 1 BO9 0.0312
|
| 79 |
+
67 H26 42.3273 8.9751 33.0994 H 1 BO9 0.0312
|
| 80 |
+
68 H27 40.2048 7.7374 32.4695 H 1 BO9 0.0268
|
| 81 |
+
69 H28 39.9388 8.9919 31.2116 H 1 BO9 0.0268
|
| 82 |
+
70 H29 39.0095 10.2850 32.8157 H 1 BO9 0.0285
|
| 83 |
+
71 H30 40.6475 10.4342 33.5378 H 1 BO9 0.0285
|
| 84 |
+
72 H31 39.4391 7.9074 34.3422 H 1 BO9 0.0519
|
| 85 |
+
73 H32 38.3259 9.2684 34.7100 H 1 BO9 0.0519
|
| 86 |
+
74 H33 41.1016 8.9189 35.6649 H 1 BO9 0.1867
|
| 87 |
+
75 H34 37.9838 11.9341 34.9458 H 1 BO9 0.0776
|
| 88 |
+
76 H35 39.5697 12.5658 35.5049 H 1 BO9 0.0776
|
| 89 |
+
77 H36 38.8958 14.8735 35.4834 H 1 BO9 0.0557
|
| 90 |
+
78 H37 37.7636 16.7216 36.6833 H 1 BO9 0.0599
|
| 91 |
+
79 H38 36.0862 16.2120 38.4395 H 1 BO9 0.0559
|
| 92 |
+
80 H39 35.5587 13.8552 39.0016 H 1 BO9 0.0599
|
| 93 |
+
81 H40 36.7025 12.0072 37.8071 H 1 BO9 0.0557
|
| 94 |
+
@<TRIPOS>BOND
|
| 95 |
+
1 1 2 2
|
| 96 |
+
2 2 3 1
|
| 97 |
+
3 2 8 am
|
| 98 |
+
4 3 4 1
|
| 99 |
+
5 4 5 1
|
| 100 |
+
6 4 6 1
|
| 101 |
+
7 4 7 1
|
| 102 |
+
8 8 9 1
|
| 103 |
+
9 9 10 1
|
| 104 |
+
10 9 13 1
|
| 105 |
+
11 10 11 ar
|
| 106 |
+
12 10 12 ar
|
| 107 |
+
13 13 14 1
|
| 108 |
+
14 14 15 1
|
| 109 |
+
15 15 16 2
|
| 110 |
+
16 15 17 am
|
| 111 |
+
17 17 18 1
|
| 112 |
+
18 18 19 1
|
| 113 |
+
19 18 27 1
|
| 114 |
+
20 19 20 2
|
| 115 |
+
21 19 21 am
|
| 116 |
+
22 21 22 1
|
| 117 |
+
23 22 23 1
|
| 118 |
+
24 22 24 1
|
| 119 |
+
25 24 25 1
|
| 120 |
+
26 24 26 1
|
| 121 |
+
27 27 28 1
|
| 122 |
+
28 28 29 1
|
| 123 |
+
29 29 30 1
|
| 124 |
+
30 30 31 1
|
| 125 |
+
31 31 32 am
|
| 126 |
+
32 32 33 2
|
| 127 |
+
33 32 34 1
|
| 128 |
+
34 34 35 1
|
| 129 |
+
35 35 36 1
|
| 130 |
+
36 36 37 ar
|
| 131 |
+
37 36 41 ar
|
| 132 |
+
38 37 38 ar
|
| 133 |
+
39 38 39 ar
|
| 134 |
+
40 39 40 ar
|
| 135 |
+
41 40 41 ar
|
| 136 |
+
42 5 42 1
|
| 137 |
+
43 5 43 1
|
| 138 |
+
44 5 44 1
|
| 139 |
+
45 6 45 1
|
| 140 |
+
46 6 46 1
|
| 141 |
+
47 6 47 1
|
| 142 |
+
48 7 48 1
|
| 143 |
+
49 7 49 1
|
| 144 |
+
50 7 50 1
|
| 145 |
+
51 8 51 1
|
| 146 |
+
52 9 52 1
|
| 147 |
+
53 13 53 1
|
| 148 |
+
54 13 54 1
|
| 149 |
+
55 14 55 1
|
| 150 |
+
56 14 56 1
|
| 151 |
+
57 17 57 1
|
| 152 |
+
58 18 58 1
|
| 153 |
+
59 21 59 1
|
| 154 |
+
60 22 60 1
|
| 155 |
+
61 23 61 1
|
| 156 |
+
62 23 62 1
|
| 157 |
+
63 23 63 1
|
| 158 |
+
64 25 64 1
|
| 159 |
+
65 26 65 1
|
| 160 |
+
66 27 66 1
|
| 161 |
+
67 27 67 1
|
| 162 |
+
68 28 68 1
|
| 163 |
+
69 28 69 1
|
| 164 |
+
70 29 70 1
|
| 165 |
+
71 29 71 1
|
| 166 |
+
72 30 72 1
|
| 167 |
+
73 30 73 1
|
| 168 |
+
74 31 74 1
|
| 169 |
+
75 35 75 1
|
| 170 |
+
76 35 76 1
|
| 171 |
+
77 37 77 1
|
| 172 |
+
78 38 78 1
|
| 173 |
+
79 39 79 1
|
| 174 |
+
80 40 80 1
|
| 175 |
+
81 41 81 1
|
| 176 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 177 |
+
1 BO9 1
|
| 178 |
+
|
1z6f/1z6f_ligand.sdf
ADDED
|
@@ -0,0 +1,170 @@
|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
|
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|
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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 |
+
1z6f_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
82 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
50.5290 7.9210 32.8920 O 0 0 0 0 0
|
| 6 |
+
49.6190 8.3030 33.6150 C 0 0 0 0 0
|
| 7 |
+
49.8660 9.4050 34.5530 O 0 0 0 0 0
|
| 8 |
+
50.6820 10.5630 34.2990 C 0 0 0 0 0
|
| 9 |
+
50.2610 11.2330 32.9940 C 0 0 0 0 0
|
| 10 |
+
50.4650 11.5430 35.4470 C 0 0 0 0 0
|
| 11 |
+
52.1610 10.1880 34.2260 C 0 0 0 0 0
|
| 12 |
+
48.4240 7.7060 33.5630 N 0 0 0 0 0
|
| 13 |
+
47.2680 8.0830 34.3770 C 0 0 0 0 0
|
| 14 |
+
47.5380 7.9650 35.8840 C 0 0 0 0 0
|
| 15 |
+
47.8050 6.8440 36.3800 O 0 0 0 0 0
|
| 16 |
+
47.4910 9.0090 36.5760 O 0 0 0 0 0
|
| 17 |
+
46.1140 7.1580 33.9580 C 0 0 0 0 0
|
| 18 |
+
46.1090 6.8440 32.4610 C 0 0 0 0 0
|
| 19 |
+
44.7340 6.7940 31.8190 C 0 0 0 0 0
|
| 20 |
+
44.3620 5.7700 31.2560 O 0 0 0 0 0
|
| 21 |
+
43.9820 7.8970 31.8700 N 0 0 0 0 0
|
| 22 |
+
42.6660 7.9680 31.2440 C 0 0 0 0 0
|
| 23 |
+
42.8980 8.4860 29.8470 C 0 0 0 0 0
|
| 24 |
+
43.5670 9.4990 29.6700 O 0 0 0 0 0
|
| 25 |
+
42.4130 7.7700 28.8280 N 0 0 0 0 0
|
| 26 |
+
42.6230 8.2050 27.4490 C 0 0 0 0 0
|
| 27 |
+
41.2890 8.6660 26.8640 C 0 0 0 0 0
|
| 28 |
+
43.2480 6.9960 26.5980 B 0 0 0 0 0
|
| 29 |
+
44.6600 6.6510 27.1080 O 0 0 0 0 0
|
| 30 |
+
42.3690 5.7460 26.6750 O 0 0 0 0 0
|
| 31 |
+
41.9120 8.9960 32.0810 C 0 0 0 0 0
|
| 32 |
+
40.4110 8.7790 32.1820 C 0 0 0 0 0
|
| 33 |
+
39.8550 9.7290 33.2470 C 0 0 0 0 0
|
| 34 |
+
39.3700 8.9940 34.4990 C 0 0 0 0 0
|
| 35 |
+
40.2180 9.3850 35.6190 N 0 0 0 0 0
|
| 36 |
+
39.9930 10.2740 36.5960 C 0 0 0 0 0
|
| 37 |
+
40.8190 10.4730 37.4770 O 0 0 0 0 0
|
| 38 |
+
38.7540 11.0480 36.6480 O 0 0 0 0 0
|
| 39 |
+
38.5810 12.2080 35.8280 C 0 0 0 0 0
|
| 40 |
+
37.8760 13.3220 36.5690 C 0 0 0 0 0
|
| 41 |
+
38.1680 14.6500 36.2550 C 0 0 0 0 0
|
| 42 |
+
37.5290 15.6920 36.9280 C 0 0 0 0 0
|
| 43 |
+
36.5870 15.4050 37.9170 C 0 0 0 0 0
|
| 44 |
+
36.2900 14.0780 38.2330 C 0 0 0 0 0
|
| 45 |
+
36.9340 13.0370 37.5600 C 0 0 0 0 0
|
| 46 |
+
50.8570 12.1325 32.8401 H 0 0 0 0 0
|
| 47 |
+
50.4208 10.5435 32.1650 H 0 0 0 0 0
|
| 48 |
+
49.2055 11.4998 33.0481 H 0 0 0 0 0
|
| 49 |
+
50.7699 11.0765 36.3838 H 0 0 0 0 0
|
| 50 |
+
51.0608 12.4395 35.2753 H 0 0 0 0 0
|
| 51 |
+
49.4098 11.8110 35.4997 H 0 0 0 0 0
|
| 52 |
+
52.7543 11.0864 34.0560 H 0 0 0 0 0
|
| 53 |
+
52.4635 9.7235 35.1645 H 0 0 0 0 0
|
| 54 |
+
52.3168 9.4875 33.4056 H 0 0 0 0 0
|
| 55 |
+
48.3098 6.9319 32.9087 H 0 0 0 0 0
|
| 56 |
+
47.0269 9.1322 34.2061 H 0 0 0 0 0
|
| 57 |
+
47.7913 6.1780 35.6887 H 0 0 0 0 0
|
| 58 |
+
45.1795 7.6678 34.1924 H 0 0 0 0 0
|
| 59 |
+
46.2338 6.2161 34.4933 H 0 0 0 0 0
|
| 60 |
+
46.5454 5.8517 32.3467 H 0 0 0 0 0
|
| 61 |
+
46.6562 7.6484 31.9694 H 0 0 0 0 0
|
| 62 |
+
44.3393 8.7157 32.3623 H 0 0 0 0 0
|
| 63 |
+
42.1201 7.0259 31.1940 H 0 0 0 0 0
|
| 64 |
+
41.8921 6.9131 29.0144 H 0 0 0 0 0
|
| 65 |
+
43.3225 9.0402 27.4148 H 0 0 0 0 0
|
| 66 |
+
40.5793 7.8390 26.8851 H 0 0 0 0 0
|
| 67 |
+
40.9009 9.4946 27.4563 H 0 0 0 0 0
|
| 68 |
+
41.4384 8.9921 25.8347 H 0 0 0 0 0
|
| 69 |
+
45.0185 5.9273 26.5890 H 0 0 0 0 0
|
| 70 |
+
42.7684 5.0429 26.1576 H 0 0 0 0 0
|
| 71 |
+
42.0552 9.9602 31.5933 H 0 0 0 0 0
|
| 72 |
+
42.3063 8.9221 33.0945 H 0 0 0 0 0
|
| 73 |
+
40.2016 7.7456 32.4584 H 0 0 0 0 0
|
| 74 |
+
39.9397 8.9807 31.2201 H 0 0 0 0 0
|
| 75 |
+
39.0024 10.2534 32.8154 H 0 0 0 0 0
|
| 76 |
+
40.6572 10.4041 33.5449 H 0 0 0 0 0
|
| 77 |
+
39.4282 7.9165 34.3452 H 0 0 0 0 0
|
| 78 |
+
38.3326 9.2559 34.7071 H 0 0 0 0 0
|
| 79 |
+
41.1192 8.9096 35.6658 H 0 0 0 0 0
|
| 80 |
+
37.9719 11.9307 34.9676 H 0 0 0 0 0
|
| 81 |
+
39.5664 12.5659 35.5297 H 0 0 0 0 0
|
| 82 |
+
38.8999 14.8747 35.4791 H 0 0 0 0 0
|
| 83 |
+
37.7649 16.7273 36.6820 H 0 0 0 0 0
|
| 84 |
+
36.0835 16.2165 38.4424 H 0 0 0 0 0
|
| 85 |
+
35.5547 13.8539 39.0058 H 0 0 0 0 0
|
| 86 |
+
36.7012 12.0015 37.8084 H 0 0 0 0 0
|
| 87 |
+
1 2 2 0 0 0
|
| 88 |
+
2 3 1 0 0 0
|
| 89 |
+
2 8 1 0 0 0
|
| 90 |
+
3 4 1 0 0 0
|
| 91 |
+
4 5 1 0 0 0
|
| 92 |
+
4 6 1 0 0 0
|
| 93 |
+
4 7 1 0 0 0
|
| 94 |
+
8 9 1 0 0 0
|
| 95 |
+
9 10 1 0 0 0
|
| 96 |
+
9 13 1 0 0 0
|
| 97 |
+
10 11 1 0 0 0
|
| 98 |
+
10 12 2 0 0 0
|
| 99 |
+
13 14 1 0 0 0
|
| 100 |
+
14 15 1 0 0 0
|
| 101 |
+
15 16 2 0 0 0
|
| 102 |
+
15 17 1 0 0 0
|
| 103 |
+
17 18 1 0 0 0
|
| 104 |
+
18 19 1 0 0 0
|
| 105 |
+
18 27 1 0 0 0
|
| 106 |
+
19 20 2 0 0 0
|
| 107 |
+
19 21 1 0 0 0
|
| 108 |
+
21 22 1 0 0 0
|
| 109 |
+
22 23 1 0 0 0
|
| 110 |
+
22 24 1 0 0 0
|
| 111 |
+
24 25 1 0 0 0
|
| 112 |
+
24 26 1 0 0 0
|
| 113 |
+
27 28 1 0 0 0
|
| 114 |
+
28 29 1 0 0 0
|
| 115 |
+
29 30 1 0 0 0
|
| 116 |
+
30 31 1 0 0 0
|
| 117 |
+
31 32 1 0 0 0
|
| 118 |
+
32 33 2 0 0 0
|
| 119 |
+
32 34 1 0 0 0
|
| 120 |
+
34 35 1 0 0 0
|
| 121 |
+
35 36 1 0 0 0
|
| 122 |
+
36 37 4 0 0 0
|
| 123 |
+
36 41 4 0 0 0
|
| 124 |
+
37 38 4 0 0 0
|
| 125 |
+
38 39 4 0 0 0
|
| 126 |
+
39 40 4 0 0 0
|
| 127 |
+
40 41 4 0 0 0
|
| 128 |
+
5 42 1 0 0 0
|
| 129 |
+
5 43 1 0 0 0
|
| 130 |
+
5 44 1 0 0 0
|
| 131 |
+
6 45 1 0 0 0
|
| 132 |
+
6 46 1 0 0 0
|
| 133 |
+
6 47 1 0 0 0
|
| 134 |
+
7 48 1 0 0 0
|
| 135 |
+
7 49 1 0 0 0
|
| 136 |
+
7 50 1 0 0 0
|
| 137 |
+
8 51 1 0 0 0
|
| 138 |
+
9 52 1 0 0 0
|
| 139 |
+
11 53 1 0 0 0
|
| 140 |
+
13 54 1 0 0 0
|
| 141 |
+
13 55 1 0 0 0
|
| 142 |
+
14 56 1 0 0 0
|
| 143 |
+
14 57 1 0 0 0
|
| 144 |
+
17 58 1 0 0 0
|
| 145 |
+
18 59 1 0 0 0
|
| 146 |
+
21 60 1 0 0 0
|
| 147 |
+
22 61 1 0 0 0
|
| 148 |
+
23 62 1 0 0 0
|
| 149 |
+
23 63 1 0 0 0
|
| 150 |
+
23 64 1 0 0 0
|
| 151 |
+
25 65 1 0 0 0
|
| 152 |
+
26 66 1 0 0 0
|
| 153 |
+
27 67 1 0 0 0
|
| 154 |
+
27 68 1 0 0 0
|
| 155 |
+
28 69 1 0 0 0
|
| 156 |
+
28 70 1 0 0 0
|
| 157 |
+
29 71 1 0 0 0
|
| 158 |
+
29 72 1 0 0 0
|
| 159 |
+
30 73 1 0 0 0
|
| 160 |
+
30 74 1 0 0 0
|
| 161 |
+
31 75 1 0 0 0
|
| 162 |
+
35 76 1 0 0 0
|
| 163 |
+
35 77 1 0 0 0
|
| 164 |
+
37 78 1 0 0 0
|
| 165 |
+
38 79 1 0 0 0
|
| 166 |
+
39 80 1 0 0 0
|
| 167 |
+
40 81 1 0 0 0
|
| 168 |
+
41 82 1 0 0 0
|
| 169 |
+
M END
|
| 170 |
+
$$$$
|
1z6f/1z6f_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1z6f/1z6f_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2euf/2euf_ligand.mol2
ADDED
|
@@ -0,0 +1,146 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2euf_ligand
|
| 7 |
+
63 67 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O01 32.4090 28.5440 60.1410 O.2 1 LQQ -0.4005
|
| 14 |
+
2 C02 33.0080 27.5190 59.9010 C.2 1 LQQ 0.1114
|
| 15 |
+
3 C01 34.3120 27.5070 59.1620 C.3 1 LQQ 0.0042
|
| 16 |
+
4 C03 32.4150 26.2120 60.3390 C.2 1 LQQ 0.0921
|
| 17 |
+
5 C04 32.6480 25.6900 61.6150 C.2 1 LQQ -0.0014
|
| 18 |
+
6 C05 33.4290 26.4260 62.6690 C.3 1 LQQ -0.0182
|
| 19 |
+
7 C06 31.9290 24.4600 62.0050 C.ar 1 LQQ 0.0674
|
| 20 |
+
8 C07 32.1990 23.7830 63.2720 C.ar 1 LQQ 0.0222
|
| 21 |
+
9 N01 31.5880 22.6260 63.5420 N.ar 1 LQQ -0.2581
|
| 22 |
+
10 C08 30.8720 21.9680 62.6070 C.ar 1 LQQ 0.2007
|
| 23 |
+
11 N02 30.7030 22.5010 61.3540 N.ar 1 LQQ -0.2281
|
| 24 |
+
12 C09 31.2660 23.6800 60.9670 C.ar 1 LQQ 0.1694
|
| 25 |
+
13 N03 31.0700 24.2300 59.7410 N.am 1 LQQ -0.1934
|
| 26 |
+
14 C10 30.2950 23.4750 58.7390 C.3 1 LQQ 0.0762
|
| 27 |
+
15 C11 29.2130 24.2680 58.0150 C.3 1 LQQ -0.0220
|
| 28 |
+
16 C12 29.2870 23.8720 56.5360 C.3 1 LQQ -0.0502
|
| 29 |
+
17 C13 30.5060 22.9550 56.3320 C.3 1 LQQ -0.0502
|
| 30 |
+
18 C14 31.2520 22.9450 57.6650 C.3 1 LQQ -0.0220
|
| 31 |
+
19 C15 31.6630 25.4930 59.4060 C.2 1 LQQ 0.2186
|
| 32 |
+
20 O02 31.5220 26.0010 58.2620 O.2 1 LQQ -0.4049
|
| 33 |
+
21 N04 30.3500 20.7760 63.0170 N.pl3 1 LQQ -0.2329
|
| 34 |
+
22 C16 29.6660 19.8610 62.2880 C.ar 1 LQQ 0.1282
|
| 35 |
+
23 N05 29.5140 18.6170 62.8010 N.ar 1 LQQ -0.2923
|
| 36 |
+
24 C17 28.8440 17.6710 62.1330 C.ar 1 LQQ 0.0159
|
| 37 |
+
25 C18 28.2800 17.9460 60.8870 C.ar 1 LQQ 0.0573
|
| 38 |
+
26 C19 28.4240 19.2200 60.3470 C.ar 1 LQQ -0.0325
|
| 39 |
+
27 C20 29.1170 20.1840 61.0520 C.ar 1 LQQ -0.0195
|
| 40 |
+
28 N06 27.5710 16.9530 60.1740 N.pl3 1 LQQ -0.2984
|
| 41 |
+
29 C21 28.4660 15.8000 59.9060 C.3 1 LQQ 0.0663
|
| 42 |
+
30 C22 27.7120 14.6830 59.1890 C.3 1 LQQ -0.0136
|
| 43 |
+
31 N07 27.0440 15.1960 58.0030 N.4 1 LQQ 0.2298
|
| 44 |
+
32 C23 26.3410 16.4760 58.0250 C.3 1 LQQ -0.0136
|
| 45 |
+
33 C24 26.9860 17.5260 58.9330 C.3 1 LQQ 0.0663
|
| 46 |
+
34 H1 34.6670 26.4707 59.0616 H 1 LQQ 0.0439
|
| 47 |
+
35 H2 35.0548 28.0966 59.7193 H 1 LQQ 0.0439
|
| 48 |
+
36 H3 34.1712 27.9448 58.1627 H 1 LQQ 0.0439
|
| 49 |
+
37 H4 33.9023 27.3128 62.2223 H 1 LQQ 0.0459
|
| 50 |
+
38 H5 34.2054 25.7637 63.0795 H 1 LQQ 0.0459
|
| 51 |
+
39 H6 32.7505 26.7398 63.4759 H 1 LQQ 0.0459
|
| 52 |
+
40 H7 32.8894 24.2162 63.9867 H 1 LQQ 0.0932
|
| 53 |
+
41 H8 29.8150 22.6292 59.2529 H 1 LQQ 0.0655
|
| 54 |
+
42 H9 29.3952 25.3469 58.1275 H 1 LQQ 0.0295
|
| 55 |
+
43 H10 28.2230 24.0187 58.4245 H 1 LQQ 0.0295
|
| 56 |
+
44 H11 29.3945 24.7742 55.9160 H 1 LQQ 0.0266
|
| 57 |
+
45 H12 28.3694 23.3373 56.2494 H 1 LQQ 0.0266
|
| 58 |
+
46 H13 31.1528 23.3503 55.5349 H 1 LQQ 0.0266
|
| 59 |
+
47 H14 30.1797 21.9380 56.0689 H 1 LQQ 0.0266
|
| 60 |
+
48 H15 31.5622 21.9192 57.9129 H 1 LQQ 0.0295
|
| 61 |
+
49 H16 32.1397 23.5915 57.6023 H 1 LQQ 0.0295
|
| 62 |
+
50 H17 30.4946 20.5411 64.0094 H 1 LQQ 0.2211
|
| 63 |
+
51 H18 28.7384 16.6819 62.5638 H 1 LQQ 0.0681
|
| 64 |
+
52 H19 27.9951 19.4543 59.3794 H 1 LQQ 0.0612
|
| 65 |
+
53 H20 29.2319 21.1825 60.6460 H 1 LQQ 0.0605
|
| 66 |
+
54 H21 28.8559 15.4168 60.8605 H 1 LQQ 0.0565
|
| 67 |
+
55 H22 29.3033 16.1326 59.2749 H 1 LQQ 0.0565
|
| 68 |
+
56 H23 26.9613 14.2576 59.8713 H 1 LQQ 0.0833
|
| 69 |
+
57 H24 28.4239 13.8988 58.8922 H 1 LQQ 0.0833
|
| 70 |
+
58 H25 26.3645 14.5014 57.7348 H 1 LQQ 0.2015
|
| 71 |
+
59 H26 27.7496 15.2699 57.2870 H 1 LQQ 0.2015
|
| 72 |
+
60 H27 25.3134 16.3001 58.3757 H 1 LQQ 0.0833
|
| 73 |
+
61 H28 26.3156 16.8742 56.9999 H 1 LQQ 0.0833
|
| 74 |
+
62 H29 27.7860 18.0296 58.3704 H 1 LQQ 0.0565
|
| 75 |
+
63 H30 26.2183 18.2611 59.2163 H 1 LQQ 0.0565
|
| 76 |
+
@<TRIPOS>BOND
|
| 77 |
+
1 1 2 2
|
| 78 |
+
2 2 3 1
|
| 79 |
+
3 2 4 1
|
| 80 |
+
4 4 5 2
|
| 81 |
+
5 4 19 1
|
| 82 |
+
6 5 6 1
|
| 83 |
+
7 5 7 1
|
| 84 |
+
8 7 8 ar
|
| 85 |
+
9 7 12 ar
|
| 86 |
+
10 8 9 ar
|
| 87 |
+
11 9 10 ar
|
| 88 |
+
12 10 11 ar
|
| 89 |
+
13 10 21 1
|
| 90 |
+
14 11 12 ar
|
| 91 |
+
15 12 13 1
|
| 92 |
+
16 13 14 1
|
| 93 |
+
17 13 19 am
|
| 94 |
+
18 14 15 1
|
| 95 |
+
19 14 18 1
|
| 96 |
+
20 15 16 1
|
| 97 |
+
21 16 17 1
|
| 98 |
+
22 17 18 1
|
| 99 |
+
23 19 20 2
|
| 100 |
+
24 21 22 1
|
| 101 |
+
25 22 23 ar
|
| 102 |
+
26 22 27 ar
|
| 103 |
+
27 23 24 ar
|
| 104 |
+
28 24 25 ar
|
| 105 |
+
29 25 26 ar
|
| 106 |
+
30 25 28 1
|
| 107 |
+
31 26 27 ar
|
| 108 |
+
32 28 29 1
|
| 109 |
+
33 28 33 1
|
| 110 |
+
34 29 30 1
|
| 111 |
+
35 30 31 1
|
| 112 |
+
36 31 32 1
|
| 113 |
+
37 32 33 1
|
| 114 |
+
38 3 34 1
|
| 115 |
+
39 3 35 1
|
| 116 |
+
40 3 36 1
|
| 117 |
+
41 6 37 1
|
| 118 |
+
42 6 38 1
|
| 119 |
+
43 6 39 1
|
| 120 |
+
44 8 40 1
|
| 121 |
+
45 14 41 1
|
| 122 |
+
46 15 42 1
|
| 123 |
+
47 15 43 1
|
| 124 |
+
48 16 44 1
|
| 125 |
+
49 16 45 1
|
| 126 |
+
50 17 46 1
|
| 127 |
+
51 17 47 1
|
| 128 |
+
52 18 48 1
|
| 129 |
+
53 18 49 1
|
| 130 |
+
54 21 50 1
|
| 131 |
+
55 24 51 1
|
| 132 |
+
56 26 52 1
|
| 133 |
+
57 27 53 1
|
| 134 |
+
58 29 54 1
|
| 135 |
+
59 29 55 1
|
| 136 |
+
60 30 56 1
|
| 137 |
+
61 30 57 1
|
| 138 |
+
62 31 58 1
|
| 139 |
+
63 31 59 1
|
| 140 |
+
64 32 60 1
|
| 141 |
+
65 32 61 1
|
| 142 |
+
66 33 62 1
|
| 143 |
+
67 33 63 1
|
| 144 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 145 |
+
1 LQQ 1
|
| 146 |
+
|
2euf/2euf_ligand.sdf
ADDED
|
@@ -0,0 +1,136 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2euf_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
63 67 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
32.4090 28.5440 60.1410 O 0 0 0 0 0
|
| 6 |
+
