Add batch 163
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1aid/1aid_ligand.mol2 +133 -0
- 1aid/1aid_ligand.sdf +123 -0
- 1aid/1aid_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1aid/1aid_protein_processed_fix.pdb +0 -0
- 1aku/1aku_ligand.mol2 +122 -0
- 1aku/1aku_ligand.sdf +116 -0
- 1aku/1aku_protein_esmfold_aligned_tr_fix.pdb +1104 -0
- 1aku/1aku_protein_processed_fix.pdb +0 -0
- 1c8l/1c8l_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1c8l/1c8l_protein_processed_fix.pdb +0 -0
- 1ggd/1ggd_ligand.mol2 +112 -0
- 1ggd/1ggd_ligand.sdf +102 -0
- 1ggd/1ggd_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ggd/1ggd_protein_processed_fix.pdb +0 -0
- 1hdt/1hdt_ligand.mol2 +167 -0
- 1hdt/1hdt_ligand.sdf +157 -0
- 1hdt/1hdt_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1hdt/1hdt_protein_processed_fix.pdb +0 -0
- 1hmr/1hmr_ligand.mol2 +125 -0
- 1hmr/1hmr_ligand.sdf +117 -0
- 1hmr/1hmr_protein_esmfold_aligned_tr_fix.pdb +1032 -0
- 1hmr/1hmr_protein_processed_fix.pdb +0 -0
- 1o3e/1o3e_ligand.mol2 +105 -0
- 1o3e/1o3e_ligand.sdf +91 -0
- 1o3e/1o3e_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1o3e/1o3e_protein_processed_fix.pdb +0 -0
- 1u6q/1u6q_ligand.mol2 +101 -0
- 1u6q/1u6q_ligand.sdf +89 -0
- 1u6q/1u6q_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1u6q/1u6q_protein_processed_fix.pdb +0 -0
- 1zkl/1zkl_ligand.mol2 +77 -0
- 1zkl/1zkl_ligand.sdf +65 -0
- 1zkl/1zkl_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1zkl/1zkl_protein_processed_fix.pdb +0 -0
- 2llq/2llq_ligand.mol2 +667 -0
- 2llq/2llq_ligand.sdf +653 -0
- 2llq/2llq_protein_esmfold_aligned_tr_fix.pdb +543 -0
- 2llq/2llq_protein_processed_fix.pdb +1044 -0
- 2mc1/2mc1_ligand.mol2 +411 -0
- 2mc1/2mc1_ligand.sdf +417 -0
- 2mc1/2mc1_protein_esmfold_aligned_tr_fix.pdb +871 -0
- 2mc1/2mc1_protein_processed_fix.pdb +0 -0
- 2ooz/2ooz_ligand.mol2 +50 -0
- 2ooz/2ooz_ligand.sdf +40 -0
- 2ooz/2ooz_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2ooz/2ooz_protein_processed_fix.pdb +0 -0
- 2p94/2p94_ligand.mol2 +140 -0
- 2p94/2p94_ligand.sdf +128 -0
- 2p94/2p94_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2p94/2p94_protein_processed_fix.pdb +0 -0
1aid/1aid_ligand.mol2
ADDED
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@@ -0,0 +1,133 @@
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1aid_ligand
|
| 7 |
+
57 60 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 63.8400 38.1860 0.2080 N.4 1 THK 0.2342
|
| 14 |
+
2 C2 64.9660 37.9320 1.1280 C.3 1 THK -0.0370
|
| 15 |
+
3 C3 64.4870 37.5930 2.5450 C.3 1 THK -0.0076
|
| 16 |
+
4 C4 63.4750 38.6190 3.0900 C.3 1 THK 0.0648
|
| 17 |
+
5 O19 64.0940 39.9020 3.1010 O.3 1 THK -0.4238
|
| 18 |
+
6 C5 62.2980 38.6900 2.1020 C.3 1 THK -0.0076
|
| 19 |
+
7 C6 62.7860 39.0910 0.7070 C.3 1 THK -0.0370
|
| 20 |
+
8 C7 64.2990 38.7080 -1.0960 C.3 1 THK -0.0327
|
| 21 |
+
9 C8 65.1080 37.6800 -1.8950 C.3 1 THK -0.0185
|
| 22 |
+
10 C9 66.1910 38.4350 -2.6840 C.3 1 THK -0.0504
|
| 23 |
+
11 C10 66.4920 37.7880 -4.0510 C.3 1 THK 0.0487
|
| 24 |
+
12 C12 65.3550 37.8840 -4.9100 C.ar 1 THK -0.0330
|
| 25 |
+
13 C13 64.9660 39.1330 -5.4240 C.ar 1 THK -0.0390
|
| 26 |
+
14 C14 63.7880 39.2780 -6.1630 C.ar 1 THK 0.0034
|
| 27 |
+
15 C15 62.9840 38.1650 -6.4090 C.ar 1 THK 0.1668
|
| 28 |
+
16 F18 61.8000 38.3040 -7.0750 F 1 THK -0.1556
|
| 29 |
+
17 C16 63.3860 36.9110 -5.9410 C.ar 1 THK 0.0034
|
| 30 |
+
18 C17 64.5670 36.7620 -5.2050 C.ar 1 THK -0.0390
|
| 31 |
+
19 C20 63.1190 38.3480 4.4490 C.ar 1 THK -0.0227
|
| 32 |
+
20 C21 64.1340 38.1280 5.4000 C.ar 1 THK -0.0372
|
| 33 |
+
21 C22 63.8320 37.7680 6.7150 C.ar 1 THK -0.0181
|
| 34 |
+
22 C23 62.5010 37.6390 7.1130 C.ar 1 THK 0.0714
|
| 35 |
+
23 CL6 62.1440 37.0960 8.7360 Cl 1 THK -0.0420
|
| 36 |
+
24 C24 61.4750 37.8990 6.1890 C.ar 1 THK -0.0181
|
| 37 |
+
25 C25 61.7790 38.2660 4.8680 C.ar 1 THK -0.0372
|
| 38 |
+
26 S51 66.9760 36.0570 -3.7650 S.3 1 THK -0.1868
|
| 39 |
+
27 C52 68.3990 36.0000 -4.8960 C.3 1 THK -0.0061
|
| 40 |
+
28 C55 68.8510 37.3620 -5.4300 C.3 1 THK -0.0061
|
| 41 |
+
29 S58 67.8790 38.7380 -4.7840 S.3 1 THK -0.1868
|
| 42 |
+
30 H1 63.4052 37.2914 0.0449 H 1 THK 0.2033
|
| 43 |
+
31 H2 65.5976 38.8315 1.1727 H 1 THK 0.0807
|
| 44 |
+
32 H3 65.5565 37.0881 0.7417 H 1 THK 0.0807
|
| 45 |
+
33 H4 65.3590 37.5682 3.2151 H 1 THK 0.0246
|
| 46 |
+
34 H5 64.0095 36.6022 2.5278 H 1 THK 0.0246
|
| 47 |
+
35 H6 64.3500 40.1364 2.2167 H 1 THK 0.1958
|
| 48 |
+
36 H7 61.5717 39.4352 2.4585 H 1 THK 0.0246
|
| 49 |
+
37 H8 61.8139 37.7039 2.0455 H 1 THK 0.0246
|
| 50 |
+
38 H9 61.9345 39.0622 0.0112 H 1 THK 0.0807
|
| 51 |
+
39 H10 63.1883 40.1138 0.7521 H 1 THK 0.0807
|
| 52 |
+
40 H11 64.9303 39.5912 -0.9187 H 1 THK 0.0814
|
| 53 |
+
41 H12 63.4187 38.9993 -1.6877 H 1 THK 0.0814
|
| 54 |
+
42 H13 64.4460 37.1431 -2.5903 H 1 THK 0.0309
|
| 55 |
+
43 H14 65.5794 36.9612 -1.2087 H 1 THK 0.0309
|
| 56 |
+
44 H15 67.1161 38.4466 -2.0890 H 1 THK 0.0185
|
| 57 |
+
45 H16 65.8494 39.4672 -2.8509 H 1 THK 0.0185
|
| 58 |
+
46 H17 65.5911 40.0002 -5.2441 H 1 THK 0.0840
|
| 59 |
+
47 H18 63.5006 40.2516 -6.5433 H 1 THK 0.0693