33.0080 27.5190 59.9010 C 0 0 0 0 0
|
| 7 |
+
34.3120 27.5070 59.1620 C 0 0 0 0 0
|
| 8 |
+
32.4150 26.2120 60.3390 C 0 0 0 0 0
|
| 9 |
+
32.6480 25.6900 61.6150 C 0 0 0 0 0
|
| 10 |
+
33.4290 26.4260 62.6690 C 0 0 0 0 0
|
| 11 |
+
31.9290 24.4600 62.0050 C 0 0 0 0 0
|
| 12 |
+
32.1990 23.7830 63.2720 C 0 0 0 0 0
|
| 13 |
+
31.5880 22.6260 63.5420 N 0 0 0 0 0
|
| 14 |
+
30.8720 21.9680 62.6070 C 0 0 0 0 0
|
| 15 |
+
30.7030 22.5010 61.3540 N 0 0 0 0 0
|
| 16 |
+
31.2660 23.6800 60.9670 C 0 0 0 0 0
|
| 17 |
+
31.0700 24.2300 59.7410 N 0 0 0 0 0
|
| 18 |
+
30.2950 23.4750 58.7390 C 0 0 0 0 0
|
| 19 |
+
29.2130 24.2680 58.0150 C 0 0 0 0 0
|
| 20 |
+
29.2870 23.8720 56.5360 C 0 0 0 0 0
|
| 21 |
+
30.5060 22.9550 56.3320 C 0 0 0 0 0
|
| 22 |
+
31.2520 22.9450 57.6650 C 0 0 0 0 0
|
| 23 |
+
31.6630 25.4930 59.4060 C 0 0 0 0 0
|
| 24 |
+
31.5220 26.0010 58.2620 O 0 0 0 0 0
|
| 25 |
+
30.3500 20.7760 63.0170 N 0 0 0 0 0
|
| 26 |
+
29.6660 19.8610 62.2880 C 0 0 0 0 0
|
| 27 |
+
29.5140 18.6170 62.8010 N 0 0 0 0 0
|
| 28 |
+
28.8440 17.6710 62.1330 C 0 0 0 0 0
|
| 29 |
+
28.2800 17.9460 60.8870 C 0 0 0 0 0
|
| 30 |
+
28.4240 19.2200 60.3470 C 0 0 0 0 0
|
| 31 |
+
29.1170 20.1840 61.0520 C 0 0 0 0 0
|
| 32 |
+
27.5710 16.9530 60.1740 N 0 0 0 0 0
|
| 33 |
+
28.4660 15.8000 59.9060 C 0 0 0 0 0
|
| 34 |
+
27.7120 14.6830 59.1890 C 0 0 0 0 0
|
| 35 |
+
27.0440 15.1960 58.0030 N 0 3 0 0 0
|
| 36 |
+
26.3410 16.4760 58.0250 C 0 0 0 0 0
|
| 37 |
+
26.9860 17.5260 58.9330 C 0 0 0 0 0
|
| 38 |
+
34.1712 27.9410 58.1721 H 0 0 0 0 0
|
| 39 |
+
35.0471 28.0916 59.7152 H 0 0 0 0 0
|
| 40 |
+
34.6627 26.4797 59.0632 H 0 0 0 0 0
|
| 41 |
+
34.4387 26.6158 62.3049 H 0 0 0 0 0
|
| 42 |
+
32.9367 27.3732 62.8891 H 0 0 0 0 0
|
| 43 |
+
33.4756 25.8204 63.5741 H 0 0 0 0 0
|
| 44 |
+
32.8932 24.2186 63.9907 H 0 0 0 0 0
|
| 45 |
+
29.7925 22.6910 59.3055 H 0 0 0 0 0
|
| 46 |
+
29.3710 25.3395 58.1373 H 0 0 0 0 0
|
| 47 |
+
28.2287 24.0451 58.4267 H 0 0 0 0 0
|
| 48 |
+
29.3870 24.7643 55.9180 H 0 0 0 0 0
|
| 49 |
+
28.3763 23.3476 56.2468 H 0 0 0 0 0
|
| 50 |
+
31.1430 23.3181 55.5255 H 0 0 0 0 0
|
| 51 |
+
30.2001 21.9496 56.0429 H 0 0 0 0 0
|
| 52 |
+
31.5754 21.9336 57.9110 H 0 0 0 0 0
|
| 53 |
+
32.1414 23.5725 57.6065 H 0 0 0 0 0
|
| 54 |
+
30.4931 20.5433 63.9997 H 0 0 0 0 0
|
| 55 |
+
28.7379 16.6764 62.5662 H 0 0 0 0 0
|
| 56 |
+
27.9927 19.4556 59.3741 H 0 0 0 0 0
|
| 57 |
+
29.2325 21.1880 60.6438 H 0 0 0 0 0
|
| 58 |
+
28.8404 15.4178 60.8556 H 0 0 0 0 0
|
| 59 |
+
29.2874 16.1329 59.2715 H 0 0 0 0 0
|
| 60 |
+
26.9634 14.2710 59.8658 H 0 0 0 0 0
|
| 61 |
+
28.4227 13.9130 58.8890 H 0 0 0 0 0
|
| 62 |
+
26.3076 14.5141 57.8212 H 0 0 0 0 0
|
| 63 |
+
27.8030 15.3437 57.3378 H 0 0 0 0 0
|
| 64 |
+
25.3389 16.2876 58.4102 H 0 0 0 0 0
|
| 65 |
+
26.3591 16.8720 57.0096 H 0 0 0 0 0
|
| 66 |
+
27.7961 17.9925 58.3725 H 0 0 0 0 0
|
| 67 |
+
26.2063 18.2273 59.2303 H 0 0 0 0 0
|
| 68 |
+
1 2 2 0 0 0
|
| 69 |
+
2 3 1 0 0 0
|
| 70 |
+
2 4 1 0 0 0
|
| 71 |
+
4 5 2 0 0 0
|
| 72 |
+
4 19 1 0 0 0
|
| 73 |
+
5 6 1 0 0 0
|
| 74 |
+
5 7 1 0 0 0
|
| 75 |
+
7 8 4 0 0 0
|
| 76 |
+
7 12 4 0 0 0
|
| 77 |
+
8 9 4 0 0 0
|
| 78 |
+
9 10 4 0 0 0
|
| 79 |
+
10 11 4 0 0 0
|
| 80 |
+
10 21 1 0 0 0
|
| 81 |
+
11 12 4 0 0 0
|
| 82 |
+
12 13 1 0 0 0
|
| 83 |
+
13 14 1 0 0 0
|
| 84 |
+
13 19 1 0 0 0
|
| 85 |
+
14 15 1 0 0 0
|
| 86 |
+
14 18 1 0 0 0
|
| 87 |
+
15 16 1 0 0 0
|
| 88 |
+
16 17 1 0 0 0
|
| 89 |
+
17 18 1 0 0 0
|
| 90 |
+
19 20 2 0 0 0
|
| 91 |
+
21 22 1 0 0 0
|
| 92 |
+
22 23 4 0 0 0
|
| 93 |
+
22 27 4 0 0 0
|
| 94 |
+
23 24 4 0 0 0
|
| 95 |
+
24 25 4 0 0 0
|
| 96 |
+
25 26 4 0 0 0
|
| 97 |
+
25 28 1 0 0 0
|
| 98 |
+
26 27 4 0 0 0
|
| 99 |
+
28 29 1 0 0 0
|
| 100 |
+
28 33 1 0 0 0
|
| 101 |
+
29 30 1 0 0 0
|
| 102 |
+
30 31 1 0 0 0
|
| 103 |
+
31 32 1 0 0 0
|
| 104 |
+
32 33 1 0 0 0
|
| 105 |
+
3 34 1 0 0 0
|
| 106 |
+
3 35 1 0 0 0
|
| 107 |
+
3 36 1 0 0 0
|
| 108 |
+
6 37 1 0 0 0
|
| 109 |
+
6 38 1 0 0 0
|
| 110 |
+
6 39 1 0 0 0
|
| 111 |
+
8 40 1 0 0 0
|
| 112 |
+
14 41 1 0 0 0
|
| 113 |
+
15 42 1 0 0 0
|
| 114 |
+
15 43 1 0 0 0
|
| 115 |
+
16 44 1 0 0 0
|
| 116 |
+
16 45 1 0 0 0
|
| 117 |
+
17 46 1 0 0 0
|
| 118 |
+
17 47 1 0 0 0
|
| 119 |
+
18 48 1 0 0 0
|
| 120 |
+
18 49 1 0 0 0
|
| 121 |
+
21 50 1 0 0 0
|
| 122 |
+
24 51 1 0 0 0
|
| 123 |
+
26 52 1 0 0 0
|
| 124 |
+
27 53 1 0 0 0
|
| 125 |
+
29 54 1 0 0 0
|
| 126 |
+
29 55 1 0 0 0
|
| 127 |
+
30 56 1 0 0 0
|
| 128 |
+
30 57 1 0 0 0
|
| 129 |
+
31 58 1 0 0 0
|
| 130 |
+
31 59 1 0 0 0
|
| 131 |
+
32 60 1 0 0 0
|
| 132 |
+
32 61 1 0 0 0
|
| 133 |
+
33 62 1 0 0 0
|
| 134 |
+
33 63 1 0 0 0
|
| 135 |
+
M END
|
| 136 |
+
$$$$
|
2euf/2euf_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2euf/2euf_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ggu/2ggu_ligand.mol2
ADDED
|
@@ -0,0 +1,150 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ggu_ligand
|
| 7 |
+
66 68 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1A 23.4760 -7.2680 4.5870 C.3 1 MLR 0.1854
|
| 14 |
+
2 C2A 23.1650 -8.6380 3.9260 C.3 1 MLR 0.1339
|
| 15 |
+
3 C3A 23.7880 -9.7760 4.7400 C.3 1 MLR 0.1144
|
| 16 |
+
4 C4A 25.3390 -9.5310 4.7250 C.3 1 MLR 0.1184
|
| 17 |
+
5 C5A 25.6400 -8.1210 5.4410 C.3 1 MLR 0.1134
|
| 18 |
+
6 C6A 27.1320 -7.7310 5.4880 C.3 1 MLR 0.0730
|
| 19 |
+
7 O1X 22.8650 -6.0030 3.7810 O.3 1 MLR -0.3649
|
| 20 |
+
8 O2A 21.7310 -8.7390 3.8510 O.3 1 MLR -0.3841
|
| 21 |
+
9 O3A 23.4690 -11.0270 4.0920 O.3 1 MLR -0.3864
|
| 22 |
+
10 O4A 25.9640 -10.5560 5.4690 O.3 1 MLR -0.3401
|
| 23 |
+
11 O5A 24.9400 -7.0770 4.7150 O.3 1 MLR -0.3407
|
| 24 |
+
12 O6A 27.8630 -7.5290 4.1990 O.3 1 MLR -0.3924
|
| 25 |
+
13 C1B 27.1170 -11.2950 4.7190 C.3 1 MLR 0.1884
|
| 26 |
+
14 C2B 26.9470 -12.8310 4.9250 C.3 1 MLR 0.1341
|
| 27 |
+
15 C3B 27.0300 -13.1650 6.4550 C.3 1 MLR 0.1144
|
| 28 |
+
16 C4B 28.4080 -12.7270 6.9900 C.3 1 MLR 0.1184
|
| 29 |
+
17 C5B 28.5840 -11.1570 6.7800 C.3 1 MLR 0.1134
|
| 30 |
+
18 C6B 29.9680 -10.6760 7.2900 C.3 1 MLR 0.0730
|
| 31 |
+
19 O2B 25.6810 -13.2150 4.3830 O.3 1 MLR -0.3841
|
| 32 |
+
20 O3B 26.8740 -14.5970 6.6360 O.3 1 MLR -0.3864
|
| 33 |
+
21 O4B 28.4960 -13.0450 8.4210 O.3 1 MLR -0.3401
|
| 34 |
+
22 O5B 28.4630 -10.8620 5.3160 O.3 1 MLR -0.3405
|
| 35 |
+
23 O6B 30.2060 -9.2720 7.1300 O.3 1 MLR -0.3924
|
| 36 |
+
24 C1C 29.0870 -14.2090 8.9550 C.3 1 MLR 0.1884
|
| 37 |
+
25 C2C 28.1550 -14.7710 10.1100 C.3 1 MLR 0.1341
|
| 38 |
+
26 C3C 28.0600 -13.6920 11.2700 C.3 1 MLR 0.1141
|
| 39 |
+
27 C4C 29.5020 -13.4630 11.8140 C.3 1 MLR 0.1119
|
| 40 |
+
28 C5C 30.4230 -12.9240 10.6630 C.3 1 MLR 0.1130
|
| 41 |
+
29 C6C 31.8530 -12.7060 11.1400 C.3 1 MLR 0.0730
|
| 42 |
+
30 O2C 26.8770 -15.0360 9.5640 O.3 1 MLR -0.3841
|
| 43 |
+
31 O3C 27.2350 -14.1960 12.3110 O.3 1 MLR -0.3864
|
| 44 |
+
32 O4C 29.4730 -12.4970 12.8690 O.3 1 MLR -0.3865
|
| 45 |
+
33 O5C 30.4420 -13.9080 9.5290 O.3 1 MLR -0.3405
|
| 46 |
+
34 O6C 32.6270 -12.2230 10.0540 O.3 1 MLR -0.3924
|
| 47 |
+
35 H1 23.0327 -7.2759 5.5937 H 1 MLR 0.0935
|
| 48 |
+
36 H2 23.5851 -8.6638 2.9097 H 1 MLR 0.0671
|
| 49 |
+
37 H3 23.4071 -9.7762 5.7719 H 1 MLR 0.0648
|
| 50 |
+
38 H4 25.7158 -9.5241 3.6916 H 1 MLR 0.0651
|
| 51 |
+
39 H5 25.2614 -8.1715 6.4726 H 1 MLR 0.0647
|
| 52 |
+
40 H6 27.6574 -8.5265 6.0367 H 1 MLR 0.0584
|
| 53 |
+
41 H7 27.2027 -6.7888 6.0512 H 1 MLR 0.0584
|
| 54 |
+
42 H8 23.0486 -5.2042 4.2614 H 1 MLR 0.2126
|
| 55 |
+
43 H9 21.3900 -8.0152 3.3387 H 1 MLR 0.2101
|
| 56 |
+
44 H10 23.8995 -11.7388 4.5508 H 1 MLR 0.2100
|
| 57 |
+
45 H11 28.7653 -7.2944 4.3813 H 1 MLR 0.2095
|
| 58 |
+
46 H12 27.0852 -11.0520 3.6467 H 1 MLR 0.0938
|
| 59 |
+
47 H13 27.7483 -13.3671 4.3954 H 1 MLR 0.0671
|
| 60 |
+
48 H14 26.2343 -12.6330 6.9971 H 1 MLR 0.0648
|
| 61 |
+
49 H15 29.2007 -13.2610 6.4456 H 1 MLR 0.0651
|
| 62 |
+
50 H16 27.7936 -10.6259 7.3306 H 1 MLR 0.0647
|
| 63 |
+
51 H17 30.7465 -11.2215 6.7365 H 1 MLR 0.0584
|
| 64 |
+
52 H18 30.0422 -10.9170 8.3607 H 1 MLR 0.0584
|
| 65 |
+
53 H19 24.9890 -12.7466 4.8350 H 1 MLR 0.2101
|
| 66 |
+
54 H20 26.9369 -14.8069 7.5603 H 1 MLR 0.2100
|
| 67 |
+
55 H21 31.0691 -9.0582 7.4642 H 1 MLR 0.2095
|
| 68 |
+
56 H22 29.1885 -14.9626 8.1602 H 1 MLR 0.0938
|
| 69 |
+
57 H23 28.5811 -15.7017 10.5128 H 1 MLR 0.0671
|
| 70 |
+
58 H24 27.6435 -12.7501 10.8836 H 1 MLR 0.0648
|
| 71 |
+
59 H25 29.9044 -14.4134 12.1946 H 1 MLR 0.0647
|
| 72 |
+
60 H26 30.0168 -11.9660 10.3063 H 1 MLR 0.0647
|
| 73 |
+
61 H27 32.2724 -13.6575 11.4989 H 1 MLR 0.0584
|
| 74 |
+
62 H28 31.8623 -11.9697 11.9572 H 1 MLR 0.0584
|
| 75 |
+
63 H29 26.3053 -15.3684 10.2460 H 1 MLR 0.2101
|
| 76 |
+
64 H30 26.3562 -14.3351 11.9779 H 1 MLR 0.2100
|
| 77 |
+
65 H31 30.3543 -12.3614 13.1970 H 1 MLR 0.2100
|
| 78 |
+
66 H32 32.6152 -12.8606 9.3499 H 1 MLR 0.2095
|
| 79 |
+
@<TRIPOS>BOND
|
| 80 |
+
1 1 2 1
|
| 81 |
+
2 1 7 1
|
| 82 |
+
3 1 11 1
|
| 83 |
+
4 2 3 1
|
| 84 |
+
5 2 8 1
|
| 85 |
+
6 3 4 1
|
| 86 |
+
7 3 9 1
|
| 87 |
+
8 4 5 1
|
| 88 |
+
9 4 10 1
|
| 89 |
+
10 5 6 1
|
| 90 |
+
11 5 11 1
|
| 91 |
+
12 6 12 1
|
| 92 |
+
13 10 13 1
|
| 93 |
+
14 13 14 1
|
| 94 |
+
15 13 22 1
|
| 95 |
+
16 14 15 1
|
| 96 |
+
17 14 19 1
|
| 97 |
+
18 15 16 1
|
| 98 |
+
19 15 20 1
|
| 99 |
+
20 16 17 1
|
| 100 |
+
21 16 21 1
|
| 101 |
+
22 17 18 1
|
| 102 |
+
23 17 22 1
|
| 103 |
+
24 18 23 1
|
| 104 |
+
25 21 24 1
|
| 105 |
+
26 24 25 1
|
| 106 |
+
27 24 33 1
|
| 107 |
+
28 25 26 1
|
| 108 |
+
29 25 30 1
|
| 109 |
+
30 26 27 1
|
| 110 |
+
31 26 31 1
|
| 111 |
+
32 27 28 1
|
| 112 |
+
33 27 32 1
|
| 113 |
+
34 28 29 1
|
| 114 |
+
35 28 33 1
|
| 115 |
+
36 29 34 1
|
| 116 |
+
37 1 35 1
|
| 117 |
+
38 2 36 1
|
| 118 |
+
39 3 37 1
|
| 119 |
+
40 4 38 1
|
| 120 |
+
41 5 39 1
|
| 121 |
+
42 6 40 1
|
| 122 |
+
43 6 41 1
|
| 123 |
+
44 7 42 1
|
| 124 |
+
45 8 43 1
|
| 125 |
+
46 9 44 1
|
| 126 |
+
47 12 45 1
|
| 127 |
+
48 13 46 1
|
| 128 |
+
49 14 47 1
|
| 129 |
+
50 15 48 1
|
| 130 |
+
51 16 49 1
|
| 131 |
+
52 17 50 1
|
| 132 |
+
53 18 51 1
|
| 133 |
+
54 18 52 1
|
| 134 |
+
55 19 53 1
|
| 135 |
+
56 20 54 1
|
| 136 |
+
57 23 55 1
|
| 137 |
+
58 24 56 1
|
| 138 |
+
59 25 57 1
|
| 139 |
+
60 26 58 1
|
| 140 |
+
61 27 59 1
|
| 141 |
+
62 28 60 1
|
| 142 |
+
63 29 61 1
|
| 143 |
+
64 29 62 1
|
| 144 |
+
65 30 63 1
|
| 145 |
+
66 31 64 1
|
| 146 |
+
67 32 65 1
|
| 147 |
+
68 34 66 1
|
| 148 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 149 |
+
1 MLR 1
|
| 150 |
+
|
2ggu/2ggu_ligand.sdf
ADDED
|
@@ -0,0 +1,140 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2ggu_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
66 68 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
23.4760 -7.2680 4.5870 C 0 0 0 0 0
|
| 6 |
+
23.1650 -8.6380 3.9260 C 0 0 0 0 0
|
| 7 |
+
23.7880 -9.7760 4.7400 C 0 0 0 0 0
|
| 8 |
+
25.3390 -9.5310 4.7250 C 0 0 0 0 0
|
| 9 |
+
25.6400 -8.1210 5.4410 C 0 0 0 0 0
|
| 10 |
+
27.1320 -7.7310 5.4880 C 0 0 0 0 0
|
| 11 |
+
22.8650 -6.0030 3.7810 O 0 0 0 0 0
|
| 12 |
+
21.7310 -8.7390 3.8510 O 0 0 0 0 0
|
| 13 |
+
23.4690 -11.0270 4.0920 O 0 0 0 0 0
|
| 14 |
+
25.9640 -10.5560 5.4690 O 0 0 0 0 0
|
| 15 |
+
24.9400 -7.0770 4.7150 O 0 0 0 0 0
|
| 16 |
+
27.8630 -7.5290 4.1990 O 0 0 0 0 0
|
| 17 |
+
27.1170 -11.2950 4.7190 C 0 0 0 0 0
|
| 18 |
+
26.9470 -12.8310 4.9250 C 0 0 0 0 0
|
| 19 |
+
27.0300 -13.1650 6.4550 C 0 0 0 0 0
|
| 20 |
+
28.4080 -12.7270 6.9900 C 0 0 0 0 0
|
| 21 |
+
28.5840 -11.1570 6.7800 C 0 0 0 0 0
|
| 22 |
+
29.9680 -10.6760 7.2900 C 0 0 0 0 0
|
| 23 |
+
25.6810 -13.2150 4.3830 O 0 0 0 0 0
|
| 24 |
+
26.8740 -14.5970 6.6360 O 0 0 0 0 0
|
| 25 |
+
28.4960 -13.0450 8.4210 O 0 0 0 0 0
|
| 26 |
+
28.4630 -10.8620 5.3160 O 0 0 0 0 0
|
| 27 |
+
30.2060 -9.2720 7.1300 O 0 0 0 0 0
|
| 28 |
+
29.0870 -14.2090 8.9550 C 0 0 0 0 0
|
| 29 |
+
28.1550 -14.7710 10.1100 C 0 0 0 0 0
|
| 30 |
+
28.0600 -13.6920 11.2700 C 0 0 0 0 0
|
| 31 |
+
29.5020 -13.4630 11.8140 C 0 0 0 0 0
|
| 32 |
+
30.4230 -12.9240 10.6630 C 0 0 0 0 0
|
| 33 |
+
31.8530 -12.7060 11.1400 C 0 0 0 0 0
|
| 34 |
+
26.8770 -15.0360 9.5640 O 0 0 0 0 0
|
| 35 |
+
27.2350 -14.1960 12.3110 O 0 0 0 0 0
|
| 36 |
+
29.4730 -12.4970 12.8690 O 0 0 0 0 0
|
| 37 |
+
30.4420 -13.9080 9.5290 O 0 0 0 0 0
|
| 38 |
+
32.6270 -12.2230 10.0540 O 0 0 0 0 0
|
| 39 |
+
22.9964 -7.3002 5.5653 H 0 0 0 0 0
|
| 40 |
+
23.5944 -8.7144 2.9271 H 0 0 0 0 0
|
| 41 |
+
23.4155 -9.8102 5.7638 H 0 0 0 0 0
|
| 42 |
+
25.7128 -9.5249 3.7011 H 0 0 0 0 0
|
| 43 |
+
25.3041 -8.2294 6.4723 H 0 0 0 0 0
|
| 44 |
+
27.6300 -8.5741 5.9668 H 0 0 0 0 0
|
| 45 |
+
27.1553 -6.7596 5.9819 H 0 0 0 0 0
|
| 46 |
+
21.9156 -6.1116 3.6895 H 0 0 0 0 0
|
| 47 |
+
21.3865 -8.0076 3.3334 H 0 0 0 0 0
|
| 48 |
+
22.5187 -11.1619 4.1094 H 0 0 0 0 0
|
| 49 |
+
28.7748 -7.2919 4.3833 H 0 0 0 0 0
|
| 50 |
+
27.0857 -11.0513 3.6571 H 0 0 0 0 0
|
| 51 |
+
27.7385 -13.3820 4.4170 H 0 0 0 0 0
|
| 52 |
+
26.2428 -12.6398 6.9959 H 0 0 0 0 0
|
| 53 |
+
29.1951 -13.2541 6.4507 H 0 0 0 0 0
|
| 54 |
+
27.8149 -10.6323 7.3468 H 0 0 0 0 0
|
| 55 |
+
30.7232 -11.1964 6.7010 H 0 0 0 0 0
|
| 56 |
+
30.0042 -10.8856 8.3590 H 0 0 0 0 0
|
| 57 |
+
25.5572 -14.1597 4.5004 H 0 0 0 0 0
|
| 58 |
+
26.9240 -14.8075 7.5713 H 0 0 0 0 0
|
| 59 |
+
31.0783 -9.0559 7.4677 H 0 0 0 0 0
|
| 60 |
+
29.2008 -14.9422 8.1565 H 0 0 0 0 0
|
| 61 |
+
28.5638 -15.6917 10.5263 H 0 0 0 0 0
|
| 62 |
+
27.6346 -12.7588 10.9010 H 0 0 0 0 0
|
| 63 |
+
29.8918 -14.4094 12.1887 H 0 0 0 0 0
|
| 64 |
+
30.0151 -11.9671 10.3373 H 0 0 0 0 0
|
| 65 |
+
32.2696 -13.6460 11.5019 H 0 0 0 0 0
|
| 66 |
+
31.8650 -11.9812 11.9540 H 0 0 0 0 0
|
| 67 |
+
26.3009 -15.3772 10.2519 H 0 0 0 0 0
|
| 68 |
+
27.1757 -13.5452 13.0143 H 0 0 0 0 0
|
| 69 |
+
30.3635 -12.3598 13.2003 H 0 0 0 0 0
|
| 70 |
+
33.5311 -12.0822 10.3445 H 0 0 0 0 0
|
| 71 |
+
1 2 1 0 0 0
|
| 72 |
+
1 7 1 0 0 0
|
| 73 |
+
1 11 1 0 0 0
|
| 74 |
+
2 3 1 0 0 0
|
| 75 |
+
2 8 1 0 0 0
|
| 76 |
+
3 4 1 0 0 0
|
| 77 |
+
3 9 1 0 0 0
|
| 78 |
+
4 5 1 0 0 0
|
| 79 |
+
4 10 1 0 0 0
|
| 80 |
+
5 6 1 0 0 0
|
| 81 |
+
5 11 1 0 0 0
|
| 82 |
+
6 12 1 0 0 0
|
| 83 |
+
10 13 1 0 0 0
|
| 84 |
+
13 14 1 0 0 0
|
| 85 |
+
13 22 1 0 0 0
|
| 86 |
+
14 15 1 0 0 0
|
| 87 |
+
14 19 1 0 0 0
|
| 88 |
+
15 16 1 0 0 0
|
| 89 |
+
15 20 1 0 0 0
|
| 90 |
+
16 17 1 0 0 0
|
| 91 |
+
16 21 1 0 0 0
|
| 92 |
+
17 18 1 0 0 0
|
| 93 |
+
17 22 1 0 0 0
|
| 94 |
+
18 23 1 0 0 0
|
| 95 |
+
21 24 1 0 0 0
|
| 96 |
+
24 25 1 0 0 0
|
| 97 |
+
24 33 1 0 0 0
|
| 98 |
+
25 26 1 0 0 0
|
| 99 |
+
25 30 1 0 0 0
|
| 100 |
+
26 27 1 0 0 0
|
| 101 |
+
26 31 1 0 0 0
|
| 102 |
+
27 28 1 0 0 0
|
| 103 |
+
27 32 1 0 0 0
|
| 104 |
+
28 29 1 0 0 0
|
| 105 |
+
28 33 1 0 0 0
|
| 106 |
+
29 34 1 0 0 0
|
| 107 |
+
1 35 1 0 0 0
|
| 108 |
+
2 36 1 0 0 0
|
| 109 |
+
3 37 1 0 0 0
|
| 110 |
+
4 38 1 0 0 0
|
| 111 |
+
5 39 1 0 0 0
|
| 112 |
+
6 40 1 0 0 0
|
| 113 |
+
6 41 1 0 0 0
|
| 114 |
+
7 42 1 0 0 0
|
| 115 |
+
8 43 1 0 0 0
|
| 116 |
+
9 44 1 0 0 0
|
| 117 |
+
12 45 1 0 0 0
|
| 118 |
+
13 46 1 0 0 0
|
| 119 |
+
14 47 1 0 0 0
|
| 120 |
+
15 48 1 0 0 0
|
| 121 |
+
16 49 1 0 0 0
|
| 122 |
+
17 50 1 0 0 0
|
| 123 |
+
18 51 1 0 0 0
|
| 124 |
+
18 52 1 0 0 0
|
| 125 |
+
19 53 1 0 0 0
|
| 126 |
+
20 54 1 0 0 0
|
| 127 |
+
23 55 1 0 0 0
|
| 128 |
+
24 56 1 0 0 0
|
| 129 |
+
25 57 1 0 0 0
|
| 130 |
+
26 58 1 0 0 0
|
| 131 |
+
27 59 1 0 0 0
|
| 132 |
+
28 60 1 0 0 0
|
| 133 |
+
29 61 1 0 0 0
|
| 134 |
+
29 62 1 0 0 0
|
| 135 |
+
30 63 1 0 0 0
|
| 136 |
+
31 64 1 0 0 0
|
| 137 |
+
32 65 1 0 0 0
|
| 138 |
+
34 66 1 0 0 0
|
| 139 |
+
M END
|
| 140 |
+
$$$$
|
2ggu/2ggu_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1161 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N ALA A 1 -3.442 42.708 35.202 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ALA A 1 -4.050 42.139 34.002 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ALA A 1 -3.110 42.250 32.805 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ALA A 1 -5.377 42.830 33.698 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ALA A 1 -2.907 41.277 32.075 1.00 0.00 O
|
| 7 |
+
ATOM 6 N SER A 2 -2.495 43.459 32.763 1.00 0.00 N
|
| 8 |
+
ATOM 7 CA SER A 2 -1.491 43.649 31.721 1.00 0.00 C
|
| 9 |
+
ATOM 8 C SER A 2 -0.269 42.771 31.964 1.00 0.00 C
|
| 10 |
+
ATOM 9 CB SER A 2 -1.068 45.117 31.647 1.00 0.00 C
|
| 11 |
+
ATOM 10 O SER A 2 0.275 42.182 31.028 1.00 0.00 O
|
| 12 |
+
ATOM 11 OG SER A 2 0.028 45.369 32.510 1.00 0.00 O
|
| 13 |
+
ATOM 12 N LEU A 3 0.092 42.611 33.281 1.00 0.00 N
|
| 14 |
+
ATOM 13 CA LEU A 3 1.285 41.821 33.562 1.00 0.00 C
|
| 15 |
+
ATOM 14 C LEU A 3 1.053 40.350 33.238 1.00 0.00 C
|
| 16 |
+
ATOM 15 CB LEU A 3 1.696 41.974 35.029 1.00 0.00 C
|
| 17 |
+
ATOM 16 O LEU A 3 1.931 39.685 32.683 1.00 0.00 O
|
| 18 |
+
ATOM 17 CG LEU A 3 3.023 41.330 35.432 1.00 0.00 C
|
| 19 |
+
ATOM 18 CD1 LEU A 3 4.182 42.006 34.707 1.00 0.00 C
|
| 20 |
+
ATOM 19 CD2 LEU A 3 3.217 41.403 36.943 1.00 0.00 C
|
| 21 |
+
ATOM 20 N ARG A 4 -0.111 39.916 33.573 1.00 0.00 N
|
| 22 |
+
ATOM 21 CA ARG A 4 -0.459 38.530 33.278 1.00 0.00 C
|
| 23 |
+
ATOM 22 C ARG A 4 -0.430 38.264 31.777 1.00 0.00 C
|
| 24 |
+
ATOM 23 CB ARG A 4 -1.841 38.191 33.842 1.00 0.00 C
|
| 25 |
+
ATOM 24 O ARG A 4 0.058 37.222 31.335 1.00 0.00 O
|
| 26 |
+
ATOM 25 CG ARG A 4 -2.181 36.710 33.791 1.00 0.00 C
|
| 27 |
+
ATOM 26 CD ARG A 4 -3.468 36.401 34.543 1.00 0.00 C
|
| 28 |
+
ATOM 27 NE ARG A 4 -3.800 34.981 34.482 1.00 0.00 N
|
| 29 |
+
ATOM 28 NH1 ARG A 4 -5.118 34.995 36.380 1.00 0.00 N
|
| 30 |
+
ATOM 29 NH2 ARG A 4 -4.813 33.050 35.205 1.00 0.00 N
|
| 31 |
+
ATOM 30 CZ ARG A 4 -4.576 34.345 35.357 1.00 0.00 C
|
| 32 |
+
ATOM 31 N GLN A 5 -0.975 39.139 31.043 1.00 0.00 N
|
| 33 |
+
ATOM 32 CA GLN A 5 -0.989 39.036 29.587 1.00 0.00 C
|
| 34 |
+
ATOM 33 C GLN A 5 0.430 39.023 29.023 1.00 0.00 C
|
| 35 |
+
ATOM 34 CB GLN A 5 -1.787 40.188 28.974 1.00 0.00 C
|
| 36 |
+
ATOM 35 O GLN A 5 0.725 38.274 28.091 1.00 0.00 O
|
| 37 |
+
ATOM 36 CG GLN A 5 -3.296 40.006 29.064 1.00 0.00 C
|
| 38 |
+
ATOM 37 CD GLN A 5 -4.063 41.214 28.558 1.00 0.00 C
|
| 39 |
+
ATOM 38 NE2 GLN A 5 -5.382 41.082 28.467 1.00 0.00 N
|
| 40 |
+
ATOM 39 OE1 GLN A 5 -3.475 42.256 28.253 1.00 0.00 O
|
| 41 |
+
ATOM 40 N GLN A 6 1.205 39.812 29.610 1.00 0.00 N
|
| 42 |
+
ATOM 41 CA GLN A 6 2.592 39.881 29.158 1.00 0.00 C
|
| 43 |
+
ATOM 42 C GLN A 6 3.332 38.580 29.453 1.00 0.00 C
|
| 44 |
+
ATOM 43 CB GLN A 6 3.314 41.057 29.817 1.00 0.00 C
|
| 45 |
+
ATOM 44 O GLN A 6 4.109 38.100 28.625 1.00 0.00 O
|
| 46 |
+
ATOM 45 CG GLN A 6 2.879 42.419 29.291 1.00 0.00 C
|
| 47 |
+
ATOM 46 CD GLN A 6 3.610 43.567 29.960 1.00 0.00 C
|
| 48 |
+
ATOM 47 NE2 GLN A 6 3.067 44.772 29.829 1.00 0.00 N
|
| 49 |
+
ATOM 48 OE1 GLN A 6 4.654 43.373 30.590 1.00 0.00 O
|
| 50 |
+
ATOM 49 N VAL A 7 3.049 37.965 30.602 1.00 0.00 N
|
| 51 |
+
ATOM 50 CA VAL A 7 3.682 36.708 30.986 1.00 0.00 C
|
| 52 |
+
ATOM 51 C VAL A 7 3.212 35.589 30.059 1.00 0.00 C
|
| 53 |
+
ATOM 52 CB VAL A 7 3.379 36.344 32.457 1.00 0.00 C
|
| 54 |
+
ATOM 53 O VAL A 7 4.015 34.762 29.617 1.00 0.00 O
|
| 55 |
+
ATOM 54 CG1 VAL A 7 3.762 34.894 32.745 1.00 0.00 C
|
| 56 |
+
ATOM 55 CG2 VAL A 7 4.112 37.293 33.402 1.00 0.00 C
|
| 57 |
+
ATOM 56 N GLU A 8 1.962 35.613 29.691 1.00 0.00 N
|
| 58 |
+
ATOM 57 CA GLU A 8 1.391 34.609 28.799 1.00 0.00 C
|
| 59 |
+
ATOM 58 C GLU A 8 1.970 34.726 27.392 1.00 0.00 C
|
| 60 |
+
ATOM 59 CB GLU A 8 -0.134 34.738 28.751 1.00 0.00 C
|
| 61 |
+
ATOM 60 O GLU A 8 2.262 33.716 26.748 1.00 0.00 O
|
| 62 |
+
ATOM 61 CG GLU A 8 -0.840 34.129 29.954 1.00 0.00 C
|
| 63 |
+
ATOM 62 CD GLU A 8 -2.338 34.391 29.967 1.00 0.00 C
|
| 64 |
+
ATOM 63 OE1 GLU A 8 -2.846 35.052 29.033 1.00 0.00 O
|
| 65 |
+
ATOM 64 OE2 GLU A 8 -3.007 33.931 30.919 1.00 0.00 O
|
| 66 |
+
ATOM 65 N ALA A 9 2.116 35.983 27.002 1.00 0.00 N
|
| 67 |
+
ATOM 66 CA ALA A 9 2.701 36.226 25.685 1.00 0.00 C
|
| 68 |
+
ATOM 67 C ALA A 9 4.153 35.759 25.635 1.00 0.00 C
|
| 69 |
+
ATOM 68 CB ALA A 9 2.609 37.707 25.327 1.00 0.00 C
|
| 70 |
+
ATOM 69 O ALA A 9 4.581 35.145 24.656 1.00 0.00 O
|
| 71 |
+
ATOM 70 N LEU A 10 4.880 36.061 26.707 1.00 0.00 N
|
| 72 |
+
ATOM 71 CA LEU A 10 6.279 35.653 26.781 1.00 0.00 C
|
| 73 |
+
ATOM 72 C LEU A 10 6.399 34.135 26.850 1.00 0.00 C
|
| 74 |
+
ATOM 73 CB LEU A 10 6.958 36.287 27.999 1.00 0.00 C
|
| 75 |
+
ATOM 74 O LEU A 10 7.293 33.551 26.234 1.00 0.00 O
|
| 76 |
+
ATOM 75 CG LEU A 10 7.381 37.750 27.853 1.00 0.00 C
|
| 77 |
+
ATOM 76 CD1 LEU A 10 7.768 38.326 29.211 1.00 0.00 C
|
| 78 |
+
ATOM 77 CD2 LEU A 10 8.535 37.877 26.865 1.00 0.00 C
|
| 79 |
+
ATOM 78 N GLN A 11 5.467 33.540 27.567 1.00 0.00 N
|
| 80 |
+
ATOM 79 CA GLN A 11 5.443 32.083 27.643 1.00 0.00 C
|
| 81 |
+
ATOM 80 C GLN A 11 5.212 31.464 26.268 1.00 0.00 C
|
| 82 |
+
ATOM 81 CB GLN A 11 4.360 31.614 28.617 1.00 0.00 C
|
| 83 |
+
ATOM 82 O GLN A 11 5.846 30.467 25.916 1.00 0.00 O
|
| 84 |
+
ATOM 83 CG GLN A 11 4.746 31.765 30.083 1.00 0.00 C
|
| 85 |
+
ATOM 84 CD GLN A 11 3.606 31.428 31.027 1.00 0.00 C
|
| 86 |
+
ATOM 85 NE2 GLN A 11 3.945 30.923 32.208 1.00 0.00 N
|
| 87 |
+
ATOM 86 OE1 GLN A 11 2.432 31.622 30.697 1.00 0.00 O
|
| 88 |
+
ATOM 87 N GLY A 12 4.282 32.025 25.495 1.00 0.00 N
|
| 89 |
+
ATOM 88 CA GLY A 12 4.059 31.566 24.134 1.00 0.00 C
|
| 90 |
+
ATOM 89 C GLY A 12 5.277 31.730 23.243 1.00 0.00 C
|
| 91 |
+
ATOM 90 O GLY A 12 5.589 30.848 22.440 1.00 0.00 O
|
| 92 |
+
ATOM 91 N GLN A 13 5.904 32.866 23.416 1.00 0.00 N
|
| 93 |
+
ATOM 92 CA GLN A 13 7.094 33.132 22.615 1.00 0.00 C
|
| 94 |
+
ATOM 93 C GLN A 13 8.209 32.142 22.938 1.00 0.00 C
|
| 95 |
+
ATOM 94 CB GLN A 13 7.582 34.564 22.838 1.00 0.00 C
|
| 96 |
+
ATOM 95 O GLN A 13 8.897 31.657 22.038 1.00 0.00 O
|
| 97 |
+
ATOM 96 CG GLN A 13 6.718 35.621 22.164 1.00 0.00 C
|
| 98 |
+
ATOM 97 CD GLN A 13 7.217 37.034 22.413 1.00 0.00 C
|
| 99 |
+
ATOM 98 NE2 GLN A 13 6.561 38.011 21.798 1.00 0.00 N
|
| 100 |
+
ATOM 99 OE1 GLN A 13 8.183 37.243 23.152 1.00 0.00 O
|
| 101 |
+
ATOM 100 N VAL A 14 8.368 31.847 24.242 1.00 0.00 N
|
| 102 |
+
ATOM 101 CA VAL A 14 9.394 30.898 24.662 1.00 0.00 C
|
| 103 |
+
ATOM 102 C VAL A 14 9.089 29.517 24.085 1.00 0.00 C
|
| 104 |
+
ATOM 103 CB VAL A 14 9.500 30.820 26.202 1.00 0.00 C
|
| 105 |
+
ATOM 104 O VAL A 14 9.986 28.833 23.589 1.00 0.00 O
|
| 106 |
+
ATOM 105 CG1 VAL A 14 10.336 29.614 26.626 1.00 0.00 C
|
| 107 |
+
ATOM 106 CG2 VAL A 14 10.095 32.112 26.761 1.00 0.00 C
|
| 108 |
+
ATOM 107 N GLN A 15 7.835 29.133 24.124 1.00 0.00 N
|
| 109 |
+
ATOM 108 CA GLN A 15 7.424 27.852 23.560 1.00 0.00 C
|
| 110 |
+
ATOM 109 C GLN A 15 7.720 27.789 22.064 1.00 0.00 C
|
| 111 |
+
ATOM 110 CB GLN A 15 5.935 27.606 23.812 1.00 0.00 C
|
| 112 |
+
ATOM 111 O GLN A 15 8.213 26.776 21.565 1.00 0.00 O
|
| 113 |
+
ATOM 112 CG GLN A 15 5.611 27.216 25.247 1.00 0.00 C
|
| 114 |
+
ATOM 113 CD GLN A 15 4.120 27.094 25.500 1.00 0.00 C
|
| 115 |
+
ATOM 114 NE2 GLN A 15 3.754 26.740 26.727 1.00 0.00 N
|
| 116 |
+
ATOM 115 OE1 GLN A 15 3.304 27.317 24.600 1.00 0.00 O
|
| 117 |
+
ATOM 116 N HIS A 16 7.415 28.864 21.372 1.00 0.00 N
|
| 118 |
+
ATOM 117 CA HIS A 16 7.661 28.917 19.936 1.00 0.00 C
|
| 119 |
+
ATOM 118 C HIS A 16 9.152 28.850 19.629 1.00 0.00 C
|
| 120 |
+
ATOM 119 CB HIS A 16 7.057 30.187 19.335 1.00 0.00 C
|
| 121 |
+
ATOM 120 O HIS A 16 9.568 28.166 18.690 1.00 0.00 O
|
| 122 |
+
ATOM 121 CG HIS A 16 5.678 29.997 18.790 1.00 0.00 C
|
| 123 |
+
ATOM 122 CD2 HIS A 16 5.211 30.033 17.520 1.00 0.00 C
|
| 124 |
+
ATOM 123 ND1 HIS A 16 4.589 29.735 19.594 1.00 0.00 N
|
| 125 |
+
ATOM 124 CE1 HIS A 16 3.510 29.617 18.839 1.00 0.00 C
|
| 126 |
+
ATOM 125 NE2 HIS A 16 3.859 29.794 17.576 1.00 0.00 N
|
| 127 |
+
ATOM 126 N LEU A 17 9.877 29.592 20.404 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA LEU A 17 11.316 29.612 20.169 1.00 0.00 C
|
| 129 |
+
ATOM 128 C LEU A 17 11.939 28.256 20.483 1.00 0.00 C
|
| 130 |
+
ATOM 129 CB LEU A 17 11.982 30.701 21.014 1.00 0.00 C
|
| 131 |
+
ATOM 130 O LEU A 17 12.859 27.816 19.791 1.00 0.00 O
|
| 132 |
+
ATOM 131 CG LEU A 17 11.841 32.136 20.506 1.00 0.00 C
|
| 133 |
+
ATOM 132 CD1 LEU A 17 12.320 33.124 21.566 1.00 0.00 C
|
| 134 |
+
ATOM 133 CD2 LEU A 17 12.617 32.322 19.206 1.00 0.00 C
|
| 135 |
+
ATOM 134 N GLN A 18 11.474 27.621 21.561 1.00 0.00 N
|
| 136 |
+
ATOM 135 CA GLN A 18 11.965 26.288 21.894 1.00 0.00 C
|
| 137 |
+
ATOM 136 C GLN A 18 11.717 25.309 20.749 1.00 0.00 C
|
| 138 |
+
ATOM 137 CB GLN A 18 11.303 25.776 23.174 1.00 0.00 C
|
| 139 |
+
ATOM 138 O GLN A 18 12.592 24.511 20.408 1.00 0.00 O
|
| 140 |
+
ATOM 139 CG GLN A 18 11.900 26.357 24.450 1.00 0.00 C
|
| 141 |
+
ATOM 140 CD GLN A 18 11.137 25.946 25.695 1.00 0.00 C
|
| 142 |
+
ATOM 141 NE2 GLN A 18 11.840 25.851 26.817 1.00 0.00 N
|
| 143 |
+
ATOM 142 OE1 GLN A 18 9.924 25.717 25.648 1.00 0.00 O
|
| 144 |
+
ATOM 143 N ALA A 19 10.554 25.310 20.212 1.00 0.00 N
|
| 145 |
+
ATOM 144 CA ALA A 19 10.216 24.449 19.082 1.00 0.00 C
|
| 146 |
+
ATOM 145 C ALA A 19 11.099 24.757 17.875 1.00 0.00 C
|
| 147 |
+
ATOM 146 CB ALA A 19 8.743 24.609 18.713 1.00 0.00 C
|
| 148 |
+
ATOM 147 O ALA A 19 11.600 23.843 17.216 1.00 0.00 O
|
| 149 |
+
ATOM 148 N ALA A 20 11.185 26.056 17.567 1.00 0.00 N
|
| 150 |
+
ATOM 149 CA ALA A 20 12.009 26.487 16.440 1.00 0.00 C
|
| 151 |
+
ATOM 150 C ALA A 20 13.462 26.064 16.630 1.00 0.00 C
|
| 152 |
+
ATOM 151 CB ALA A 20 11.916 28.000 16.262 1.00 0.00 C
|
| 153 |
+
ATOM 152 O ALA A 20 14.113 25.613 15.684 1.00 0.00 O
|
| 154 |
+
ATOM 153 N PHE A 21 13.943 26.315 17.851 1.00 0.00 N
|
| 155 |
+
ATOM 154 CA PHE A 21 15.328 25.967 18.147 1.00 0.00 C
|
| 156 |
+
ATOM 155 C PHE A 21 15.550 24.466 18.007 1.00 0.00 C
|
| 157 |
+
ATOM 156 CB PHE A 21 15.710 26.424 19.558 1.00 0.00 C
|
| 158 |
+
ATOM 157 O PHE A 21 16.587 24.030 17.503 1.00 0.00 O
|
| 159 |
+
ATOM 158 CG PHE A 21 17.176 26.291 19.863 1.00 0.00 C
|
| 160 |
+
ATOM 159 CD1 PHE A 21 18.116 27.051 19.179 1.00 0.00 C
|
| 161 |
+
ATOM 160 CD2 PHE A 21 17.617 25.403 20.837 1.00 0.00 C
|
| 162 |
+
ATOM 161 CE1 PHE A 21 19.475 26.928 19.458 1.00 0.00 C
|
| 163 |
+
ATOM 162 CE2 PHE A 21 18.973 25.275 21.123 1.00 0.00 C
|
| 164 |
+
ATOM 163 CZ PHE A 21 19.901 26.037 20.433 1.00 0.00 C
|
| 165 |
+
ATOM 164 N SER A 22 14.699 23.604 18.581 1.00 0.00 N
|
| 166 |
+
ATOM 165 CA SER A 22 14.768 22.159 18.393 1.00 0.00 C
|
| 167 |
+
ATOM 166 C SER A 22 14.889 21.799 16.916 1.00 0.00 C
|
| 168 |
+
ATOM 167 CB SER A 22 13.535 21.480 18.991 1.00 0.00 C
|
| 169 |
+
ATOM 168 O SER A 22 15.686 20.935 16.545 1.00 0.00 O
|
| 170 |
+
ATOM 169 OG SER A 22 13.665 20.070 18.945 1.00 0.00 O
|
| 171 |
+
ATOM 170 N GLN A 23 14.091 22.502 16.168 1.00 0.00 N
|
| 172 |
+
ATOM 171 CA GLN A 23 14.138 22.269 14.728 1.00 0.00 C
|
| 173 |
+
ATOM 172 C GLN A 23 15.479 22.702 14.143 1.00 0.00 C
|
| 174 |
+
ATOM 173 CB GLN A 23 12.996 23.007 14.027 1.00 0.00 C
|
| 175 |
+
ATOM 174 O GLN A 23 16.054 22.002 13.308 1.00 0.00 O
|
| 176 |
+
ATOM 175 CG GLN A 23 11.954 22.085 13.409 1.00 0.00 C
|
| 177 |
+
ATOM 176 CD GLN A 23 10.887 22.838 12.638 1.00 0.00 C
|
| 178 |
+
ATOM 177 NE2 GLN A 23 9.940 22.102 12.065 1.00 0.00 N
|
| 179 |
+
ATOM 178 OE1 GLN A 23 10.913 24.070 12.559 1.00 0.00 O
|
| 180 |
+
ATOM 179 N TYR A 24 15.853 23.957 14.513 1.00 0.00 N
|
| 181 |
+
ATOM 180 CA TYR A 24 17.129 24.479 14.036 1.00 0.00 C
|
| 182 |
+
ATOM 181 C TYR A 24 18.270 23.527 14.375 1.00 0.00 C
|
| 183 |
+
ATOM 182 CB TYR A 24 17.404 25.859 14.639 1.00 0.00 C
|
| 184 |
+
ATOM 183 O TYR A 24 19.144 23.274 13.543 1.00 0.00 O
|
| 185 |
+
ATOM 184 CG TYR A 24 18.658 26.514 14.113 1.00 0.00 C
|
| 186 |
+
ATOM 185 CD1 TYR A 24 18.671 27.138 12.867 1.00 0.00 C
|
| 187 |
+
ATOM 186 CD2 TYR A 24 19.832 26.509 14.858 1.00 0.00 C
|
| 188 |
+
ATOM 187 CE1 TYR A 24 19.825 27.740 12.376 1.00 0.00 C
|
| 189 |
+
ATOM 188 CE2 TYR A 24 20.992 27.107 14.377 1.00 0.00 C
|
| 190 |
+
ATOM 189 OH TYR A 24 22.123 28.315 12.657 1.00 0.00 O
|
| 191 |
+
ATOM 190 CZ TYR A 24 20.978 27.720 13.137 1.00 0.00 C
|
| 192 |
+
ATOM 191 N LYS A 25 18.466 23.217 15.740 1.00 0.00 N
|
| 193 |
+
ATOM 192 CA LYS A 25 19.479 22.244 16.137 1.00 0.00 C
|
| 194 |
+
ATOM 193 C LYS A 25 19.495 21.049 15.189 1.00 0.00 C
|
| 195 |
+
ATOM 194 CB LYS A 25 19.237 21.771 17.571 1.00 0.00 C
|
| 196 |
+
ATOM 195 O LYS A 25 20.564 20.540 14.840 1.00 0.00 O
|
| 197 |
+
ATOM 196 CG LYS A 25 20.034 22.535 18.618 1.00 0.00 C
|
| 198 |
+
ATOM 197 CD LYS A 25 19.928 21.881 19.990 1.00 0.00 C
|
| 199 |
+
ATOM 198 CE LYS A 25 20.302 22.850 21.104 1.00 0.00 C
|
| 200 |
+
ATOM 199 NZ LYS A 25 20.247 22.198 22.446 1.00 0.00 N
|
| 201 |
+
ATOM 200 N LYS A 26 18.262 20.627 14.785 1.00 0.00 N
|
| 202 |
+
ATOM 201 CA LYS A 26 18.081 19.448 13.944 1.00 0.00 C
|
| 203 |
+
ATOM 202 C LYS A 26 18.683 19.663 12.558 1.00 0.00 C
|
| 204 |
+
ATOM 203 CB LYS A 26 16.597 19.098 13.823 1.00 0.00 C
|
| 205 |
+
ATOM 204 O LYS A 26 19.343 18.774 12.017 1.00 0.00 O
|
| 206 |
+
ATOM 205 CG LYS A 26 16.003 18.476 15.077 1.00 0.00 C
|
| 207 |
+
ATOM 206 CD LYS A 26 14.534 18.118 14.883 1.00 0.00 C
|
| 208 |
+
ATOM 207 CE LYS A 26 13.902 17.627 16.178 1.00 0.00 C
|
| 209 |
+
ATOM 208 NZ LYS A 26 12.442 17.355 16.013 1.00 0.00 N
|
| 210 |
+
ATOM 209 N VAL A 27 18.393 20.794 11.946 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA VAL A 27 18.713 21.081 10.552 1.00 0.00 C
|
| 212 |
+
ATOM 211 C VAL A 27 20.117 21.674 10.455 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB VAL A 27 17.683 22.045 9.920 1.00 0.00 C
|
| 214 |
+
ATOM 213 O VAL A 27 20.903 21.285 9.590 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG1 VAL A 27 18.099 22.424 8.499 1.00 0.00 C
|
| 216 |
+
ATOM 215 CG2 VAL A 27 16.292 21.415 9.922 1.00 0.00 C
|
| 217 |
+
ATOM 216 N GLU A 28 20.448 22.715 11.244 1.00 0.00 N
|
| 218 |
+
ATOM 217 CA GLU A 28 21.656 23.512 11.052 1.00 0.00 C
|
| 219 |
+
ATOM 218 C GLU A 28 22.854 22.877 11.754 1.00 0.00 C
|
| 220 |
+
ATOM 219 CB GLU A 28 21.446 24.940 11.563 1.00 0.00 C
|
| 221 |
+
ATOM 220 O GLU A 28 23.978 22.935 11.249 1.00 0.00 O
|
| 222 |
+
ATOM 221 CG GLU A 28 21.350 25.981 10.456 1.00 0.00 C
|
| 223 |
+
ATOM 222 CD GLU A 28 21.773 27.371 10.902 1.00 0.00 C
|
| 224 |
+