|
| 60 |
+
48 H19 62.7742 36.0412 -6.1511 H 1 THK 0.0693
|
| 61 |
+
49 H20 64.8725 35.7798 -4.8631 H 1 THK 0.0840
|
| 62 |
+
50 H21 65.1711 38.2404 5.1052 H 1 THK 0.0848
|
| 63 |
+
51 H22 64.6307 37.5890 7.4257 H 1 THK 0.0703
|
| 64 |
+
52 H23 60.4395 37.8156 6.4986 H 1 THK 0.0703
|
| 65 |
+
53 H24 60.9794 38.4865 4.1701 H 1 THK 0.0848
|
| 66 |
+
54 H25 68.1280 35.3687 -5.7551 H 1 THK 0.0376
|
| 67 |
+
55 H26 69.2446 35.5454 -4.3591 H 1 THK 0.0376
|
| 68 |
+
56 H27 68.7610 37.3549 -6.5263 H 1 THK 0.0376
|
| 69 |
+
57 H28 69.9035 37.5156 -5.1495 H 1 THK 0.0376
|
| 70 |
+
@<TRIPOS>BOND
|
| 71 |
+
1 1 2 1
|
| 72 |
+
2 1 7 1
|
| 73 |
+
3 1 8 1
|
| 74 |
+
4 2 3 1
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| 75 |
+
5 3 4 1
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| 76 |
+
6 4 5 1
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| 77 |
+
7 4 6 1
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| 78 |
+
8 4 19 1
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| 79 |
+
9 6 7 1
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| 80 |
+
10 8 9 1
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| 81 |
+
11 9 10 1
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| 82 |
+
12 10 11 1
|
| 83 |
+
13 11 12 1
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| 84 |
+
14 11 26 1
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| 85 |
+
15 11 29 1
|
| 86 |
+
16 12 13 ar
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| 87 |
+
17 12 18 ar
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| 88 |
+
18 13 14 ar
|
| 89 |
+
19 14 15 ar
|
| 90 |
+
20 15 16 1
|
| 91 |
+
21 15 17 ar
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| 92 |
+
22 17 18 ar
|
| 93 |
+
23 19 20 ar
|
| 94 |
+
24 19 25 ar
|
| 95 |
+
25 20 21 ar
|
| 96 |
+
26 21 22 ar
|
| 97 |
+
27 22 23 1
|
| 98 |
+
28 22 24 ar
|
| 99 |
+
29 24 25 ar
|
| 100 |
+
30 26 27 1
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| 101 |
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31 27 28 1
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| 102 |
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32 28 29 1
|
| 103 |
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33 1 30 1
|
| 104 |
+
34 2 31 1
|
| 105 |
+
35 2 32 1
|
| 106 |
+
36 3 33 1
|
| 107 |
+
37 3 34 1
|
| 108 |
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38 5 35 1
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| 109 |
+
39 6 36 1
|
| 110 |
+
40 6 37 1
|
| 111 |
+
41 7 38 1
|
| 112 |
+
42 7 39 1
|
| 113 |
+
43 8 40 1
|
| 114 |