ATOM 223 OE1 GLU A 28 21.909 27.602 12.125 1.00 0.00 O
|
| 225 |
+
ATOM 224 OE2 GLU A 28 21.972 28.237 10.021 1.00 0.00 O
|
| 226 |
+
ATOM 225 N LEU A 29 22.515 22.416 13.019 1.00 0.00 N
|
| 227 |
+
ATOM 226 CA LEU A 29 23.722 21.886 13.642 1.00 0.00 C
|
| 228 |
+
ATOM 227 C LEU A 29 24.120 20.556 13.013 1.00 0.00 C
|
| 229 |
+
ATOM 228 CB LEU A 29 23.514 21.709 15.149 1.00 0.00 C
|
| 230 |
+
ATOM 229 O LEU A 29 25.303 20.210 12.978 1.00 0.00 O
|
| 231 |
+
ATOM 230 CG LEU A 29 23.454 22.991 15.981 1.00 0.00 C
|
| 232 |
+
ATOM 231 CD1 LEU A 29 23.000 22.680 17.403 1.00 0.00 C
|
| 233 |
+
ATOM 232 CD2 LEU A 29 24.811 23.687 15.988 1.00 0.00 C
|
| 234 |
+
ATOM 233 N PHE A 30 23.073 19.952 12.253 1.00 0.00 N
|
| 235 |
+
ATOM 234 CA PHE A 30 23.457 18.635 11.758 1.00 0.00 C
|
| 236 |
+
ATOM 235 C PHE A 30 22.926 18.410 10.348 1.00 0.00 C
|
| 237 |
+
ATOM 236 CB PHE A 30 22.942 17.537 12.694 1.00 0.00 C
|
| 238 |
+
ATOM 237 O PHE A 30 22.004 17.617 10.144 1.00 0.00 O
|
| 239 |
+
ATOM 238 CG PHE A 30 23.459 17.647 14.103 1.00 0.00 C
|
| 240 |
+
ATOM 239 CD1 PHE A 30 24.752 17.246 14.416 1.00 0.00 C
|
| 241 |
+
ATOM 240 CD2 PHE A 30 22.652 18.154 15.113 1.00 0.00 C
|
| 242 |
+
ATOM 241 CE1 PHE A 30 25.233 17.348 15.720 1.00 0.00 C
|
| 243 |
+
ATOM 242 CE2 PHE A 30 23.127 18.258 16.418 1.00 0.00 C
|
| 244 |
+
ATOM 243 CZ PHE A 30 24.417 17.854 16.719 1.00 0.00 C
|
| 245 |
+
ATOM 244 N PRO A 31 23.244 19.232 9.274 1.00 0.00 N
|
| 246 |
+
ATOM 245 CA PRO A 31 22.655 19.158 7.936 1.00 0.00 C
|
| 247 |
+
ATOM 246 C PRO A 31 22.675 17.743 7.360 1.00 0.00 C
|
| 248 |
+
ATOM 247 CB PRO A 31 23.536 20.096 7.109 1.00 0.00 C
|
| 249 |
+
ATOM 248 O PRO A 31 21.802 17.384 6.565 1.00 0.00 O
|
| 250 |
+
ATOM 249 CG PRO A 31 24.718 20.377 7.980 1.00 0.00 C
|
| 251 |
+
ATOM 250 CD PRO A 31 24.364 20.016 9.395 1.00 0.00 C
|
| 252 |
+
ATOM 251 N ASN A 32 23.569 16.851 7.909 1.00 0.00 N
|
| 253 |
+
ATOM 252 CA ASN A 32 23.661 15.513 7.335 1.00 0.00 C
|
| 254 |
+
ATOM 253 C ASN A 32 23.256 14.442 8.345 1.00 0.00 C
|
| 255 |
+
ATOM 254 CB ASN A 32 25.076 15.246 6.817 1.00 0.00 C
|
| 256 |
+
ATOM 255 O ASN A 32 23.614 13.272 8.192 1.00 0.00 O
|
| 257 |
+
ATOM 256 CG ASN A 32 25.471 16.179 5.689 1.00 0.00 C
|
| 258 |
+
ATOM 257 ND2 ASN A 32 26.766 16.439 5.559 1.00 0.00 N
|
| 259 |
+
ATOM 258 OD1 ASN A 32 24.617 16.663 4.941 1.00 0.00 O
|
| 260 |
+
ATOM 259 N GLY A 33 22.460 14.875 9.309 1.00 0.00 N
|
| 261 |
+
ATOM 260 CA GLY A 33 22.020 13.909 10.303 1.00 0.00 C
|
| 262 |
+
ATOM 261 C GLY A 33 20.606 13.412 10.067 1.00 0.00 C
|
| 263 |
+
ATOM 262 O GLY A 33 19.913 13.900 9.172 1.00 0.00 O
|
| 264 |
+
ATOM 263 N GLN A 34 20.302 12.305 10.689 1.00 0.00 N
|
| 265 |
+
ATOM 264 CA GLN A 34 18.948 11.763 10.686 1.00 0.00 C
|
| 266 |
+
ATOM 265 C GLN A 34 18.275 11.954 12.042 1.00 0.00 C
|
| 267 |
+
ATOM 266 CB GLN A 34 18.964 10.280 10.312 1.00 0.00 C
|
| 268 |
+
ATOM 267 O GLN A 34 18.763 11.455 13.059 1.00 0.00 O
|
| 269 |
+
ATOM 268 CG GLN A 34 19.453 10.007 8.897 1.00 0.00 C
|
| 270 |
+
ATOM 269 CD GLN A 34 18.555 10.617 7.837 1.00 0.00 C
|
| 271 |
+
ATOM 270 NE2 GLN A 34 19.160 11.143 6.779 1.00 0.00 N
|
| 272 |
+
ATOM 271 OE1 GLN A 34 17.327 10.613 7.969 1.00 0.00 O
|
| 273 |
+
ATOM 272 N SER A 35 17.227 12.723 12.023 1.00 0.00 N
|
| 274 |
+
ATOM 273 CA SER A 35 16.488 12.978 13.256 1.00 0.00 C
|
| 275 |
+
ATOM 274 C SER A 35 15.275 12.061 13.374 1.00 0.00 C
|
| 276 |
+
ATOM 275 CB SER A 35 16.042 14.438 13.322 1.00 0.00 C
|
| 277 |
+
ATOM 276 O SER A 35 14.564 11.835 12.392 1.00 0.00 O
|
| 278 |
+
ATOM 277 OG SER A 35 15.283 14.680 14.495 1.00 0.00 O
|
| 279 |
+
ATOM 278 N VAL A 36 15.094 11.530 14.499 1.00 0.00 N
|
| 280 |
+
ATOM 279 CA VAL A 36 13.920 10.739 14.854 1.00 0.00 C
|
| 281 |
+
ATOM 280 C VAL A 36 13.492 11.063 16.285 1.00 0.00 C
|
| 282 |
+
ATOM 281 CB VAL A 36 14.190 9.224 14.709 1.00 0.00 C
|
| 283 |
+
ATOM 282 O VAL A 36 14.227 10.787 17.236 1.00 0.00 O
|
| 284 |
+
ATOM 283 CG1 VAL A 36 15.307 8.782 15.653 1.00 0.00 C
|
| 285 |
+
ATOM 284 CG2 VAL A 36 12.915 8.428 14.974 1.00 0.00 C
|
| 286 |
+
ATOM 285 N GLY A 37 12.262 11.710 16.373 1.00 0.00 N
|
| 287 |
+
ATOM 286 CA GLY A 37 11.920 12.284 17.665 1.00 0.00 C
|
| 288 |
+
ATOM 287 C GLY A 37 12.907 13.338 18.130 1.00 0.00 C
|
| 289 |
+
ATOM 288 O GLY A 37 13.209 14.280 17.394 1.00 0.00 O
|
| 290 |
+
ATOM 289 N GLU A 38 13.497 13.101 19.416 1.00 0.00 N
|
| 291 |
+
ATOM 290 CA GLU A 38 14.464 14.027 19.996 1.00 0.00 C
|
| 292 |
+
ATOM 291 C GLU A 38 15.894 13.541 19.776 1.00 0.00 C
|
| 293 |
+
ATOM 292 CB GLU A 38 14.198 14.217 21.491 1.00 0.00 C
|
| 294 |
+
ATOM 293 O GLU A 38 16.849 14.187 20.210 1.00 0.00 O
|
| 295 |
+
ATOM 294 CG GLU A 38 12.869 14.890 21.797 1.00 0.00 C
|
| 296 |
+
ATOM 295 CD GLU A 38 12.707 15.259 23.263 1.00 0.00 C
|
| 297 |
+
ATOM 296 OE1 GLU A 38 13.473 14.742 24.108 1.00 0.00 O
|
| 298 |
+
ATOM 297 OE2 GLU A 38 11.805 16.071 23.571 1.00 0.00 O
|
| 299 |
+
ATOM 298 N LYS A 39 16.038 12.451 19.091 1.00 0.00 N
|
| 300 |
+
ATOM 299 CA LYS A 39 17.358 11.881 18.838 1.00 0.00 C
|
| 301 |
+
ATOM 300 C LYS A 39 17.864 12.261 17.450 1.00 0.00 C
|
| 302 |
+
ATOM 301 CB LYS A 39 17.322 10.358 18.984 1.00 0.00 C
|
| 303 |
+
ATOM 302 O LYS A 39 17.092 12.290 16.488 1.00 0.00 O
|
| 304 |
+
ATOM 303 CG LYS A 39 18.692 9.722 19.165 1.00 0.00 C
|
| 305 |
+
ATOM 304 CD LYS A 39 18.589 8.211 19.331 1.00 0.00 C
|
| 306 |
+
ATOM 305 CE LYS A 39 18.510 7.812 20.798 1.00 0.00 C
|
| 307 |
+
ATOM 306 NZ LYS A 39 18.388 6.333 20.965 1.00 0.00 N
|
| 308 |
+
ATOM 307 N ILE A 40 19.124 12.514 17.424 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA ILE A 40 19.796 12.785 16.157 1.00 0.00 C
|
| 310 |
+
ATOM 309 C ILE A 40 20.953 11.807 15.969 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB ILE A 40 20.307 14.241 16.088 1.00 0.00 C
|
| 312 |
+
ATOM 311 O ILE A 40 21.786 11.640 16.863 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG1 ILE A 40 19.151 15.224 16.303 1.00 0.00 C
|
| 314 |
+
ATOM 313 CG2 ILE A 40 21.009 14.504 14.753 1.00 0.00 C
|
| 315 |
+
ATOM 314 CD1 ILE A 40 19.595 16.658 16.551 1.00 0.00 C
|
| 316 |
+
ATOM 315 N PHE A 41 20.938 11.170 14.839 1.00 0.00 N
|
| 317 |
+
ATOM 316 CA PHE A 41 22.049 10.317 14.433 1.00 0.00 C
|
| 318 |
+
ATOM 317 C PHE A 41 22.929 11.025 13.411 1.00 0.00 C
|
| 319 |
+
ATOM 318 CB PHE A 41 21.531 8.996 13.856 1.00 0.00 C
|
| 320 |
+
ATOM 319 O PHE A 41 22.426 11.605 12.446 1.00 0.00 O
|
| 321 |
+
ATOM 320 CG PHE A 41 20.740 8.173 14.837 1.00 0.00 C
|
| 322 |
+
ATOM 321 CD1 PHE A 41 21.384 7.427 15.816 1.00 0.00 C
|
| 323 |
+
ATOM 322 CD2 PHE A 41 19.353 8.147 14.780 1.00 0.00 C
|
| 324 |
+
ATOM 323 CE1 PHE A 41 20.654 6.664 16.727 1.00 0.00 C
|
| 325 |
+
ATOM 324 CE2 PHE A 41 18.618 7.387 15.686 1.00 0.00 C
|
| 326 |
+
ATOM 325 CZ PHE A 41 19.271 6.646 16.657 1.00 0.00 C
|
| 327 |
+
ATOM 326 N LYS A 42 24.330 10.856 13.574 1.00 0.00 N
|
| 328 |
+
ATOM 327 CA LYS A 42 25.280 11.515 12.680 1.00 0.00 C
|
| 329 |
+
ATOM 328 C LYS A 42 26.528 10.660 12.478 1.00 0.00 C
|
| 330 |
+
ATOM 329 CB LYS A 42 25.668 12.889 13.228 1.00 0.00 C
|
| 331 |
+
ATOM 330 O LYS A 42 26.972 9.973 13.400 1.00 0.00 O
|
| 332 |
+
ATOM 331 CG LYS A 42 26.419 13.761 12.235 1.00 0.00 C
|
| 333 |
+
ATOM 332 CD LYS A 42 26.657 15.161 12.788 1.00 0.00 C
|
| 334 |
+
ATOM 333 CE LYS A 42 27.447 16.023 11.812 1.00 0.00 C
|
| 335 |
+
ATOM 334 NZ LYS A 42 27.595 17.424 12.305 1.00 0.00 N
|
| 336 |
+
ATOM 335 N THR A 43 26.979 10.945 11.334 1.00 0.00 N
|
| 337 |
+
ATOM 336 CA THR A 43 28.261 10.303 11.061 1.00 0.00 C
|
| 338 |
+
ATOM 337 C THR A 43 29.178 11.240 10.281 1.00 0.00 C
|
| 339 |
+
ATOM 338 CB THR A 43 28.073 8.993 10.276 1.00 0.00 C
|
| 340 |
+
ATOM 339 O THR A 43 28.721 11.985 9.412 1.00 0.00 O
|
| 341 |
+
ATOM 340 CG2 THR A 43 27.441 9.253 8.913 1.00 0.00 C
|
| 342 |
+
ATOM 341 OG1 THR A 43 29.349 8.368 10.088 1.00 0.00 O
|
| 343 |
+
ATOM 342 N ALA A 44 30.431 11.209 10.701 1.00 0.00 N
|
| 344 |
+
ATOM 343 CA ALA A 44 31.463 11.935 9.966 1.00 0.00 C
|
| 345 |
+
ATOM 344 C ALA A 44 32.189 11.017 8.987 1.00 0.00 C
|
| 346 |
+
ATOM 345 CB ALA A 44 32.460 12.568 10.935 1.00 0.00 C
|
| 347 |
+
ATOM 346 O ALA A 44 33.137 11.437 8.318 1.00 0.00 O
|
| 348 |
+
ATOM 347 N GLY A 45 31.844 9.780 8.946 1.00 0.00 N
|
| 349 |
+
ATOM 348 CA GLY A 45 32.393 8.855 7.967 1.00 0.00 C
|
| 350 |
+
ATOM 349 C GLY A 45 33.595 8.086 8.482 1.00 0.00 C
|
| 351 |
+
ATOM 350 O GLY A 45 34.233 7.345 7.730 1.00 0.00 O
|
| 352 |
+
ATOM 351 N PHE A 46 33.899 8.258 9.741 1.00 0.00 N
|
| 353 |
+
ATOM 352 CA PHE A 46 35.013 7.523 10.327 1.00 0.00 C
|
| 354 |
+
ATOM 353 C PHE A 46 34.668 6.046 10.478 1.00 0.00 C
|
| 355 |
+
ATOM 354 CB PHE A 46 35.394 8.116 11.688 1.00 0.00 C
|
| 356 |
+
ATOM 355 O PHE A 46 33.522 5.698 10.768 1.00 0.00 O
|
| 357 |
+
ATOM 356 CG PHE A 46 35.861 9.545 11.618 1.00 0.00 C
|
| 358 |
+
ATOM 357 CD1 PHE A 46 37.007 9.882 10.906 1.00 0.00 C
|
| 359 |
+
ATOM 358 CD2 PHE A 46 35.155 10.551 12.264 1.00 0.00 C
|
| 360 |
+
ATOM 359 CE1 PHE A 46 37.441 11.203 10.840 1.00 0.00 C
|
| 361 |
+
ATOM 360 CE2 PHE A 46 35.584 11.874 12.203 1.00 0.00 C
|
| 362 |
+
ATOM 361 CZ PHE A 46 36.728 12.197 11.491 1.00 0.00 C
|
| 363 |
+
ATOM 362 N VAL A 47 35.657 5.186 10.283 1.00 0.00 N
|
| 364 |
+
ATOM 363 CA VAL A 47 35.578 3.747 10.510 1.00 0.00 C
|
| 365 |
+
ATOM 364 C VAL A 47 36.602 3.333 11.564 1.00 0.00 C
|
| 366 |
+
ATOM 365 CB VAL A 47 35.806 2.952 9.205 1.00 0.00 C
|
| 367 |
+
ATOM 366 O VAL A 47 37.805 3.534 11.383 1.00 0.00 O
|
| 368 |
+
ATOM 367 CG1 VAL A 47 35.725 1.450 9.466 1.00 0.00 C
|
| 369 |
+
ATOM 368 CG2 VAL A 47 34.790 3.369 8.144 1.00 0.00 C
|
| 370 |
+
ATOM 369 N LYS A 48 36.187 2.888 12.691 1.00 0.00 N
|
| 371 |
+
ATOM 370 CA LYS A 48 37.030 2.642 13.856 1.00 0.00 C
|
| 372 |
+
ATOM 371 C LYS A 48 36.602 1.372 14.587 1.00 0.00 C
|
| 373 |
+
ATOM 372 CB LYS A 48 36.987 3.835 14.811 1.00 0.00 C
|
| 374 |
+
ATOM 373 O LYS A 48 35.453 0.942 14.474 1.00 0.00 O
|
| 375 |
+
ATOM 374 CG LYS A 48 37.442 5.145 14.185 1.00 0.00 C
|
| 376 |
+
ATOM 375 CD LYS A 48 38.939 5.139 13.901 1.00 0.00 C
|
| 377 |
+
ATOM 376 CE LYS A 48 39.408 6.474 13.336 1.00 0.00 C
|
| 378 |
+
ATOM 377 NZ LYS A 48 40.837 6.422 12.907 1.00 0.00 N
|
| 379 |
+
ATOM 378 N PRO A 49 37.567 0.766 15.389 1.00 0.00 N
|
| 380 |
+
ATOM 379 CA PRO A 49 37.120 -0.257 16.338 1.00 0.00 C
|
| 381 |
+
ATOM 380 C PRO A 49 36.197 0.303 17.417 1.00 0.00 C
|
| 382 |
+
ATOM 381 CB PRO A 49 38.429 -0.766 16.948 1.00 0.00 C
|
| 383 |
+
ATOM 382 O PRO A 49 36.142 1.519 17.618 1.00 0.00 O
|
| 384 |
+
ATOM 383 CG PRO A 49 39.497 -0.278 16.023 1.00 0.00 C
|
| 385 |
+
ATOM 384 CD PRO A 49 39.001 0.959 15.333 1.00 0.00 C
|
| 386 |
+
ATOM 385 N PHE A 50 35.521 -0.540 18.125 1.00 0.00 N
|
| 387 |
+
ATOM 386 CA PHE A 50 34.406 -0.198 19.001 1.00 0.00 C
|
| 388 |
+
ATOM 387 C PHE A 50 34.829 0.839 20.034 1.00 0.00 C
|
| 389 |
+
ATOM 388 CB PHE A 50 33.870 -1.450 19.703 1.00 0.00 C
|
| 390 |
+
ATOM 389 O PHE A 50 34.144 1.846 20.227 1.00 0.00 O
|
| 391 |
+
ATOM 390 CG PHE A 50 32.721 -1.176 20.636 1.00 0.00 C
|
| 392 |
+
ATOM 391 CD1 PHE A 50 31.415 -1.144 20.162 1.00 0.00 C
|
| 393 |
+
ATOM 392 CD2 PHE A 50 32.948 -0.952 21.988 1.00 0.00 C
|
| 394 |
+
ATOM 393 CE1 PHE A 50 30.350 -0.891 21.024 1.00 0.00 C
|
| 395 |
+
ATOM 394 CE2 PHE A 50 31.889 -0.699 22.855 1.00 0.00 C
|
| 396 |
+
ATOM 395 CZ PHE A 50 30.591 -0.667 22.371 1.00 0.00 C
|
| 397 |
+
ATOM 396 N THR A 51 35.953 0.575 20.792 1.00 0.00 N
|
| 398 |
+
ATOM 397 CA THR A 51 36.379 1.458 21.872 1.00 0.00 C
|
| 399 |
+
ATOM 398 C THR A 51 36.706 2.848 21.338 1.00 0.00 C
|
| 400 |
+
ATOM 399 CB THR A 51 37.605 0.886 22.609 1.00 0.00 C
|
| 401 |
+
ATOM 400 O THR A 51 36.331 3.856 21.941 1.00 0.00 O
|
| 402 |
+
ATOM 401 CG2 THR A 51 38.033 1.798 23.754 1.00 0.00 C
|
| 403 |
+
ATOM 402 OG1 THR A 51 37.279 -0.405 23.137 1.00 0.00 O
|
| 404 |
+
ATOM 403 N GLU A 52 37.363 2.894 20.255 1.00 0.00 N
|
| 405 |
+
ATOM 404 CA GLU A 52 37.698 4.174 19.638 1.00 0.00 C
|
| 406 |
+
ATOM 405 C GLU A 52 36.450 4.877 19.113 1.00 0.00 C
|
| 407 |
+
ATOM 406 CB GLU A 52 38.706 3.976 18.503 1.00 0.00 C
|
| 408 |
+
ATOM 407 O GLU A 52 36.341 6.102 19.194 1.00 0.00 O
|
| 409 |
+
ATOM 408 CG GLU A 52 40.094 3.570 18.978 1.00 0.00 C
|
| 410 |
+
ATOM 409 CD GLU A 52 41.102 3.441 17.846 1.00 0.00 C
|
| 411 |
+
ATOM 410 OE1 GLU A 52 41.101 4.297 16.932 1.00 0.00 O
|
| 412 |
+
ATOM 411 OE2 GLU A 52 41.896 2.475 17.872 1.00 0.00 O
|
| 413 |
+
ATOM 412 N ALA A 53 35.558 4.083 18.531 1.00 0.00 N
|
| 414 |
+
ATOM 413 CA ALA A 53 34.294 4.639 18.057 1.00 0.00 C
|
| 415 |
+
ATOM 414 C ALA A 53 33.517 5.288 19.198 1.00 0.00 C
|
| 416 |
+
ATOM 415 CB ALA A 53 33.450 3.553 17.393 1.00 0.00 C
|
| 417 |
+
ATOM 416 O ALA A 53 33.004 6.400 19.055 1.00 0.00 O
|
| 418 |
+
ATOM 417 N GLN A 54 33.423 4.595 20.314 1.00 0.00 N
|
| 419 |
+
ATOM 418 CA GLN A 54 32.741 5.132 21.487 1.00 0.00 C
|
| 420 |
+
ATOM 419 C GLN A 54 33.408 6.415 21.971 1.00 0.00 C
|
| 421 |
+
ATOM 420 CB GLN A 54 32.712 4.097 22.612 1.00 0.00 C
|
| 422 |
+
ATOM 421 O GLN A 54 32.727 7.384 22.314 1.00 0.00 O
|
| 423 |
+
ATOM 422 CG GLN A 54 31.844 4.500 23.796 1.00 0.00 C
|
| 424 |
+
ATOM 423 CD GLN A 54 31.532 3.337 24.718 1.00 0.00 C
|
| 425 |
+
ATOM 424 NE2 GLN A 54 30.339 3.348 25.305 1.00 0.00 N
|
| 426 |
+
ATOM 425 OE1 GLN A 54 32.355 2.435 24.902 1.00 0.00 O
|
| 427 |
+
ATOM 426 N LEU A 55 34.721 6.386 22.040 1.00 0.00 N
|
| 428 |
+
ATOM 427 CA LEU A 55 35.479 7.549 22.487 1.00 0.00 C
|
| 429 |
+
ATOM 428 C LEU A 55 35.242 8.739 21.564 1.00 0.00 C
|
| 430 |
+
ATOM 429 CB LEU A 55 36.973 7.224 22.548 1.00 0.00 C
|
| 431 |
+
ATOM 430 O LEU A 55 35.078 9.869 22.031 1.00 0.00 O
|
| 432 |
+
ATOM 431 CG LEU A 55 37.888 8.336 23.066 1.00 0.00 C
|
| 433 |
+
ATOM 432 CD1 LEU A 55 37.509 8.712 24.494 1.00 0.00 C
|
| 434 |
+
ATOM 433 CD2 LEU A 55 39.349 7.904 22.991 1.00 0.00 C
|
| 435 |
+
ATOM 434 N LEU A 56 35.247 8.482 20.284 1.00 0.00 N
|
| 436 |
+
ATOM 435 CA LEU A 56 35.016 9.547 19.315 1.00 0.00 C
|
| 437 |
+
ATOM 436 C LEU A 56 33.669 10.220 19.556 1.00 0.00 C
|
| 438 |
+
ATOM 437 CB LEU A 56 35.075 8.995 17.887 1.00 0.00 C
|
| 439 |
+
ATOM 438 O LEU A 56 33.573 11.449 19.542 1.00 0.00 O
|
| 440 |
+
ATOM 439 CG LEU A 56 36.471 8.778 17.302 1.00 0.00 C
|
| 441 |
+
ATOM 440 CD1 LEU A 56 36.377 8.063 15.958 1.00 0.00 C
|
| 442 |
+
ATOM 441 CD2 LEU A 56 37.203 10.108 17.155 1.00 0.00 C
|
| 443 |
+
ATOM 442 N CYS A 57 32.630 9.465 19.756 1.00 0.00 N
|
| 444 |
+
ATOM 443 CA CYS A 57 31.297 10.021 19.962 1.00 0.00 C
|
| 445 |
+
ATOM 444 C CYS A 57 31.217 10.766 21.289 1.00 0.00 C
|
| 446 |
+
ATOM 445 CB CYS A 57 30.244 8.914 19.925 1.00 0.00 C
|
| 447 |
+
ATOM 446 O CYS A 57 30.595 11.827 21.373 1.00 0.00 O
|
| 448 |
+
ATOM 447 SG CYS A 57 29.907 8.287 18.264 1.00 0.00 S
|
| 449 |
+
ATOM 448 N THR A 58 31.838 10.232 22.329 1.00 0.00 N
|
| 450 |
+
ATOM 449 CA THR A 58 31.851 10.895 23.628 1.00 0.00 C
|
| 451 |
+
ATOM 450 C THR A 58 32.561 12.243 23.540 1.00 0.00 C
|
| 452 |
+
ATOM 451 CB THR A 58 32.534 10.021 24.696 1.00 0.00 C