+
44 8 41 1
|
| 115 |
+
45 9 42 1
|
| 116 |
+
46 9 43 1
|
| 117 |
+
47 10 44 1
|
| 118 |
+
48 10 45 1
|
| 119 |
+
49 13 46 1
|
| 120 |
+
50 14 47 1
|
| 121 |
+
51 17 48 1
|
| 122 |
+
52 18 49 1
|
| 123 |
+
53 20 50 1
|
| 124 |
+
54 21 51 1
|
| 125 |
+
55 24 52 1
|
| 126 |
+
56 25 53 1
|
| 127 |
+
57 27 54 1
|
| 128 |
+
58 27 55 1
|
| 129 |
+
59 28 56 1
|
| 130 |
+
60 28 57 1
|
| 131 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 132 |
+
1 THK 1
|
| 133 |
+
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1aid/1aid_ligand.sdf
ADDED
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@@ -0,0 +1,123 @@
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| 1 |
+
1aid_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
57 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
63.8400 38.1860 0.2080 N 0 3 0 0 0
|
| 6 |
+
64.9660 37.9320 1.1280 C 0 0 0 0 0
|
| 7 |
+
64.4870 37.5930 2.5450 C 0 0 0 0 0
|
| 8 |
+
63.4750 38.6190 3.0900 C 0 0 0 0 0
|
| 9 |
+
64.0940 39.9020 3.1010 O 0 0 0 0 0
|
| 10 |
+
62.2980 38.6900 2.1020 C 0 0 0 0 0
|
| 11 |
+
62.7860 39.0910 0.7070 C 0 0 0 0 0
|
| 12 |
+
64.2990 38.7080 -1.0960 C 0 0 0 0 0
|
| 13 |
+
65.1080 37.6800 -1.8950 C 0 0 0 0 0
|
| 14 |
+
66.1910 38.4350 -2.6840 C 0 0 0 0 0
|
| 15 |
+
66.4920 37.7880 -4.0510 C 0 0 0 0 0
|
| 16 |
+
65.3550 37.8840 -4.9100 C 0 0 0 0 0
|
| 17 |
+
64.9660 39.1330 -5.4240 C 0 0 0 0 0
|
| 18 |
+
63.7880 39.2780 -6.1630 C 0 0 0 0 0
|
| 19 |
+
62.9840 38.1650 -6.4090 C 0 0 0 0 0
|
| 20 |
+
61.8000 38.3040 -7.0750 F 0 0 0 0 0
|
| 21 |
+
63.3860 36.9110 -5.9410 C 0 0 0 0 0
|
| 22 |
+
64.5670 36.7620 -5.2050 C 0 0 0 0 0
|
| 23 |
+
63.1190 38.3480 4.4490 C 0 0 0 0 0
|
| 24 |
+
64.1340 38.1280 5.4000 C 0 0 0 0 0
|
| 25 |
+
63.8320 37.7680 6.7150 C 0 0 0 0 0
|
| 26 |
+
62.5010 37.6390 7.1130 C 0 0 0 0 0
|
| 27 |
+
62.1440 37.0960 8.7360 Cl 0 0 0 0 0
|
| 28 |
+
61.4750 37.8990 6.1890 C 0 0 0 0 0
|
| 29 |
+
61.7790 38.2660 4.8680 C 0 0 0 0 0
|
| 30 |
+
66.9760 36.0570 -3.7650 S 0 0 0 0 0
|
| 31 |
+
68.3990 36.0000 -4.8960 C 0 0 0 0 0
|
| 32 |
+
68.8510 37.3620 -5.4300 C 0 0 0 0 0
|
| 33 |
+
67.8790 38.7380 -4.7840 S 0 0 0 0 0
|
| 34 |
+
63.4212 37.2605 0.1161 H 0 0 0 0 0
|
| 35 |
+
65.5727 38.8360 1.1810 H 0 0 0 0 0
|
| 36 |
+
65.5313 37.0813 0.7473 H 0 0 0 0 0
|
| 37 |
+
65.3561 37.5974 3.2028 H 0 0 0 0 0
|
| 38 |
+
63.9934 36.6219 2.5087 H 0 0 0 0 0
|
| 39 |
+
64.3557 40.1374 2.2079 H 0 0 0 0 0
|
| 40 |
+
61.5864 39.4366 2.4546 H 0 0 0 0 0
|
| 41 |
+
61.8282 37.7082 2.0423 H 0 0 0 0 0
|
| 42 |
+
61.9397 39.0387 0.0220 H 0 0 0 0 0
|
| 43 |