|
| 453 |
+
ATOM 452 O THR A 58 32.095 13.234 24.106 1.00 0.00 O
|
| 454 |
+
ATOM 453 CG2 THR A 58 32.555 10.722 26.050 1.00 0.00 C
|
| 455 |
+
ATOM 454 OG1 THR A 58 31.820 8.785 24.821 1.00 0.00 O
|
| 456 |
+
ATOM 455 N GLN A 59 33.607 12.306 22.816 1.00 0.00 N
|
| 457 |
+
ATOM 456 CA GLN A 59 34.345 13.553 22.642 1.00 0.00 C
|
| 458 |
+
ATOM 457 C GLN A 59 33.512 14.585 21.886 1.00 0.00 C
|
| 459 |
+
ATOM 458 CB GLN A 59 35.661 13.300 21.905 1.00 0.00 C
|
| 460 |
+
ATOM 459 O GLN A 59 33.687 15.790 22.075 1.00 0.00 O
|
| 461 |
+
ATOM 460 CG GLN A 59 36.712 12.591 22.749 1.00 0.00 C
|
| 462 |
+
ATOM 461 CD GLN A 59 37.950 12.221 21.955 1.00 0.00 C
|
| 463 |
+
ATOM 462 NE2 GLN A 59 39.032 11.900 22.658 1.00 0.00 N
|
| 464 |
+
ATOM 463 OE1 GLN A 59 37.937 12.223 20.720 1.00 0.00 O
|
| 465 |
+
ATOM 464 N ALA A 60 32.643 14.051 21.069 1.00 0.00 N
|
| 466 |
+
ATOM 465 CA ALA A 60 31.786 14.938 20.286 1.00 0.00 C
|
| 467 |
+
ATOM 466 C ALA A 60 30.556 15.359 21.085 1.00 0.00 C
|
| 468 |
+
ATOM 467 CB ALA A 60 31.363 14.258 18.985 1.00 0.00 C
|
| 469 |
+
ATOM 468 O ALA A 60 29.712 16.109 20.589 1.00 0.00 O
|
| 470 |
+
ATOM 469 N GLY A 61 30.377 14.893 22.359 1.00 0.00 N
|
| 471 |
+
ATOM 470 CA GLY A 61 29.275 15.262 23.233 1.00 0.00 C
|
| 472 |
+
ATOM 471 C GLY A 61 28.077 14.341 23.104 1.00 0.00 C
|
| 473 |
+
ATOM 472 O GLY A 61 26.971 14.690 23.524 1.00 0.00 O
|
| 474 |
+
ATOM 473 N GLY A 62 28.249 13.215 22.513 1.00 0.00 N
|
| 475 |
+
ATOM 474 CA GLY A 62 27.203 12.214 22.371 1.00 0.00 C
|
| 476 |
+
ATOM 475 C GLY A 62 27.650 10.823 22.780 1.00 0.00 C
|
| 477 |
+
ATOM 476 O GLY A 62 28.520 10.671 23.639 1.00 0.00 O
|
| 478 |
+
ATOM 477 N GLN A 63 27.042 9.811 22.186 1.00 0.00 N
|
| 479 |
+
ATOM 478 CA GLN A 63 27.389 8.408 22.383 1.00 0.00 C
|
| 480 |
+
ATOM 479 C GLN A 63 27.196 7.608 21.097 1.00 0.00 C
|
| 481 |
+
ATOM 480 CB GLN A 63 26.554 7.801 23.510 1.00 0.00 C
|
| 482 |
+
ATOM 481 O GLN A 63 26.501 8.053 20.182 1.00 0.00 O
|
| 483 |
+
ATOM 482 CG GLN A 63 25.056 7.808 23.238 1.00 0.00 C
|
| 484 |
+
ATOM 483 CD GLN A 63 24.246 7.253 24.395 1.00 0.00 C
|
| 485 |
+
ATOM 484 NE2 GLN A 63 22.935 7.157 24.208 1.00 0.00 N
|
| 486 |
+
ATOM 485 OE1 GLN A 63 24.796 6.912 25.447 1.00 0.00 O
|
| 487 |
+
ATOM 486 N LEU A 64 27.832 6.507 21.013 1.00 0.00 N
|
| 488 |
+
ATOM 487 CA LEU A 64 27.606 5.593 19.898 1.00 0.00 C
|
| 489 |
+
ATOM 488 C LEU A 64 26.125 5.258 19.762 1.00 0.00 C
|
| 490 |
+
ATOM 489 CB LEU A 64 28.418 4.309 20.083 1.00 0.00 C
|
| 491 |
+
ATOM 490 O LEU A 64 25.414 5.150 20.765 1.00 0.00 O
|
| 492 |
+
ATOM 491 CG LEU A 64 28.692 3.491 18.821 1.00 0.00 C
|
| 493 |
+
ATOM 492 CD1 LEU A 64 29.567 4.286 17.855 1.00 0.00 C
|
| 494 |
+
ATOM 493 CD2 LEU A 64 29.350 2.162 19.177 1.00 0.00 C
|
| 495 |
+
ATOM 494 N ALA A 65 25.602 5.099 18.578 1.00 0.00 N
|
| 496 |
+
ATOM 495 CA ALA A 65 24.177 4.956 18.292 1.00 0.00 C
|
| 497 |
+
ATOM 496 C ALA A 65 23.574 3.792 19.072 1.00 0.00 C
|
| 498 |
+
ATOM 497 CB ALA A 65 23.951 4.763 16.795 1.00 0.00 C
|
| 499 |
+
ATOM 498 O ALA A 65 24.170 2.715 19.151 1.00 0.00 O
|
| 500 |
+
ATOM 499 N SER A 66 22.465 3.976 19.575 1.00 0.00 N
|
| 501 |
+
ATOM 500 CA SER A 66 21.742 3.002 20.387 1.00 0.00 C
|
| 502 |
+
ATOM 501 C SER A 66 20.253 3.004 20.057 1.00 0.00 C
|
| 503 |
+
ATOM 502 CB SER A 66 21.944 3.288 21.875 1.00 0.00 C
|
| 504 |
+
ATOM 503 O SER A 66 19.432 3.427 20.873 1.00 0.00 O
|
| 505 |
+
ATOM 504 OG SER A 66 21.633 4.639 22.174 1.00 0.00 O
|
| 506 |
+
ATOM 505 N PRO A 67 19.849 2.639 18.899 1.00 0.00 N
|
| 507 |
+
ATOM 506 CA PRO A 67 18.431 2.686 18.532 1.00 0.00 C
|
| 508 |
+
ATOM 507 C PRO A 67 17.542 1.926 19.513 1.00 0.00 C
|
| 509 |
+
ATOM 508 CB PRO A 67 18.403 2.030 17.149 1.00 0.00 C
|
| 510 |
+
ATOM 509 O PRO A 67 17.874 0.807 19.913 1.00 0.00 O
|
| 511 |
+
ATOM 510 CG PRO A 67 19.574 1.102 17.143 1.00 0.00 C
|
| 512 |
+
ATOM 511 CD PRO A 67 20.659 1.697 17.994 1.00 0.00 C
|
| 513 |
+
ATOM 512 N ARG A 68 16.399 2.479 19.868 1.00 0.00 N
|
| 514 |
+
ATOM 513 CA ARG A 68 15.515 1.927 20.890 1.00 0.00 C
|
| 515 |
+
ATOM 514 C ARG A 68 14.111 1.704 20.337 1.00 0.00 C
|
| 516 |
+
ATOM 515 CB ARG A 68 15.457 2.853 22.108 1.00 0.00 C
|
| 517 |
+
ATOM 516 O ARG A 68 13.173 1.453 21.095 1.00 0.00 O
|
| 518 |
+
ATOM 517 CG ARG A 68 16.795 3.033 22.808 1.00 0.00 C
|
| 519 |
+
ATOM 518 CD ARG A 68 16.680 3.955 24.014 1.00 0.00 C
|
| 520 |
+
ATOM 519 NE ARG A 68 17.936 4.032 24.755 1.00 0.00 N
|
| 521 |
+
ATOM 520 NH1 ARG A 68 16.953 3.900 26.841 1.00 0.00 N
|
| 522 |
+
ATOM 521 NH2 ARG A 68 19.230 4.081 26.651 1.00 0.00 N
|
| 523 |
+
ATOM 522 CZ ARG A 68 18.036 4.004 26.081 1.00 0.00 C
|
| 524 |
+
ATOM 523 N SER A 69 13.947 1.851 19.002 1.00 0.00 N
|
| 525 |
+
ATOM 524 CA SER A 69 12.693 1.619 18.292 1.00 0.00 C
|
| 526 |
+
ATOM 525 C SER A 69 12.937 1.359 16.809 1.00 0.00 C
|
| 527 |
+
ATOM 526 CB SER A 69 11.753 2.814 18.462 1.00 0.00 C
|
| 528 |
+
ATOM 527 O SER A 69 14.034 1.600 16.304 1.00 0.00 O
|
| 529 |
+
ATOM 528 OG SER A 69 12.250 3.947 17.771 1.00 0.00 O
|
| 530 |
+
ATOM 529 N ALA A 70 11.932 0.912 16.156 1.00 0.00 N
|
| 531 |
+
ATOM 530 CA ALA A 70 12.006 0.688 14.715 1.00 0.00 C
|
| 532 |
+
ATOM 531 C ALA A 70 12.282 1.992 13.972 1.00 0.00 C
|
| 533 |
+
ATOM 532 CB ALA A 70 10.714 0.054 14.207 1.00 0.00 C
|
| 534 |
+
ATOM 533 O ALA A 70 13.034 2.010 12.994 1.00 0.00 O
|
| 535 |
+
ATOM 534 N ALA A 71 11.678 3.078 14.482 1.00 0.00 N
|
| 536 |
+
ATOM 535 CA ALA A 71 11.877 4.383 13.858 1.00 0.00 C
|
| 537 |
+
ATOM 536 C ALA A 71 13.331 4.831 13.976 1.00 0.00 C
|
| 538 |
+
ATOM 537 CB ALA A 71 10.951 5.421 14.488 1.00 0.00 C
|
| 539 |
+
ATOM 538 O ALA A 71 13.911 5.341 13.014 1.00 0.00 O
|
| 540 |
+
ATOM 539 N GLU A 72 13.891 4.642 15.170 1.00 0.00 N
|
| 541 |
+
ATOM 540 CA GLU A 72 15.296 4.991 15.361 1.00 0.00 C
|
| 542 |
+
ATOM 541 C GLU A 72 16.205 4.110 14.510 1.00 0.00 C
|
| 543 |
+
ATOM 542 CB GLU A 72 15.682 4.875 16.838 1.00 0.00 C
|
| 544 |
+
ATOM 543 O GLU A 72 17.165 4.596 13.910 1.00 0.00 O
|
| 545 |
+
ATOM 544 CG GLU A 72 15.070 5.954 17.721 1.00 0.00 C
|
| 546 |
+
ATOM 545 CD GLU A 72 15.453 5.819 19.186 1.00 0.00 C
|
| 547 |
+
ATOM 546 OE1 GLU A 72 16.376 5.035 19.502 1.00 0.00 O
|
| 548 |
+
ATOM 547 OE2 GLU A 72 14.823 6.503 20.024 1.00 0.00 O
|
| 549 |
+
ATOM 548 N ASN A 73 15.932 2.824 14.403 1.00 0.00 N
|
| 550 |
+
ATOM 549 CA ASN A 73 16.716 1.916 13.574 1.00 0.00 C
|
| 551 |
+
ATOM 550 C ASN A 73 16.676 2.322 12.104 1.00 0.00 C
|
| 552 |
+
ATOM 551 CB ASN A 73 16.223 0.476 13.741 1.00 0.00 C
|
| 553 |
+
ATOM 552 O ASN A 73 17.700 2.293 11.419 1.00 0.00 O
|
| 554 |
+
ATOM 553 CG ASN A 73 17.221 -0.545 13.231 1.00 0.00 C
|
| 555 |
+
ATOM 554 ND2 ASN A 73 16.856 -1.252 12.169 1.00 0.00 N
|
| 556 |
+
ATOM 555 OD1 ASN A 73 18.311 -0.698 13.788 1.00 0.00 O
|
| 557 |
+
ATOM 556 N ALA A 74 15.468 2.729 11.672 1.00 0.00 N
|
| 558 |
+
ATOM 557 CA ALA A 74 15.289 3.146 10.284 1.00 0.00 C
|
| 559 |
+
ATOM 558 C ALA A 74 16.059 4.431 9.993 1.00 0.00 C
|
| 560 |
+
ATOM 559 CB ALA A 74 13.806 3.336 9.973 1.00 0.00 C
|
| 561 |
+
ATOM 560 O ALA A 74 16.678 4.564 8.935 1.00 0.00 O
|
| 562 |
+
ATOM 561 N ALA A 75 16.018 5.353 10.904 1.00 0.00 N
|
| 563 |
+
ATOM 562 CA ALA A 75 16.760 6.602 10.748 1.00 0.00 C
|
| 564 |
+
ATOM 563 C ALA A 75 18.262 6.344 10.683 1.00 0.00 C
|
| 565 |
+
ATOM 564 CB ALA A 75 16.437 7.559 11.893 1.00 0.00 C
|
| 566 |
+
ATOM 565 O ALA A 75 18.959 6.910 9.838 1.00 0.00 O
|
| 567 |
+
ATOM 566 N LEU A 76 18.748 5.478 11.608 1.00 0.00 N
|
| 568 |
+
ATOM 567 CA LEU A 76 20.159 5.106 11.607 1.00 0.00 C
|
| 569 |
+
ATOM 568 C LEU A 76 20.535 4.409 10.304 1.00 0.00 C
|
| 570 |
+
ATOM 569 CB LEU A 76 20.474 4.196 12.796 1.00 0.00 C
|
| 571 |
+
ATOM 570 O LEU A 76 21.595 4.680 9.734 1.00 0.00 O
|
| 572 |
+
ATOM 571 CG LEU A 76 21.899 3.645 12.868 1.00 0.00 C
|
| 573 |
+
ATOM 572 CD1 LEU A 76 22.906 4.786 12.941 1.00 0.00 C
|
| 574 |
+
ATOM 573 CD2 LEU A 76 22.052 2.714 14.066 1.00 0.00 C
|
| 575 |
+
ATOM 574 N GLN A 77 19.668 3.554 9.776 1.00 0.00 N
|
| 576 |
+
ATOM 575 CA GLN A 77 19.904 2.777 8.564 1.00 0.00 C
|
| 577 |
+
ATOM 576 C GLN A 77 20.135 3.688 7.362 1.00 0.00 C
|
| 578 |
+
ATOM 577 CB GLN A 77 18.728 1.837 8.291 1.00 0.00 C
|
| 579 |
+
ATOM 578 O GLN A 77 20.888 3.343 6.449 1.00 0.00 O
|
| 580 |
+
ATOM 579 CG GLN A 77 18.922 0.947 7.070 1.00 0.00 C
|
| 581 |
+
ATOM 580 CD GLN A 77 17.676 0.157 6.717 1.00 0.00 C
|
| 582 |
+
ATOM 581 NE2 GLN A 77 17.756 -0.628 5.648 1.00 0.00 N
|
| 583 |
+
ATOM 582 OE1 GLN A 77 16.652 0.248 7.400 1.00 0.00 O
|
| 584 |
+
ATOM 583 N GLN A 78 19.461 4.879 7.329 1.00 0.00 N
|
| 585 |
+
ATOM 584 CA GLN A 78 19.644 5.816 6.224 1.00 0.00 C
|
| 586 |
+
ATOM 585 C GLN A 78 21.098 6.268 6.123 1.00 0.00 C
|
| 587 |
+
ATOM 586 CB GLN A 78 18.727 7.029 6.392 1.00 0.00 C
|
| 588 |
+
ATOM 587 O GLN A 78 21.629 6.425 5.022 1.00 0.00 O
|
| 589 |
+
ATOM 588 CG GLN A 78 17.248 6.710 6.223 1.00 0.00 C
|
| 590 |
+
ATOM 589 CD GLN A 78 16.365 7.939 6.337 1.00 0.00 C
|
| 591 |
+
ATOM 590 NE2 GLN A 78 15.053 7.728 6.335 1.00 0.00 N
|
| 592 |
+
ATOM 591 OE1 GLN A 78 16.859 9.067 6.426 1.00 0.00 O
|
| 593 |
+
ATOM 592 N LEU A 79 21.738 6.448 7.255 1.00 0.00 N
|
| 594 |
+
ATOM 593 CA LEU A 79 23.130 6.884 7.267 1.00 0.00 C
|
| 595 |
+
ATOM 594 C LEU A 79 24.056 5.754 6.831 1.00 0.00 C
|
| 596 |
+
ATOM 595 CB LEU A 79 23.526 7.376 8.661 1.00 0.00 C
|
| 597 |
+
ATOM 596 O LEU A 79 25.020 5.985 6.096 1.00 0.00 O
|
| 598 |
+
ATOM 597 CG LEU A 79 22.813 8.631 9.167 1.00 0.00 C
|
| 599 |
+
ATOM 598 CD1 LEU A 79 23.150 8.879 10.633 1.00 0.00 C
|
| 600 |
+
ATOM 599 CD2 LEU A 79 23.188 9.839 8.315 1.00 0.00 C
|
| 601 |
+
ATOM 600 N VAL A 80 23.705 4.550 7.283 1.00 0.00 N
|
| 602 |
+
ATOM 601 CA VAL A 80 24.492 3.366 6.952 1.00 0.00 C
|
| 603 |
+
ATOM 602 C VAL A 80 24.387 3.078 5.456 1.00 0.00 C
|
| 604 |
+
ATOM 603 CB VAL A 80 24.035 2.135 7.765 1.00 0.00 C
|
| 605 |
+
ATOM 604 O VAL A 80 25.378 2.719 4.816 1.00 0.00 O
|
| 606 |
+
ATOM 605 CG1 VAL A 80 24.712 0.866 7.251 1.00 0.00 C
|
| 607 |
+
ATOM 606 CG2 VAL A 80 24.329 2.338 9.250 1.00 0.00 C
|
| 608 |
+
ATOM 607 N VAL A 81 23.231 3.242 4.855 1.00 0.00 N
|
| 609 |
+
ATOM 608 CA VAL A 81 23.003 3.042 3.428 1.00 0.00 C
|
| 610 |
+
ATOM 609 C VAL A 81 23.762 4.101 2.629 1.00 0.00 C
|
| 611 |
+
ATOM 610 CB VAL A 81 21.497 3.092 3.081 1.00 0.00 C
|
| 612 |
+
ATOM 611 O VAL A 81 24.416 3.785 1.633 1.00 0.00 O
|
| 613 |
+
ATOM 612 CG1 VAL A 81 21.295 3.174 1.569 1.00 0.00 C
|
| 614 |
+
ATOM 613 CG2 VAL A 81 20.780 1.872 3.655 1.00 0.00 C
|
| 615 |
+
ATOM 614 N ALA A 82 23.671 5.339 3.134 1.00 0.00 N
|
| 616 |
+
ATOM 615 CA ALA A 82 24.330 6.434 2.426 1.00 0.00 C
|
| 617 |
+
ATOM 616 C ALA A 82 25.837 6.212 2.356 1.00 0.00 C
|
| 618 |
+
ATOM 617 CB ALA A 82 24.022 7.768 3.103 1.00 0.00 C
|
| 619 |
+
ATOM 618 O ALA A 82 26.468 6.506 1.337 1.00 0.00 O
|
| 620 |
+
ATOM 619 N LYS A 83 26.396 5.622 3.426 1.00 0.00 N
|
| 621 |
+
ATOM 620 CA LYS A 83 27.834 5.383 3.489 1.00 0.00 C
|
| 622 |
+
ATOM 621 C LYS A 83 28.183 3.986 2.981 1.00 0.00 C
|
| 623 |
+
ATOM 622 CB LYS A 83 28.348 5.563 4.918 1.00 0.00 C
|
| 624 |
+
ATOM 623 O LYS A 83 29.358 3.658 2.806 1.00 0.00 O
|
| 625 |
+
ATOM 624 CG LYS A 83 28.339 7.006 5.402 1.00 0.00 C
|
| 626 |
+
ATOM 625 CD LYS A 83 29.329 7.863 4.623 1.00 0.00 C
|
| 627 |
+
ATOM 626 CE LYS A 83 29.347 9.299 5.130 1.00 0.00 C
|
| 628 |
+
ATOM 627 NZ LYS A 83 30.310 10.145 4.364 1.00 0.00 N
|
| 629 |
+
ATOM 628 N ASN A 84 27.154 3.198 2.719 1.00 0.00 N
|
| 630 |
+
ATOM 629 CA ASN A 84 27.314 1.819 2.269 1.00 0.00 C
|
| 631 |
+
ATOM 630 C ASN A 84 28.305 1.056 3.143 1.00 0.00 C
|
| 632 |
+
ATOM 631 CB ASN A 84 27.757 1.780 0.806 1.00 0.00 C
|
| 633 |
+
ATOM 632 O ASN A 84 29.226 0.417 2.632 1.00 0.00 O
|
| 634 |
+
ATOM 633 CG ASN A 84 27.636 0.398 0.195 1.00 0.00 C
|
| 635 |
+
ATOM 634 ND2 ASN A 84 28.521 0.084 -0.744 1.00 0.00 N
|
| 636 |
+
ATOM 635 OD1 ASN A 84 26.753 -0.382 0.564 1.00 0.00 O
|
| 637 |
+
ATOM 636 N GLU A 85 28.065 1.097 4.389 1.00 0.00 N
|
| 638 |
+
ATOM 637 CA GLU A 85 28.934 0.480 5.387 1.00 0.00 C
|
| 639 |
+
ATOM 638 C GLU A 85 28.150 0.107 6.643 1.00 0.00 C
|
| 640 |
+
ATOM 639 CB GLU A 85 30.090 1.416 5.747 1.00 0.00 C
|
| 641 |
+
ATOM 640 O GLU A 85 27.307 0.877 7.106 1.00 0.00 O
|
| 642 |
+
ATOM 641 CG GLU A 85 31.150 0.772 6.630 1.00 0.00 C
|
| 643 |
+
ATOM 642 CD GLU A 85 32.172 -0.036 5.846 1.00 0.00 C
|
| 644 |
+
ATOM 643 OE1 GLU A 85 32.376 0.246 4.644 1.00 0.00 O
|
| 645 |
+
ATOM 644 OE2 GLU A 85 32.774 -0.958 6.441 1.00 0.00 O
|
| 646 |
+
ATOM 645 N ALA A 86 28.476 -1.116 7.193 1.00 0.00 N
|
| 647 |
+
ATOM 646 CA ALA A 86 27.924 -1.467 8.499 1.00 0.00 C
|
| 648 |
+
ATOM 647 C ALA A 86 28.452 -0.535 9.586 1.00 0.00 C
|
| 649 |
+
ATOM 648 CB ALA A 86 28.250 -2.918 8.843 1.00 0.00 C
|
| 650 |
+
ATOM 649 O ALA A 86 29.556 0.001 9.471 1.00 0.00 O
|
| 651 |
+
ATOM 650 N ALA A 87 27.662 -0.325 10.631 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA ALA A 87 28.025 0.569 11.728 1.00 0.00 C
|
| 653 |
+
ATOM 652 C ALA A 87 27.927 -0.146 13.072 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB ALA A 87 27.133 1.808 11.721 1.00 0.00 C
|
| 655 |
+
ATOM 654 O ALA A 87 27.077 -1.020 13.257 1.00 0.00 O
|
| 656 |
+
ATOM 655 N PHE A 88 28.854 0.202 14.001 1.00 0.00 N
|
| 657 |
+
ATOM 656 CA PHE A 88 28.715 -0.279 15.370 1.00 0.00 C
|
| 658 |
+
ATOM 657 C PHE A 88 27.545 0.404 16.068 1.00 0.00 C
|
| 659 |
+
ATOM 658 CB PHE A 88 30.007 -0.042 16.158 1.00 0.00 C
|
| 660 |
+
ATOM 659 O PHE A 88 27.275 1.583 15.828 1.00 0.00 O
|
| 661 |
+
ATOM 660 CG PHE A 88 31.023 -1.141 16.000 1.00 0.00 C
|
| 662 |
+
ATOM 661 CD1 PHE A 88 30.687 -2.463 16.266 1.00 0.00 C
|
| 663 |
+
ATOM 662 CD2 PHE A 88 32.317 -0.850 15.585 1.00 0.00 C
|
| 664 |
+
ATOM 663 CE1 PHE A 88 31.626 -3.481 16.120 1.00 0.00 C
|
| 665 |
+
ATOM 664 CE2 PHE A 88 33.261 -1.863 15.438 1.00 0.00 C
|
| 666 |
+
ATOM 665 CZ PHE A 88 32.914 -3.177 15.707 1.00 0.00 C
|
| 667 |
+
ATOM 666 N LEU A 89 26.864 -0.359 16.950 1.00 0.00 N
|
| 668 |
+
ATOM 667 CA LEU A 89 25.902 0.136 17.928 1.00 0.00 C
|
| 669 |
+
ATOM 668 C LEU A 89 26.488 0.096 19.335 1.00 0.00 C
|
| 670 |
+
ATOM 669 CB LEU A 89 24.612 -0.686 17.876 1.00 0.00 C
|
| 671 |
+
ATOM 670 O LEU A 89 27.415 -0.671 19.604 1.00 0.00 O
|
| 672 |
+
ATOM 671 CG LEU A 89 23.922 -0.780 16.514 1.00 0.00 C
|
| 673 |
+
ATOM 672 CD1 LEU A 89 22.652 -1.618 16.619 1.00 0.00 C
|
| 674 |
+
ATOM 673 CD2 LEU A 89 23.608 0.612 15.976 1.00 0.00 C
|
| 675 |
+
ATOM 674 N SER A 90 25.964 0.816 20.285 1.00 0.00 N
|
| 676 |
+
ATOM 675 CA SER A 90 26.585 1.008 21.591 1.00 0.00 C
|
| 677 |
+
ATOM 676 C SER A 90 26.401 -0.220 22.476 1.00 0.00 C
|
| 678 |
+
ATOM 677 CB SER A 90 26.002 2.240 22.286 1.00 0.00 C
|
| 679 |
+
ATOM 678 O SER A 90 27.071 -0.359 23.502 1.00 0.00 O
|
| 680 |
+
ATOM 679 OG SER A 90 24.632 2.043 22.592 1.00 0.00 O
|
| 681 |
+
ATOM 680 N MET A 91 25.624 -1.111 22.073 1.00 0.00 N
|
| 682 |
+
ATOM 681 CA MET A 91 25.244 -2.245 22.909 1.00 0.00 C
|
| 683 |
+
ATOM 682 C MET A 91 26.311 -3.334 22.866 1.00 0.00 C
|
| 684 |
+
ATOM 683 CB MET A 91 23.896 -2.815 22.464 1.00 0.00 C
|
| 685 |
+
ATOM 684 O MET A 91 26.904 -3.588 21.816 1.00 0.00 O
|
| 686 |
+
ATOM 685 CG MET A 91 22.735 -1.848 22.635 1.00 0.00 C
|
| 687 |
+
ATOM 686 SD MET A 91 22.448 -0.823 21.140 1.00 0.00 S
|
| 688 |
+
ATOM 687 CE MET A 91 21.808 -2.085 20.005 1.00 0.00 C
|
| 689 |
+
ATOM 688 N THR A 92 26.455 -3.986 23.994 1.00 0.00 N
|
| 690 |
+
ATOM 689 CA THR A 92 27.413 -5.079 24.119 1.00 0.00 C
|
| 691 |
+
ATOM 690 C THR A 92 26.888 -6.154 25.067 1.00 0.00 C
|
| 692 |
+
ATOM 691 CB THR A 92 28.777 -4.570 24.620 1.00 0.00 C
|
| 693 |
+
ATOM 692 O THR A 92 26.008 -5.888 25.889 1.00 0.00 O
|
| 694 |
+
ATOM 693 CG2 THR A 92 29.198 -3.305 23.881 1.00 0.00 C
|
| 695 |
+
ATOM 694 OG1 THR A 92 28.688 -4.284 26.022 1.00 0.00 O
|
| 696 |
+
ATOM 695 N ASP A 93 27.499 -7.363 24.926 1.00 0.00 N
|
| 697 |
+
ATOM 696 CA ASP A 93 27.271 -8.419 25.907 1.00 0.00 C
|
| 698 |
+
ATOM 697 C ASP A 93 28.571 -8.814 26.602 1.00 0.00 C
|
| 699 |
+
ATOM 698 CB ASP A 93 26.638 -9.644 25.241 1.00 0.00 C
|
| 700 |
+
ATOM 699 O ASP A 93 28.754 -9.975 26.976 1.00 0.00 O
|
| 701 |
+
ATOM 700 CG ASP A 93 27.574 -10.338 24.265 1.00 0.00 C
|
| 702 |
+
ATOM 701 OD1 ASP A 93 28.585 -9.730 23.854 1.00 0.00 O
|
| 703 |
+
ATOM 702 OD2 ASP A 93 27.295 -11.502 23.906 1.00 0.00 O
|
| 704 |
+
ATOM 703 N SER A 94 29.474 -7.883 26.792 1.00 0.00 N
|
| 705 |
+
ATOM 704 CA SER A 94 30.789 -8.134 27.374 1.00 0.00 C
|
| 706 |
+
ATOM 705 C SER A 94 30.677 -8.533 28.842 1.00 0.00 C
|
| 707 |
+
ATOM 706 CB SER A 94 31.681 -6.899 27.239 1.00 0.00 C
|
| 708 |
+
ATOM 707 O SER A 94 31.482 -9.322 29.340 1.00 0.00 O
|
| 709 |
+
ATOM 708 OG SER A 94 31.984 -6.644 25.878 1.00 0.00 O
|
| 710 |
+
ATOM 709 N LYS A 95 29.659 -8.035 29.506 1.00 0.00 N
|
| 711 |
+
ATOM 710 CA LYS A 95 29.522 -8.343 30.927 1.00 0.00 C
|
| 712 |
+
ATOM 711 C LYS A 95 28.942 -9.739 31.134 1.00 0.00 C
|
| 713 |
+
ATOM 712 CB LYS A 95 28.640 -7.302 31.618 1.00 0.00 C
|
| 714 |
+
ATOM 713 O LYS A 95 29.427 -10.500 31.974 1.00 0.00 O
|
| 715 |
+
ATOM 714 CG LYS A 95 29.287 -5.931 31.749 1.00 0.00 C
|
| 716 |
+
ATOM 715 CD LYS A 95 28.419 -4.978 32.562 1.00 0.00 C
|
| 717 |
+
ATOM 716 CE LYS A 95 29.054 -3.599 32.673 1.00 0.00 C
|
| 718 |
+
ATOM 717 NZ LYS A 95 28.182 -2.647 33.425 1.00 0.00 N
|
| 719 |
+
ATOM 718 N THR A 96 27.876 -10.012 30.392 1.00 0.00 N
|
| 720 |
+
ATOM 719 CA THR A 96 27.215 -11.312 30.408 1.00 0.00 C
|
| 721 |
+
ATOM 720 C THR A 96 26.964 -11.809 28.987 1.00 0.00 C
|
| 722 |
+
ATOM 721 CB THR A 96 25.882 -11.253 31.177 1.00 0.00 C
|
| 723 |
+
ATOM 722 O THR A 96 26.162 -11.228 28.254 1.00 0.00 O
|
| 724 |
+
ATOM 723 CG2 THR A 96 25.290 -12.646 31.361 1.00 0.00 C
|
| 725 |
+
ATOM 724 OG1 THR A 96 26.106 -10.666 32.465 1.00 0.00 O
|
| 726 |
+
ATOM 725 N GLU A 97 27.580 -12.818 28.681 1.00 0.00 N
|
| 727 |
+
ATOM 726 CA GLU A 97 27.487 -13.389 27.341 1.00 0.00 C
|
| 728 |
+
ATOM 727 C GLU A 97 26.040 -13.701 26.972 1.00 0.00 C
|
| 729 |
+
ATOM 728 CB GLU A 97 28.342 -14.655 27.235 1.00 0.00 C
|
| 730 |
+
ATOM 729 O GLU A 97 25.344 -14.402 27.709 1.00 0.00 O
|
| 731 |
+
ATOM 730 CG GLU A 97 28.310 -15.306 25.861 1.00 0.00 C
|
| 732 |
+
ATOM 731 CD GLU A 97 28.979 -14.467 24.783 1.00 0.00 C
|
| 733 |
+
ATOM 732 OE1 GLU A 97 29.735 -13.531 25.126 1.00 0.00 O
|
| 734 |
+
ATOM 733 OE2 GLU A 97 28.743 -14.748 23.587 1.00 0.00 O
|
| 735 |
+
ATOM 734 N GLY A 98 25.674 -13.171 25.782 1.00 0.00 N
|
| 736 |
+
ATOM 735 CA GLY A 98 24.340 -13.437 25.267 1.00 0.00 C
|
| 737 |
+
ATOM 736 C GLY A 98 23.309 -12.425 25.730 1.00 0.00 C
|
| 738 |
+
ATOM 737 O GLY A 98 22.169 -12.433 25.258 1.00 0.00 O
|
| 739 |
+
ATOM 738 N LYS A 99 23.724 -11.706 26.665 1.00 0.00 N
|
| 740 |
+
ATOM 739 CA LYS A 99 22.837 -10.658 27.163 1.00 0.00 C
|
| 741 |
+
ATOM 740 C LYS A 99 23.346 -9.274 26.768 1.00 0.00 C
|
| 742 |
+
ATOM 741 CB LYS A 99 22.695 -10.750 28.682 1.00 0.00 C
|
| 743 |
+
ATOM 742 O LYS A 99 24.137 -8.668 27.493 1.00 0.00 O
|
| 744 |
+
ATOM 743 CG LYS A 99 21.629 -9.832 29.261 1.00 0.00 C
|
| 745 |
+
ATOM 744 CD LYS A 99 21.520 -9.985 30.773 1.00 0.00 C
|
| 746 |
+
ATOM 745 CE LYS A 99 20.468 -9.053 31.356 1.00 0.00 C
|
| 747 |
+
ATOM 746 NZ LYS A 99 20.371 -9.185 32.841 1.00 0.00 N
|
| 748 |
+
ATOM 747 N PHE A 100 22.831 -8.792 25.792 1.00 0.00 N
|
| 749 |
+
ATOM 748 CA PHE A 100 23.236 -7.483 25.294 1.00 0.00 C
|
| 750 |
+
ATOM 749 C PHE A 100 22.541 -6.370 26.069 1.00 0.00 C
|
| 751 |
+
ATOM 750 CB PHE A 100 22.925 -7.355 23.800 1.00 0.00 C
|
| 752 |
+
ATOM 751 O PHE A 100 21.333 -6.433 26.305 1.00 0.00 O
|
| 753 |
+
ATOM 752 CG PHE A 100 23.822 -8.183 22.920 1.00 0.00 C
|
| 754 |
+
ATOM 753 CD1 PHE A 100 25.007 -7.657 22.419 1.00 0.00 C
|
| 755 |
+
ATOM 754 CD2 PHE A 100 23.480 -9.489 22.594 1.00 0.00 C
|
| 756 |
+
ATOM 755 CE1 PHE A 100 25.838 -8.422 21.604 1.00 0.00 C
|
| 757 |
+
ATOM 756 CE2 PHE A 100 24.307 -10.260 21.780 1.00 0.00 C
|
| 758 |
+
ATOM 757 CZ PHE A 100 25.485 -9.723 21.286 1.00 0.00 C
|
| 759 |
+
ATOM 758 N THR A 101 23.274 -5.327 26.419 1.00 0.00 N
|
| 760 |
+
ATOM 759 CA THR A 101 22.741 -4.217 27.201 1.00 0.00 C
|
| 761 |
+
ATOM 760 C THR A 101 23.220 -2.882 26.640 1.00 0.00 C
|
| 762 |
+
ATOM 761 CB THR A 101 23.148 -4.331 28.682 1.00 0.00 C
|
| 763 |
+
ATOM 762 O THR A 101 24.233 -2.823 25.940 1.00 0.00 O
|
| 764 |
+
ATOM 763 CG2 THR A 101 22.617 -5.620 29.301 1.00 0.00 C
|
| 765 |
+
ATOM 764 OG1 THR A 101 24.577 -4.320 28.781 1.00 0.00 O
|
| 766 |
+
ATOM 765 N TYR A 102 22.460 -1.906 26.910 1.00 0.00 N
|
| 767 |
+
ATOM 766 CA TYR A 102 22.916 -0.544 26.655 1.00 0.00 C
|
| 768 |
+
ATOM 767 C TYR A 102 24.102 -0.190 27.544 1.00 0.00 C
|
| 769 |
+
ATOM 768 CB TYR A 102 21.777 0.455 26.882 1.00 0.00 C
|
| 770 |
+
ATOM 769 O TYR A 102 24.367 -0.873 28.537 1.00 0.00 O
|
| 771 |
+
ATOM 770 CG TYR A 102 20.655 0.333 25.880 1.00 0.00 C
|
| 772 |
+
ATOM 771 CD1 TYR A 102 20.811 0.783 24.571 1.00 0.00 C
|
| 773 |
+
ATOM 772 CD2 TYR A 102 19.435 -0.231 26.240 1.00 0.00 C
|
| 774 |
+
ATOM 773 CE1 TYR A 102 19.778 0.676 23.645 1.00 0.00 C
|
| 775 |
+
ATOM 774 CE2 TYR A 102 18.396 -0.344 25.323 1.00 0.00 C
|
| 776 |
+
ATOM 775 OH TYR A 102 17.552 0.001 23.117 1.00 0.00 O
|
| 777 |
+
ATOM 776 CZ TYR A 102 18.577 0.110 24.029 1.00 0.00 C
|
| 778 |
+
ATOM 777 N PRO A 103 24.774 0.910 27.134 1.00 0.00 N
|
| 779 |
+
ATOM 778 CA PRO A 103 25.926 1.296 27.951 1.00 0.00 C
|
| 780 |
+
ATOM 779 C PRO A 103 25.559 1.539 29.413 1.00 0.00 C
|
| 781 |
+
ATOM 780 CB PRO A 103 26.410 2.589 27.288 1.00 0.00 C
|
| 782 |
+
ATOM 781 O PRO A 103 26.390 1.340 30.303 1.00 0.00 O
|
| 783 |
+
ATOM 782 CG PRO A 103 26.042 2.441 25.847 1.00 0.00 C
|
| 784 |
+
ATOM 783 CD PRO A 103 24.740 1.697 25.763 1.00 0.00 C
|
| 785 |
+
ATOM 784 N THR A 104 24.292 1.913 29.746 1.00 0.00 N
|
| 786 |
+
ATOM 785 CA THR A 104 23.840 2.218 31.099 1.00 0.00 C
|
| 787 |
+
ATOM 786 C THR A 104 23.516 0.936 31.862 1.00 0.00 C
|
| 788 |
+
ATOM 787 CB THR A 104 22.602 3.135 31.081 1.00 0.00 C
|
| 789 |
+
ATOM 788 O THR A 104 23.183 0.981 33.047 1.00 0.00 O
|
| 790 |
+
ATOM 789 CG2 THR A 104 22.921 4.476 30.430 1.00 0.00 C
|
| 791 |
+
ATOM 790 OG1 THR A 104 21.553 2.495 30.345 1.00 0.00 O
|
| 792 |
+
ATOM 791 N GLY A 105 23.612 -0.174 31.176 1.00 0.00 N
|
| 793 |
+
ATOM 792 CA GLY A 105 23.351 -1.444 31.835 1.00 0.00 C
|
| 794 |
+
ATOM 793 C GLY A 105 21.920 -1.921 31.666 1.00 0.00 C
|
| 795 |
+
ATOM 794 O GLY A 105 21.590 -3.052 32.027 1.00 0.00 O
|
| 796 |
+
ATOM 795 N GLU A 106 21.047 -1.153 31.108 1.00 0.00 N
|
| 797 |
+
ATOM 796 CA GLU A 106 19.652 -1.508 30.862 1.00 0.00 C
|
| 798 |
+
ATOM 797 C GLU A 106 19.538 -2.589 29.792 1.00 0.00 C
|
| 799 |
+
ATOM 798 CB GLU A 106 18.847 -0.273 30.449 1.00 0.00 C
|
| 800 |
+
ATOM 799 O GLU A 106 20.289 -2.585 28.814 1.00 0.00 O
|
| 801 |
+
ATOM 800 CG GLU A 106 17.358 -0.536 30.284 1.00 0.00 C
|
| 802 |
+
ATOM 801 CD GLU A 106 16.619 0.602 29.599 1.00 0.00 C
|
| 803 |
+
ATOM 802 OE1 GLU A 106 17.183 1.715 29.494 1.00 0.00 O
|
| 804 |
+
ATOM 803 OE2 GLU A 106 15.468 0.380 29.164 1.00 0.00 O
|
| 805 |
+
ATOM 804 N SER A 107 18.578 -3.416 29.975 1.00 0.00 N
|
| 806 |
+
ATOM 805 CA SER A 107 18.271 -4.429 28.969 1.00 0.00 C
|
| 807 |
+
ATOM 806 C SER A 107 17.778 -3.790 27.675 1.00 0.00 C
|
| 808 |
+
ATOM 807 CB SER A 107 17.220 -5.407 29.496 1.00 0.00 C
|
| 809 |
+
ATOM 808 O SER A 107 17.199 -2.701 27.693 1.00 0.00 O
|
| 810 |
+
ATOM 809 OG SER A 107 17.708 -6.106 30.628 1.00 0.00 O
|
| 811 |
+
ATOM 810 N LEU A 108 18.012 -4.452 26.626 1.00 0.00 N
|
| 812 |
+
ATOM 811 CA LEU A 108 17.522 -3.961 25.342 1.00 0.00 C
|
| 813 |
+
ATOM 812 C LEU A 108 16.001 -3.837 25.352 1.00 0.00 C
|
| 814 |
+
ATOM 813 CB LEU A 108 17.962 -4.892 24.209 1.00 0.00 C
|
| 815 |
+
ATOM 814 O LEU A 108 15.302 -4.753 25.793 1.00 0.00 O
|
| 816 |
+
ATOM 815 CG LEU A 108 19.470 -5.047 24.007 1.00 0.00 C
|
| 817 |
+
ATOM 816 CD1 LEU A 108 19.754 -5.919 22.789 1.00 0.00 C
|
| 818 |
+
ATOM 817 CD2 LEU A 108 20.133 -3.682 23.859 1.00 0.00 C
|
| 819 |
+
ATOM 818 N VAL A 109 15.439 -2.765 24.845 1.00 0.00 N
|
| 820 |
+
ATOM 819 CA VAL A 109 14.004 -2.575 24.662 1.00 0.00 C
|
| 821 |
+
ATOM 820 C VAL A 109 13.634 -2.806 23.199 1.00 0.00 C
|
| 822 |
+
ATOM 821 CB VAL A 109 13.557 -1.164 25.108 1.00 0.00 C
|
| 823 |
+
ATOM 822 O VAL A 109 12.453 -2.916 22.860 1.00 0.00 O
|
| 824 |
+
ATOM 823 CG1 VAL A 109 13.803 -0.967 26.602 1.00 0.00 C
|
| 825 |
+
ATOM 824 CG2 VAL A 109 14.286 -0.093 24.298 1.00 0.00 C
|
| 826 |
+
ATOM 825 N TYR A 110 14.607 -2.834 22.419 1.00 0.00 N
|
| 827 |
+
ATOM 826 CA TYR A 110 14.448 -3.041 20.984 1.00 0.00 C
|
| 828 |
+
ATOM 827 C TYR A 110 15.633 -3.808 20.409 1.00 0.00 C
|
| 829 |
+
ATOM 828 CB TYR A 110 14.296 -1.698 20.261 1.00 0.00 C
|
| 830 |
+
ATOM 829 O TYR A 110 16.773 -3.619 20.841 1.00 0.00 O
|
| 831 |
+
ATOM 830 CG TYR A 110 14.263 -1.820 18.758 1.00 0.00 C
|
| 832 |
+
ATOM 831 CD1 TYR A 110 13.101 -2.212 18.096 1.00 0.00 C
|
| 833 |
+
ATOM 832 CD2 TYR A 110 15.393 -1.543 17.995 1.00 0.00 C
|
| 834 |
+
ATOM 833 CE1 TYR A 110 13.067 -2.327 16.710 1.00 0.00 C
|
| 835 |
+
ATOM 834 CE2 TYR A 110 15.369 -1.655 16.609 1.00 0.00 C
|
| 836 |
+
ATOM 835 OH TYR A 110 14.175 -2.157 14.603 1.00 0.00 O
|
| 837 |
+
ATOM 836 CZ TYR A 110 14.204 -2.046 15.976 1.00 0.00 C
|
| 838 |
+
ATOM 837 N SER A 111 15.310 -4.676 19.445 1.00 0.00 N
|
| 839 |
+
ATOM 838 CA SER A 111 16.343 -5.373 18.685 1.00 0.00 C
|
| 840 |
+
ATOM 839 C SER A 111 15.861 -5.713 17.279 1.00 0.00 C
|
| 841 |
+
ATOM 840 CB SER A 111 16.772 -6.650 19.408 1.00 0.00 C
|
| 842 |
+
ATOM 841 O SER A 111 14.656 -5.818 17.039 1.00 0.00 O
|
| 843 |
+
ATOM 842 OG SER A 111 15.710 -7.587 19.448 1.00 0.00 O
|
| 844 |
+
ATOM 843 N ASN A 112 16.797 -5.769 16.426 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA ASN A 112 16.505 -6.143 15.047 1.00 0.00 C
|
| 846 |
+
ATOM 845 C ASN A 112 17.553 -7.105 14.493 1.00 0.00 C
|
| 847 |
+
ATOM 846 CB ASN A 112 16.407 -4.899 14.162 1.00 0.00 C
|
| 848 |
+
ATOM 847 O ASN A 112 18.202 -6.811 13.487 1.00 0.00 O
|
| 849 |
+
ATOM 848 CG ASN A 112 15.629 -5.149 12.885 1.00 0.00 C
|
| 850 |
+
ATOM 849 ND2 ASN A 112 15.751 -4.239 11.927 1.00 0.00 N
|
| 851 |
+
ATOM 850 OD1 ASN A 112 14.922 -6.154 12.762 1.00 0.00 O
|
| 852 |
+
ATOM 851 N TRP A 113 17.711 -8.239 15.069 1.00 0.00 N
|
| 853 |
+
ATOM 852 CA TRP A 113 18.748 -9.209 14.731 1.00 0.00 C
|
| 854 |
+
ATOM 853 C TRP A 113 18.465 -9.859 13.381 1.00 0.00 C
|
| 855 |
+
ATOM 854 CB TRP A 113 18.854 -10.284 15.816 1.00 0.00 C
|
| 856 |
+
ATOM 855 O TRP A 113 17.312 -10.149 13.053 1.00 0.00 O
|
| 857 |
+
ATOM 856 CG TRP A 113 19.247 -9.753 17.163 1.00 0.00 C
|
| 858 |
+
ATOM 857 CD1 TRP A 113 18.479 -9.730 18.295 1.00 0.00 C
|
| 859 |
+
ATOM 858 CD2 TRP A 113 20.501 -9.164 17.516 1.00 0.00 C
|
| 860 |
+
ATOM 859 CE2 TRP A 113 20.426 -8.806 18.879 1.00 0.00 C
|
| 861 |
+
ATOM 860 CE3 TRP A 113 21.684 -8.904 16.809 1.00 0.00 C
|
| 862 |
+
ATOM 861 NE1 TRP A 113 19.184 -9.161 19.330 1.00 0.00 N
|
| 863 |
+
ATOM 862 CH2 TRP A 113 22.636 -7.958 18.838 1.00 0.00 C
|
| 864 |
+
ATOM 863 CZ2 TRP A 113 21.492 -8.201 19.552 1.00 0.00 C
|
| 865 |
+
ATOM 864 CZ3 TRP A 113 22.742 -8.303 17.481 1.00 0.00 C
|
| 866 |
+
ATOM 865 N ALA A 114 19.485 -10.087 12.665 1.00 0.00 N
|
| 867 |
+
ATOM 866 CA ALA A 114 19.375 -10.913 11.466 1.00 0.00 C
|
| 868 |
+
ATOM 867 C ALA A 114 19.099 -12.370 11.827 1.00 0.00 C
|
| 869 |
+
ATOM 868 CB ALA A 114 20.648 -10.807 10.628 1.00 0.00 C
|
| 870 |
+
ATOM 869 O ALA A 114 19.434 -12.817 12.926 1.00 0.00 O
|
| 871 |
+
ATOM 870 N PRO A 115 18.504 -13.069 10.886 1.00 0.00 N
|
| 872 |
+
ATOM 871 CA PRO A 115 18.299 -14.493 11.165 1.00 0.00 C
|
| 873 |
+
ATOM 872 C PRO A 115 19.593 -15.215 11.530 1.00 0.00 C
|
| 874 |
+
ATOM 873 CB PRO A 115 17.726 -15.030 9.850 1.00 0.00 C
|
| 875 |
+
ATOM 874 O PRO A 115 20.612 -15.042 10.857 1.00 0.00 O
|
| 876 |
+
ATOM 875 CG PRO A 115 17.083 -13.847 9.202 1.00 0.00 C
|
| 877 |
+
ATOM 876 CD PRO A 115 17.883 -12.623 9.543 1.00 0.00 C
|
| 878 |
+
ATOM 877 N GLY A 116 19.522 -15.989 12.548 1.00 0.00 N
|
| 879 |
+
ATOM 878 CA GLY A 116 20.679 -16.758 12.980 1.00 0.00 C
|
| 880 |
+
ATOM 879 C GLY A 116 21.595 -15.986 13.910 1.00 0.00 C
|
| 881 |
+
ATOM 880 O GLY A 116 22.609 -16.515 14.372 1.00 0.00 O
|
| 882 |
+
ATOM 881 N GLU A 117 21.391 -14.656 14.176 1.00 0.00 N
|
| 883 |
+
ATOM 882 CA GLU A 117 22.189 -13.815 15.062 1.00 0.00 C
|
| 884 |
+
ATOM 883 C GLU A 117 21.435 -13.503 16.353 1.00 0.00 C
|
| 885 |
+
ATOM 884 CB GLU A 117 22.587 -12.516 14.359 1.00 0.00 C
|
| 886 |
+
ATOM 885 O GLU A 117 20.203 -13.546 16.384 1.00 0.00 O
|
| 887 |
+
ATOM 886 CG GLU A 117 23.373 -12.730 13.073 1.00 0.00 C
|
| 888 |
+
ATOM 887 CD GLU A 117 24.741 -13.352 13.302 1.00 0.00 C
|
| 889 |
+
ATOM 888 OE1 GLU A 117 25.241 -13.314 14.450 1.00 0.00 O
|
| 890 |
+
ATOM 889 OE2 GLU A 117 25.319 -13.880 12.325 1.00 0.00 O
|
| 891 |
+
ATOM 890 N PRO A 118 22.117 -13.185 17.311 1.00 0.00 N
|
| 892 |
+
ATOM 891 CA PRO A 118 23.562 -13.257 17.545 1.00 0.00 C
|
| 893 |
+
ATOM 892 C PRO A 118 24.065 -14.691 17.693 1.00 0.00 C
|
| 894 |
+
ATOM 893 CB PRO A 118 23.748 -12.476 18.848 1.00 0.00 C
|
| 895 |
+
ATOM 894 O PRO A 118 23.348 -15.549 18.214 1.00 0.00 O
|
| 896 |
+
ATOM 895 CG PRO A 118 22.469 -12.672 19.596 1.00 0.00 C
|
| 897 |
+
ATOM 896 CD PRO A 118 21.348 -12.788 18.603 1.00 0.00 C
|
| 898 |
+
ATOM 897 N ASN A 119 25.250 -15.025 17.294 1.00 0.00 N
|
| 899 |
+
ATOM 898 CA ASN A 119 25.708 -16.409 17.323 1.00 0.00 C
|
| 900 |
+
ATOM 899 C ASN A 119 27.083 -16.532 17.975 1.00 0.00 C
|
| 901 |
+
ATOM 900 CB ASN A 119 25.736 -16.997 15.910 1.00 0.00 C
|
| 902 |
+
ATOM 901 O ASN A 119 27.627 -17.631 18.084 1.00 0.00 O
|
| 903 |
+
ATOM 902 CG ASN A 119 26.622 -16.207 14.968 1.00 0.00 C
|
| 904 |
+
ATOM 903 ND2 ASN A 119 26.587 -16.559 13.687 1.00 0.00 N
|
| 905 |
+
ATOM 904 OD1 ASN A 119 27.333 -15.291 15.386 1.00 0.00 O
|
| 906 |
+
ATOM 905 N ASP A 120 27.645 -15.542 18.335 1.00 0.00 N
|
| 907 |
+
ATOM 906 CA ASP A 120 28.948 -15.556 18.992 1.00 0.00 C