+
63.2013 40.0970 0.7675 H 0 0 0 0 0
|
| 44 |
+
64.9445 39.5651 -0.9043 H 0 0 0 0 0
|
| 45 |
+
63.4168 38.9669 -1.6815 H 0 0 0 0 0
|
| 46 |
+
64.4553 37.1363 -2.5780 H 0 0 0 0 0
|
| 47 |
+
65.5684 36.9576 -1.2210 H 0 0 0 0 0
|
| 48 |
+
67.1083 38.4156 -2.0955 H 0 0 0 0 0
|
| 49 |
+
65.8285 39.4468 -2.8654 H 0 0 0 0 0
|
| 50 |
+
65.5945 40.0050 -5.2431 H 0 0 0 0 0
|
| 51 |
+
63.4990 40.2570 -6.5454 H 0 0 0 0 0
|
| 52 |
+
62.7708 36.0363 -6.1523 H 0 0 0 0 0
|
| 53 |
+
64.8742 35.7743 -4.8612 H 0 0 0 0 0
|
| 54 |
+
65.1768 38.2410 5.1036 H 0 0 0 0 0
|
| 55 |
+
64.6351 37.5880 7.4296 H 0 0 0 0 0
|
| 56 |
+
60.4338 37.8151 6.5003 H 0 0 0 0 0
|
| 57 |
+
60.9750 38.4877 4.1662 H 0 0 0 0 0
|
| 58 |
+
68.0937 35.4078 -5.7586 H 0 0 0 0 0
|
| 59 |
+
69.2355 35.5885 -4.3311 H 0 0 0 0 0
|
| 60 |
+
68.7266 37.3497 -6.5128 H 0 0 0 0 0
|
| 61 |
+
69.8844 37.5126 -5.1176 H 0 0 0 0 0
|
| 62 |
+
1 2 1 0 0 0
|
| 63 |
+
1 7 1 0 0 0
|
| 64 |
+
1 8 1 0 0 0
|
| 65 |
+
2 3 1 0 0 0
|
| 66 |
+
3 4 1 0 0 0
|
| 67 |
+
4 5 1 0 0 0
|
| 68 |
+
4 6 1 0 0 0
|
| 69 |
+
4 19 1 0 0 0
|
| 70 |
+
6 7 1 0 0 0
|
| 71 |
+
8 9 1 0 0 0
|
| 72 |
+
9 10 1 0 0 0
|
| 73 |
+
10 11 1 0 0 0
|
| 74 |
+
11 12 1 0 0 0
|
| 75 |
+
11 26 1 0 0 0
|
| 76 |
+
11 29 1 0 0 0
|
| 77 |
+
12 13 4 0 0 0
|
| 78 |
+
12 18 4 0 0 0
|
| 79 |
+
13 14 4 0 0 0
|
| 80 |
+
14 15 4 0 0 0
|
| 81 |
+
15 16 1 0 0 0
|
| 82 |
+
15 17 4 0 0 0
|
| 83 |
+
17 18 4 0 0 0
|
| 84 |
+
19 20 4 0 0 0
|
| 85 |
+
19 25 4 0 0 0
|
| 86 |
+
20 21 4 0 0 0
|
| 87 |
+
21 22 4 0 0 0
|
| 88 |
+
22 23 1 0 0 0
|
| 89 |
+
22 24 4 0 0 0
|
| 90 |
+
24 25 4 0 0 0
|
| 91 |
+
26 27 1 0 0 0
|
| 92 |
+
27 28 1 0 0 0
|
| 93 |
+
28 29 1 0 0 0
|
| 94 |
+
1 30 1 0 0 0
|
| 95 |
+
2 31 1 0 0 0
|
| 96 |
+
2 32 1 0 0 0
|
| 97 |
+
3 33 1 0 0 0
|
| 98 |
+
3 34 1 0 0 0
|
| 99 |
+
5 35 1 0 0 0
|
| 100 |
+
6 36 1 0 0 0
|
| 101 |
+
6 37 1 0 0 0
|
| 102 |
+
7 38 1 0 0 0
|
| 103 |
+
7 39 1 0 0 0
|
| 104 |
+
8 40 1 0 0 0
|
| 105 |
+
8 41 1 0 0 0
|
| 106 |
+
9 42 1 0 0 0
|
| 107 |
+
9 43 1 0 0 0
|
| 108 |
+
10 44 1 0 0 0
|
| 109 |
+
10 45 1 0 0 0
|
| 110 |
+
13 46 1 0 0 0
|
| 111 |
+
14 47 1 0 0 0
|
| 112 |
+
17 48 1 0 0 0
|
| 113 |
+
18 49 1 0 0 0
|
| 114 |
+
20 50 1 0 0 0
|
| 115 |
+
21 51 1 0 0 0
|
| 116 |
+
24 52 1 0 0 0
|
| 117 |
+
25 53 1 0 0 0
|
| 118 |
+
27 54 1 0 0 0
|
| 119 |
+
27 55 1 0 0 0
|
| 120 |
+
28 56 1 0 0 0
|
| 121 |
+
28 57 1 0 0 0
|
| 122 |
+
M END
|
| 123 |
+
$$$$
|
1aid/1aid_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1aid/1aid_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1aku/1aku_ligand.mol2