|
| 908 |
+
ATOM 907 C ASP A 120 29.972 -16.329 18.164 1.00 0.00 C
|
| 909 |
+
ATOM 908 CB ASP A 120 28.838 -16.162 20.392 1.00 0.00 C
|
| 910 |
+
ATOM 909 O ASP A 120 30.684 -17.186 18.692 1.00 0.00 O
|
| 911 |
+
ATOM 910 CG ASP A 120 30.019 -15.818 21.282 1.00 0.00 C
|
| 912 |
+
ATOM 911 OD1 ASP A 120 30.610 -14.728 21.120 1.00 0.00 O
|
| 913 |
+
ATOM 912 OD2 ASP A 120 30.366 -16.646 22.153 1.00 0.00 O
|
| 914 |
+
ATOM 913 N ASP A 121 30.058 -16.167 16.930 1.00 0.00 N
|
| 915 |
+
ATOM 914 CA ASP A 121 30.960 -16.907 16.052 1.00 0.00 C
|
| 916 |
+
ATOM 915 C ASP A 121 32.398 -16.837 16.558 1.00 0.00 C
|
| 917 |
+
ATOM 916 CB ASP A 121 30.878 -16.367 14.622 1.00 0.00 C
|
| 918 |
+
ATOM 917 O ASP A 121 32.938 -15.748 16.763 1.00 0.00 O
|
| 919 |
+
ATOM 918 CG ASP A 121 31.672 -17.198 13.629 1.00 0.00 C
|
| 920 |
+
ATOM 919 OD1 ASP A 121 31.932 -18.390 13.901 1.00 0.00 O
|
| 921 |
+
ATOM 920 OD2 ASP A 121 32.043 -16.655 12.566 1.00 0.00 O
|
| 922 |
+
ATOM 921 N GLY A 122 33.038 -18.020 16.884 1.00 0.00 N
|
| 923 |
+
ATOM 922 CA GLY A 122 34.404 -18.078 17.380 1.00 0.00 C
|
| 924 |
+
ATOM 923 C GLY A 122 34.533 -17.638 18.826 1.00 0.00 C
|
| 925 |
+
ATOM 924 O GLY A 122 35.645 -17.504 19.342 1.00 0.00 O
|
| 926 |
+
ATOM 925 N GLY A 123 33.403 -17.302 19.470 1.00 0.00 N
|
| 927 |
+
ATOM 926 CA GLY A 123 33.415 -16.973 20.887 1.00 0.00 C
|
| 928 |
+
ATOM 927 C GLY A 123 33.929 -15.574 21.171 1.00 0.00 C
|
| 929 |
+
ATOM 928 O GLY A 123 34.317 -15.267 22.300 1.00 0.00 O
|
| 930 |
+
ATOM 929 N SER A 124 33.948 -14.726 20.136 1.00 0.00 N
|
| 931 |
+
ATOM 930 CA SER A 124 34.618 -13.449 20.360 1.00 0.00 C
|
| 932 |
+
ATOM 931 C SER A 124 33.729 -12.279 19.953 1.00 0.00 C
|
| 933 |
+
ATOM 932 CB SER A 124 35.936 -13.392 19.587 1.00 0.00 C
|
| 934 |
+
ATOM 933 O SER A 124 34.180 -11.132 19.919 1.00 0.00 O
|
| 935 |
+
ATOM 934 OG SER A 124 35.711 -13.554 18.197 1.00 0.00 O
|
| 936 |
+
ATOM 935 N GLU A 125 32.528 -12.560 19.532 1.00 0.00 N
|
| 937 |
+
ATOM 936 CA GLU A 125 31.643 -11.501 19.052 1.00 0.00 C
|
| 938 |
+
ATOM 937 C GLU A 125 30.827 -10.903 20.194 1.00 0.00 C
|
| 939 |
+
ATOM 938 CB GLU A 125 30.711 -12.034 17.961 1.00 0.00 C
|
| 940 |
+
ATOM 939 O GLU A 125 29.751 -11.405 20.523 1.00 0.00 O
|
| 941 |
+
ATOM 940 CG GLU A 125 31.440 -12.584 16.743 1.00 0.00 C
|
| 942 |
+
ATOM 941 CD GLU A 125 30.501 -13.038 15.637 1.00 0.00 C
|
| 943 |
+
ATOM 942 OE1 GLU A 125 29.475 -13.688 15.939 1.00 0.00 O
|
| 944 |
+
ATOM 943 OE2 GLU A 125 30.797 -12.743 14.456 1.00 0.00 O
|
| 945 |
+
ATOM 944 N ASP A 126 31.266 -9.754 20.707 1.00 0.00 N
|
| 946 |
+
ATOM 945 CA ASP A 126 30.641 -9.151 21.881 1.00 0.00 C
|
| 947 |
+
ATOM 946 C ASP A 126 29.978 -7.822 21.528 1.00 0.00 C
|
| 948 |
+
ATOM 947 CB ASP A 126 31.672 -8.946 22.992 1.00 0.00 C
|
| 949 |
+
ATOM 948 O ASP A 126 29.280 -7.231 22.355 1.00 0.00 O
|
| 950 |
+
ATOM 949 CG ASP A 126 32.230 -10.251 23.532 1.00 0.00 C
|
| 951 |
+
ATOM 950 OD1 ASP A 126 31.480 -11.248 23.611 1.00 0.00 O
|
| 952 |
+
ATOM 951 OD2 ASP A 126 33.428 -10.282 23.886 1.00 0.00 O
|
| 953 |
+
ATOM 952 N CYS A 127 30.228 -7.291 20.438 1.00 0.00 N
|
| 954 |
+
ATOM 953 CA CYS A 127 29.689 -5.996 20.037 1.00 0.00 C
|
| 955 |
+
ATOM 954 C CYS A 127 28.600 -6.162 18.984 1.00 0.00 C
|
| 956 |
+
ATOM 955 CB CYS A 127 30.801 -5.096 19.498 1.00 0.00 C
|
| 957 |
+
ATOM 956 O CYS A 127 28.467 -7.231 18.386 1.00 0.00 O
|
| 958 |
+
ATOM 957 SG CYS A 127 31.954 -4.525 20.765 1.00 0.00 S
|
| 959 |
+
ATOM 958 N VAL A 128 27.831 -5.092 18.789 1.00 0.00 N
|
| 960 |
+
ATOM 959 CA VAL A 128 26.714 -5.147 17.852 1.00 0.00 C
|
| 961 |
+
ATOM 960 C VAL A 128 27.007 -4.254 16.648 1.00 0.00 C
|
| 962 |
+
ATOM 961 CB VAL A 128 25.389 -4.720 18.522 1.00 0.00 C
|
| 963 |
+
ATOM 962 O VAL A 128 27.521 -3.144 16.801 1.00 0.00 O
|
| 964 |
+
ATOM 963 CG1 VAL A 128 24.220 -4.868 17.550 1.00 0.00 C
|
| 965 |
+
ATOM 964 CG2 VAL A 128 25.143 -5.542 19.787 1.00 0.00 C
|
| 966 |
+
ATOM 965 N GLU A 129 26.626 -4.714 15.523 1.00 0.00 N
|
| 967 |
+
ATOM 966 CA GLU A 129 26.662 -3.894 14.317 1.00 0.00 C
|
| 968 |
+
ATOM 967 C GLU A 129 25.321 -3.919 13.590 1.00 0.00 C
|
| 969 |
+
ATOM 968 CB GLU A 129 27.778 -4.365 13.380 1.00 0.00 C
|
| 970 |
+
ATOM 969 O GLU A 129 24.545 -4.864 13.742 1.00 0.00 O
|
| 971 |
+
ATOM 970 CG GLU A 129 27.562 -5.765 12.824 1.00 0.00 C
|
| 972 |
+
ATOM 971 CD GLU A 129 28.667 -6.213 11.881 1.00 0.00 C
|
| 973 |
+
ATOM 972 OE1 GLU A 129 29.654 -5.463 11.703 1.00 0.00 O
|
| 974 |
+
ATOM 973 OE2 GLU A 129 28.546 -7.323 11.315 1.00 0.00 O
|
| 975 |
+
ATOM 974 N ILE A 130 25.050 -2.914 12.794 1.00 0.00 N
|
| 976 |
+
ATOM 975 CA ILE A 130 23.884 -2.826 11.921 1.00 0.00 C
|
| 977 |
+
ATOM 976 C ILE A 130 24.334 -2.789 10.462 1.00 0.00 C
|
| 978 |
+
ATOM 977 CB ILE A 130 23.025 -1.584 12.249 1.00 0.00 C
|
| 979 |
+
ATOM 978 O ILE A 130 25.250 -2.044 10.107 1.00 0.00 O
|
| 980 |
+
ATOM 979 CG1 ILE A 130 21.811 -1.512 11.315 1.00 0.00 C
|
| 981 |
+
ATOM 980 CG2 ILE A 130 23.866 -0.306 12.153 1.00 0.00 C
|
| 982 |
+
ATOM 981 CD1 ILE A 130 20.817 -0.416 11.676 1.00 0.00 C
|
| 983 |
+
ATOM 982 N PHE A 131 23.706 -3.556 9.620 1.00 0.00 N
|
| 984 |
+
ATOM 983 CA PHE A 131 23.983 -3.604 8.189 1.00 0.00 C
|
| 985 |
+
ATOM 984 C PHE A 131 23.130 -2.588 7.439 1.00 0.00 C
|
| 986 |
+
ATOM 985 CB PHE A 131 23.729 -5.011 7.639 1.00 0.00 C
|
| 987 |
+
ATOM 986 O PHE A 131 22.251 -1.953 8.026 1.00 0.00 O
|
| 988 |
+
ATOM 987 CG PHE A 131 24.676 -6.052 8.172 1.00 0.00 C
|
| 989 |
+
ATOM 988 CD1 PHE A 131 26.035 -5.985 7.888 1.00 0.00 C
|
| 990 |
+
ATOM 989 CD2 PHE A 131 24.208 -7.096 8.958 1.00 0.00 C
|
| 991 |
+
ATOM 990 CE1 PHE A 131 26.915 -6.947 8.381 1.00 0.00 C
|
| 992 |
+
ATOM 991 CE2 PHE A 131 25.080 -8.061 9.454 1.00 0.00 C
|
| 993 |
+
ATOM 992 CZ PHE A 131 26.433 -7.985 9.164 1.00 0.00 C
|
| 994 |
+
ATOM 993 N THR A 132 23.400 -2.558 6.150 1.00 0.00 N
|
| 995 |
+
ATOM 994 CA THR A 132 22.668 -1.638 5.288 1.00 0.00 C
|
| 996 |
+
ATOM 995 C THR A 132 21.211 -2.072 5.146 1.00 0.00 C
|
| 997 |
+
ATOM 996 CB THR A 132 23.316 -1.543 3.894 1.00 0.00 C
|
| 998 |
+
ATOM 997 O THR A 132 20.355 -1.274 4.762 1.00 0.00 O
|
| 999 |
+
ATOM 998 CG2 THR A 132 24.688 -0.882 3.969 1.00 0.00 C
|
| 1000 |
+
ATOM 999 OG1 THR A 132 23.461 -2.861 3.351 1.00 0.00 O
|
| 1001 |
+
ATOM 1000 N ASN A 133 20.923 -3.310 5.464 1.00 0.00 N
|
| 1002 |
+
ATOM 1001 CA ASN A 133 19.532 -3.744 5.392 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 C ASN A 133 18.797 -3.488 6.706 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 CB ASN A 133 19.451 -5.226 5.021 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 O ASN A 133 17.625 -3.841 6.845 1.00 0.00 O
|
| 1006 |
+
ATOM 1005 CG ASN A 133 20.075 -6.127 6.068 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 ND2 ASN A 133 20.037 -7.432 5.827 1.00 0.00 N
|
| 1008 |
+
ATOM 1007 OD1 ASN A 133 20.586 -5.654 7.087 1.00 0.00 O
|
| 1009 |
+
ATOM 1008 N GLY A 134 19.462 -2.923 7.701 1.00 0.00 N
|
| 1010 |
+
ATOM 1009 CA GLY A 134 18.847 -2.536 8.959 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 C GLY A 134 18.911 -3.623 10.015 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 O GLY A 134 18.520 -3.405 11.164 1.00 0.00 O
|
| 1013 |
+
ATOM 1012 N LYS A 135 19.381 -4.822 9.655 1.00 0.00 N
|
| 1014 |
+
ATOM 1013 CA LYS A 135 19.470 -5.944 10.585 1.00 0.00 C
|
| 1015 |
+
ATOM 1014 C LYS A 135 20.776 -5.902 11.373 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 CB LYS A 135 19.352 -7.273 9.837 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 O LYS A 135 21.768 -5.335 10.911 1.00 0.00 O
|
| 1018 |
+
ATOM 1017 CG LYS A 135 18.030 -7.456 9.105 1.00 0.00 C
|
| 1019 |
+
ATOM 1018 CD LYS A 135 16.859 -7.534 10.076 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 CE LYS A 135 15.553 -7.842 9.356 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 NZ LYS A 135 14.403 -7.924 10.304 1.00 0.00 N
|
| 1022 |
+
ATOM 1021 N TRP A 136 20.715 -6.512 12.581 1.00 0.00 N
|
| 1023 |
+
ATOM 1022 CA TRP A 136 21.851 -6.481 13.497 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 C TRP A 136 22.642 -7.783 13.427 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 CB TRP A 136 21.380 -6.231 14.932 1.00 0.00 C
|
| 1026 |
+
ATOM 1025 O TRP A 136 22.084 -8.841 13.128 1.00 0.00 O
|
| 1027 |
+
ATOM 1026 CG TRP A 136 20.705 -4.907 15.130 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 CD1 TRP A 136 20.484 -3.946 14.183 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 CD2 TRP A 136 20.169 -4.396 16.354 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 CE2 TRP A 136 19.637 -3.118 16.075 1.00 0.00 C
|
| 1031 |
+
ATOM 1030 CE3 TRP A 136 20.085 -4.896 17.659 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 NE1 TRP A 136 19.842 -2.867 14.746 1.00 0.00 N
|
| 1033 |
+
ATOM 1032 CH2 TRP A 136 18.960 -2.845 18.327 1.00 0.00 C
|
| 1034 |
+
ATOM 1033 CZ2 TRP A 136 19.028 -2.333 17.058 1.00 0.00 C
|
| 1035 |
+
ATOM 1034 CZ3 TRP A 136 19.479 -4.113 18.636 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 N ASN A 137 23.857 -7.638 13.696 1.00 0.00 N
|
| 1037 |
+
ATOM 1036 CA ASN A 137 24.790 -8.748 13.859 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 C ASN A 137 25.742 -8.511 15.028 1.00 0.00 C
|
| 1039 |
+
ATOM 1038 CB ASN A 137 25.581 -8.978 12.569 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 O ASN A 137 26.149 -7.376 15.283 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 CG ASN A 137 26.466 -10.206 12.638 1.00 0.00 C
|
| 1042 |
+
ATOM 1041 ND2 ASN A 137 27.717 -10.060 12.220 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 OD1 ASN A 137 26.028 -11.279 13.065 1.00 0.00 O
|
| 1044 |
+
ATOM 1043 N ASP A 138 26.072 -9.652 15.800 1.00 0.00 N
|
| 1045 |
+
ATOM 1044 CA ASP A 138 27.148 -9.484 16.771 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 C ASP A 138 28.515 -9.664 16.113 1.00 0.00 C
|
| 1047 |
+
ATOM 1046 CB ASP A 138 26.987 -10.472 17.927 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 O ASP A 138 28.697 -10.556 15.282 1.00 0.00 O
|
| 1049 |
+
ATOM 1048 CG ASP A 138 26.997 -11.922 17.474 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 OD1 ASP A 138 26.505 -12.217 16.363 1.00 0.00 O
|
| 1051 |
+
ATOM 1050 OD2 ASP A 138 27.497 -12.778 18.235 1.00 0.00 O
|
| 1052 |
+
ATOM 1051 N ARG A 139 29.417 -8.890 16.497 1.00 0.00 N
|
| 1053 |
+
ATOM 1052 CA ARG A 139 30.732 -8.824 15.867 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 C ARG A 139 31.830 -8.635 16.910 1.00 0.00 C
|
| 1055 |
+
ATOM 1054 CB ARG A 139 30.782 -7.688 14.843 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 O ARG A 139 31.558 -8.212 18.036 1.00 0.00 O
|
| 1057 |
+
ATOM 1056 CG ARG A 139 32.002 -7.728 13.937 1.00 0.00 C
|
| 1058 |
+
ATOM 1057 CD ARG A 139 31.938 -8.891 12.957 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 NE ARG A 139 33.125 -8.945 12.107 1.00 0.00 N
|
| 1060 |
+
ATOM 1059 NH1 ARG A 139 32.306 -10.598 10.715 1.00 0.00 N
|
| 1061 |
+
ATOM 1060 NH2 ARG A 139 34.394 -9.720 10.357 1.00 0.00 N
|
| 1062 |
+
ATOM 1061 CZ ARG A 139 33.272 -9.754 11.062 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 N ALA A 140 33.080 -9.070 16.468 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CA ALA A 140 34.229 -8.794 17.326 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 C ALA A 140 34.421 -7.291 17.517 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 CB ALA A 140 35.492 -9.419 16.742 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 O ALA A 140 34.369 -6.525 16.551 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 N CYS A 141 34.687 -6.874 18.669 1.00 0.00 N
|
| 1069 |
+
ATOM 1068 CA CYS A 141 34.742 -5.461 19.026 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 C CYS A 141 35.953 -4.786 18.395 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 CB CYS A 141 34.786 -5.294 20.544 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 O CYS A 141 36.006 -3.558 18.298 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 SG CYS A 141 33.314 -5.912 21.388 1.00 0.00 S
|
| 1074 |
+
ATOM 1073 N GLY A 142 36.923 -5.562 17.937 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA GLY A 142 38.141 -5.040 17.339 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C GLY A 142 38.004 -4.752 15.856 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 O GLY A 142 38.903 -4.170 15.246 1.00 0.00 O
|
| 1078 |
+
ATOM 1077 N GLU A 143 36.930 -5.184 15.258 1.00 0.00 N
|
| 1079 |
+
ATOM 1078 CA GLU A 143 36.664 -4.893 13.853 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 C GLU A 143 36.358 -3.413 13.644 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 CB GLU A 143 35.505 -5.749 13.335 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 O GLU A 143 35.980 -2.713 14.585 1.00 0.00 O
|
| 1083 |
+
ATOM 1082 CG GLU A 143 35.807 -7.241 13.306 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 CD GLU A 143 36.803 -7.631 12.227 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 OE1 GLU A 143 36.759 -7.047 11.120 1.00 0.00 O
|
| 1086 |
+
ATOM 1085 OE2 GLU A 143 37.635 -8.528 12.490 1.00 0.00 O
|
| 1087 |
+
ATOM 1086 N LYS A 144 36.581 -3.008 12.464 1.00 0.00 N
|
| 1088 |
+
ATOM 1087 CA LYS A 144 36.332 -1.606 12.144 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 C LYS A 144 34.971 -1.426 11.481 1.00 0.00 C
|
| 1090 |
+
ATOM 1089 CB LYS A 144 37.435 -1.059 11.236 1.00 0.00 C
|
| 1091 |
+
ATOM 1090 O LYS A 144 34.629 -2.154 10.546 1.00 0.00 O
|
| 1092 |
+
ATOM 1091 CG LYS A 144 38.816 -1.050 11.874 1.00 0.00 C
|
| 1093 |
+
ATOM 1092 CD LYS A 144 39.864 -0.472 10.931 1.00 0.00 C
|
| 1094 |
+
ATOM 1093 CE LYS A 144 41.257 -0.527 11.542 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 NZ LYS A 144 42.295 -0.005 10.603 1.00 0.00 N
|
| 1096 |
+
ATOM 1095 N ARG A 145 34.271 -0.514 12.002 1.00 0.00 N
|
| 1097 |
+
ATOM 1096 CA ARG A 145 32.937 -0.205 11.495 1.00 0.00 C
|
| 1098 |
+
ATOM 1097 C ARG A 145 32.685 1.298 11.496 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 CB ARG A 145 31.868 -0.917 12.326 1.00 0.00 C
|
| 1100 |
+
ATOM 1099 O ARG A 145 33.368 2.048 12.197 1.00 0.00 O
|
| 1101 |
+
ATOM 1100 CG ARG A 145 31.913 -2.432 12.221 1.00 0.00 C
|
| 1102 |
+
ATOM 1101 CD ARG A 145 31.565 -2.911 10.818 1.00 0.00 C
|
| 1103 |
+
ATOM 1102 NE ARG A 145 31.548 -4.369 10.735 1.00 0.00 N
|
| 1104 |
+
ATOM 1103 NH1 ARG A 145 33.781 -4.570 10.178 1.00 0.00 N
|
| 1105 |
+
ATOM 1104 NH2 ARG A 145 32.474 -6.441 10.384 1.00 0.00 N
|
| 1106 |
+
ATOM 1105 CZ ARG A 145 32.601 -5.124 10.432 1.00 0.00 C
|
| 1107 |
+
ATOM 1106 N LEU A 146 31.786 1.677 10.627 1.00 0.00 N
|
| 1108 |
+
ATOM 1107 CA LEU A 146 31.356 3.069 10.563 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 C LEU A 146 30.935 3.571 11.939 1.00 0.00 C
|
| 1110 |
+
ATOM 1109 CB LEU A 146 30.200 3.227 9.572 1.00 0.00 C
|
| 1111 |
+
ATOM 1110 O LEU A 146 30.273 2.852 12.692 1.00 0.00 O
|
| 1112 |
+
ATOM 1111 CG LEU A 146 29.616 4.634 9.431 1.00 0.00 C
|
| 1113 |
+
ATOM 1112 CD1 LEU A 146 30.612 5.554 8.733 1.00 0.00 C
|
| 1114 |
+
ATOM 1113 CD2 LEU A 146 28.295 4.591 8.670 1.00 0.00 C
|
| 1115 |
+
ATOM 1114 N VAL A 147 31.377 4.771 12.297 1.00 0.00 N
|
| 1116 |
+
ATOM 1115 CA VAL A 147 30.990 5.420 13.545 1.00 0.00 C
|
| 1117 |
+
ATOM 1116 C VAL A 147 29.764 6.299 13.312 1.00 0.00 C
|
| 1118 |
+
ATOM 1117 CB VAL A 147 32.146 6.262 14.129 1.00 0.00 C
|
| 1119 |
+
ATOM 1118 O VAL A 147 29.799 7.220 12.492 1.00 0.00 O
|
| 1120 |
+
ATOM 1119 CG1 VAL A 147 31.733 6.900 15.455 1.00 0.00 C
|
| 1121 |
+
ATOM 1120 CG2 VAL A 147 33.394 5.400 14.312 1.00 0.00 C
|
| 1122 |
+
ATOM 1121 N VAL A 148 28.700 5.971 13.929 1.00 0.00 N
|
| 1123 |
+
ATOM 1122 CA VAL A 148 27.499 6.800 13.970 1.00 0.00 C
|
| 1124 |
+
ATOM 1123 C VAL A 148 27.207 7.216 15.409 1.00 0.00 C
|
| 1125 |
+
ATOM 1124 CB VAL A 148 26.281 6.063 13.370 1.00 0.00 C
|
| 1126 |
+
ATOM 1125 O VAL A 148 27.039 6.366 16.285 1.00 0.00 O
|
| 1127 |
+
ATOM 1126 CG1 VAL A 148 25.041 6.955 13.402 1.00 0.00 C
|
| 1128 |
+
ATOM 1127 CG2 VAL A 148 26.581 5.612 11.941 1.00 0.00 C
|
| 1129 |
+
ATOM 1128 N CYS A 149 27.167 8.494 15.627 1.00 0.00 N
|
| 1130 |
+
ATOM 1129 CA CYS A 149 26.930 9.019 16.967 1.00 0.00 C
|
| 1131 |
+
ATOM 1130 C CYS A 149 25.478 9.453 17.134 1.00 0.00 C
|
| 1132 |
+
ATOM 1131 CB CYS A 149 27.859 10.198 17.254 1.00 0.00 C
|
| 1133 |
+
ATOM 1132 O CYS A 149 24.822 9.826 16.160 1.00 0.00 O
|
| 1134 |
+
ATOM 1133 SG CYS A 149 29.614 9.789 17.121 1.00 0.00 S
|
| 1135 |
+
ATOM 1134 N GLU A 150 24.997 9.272 18.265 1.00 0.00 N
|
| 1136 |
+
ATOM 1135 CA GLU A 150 23.681 9.806 18.600 1.00 0.00 C
|
| 1137 |
+
ATOM 1136 C GLU A 150 23.782 10.908 19.651 1.00 0.00 C
|
| 1138 |
+
ATOM 1137 CB GLU A 150 22.757 8.690 19.096 1.00 0.00 C
|
| 1139 |
+
ATOM 1138 O GLU A 150 24.654 10.864 20.522 1.00 0.00 O
|
| 1140 |
+
ATOM 1139 CG GLU A 150 23.137 8.140 20.463 1.00 0.00 C
|
| 1141 |
+
ATOM 1140 CD GLU A 150 22.196 7.053 20.956 1.00 0.00 C
|
| 1142 |
+
ATOM 1141 OE1 GLU A 150 21.578 6.359 20.116 1.00 0.00 O
|
| 1143 |
+
ATOM 1142 OE2 GLU A 150 22.075 6.893 22.191 1.00 0.00 O
|
| 1144 |
+
ATOM 1143 N PHE A 151 22.988 11.869 19.499 1.00 0.00 N
|
| 1145 |
+
ATOM 1144 CA PHE A 151 22.900 13.024 20.385 1.00 0.00 C
|
| 1146 |
+
ATOM 1145 C PHE A 151 21.480 13.196 20.909 1.00 0.00 C
|
| 1147 |
+
ATOM 1146 CB PHE A 151 23.350 14.295 19.659 1.00 0.00 C
|
| 1148 |
+
ATOM 1147 O PHE A 151 20.513 12.871 20.217 1.00 0.00 O
|
| 1149 |
+
ATOM 1148 CG PHE A 151 24.717 14.189 19.038 1.00 0.00 C
|
| 1150 |
+
ATOM 1149 CD1 PHE A 151 25.856 14.484 19.777 1.00 0.00 C
|
| 1151 |
+
ATOM 1150 CD2 PHE A 151 24.863 13.793 17.715 1.00 0.00 C
|
| 1152 |
+
ATOM 1151 CE1 PHE A 151 27.122 14.386 19.205 1.00 0.00 C
|
| 1153 |
+
ATOM 1152 CE2 PHE A 151 26.125 13.692 17.137 1.00 0.00 C
|
| 1154 |
+
ATOM 1153 CZ PHE A 151 27.253 13.991 17.883 1.00 0.00 C
|
| 1155 |
+
ATOM 1154 OXT PHE A 151 21.981 13.628 21.923 1.00 0.00 O
|
| 1156 |
+
TER 1155 PHE A 151
|
| 1157 |
+
CONECT 447 1133
|
| 1158 |
+
CONECT 957 1072
|
| 1159 |
+
CONECT 1072 957
|
| 1160 |
+
CONECT 1133 447
|
| 1161 |
+
END
|
2ggu/2ggu_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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|
2hb1/2hb1_ligand.mol2
ADDED
|
@@ -0,0 +1,50 @@
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+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
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###
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| 4 |
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| 5 |
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@<TRIPOS>MOLECULE
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| 6 |
+
2hb1_ligand
|
| 7 |
+
17 17 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 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 45.2050 12.9580 1.1080 C.2 1 512 0.0087
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| 14 |
+
2 C2 45.7690 13.3870 2.3300 C.2 1 512 0.0393
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| 15 |
+
3 S3 44.4110 14.2720 0.3820 S.3 1 512 -0.0433
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| 16 |
+
4 C4 44.7680 15.3960 1.6130 C.2 1 512 0.0786
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| 17 |
+
5 C5 45.5320 14.7580 2.6290 C.2 1 512 0.0981
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| 18 |
+
6 C6 44.3330 16.7240 1.5480 C.2 1 512 0.0529
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| 19 |
+
7 O7 43.6320 17.0320 0.4400 O.co2 1 512 -0.5709
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| 20 |
+
8 O8 46.0460 15.3500 3.8450 O.3 1 512 -0.3150
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| 21 |
+
9 C9 47.2700 16.0930 3.6600 C.3 1 512 0.1194
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| 22 |
+
10 C10 47.5730 16.9740 4.8740 C.2 1 512 0.0649
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| 23 |
+
11 O13 48.7260 17.6560 4.7940 O.co2 1 512 -0.5663
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| 24 |
+
12 O14 44.5590 17.5410 2.4090 O.co2 1 512 -0.5709
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| 25 |
+
13 O15 46.8560 17.0500 5.8220 O.co2 1 512 -0.5663
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| 26 |
+
14 BR19 46.7460 12.2290 3.4440 Br 1 512 -0.0693
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| 27 |
+
15 H1 45.2688 11.9508 0.6989 H 1 512 0.0841
|
| 28 |
+
16 H2 47.1709 16.7313 2.7696 H 1 512 0.0780
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| 29 |
+
17 H3 48.1000 15.3861 3.5139 H 1 512 0.0780
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| 30 |
+
@<TRIPOS>BOND
|
| 31 |
+
1 1 2 2
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| 32 |
+
2 1 3 1
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| 33 |
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3 2 5 1
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| 34 |
+
4 2 14 1
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| 35 |
+
5 3 4 1
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| 36 |
+
6 4 5 2
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| 37 |
+
7 4 6 1
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| 38 |
+
8 5 8 1
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| 39 |
+
9 6 7 ar
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| 40 |
+
10 6 12 ar
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| 41 |
+
11 8 9 1
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| 42 |
+
12 9 10 1
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| 43 |
+
13 10 11 ar
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| 44 |
+
14 10 13 ar
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| 45 |
+
15 1 15 1
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| 46 |
+
16 9 16 1
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| 47 |
+
17 9 17 1
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| 48 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 49 |
+
1 512 1
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| 50 |
+
|
2hb1/2hb1_ligand.sdf
ADDED
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@@ -0,0 +1,44 @@
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| 1 |
+
2hb1_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
19 19 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
45.2050 12.9580 1.1080 C 0 0 0 0 0
|
| 6 |
+
45.7690 13.3870 2.3300 C 0 0 0 0 0
|
| 7 |
+
44.4110 14.2720 0.3820 S 0 0 0 0 0
|
| 8 |
+
44.7680 15.3960 1.6130 C 0 0 0 0 0
|
| 9 |
+
45.5320 14.7580 2.6290 C 0 0 0 0 0
|
| 10 |
+
44.3330 16.7240 1.5480 C 0 0 0 0 0
|
| 11 |
+
43.6320 17.0320 0.4400 O 0 0 0 0 0
|
| 12 |
+
46.0460 15.3500 3.8450 O 0 0 0 0 0
|
| 13 |
+
47.2700 16.0930 3.6600 C 0 0 0 0 0
|
| 14 |
+
47.5730 16.9740 4.8740 C 0 0 0 0 0
|
| 15 |
+
48.7260 17.6560 4.7940 O 0 0 0 0 0
|
| 16 |
+
44.5590 17.5410 2.4090 O 0 0 0 0 0
|
| 17 |
+
46.8560 17.0500 5.8220 O 0 0 0 0 0
|
| 18 |
+
46.7460 12.2290 3.4440 Br 0 0 0 0 0
|
| 19 |
+
45.2689 11.9498 0.6986 H 0 0 0 0 0
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| 20 |
+
43.5602 16.2544 -0.1183 H 0 0 0 0 0
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| 21 |
+
47.1588 16.7334 2.7850 H 0 0 0 0 0
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| 22 |
+
48.0894 15.3860 3.5306 H 0 0 0 0 0
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| 23 |
+
49.1547 17.4605 3.9576 H 0 0 0 0 0
|
| 24 |
+
1 2 4 0 0 0
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| 25 |
+
1 3 4 0 0 0
|
| 26 |
+
2 5 4 0 0 0
|
| 27 |
+
2 14 1 0 0 0
|
| 28 |
+
3 4 4 0 0 0
|
| 29 |
+
4 5 4 0 0 0
|
| 30 |
+
4 6 1 0 0 0
|
| 31 |
+
5 8 1 0 0 0
|
| 32 |
+
6 7 1 0 0 0
|
| 33 |
+
6 12 2 0 0 0
|
| 34 |
+
8 9 1 0 0 0
|
| 35 |
+
9 10 1 0 0 0
|
| 36 |
+
10 11 1 0 0 0
|
| 37 |
+
10 13 2 0 0 0
|
| 38 |
+
1 15 1 0 0 0
|
| 39 |
+
7 16 1 0 0 0
|
| 40 |
+
9 17 1 0 0 0
|
| 41 |
+
9 18 1 0 0 0
|
| 42 |
+
11 19 1 0 0 0
|
| 43 |
+
M END
|
| 44 |
+
$$$$
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2hb1/2hb1_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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2hb1/2hb1_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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2i4j/2i4j_ligand.mol2
ADDED
|
@@ -0,0 +1,154 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:56 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2i4j_ligand
|
| 7 |
+
68 70 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CAB 20.8460 20.1950 21.2420 C.3 1 DRJ -0.0628
|
| 14 |
+
2 CAO 21.1950 19.3430 20.0180 C.3 1 DRJ -0.0179
|
| 15 |
+
3 CBG 19.9780 18.6660 19.3810 C.3 1 DRJ 0.1310
|
| 16 |
+
4 CAZ 19.3140 17.7690 20.4310 C.2 1 DRJ 0.0806
|
| 17 |
+
5 OAE 20.0500 16.9290 20.9940 O.co2 1 DRJ -0.5447
|
| 18 |
+
6 OAD 18.0950 17.9350 20.6490 O.co2 1 DRJ -0.5447
|
| 19 |
+
7 CAC 18.9850 19.7150 18.8690 C.3 1 DRJ -0.0269
|
| 20 |
+
8 OAX 20.4570 17.8710 18.2870 O.3 1 DRJ -0.3121
|
| 21 |
+
9 CBB 19.5840 17.2500 17.4440 C.ar 1 DRJ 0.0839
|
| 22 |
+
10 CAK 18.3590 16.7520 17.8890 C.ar 1 DRJ -0.0397
|
| 23 |
+
11 CAI 17.4790 16.1500 16.9980 C.ar 1 DRJ -0.0687
|
| 24 |
+
12 CAJ 19.9300 17.1230 16.1030 C.ar 1 DRJ -0.0397
|
| 25 |
+
13 CAH 19.0500 16.5210 15.2060 C.ar 1 DRJ -0.0687
|
| 26 |
+
14 CBA 17.8220 16.0450 15.6510 C.ar 1 DRJ -0.0517
|
| 27 |
+
15 CAT 16.8100 15.5160 14.6370 C.3 1 DRJ -0.0030
|
| 28 |
+
16 CAV 15.8270 16.6310 14.2680 C.3 1 DRJ 0.0464
|
| 29 |
+
17 NBF 15.2460 16.3560 12.9500 N.pl3 1 DRJ -0.2485
|
| 30 |
+
18 CAU 13.9130 15.7340 12.8380 C.3 1 DRJ 0.0385
|
| 31 |
+
19 CAS 13.5730 14.9680 14.1190 C.3 1 DRJ -0.0318
|
| 32 |
+
20 CAR 12.1800 14.3320 14.0800 C.3 1 DRJ -0.0512
|
| 33 |
+
21 CAQ 11.8140 13.8120 15.4750 C.3 1 DRJ -0.0530
|
| 34 |
+
22 CAP 10.3230 13.4700 15.5750 C.3 1 DRJ -0.0533
|
| 35 |
+
23 CAN 9.9320 13.2980 17.0470 C.3 1 DRJ -0.0559
|
| 36 |
+
24 CAA 8.5590 12.6350 17.1800 C.3 1 DRJ -0.0653
|
| 37 |
+
25 CBC 15.9860 16.6510 11.8880 C.2 1 DRJ 0.2790
|
| 38 |
+
26 OAY 17.2570 17.1370 11.9940 O.3 1 DRJ -0.1975
|
| 39 |
+
27 CBE 17.7260 17.2810 10.7210 C.ar 1 DRJ 0.1385
|
| 40 |
+
28 CAM 18.9350 17.7280 10.2130 C.ar 1 DRJ -0.0329
|
| 41 |
+
29 CAG 19.1360 17.7740 8.8310 C.ar 1 DRJ -0.0763
|
| 42 |
+
30 CAF 18.1210 17.3710 7.9770 C.ar 1 DRJ -0.0792
|
| 43 |
+
31 CAL 16.9030 16.9200 8.4950 C.ar 1 DRJ -0.0662
|
| 44 |
+
32 CBD 16.7020 16.8730 9.8640 C.ar 1 DRJ 0.0267
|
| 45 |
+
33 NAW 15.6620 16.4970 10.6100 N.2 1 DRJ -0.2971
|
| 46 |
+
34 H1 21.7628 20.6488 21.6463 H 1 DRJ 0.0230
|
| 47 |
+
35 H2 20.3816 19.5598 22.0106 H 1 DRJ 0.0230
|
| 48 |
+
36 H3 20.1430 20.9884 20.9482 H 1 DRJ 0.0230
|
| 49 |
+
37 H4 21.9057 18.5626 20.3276 H 1 DRJ 0.0286
|
| 50 |
+
38 H5 21.6671 19.9912 19.2651 H 1 DRJ 0.0286
|
| 51 |
+
39 H6 18.1193 19.2099 18.4158 H 1 DRJ 0.0253
|
| 52 |
+
40 H7 19.4762 20.3478 18.1152 H 1 DRJ 0.0253
|
| 53 |
+
41 H8 18.6466 20.3401 19.7085 H 1 DRJ 0.0253
|
| 54 |
+
42 H9 18.0921 16.8352 18.9363 H 1 DRJ 0.0525
|
| 55 |
+
43 H10 16.5291 15.7634 17.3491 H 1 DRJ 0.0530
|
| 56 |
+
44 H11 20.8873 17.4935 15.7545 H 1 DRJ 0.0525
|
| 57 |
+
45 H12 19.3229 16.4238 14.1614 H 1 DRJ 0.0530
|
| 58 |
+
46 H13 16.2585 14.6713 15.0757 H 1 DRJ 0.0425
|
| 59 |
+
47 H14 17.3385 15.1791 13.7330 H 1 DRJ 0.0425
|
| 60 |
+
48 H15 16.3584 17.5937 14.2405 H 1 DRJ 0.0552
|
| 61 |
+
49 H16 15.0251 16.6761 15.0196 H 1 DRJ 0.0552
|
| 62 |
+
50 H17 13.9084 15.0372 11.9869 H 1 DRJ 0.0531
|
| 63 |
+
51 H18 13.1595 16.5184 12.6738 H 1 DRJ 0.0531
|
| 64 |
+
52 H19 13.6165 15.6663 14.9678 H 1 DRJ 0.0285
|
| 65 |
+
53 H20 14.3187 14.1718 14.2605 H 1 DRJ 0.0285
|
| 66 |
+
54 H21 12.1791 13.4956 13.3655 H 1 DRJ 0.0266
|
| 67 |
+
55 H22 11.4424 15.0846 13.7645 H 1 DRJ 0.0266
|
| 68 |
+
56 H23 12.0536 14.5860 16.2190 H 1 DRJ 0.0265
|
| 69 |
+
57 H24 12.4029 12.9069 15.6847 H 1 DRJ 0.0265
|
| 70 |
+
58 H25 10.1249 12.5341 15.0320 H 1 DRJ 0.0265
|
| 71 |
+
59 H26 9.7303 14.2837 15.1316 H 1 DRJ 0.0265
|
| 72 |
+
60 H27 9.9013 14.2867 17.5282 H 1 DRJ 0.0263
|
| 73 |
+
61 H28 10.6839 12.6699 17.5472 H 1 DRJ 0.0263
|
| 74 |
+
62 H29 8.3065 12.5253 18.2450 H 1 DRJ 0.0230
|
| 75 |
+
63 H30 8.5831 11.6432 16.7048 H 1 DRJ 0.0230
|
| 76 |
+
64 H31 7.8006 13.2600 16.6859 H 1 DRJ 0.0230
|
| 77 |
+
65 H32 19.7240 18.0417 10.8869 H 1 DRJ 0.0551
|
| 78 |
+
66 H33 20.0803 18.1228 8.4289 H 1 DRJ 0.0520
|
| 79 |
+
67 H34 18.2721 17.4056 6.9041 H 1 DRJ 0.0520
|
| 80 |
+
68 H35 16.1132 16.6060 7.8222 H 1 DRJ 0.0523
|
| 81 |
+
@<TRIPOS>BOND
|
| 82 |
+
1 1 2 1
|
| 83 |
+
2 2 3 1
|
| 84 |
+
3 3 4 1
|
| 85 |
+
4 3 7 1
|
| 86 |
+
5 3 8 1
|
| 87 |
+
6 4 5 ar
|
| 88 |
+
7 4 6 ar
|
| 89 |
+
8 8 9 1
|
| 90 |
+
9 9 10 ar
|
| 91 |
+
10 9 12 ar
|
| 92 |
+
11 10 11 ar
|
| 93 |
+
12 11 14 ar
|
| 94 |
+
13 12 13 ar
|
| 95 |
+
14 13 14 ar
|
| 96 |
+
15 14 15 1
|
| 97 |
+
16 15 16 1
|
| 98 |
+
17 16 17 1
|
| 99 |
+
18 17 18 1
|
| 100 |
+
19 17 25 1
|
| 101 |
+
20 18 19 1
|
| 102 |
+
21 19 20 1
|
| 103 |
+
22 20 21 1
|
| 104 |
+
23 21 22 1
|
| 105 |
+
24 22 23 1
|
| 106 |
+
25 23 24 1
|
| 107 |
+
26 25 26 1
|
| 108 |
+
27 25 33 2
|
| 109 |
+
28 26 27 1
|
| 110 |
+
29 27 28 ar
|
| 111 |
+
30 27 32 ar
|
| 112 |
+
31 28 29 ar
|
| 113 |
+
32 29 30 ar
|
| 114 |
+
33 30 31 ar
|
| 115 |
+
34 31 32 ar
|
| 116 |
+
35 32 33 1
|
| 117 |
+
36 1 34 1
|
| 118 |
+
37 1 35 1
|
| 119 |
+
38 1 36 1
|
| 120 |
+
39 2 37 1
|
| 121 |
+
40 2 38 1
|
| 122 |
+
41 7 39 1
|
| 123 |
+
42 7 40 1
|
| 124 |
+
43 7 41 1
|
| 125 |
+
44 10 42 1
|
| 126 |
+
45 11 43 1
|
| 127 |
+
46 12 44 1
|
| 128 |
+
47 13 45 1
|
| 129 |
+
48 15 46 1
|
| 130 |
+
49 15 47 1
|
| 131 |
+
50 16 48 1
|
| 132 |
+
51 16 49 1
|
| 133 |
+
52 18 50 1
|
| 134 |
+
53 18 51 1
|
| 135 |
+
54 19 52 1
|
| 136 |
+
55 19 53 1
|
| 137 |
+
56 20 54 1
|
| 138 |
+
57 20 55 1
|
| 139 |
+
58 21 56 1
|
| 140 |
+
59 21 57 1
|
| 141 |
+
60 22 58 1
|
| 142 |
+
61 22 59 1
|
| 143 |
+
62 23 60 1
|
| 144 |
+
63 23 61 1
|
| 145 |
+
64 24 62 1
|
| 146 |
+
65 24 63 1
|
| 147 |
+
66 24 64 1
|
| 148 |
+
67 28 65 1
|
| 149 |
+
68 29 66 1
|
| 150 |
+
69 30 67 1
|
| 151 |
+
70 31 68 1
|
| 152 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 153 |
+
1 DRJ 1
|
| 154 |
+
|