ADDED
|
@@ -0,0 +1,122 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Fri Nov 18 12:20:55 2016
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1aku_ligand
|
| 7 |
+
52 54 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 0.5740 40.2350 22.2290 N.am 1 FMN -0.1875
|
| 14 |
+
2 C2 1.6070 41.0320 21.7920 C.2 1 FMN 0.3206
|
| 15 |
+
3 O2 1.4650 41.6470 20.6030 O.2 1 FMN -0.3857
|
| 16 |
+
4 N3 2.7210 41.2670 22.5540 N.am 1 FMN -0.1901
|
| 17 |
+
5 C4 2.8890 40.6220 23.8080 C.2 1 FMN 0.1976
|
| 18 |
+
6 O4 4.0490 40.8080 24.5510 O.2 1 FMN -0.4219
|
| 19 |
+
7 C4A 1.8440 39.7700 24.2690 C.2 1 FMN 0.1340
|
| 20 |
+
8 N5 2.0030 39.1120 25.4900 N.pl3 1 FMN -0.3171
|
| 21 |
+
9 C5A 0.8820 38.4580 26.0710 C.ar 1 FMN 0.0554
|
| 22 |
+
10 C6 0.9450 37.9630 27.4120 C.ar 1 FMN -0.0584
|
| 23 |
+
11 C7 -0.1800 37.3360 27.9880 C.ar 1 FMN -0.0699
|
| 24 |
+
12 C7M -0.2220 36.8010 29.3400 C.3 1 FMN -0.0427
|
| 25 |
+
13 C8 -1.3370 37.1990 27.2070 C.ar 1 FMN -0.0696
|
| 26 |
+
14 C8M -2.5290 36.5820 27.7010 C.3 1 FMN -0.0433
|
| 27 |
+
15 C9 -1.3880 37.6930 25.8620 C.ar 1 FMN -0.0557
|
| 28 |
+
16 C9A -0.2780 38.3420 25.2690 C.ar 1 FMN 0.0731
|
| 29 |
+
17 N10 -0.3620 38.7880 23.9140 N.pl3 1 FMN -0.2416
|
| 30 |
+
18 C10 0.6940 39.5900 23.4670 C.2 1 FMN 0.1907
|
| 31 |
+
19 C1 -1.5070 38.6690 23.0910 C.3 1 FMN 0.0728
|
| 32 |
+
20 C2 -1.6290 37.2830 22.4530 C.3 1 FMN 0.1065
|
| 33 |
+
21 O2 -0.5390 37.0060 21.5770 O.3 1 FMN -0.3868
|
| 34 |
+
22 C3 -2.8930 37.3070 21.5720 C.3 1 FMN 0.1114
|
| 35 |
+
23 O3 -3.9890 37.1580 22.4940 O.3 1 FMN -0.3865
|
| 36 |
+
24 C4 -2.9540 36.3010 20.4740 C.3 1 FMN 0.1111
|
| 37 |
+
25 O4 -4.2430 36.5140 19.7800 O.3 1 FMN -0.3865
|
| 38 |
+
26 C5 -2.8950 34.9450 20.9080 C.3 1 FMN 0.1068
|
| 39 |
+
27 O5 -2.9500 34.1110 19.7880 O.3 1 FMN -0.2734
|
| 40 |
+
28 P -3.0820 32.4680 19.7500 P.3 1 FMN 0.2008
|
| 41 |
+
29 O1P -2.0370 31.6610 20.7580 O.co2 1 FMN -0.5537
|
| 42 |
+
30 O2P -2.7910 31.8840 18.1950 O.co2 1 FMN -0.5537
|
| 43 |
+
31 O3P -4.6380 32.0550 20.1390 O.co2 1 FMN -0.5537
|
| 44 |
+
32 H1 -0.2485 40.1181 21.6724 H 1 FMN 0.2371
|
| 45 |
+
33 H2 3.4225 41.8987 22.2241 H 1 FMN 0.2244
|
| 46 |
+
34 H3 2.9181 39.1005 25.9626 H 1 FMN 0.1796
|
| 47 |
+
35 H4 1.8583 38.0699 27.9861 H 1 FMN 0.0381
|
| 48 |
+
36 H5 0.7451 36.9765 29.8340 H 1 FMN 0.0352
|
| 49 |
+
37 H6 -0.4228 35.7202 29.3006 H 1 FMN 0.0352
|
| 50 |
+
38 H7 -1.0200 37.3017 29.9079 H 1 FMN 0.0352
|
| 51 |
+
39 H8 -3.2983 36.5887 26.9147 H 1 FMN 0.0348
|
| 52 |
+
40 H9 -2.8945 37.1390 28.5763 H 1 FMN 0.0348
|
| 53 |
+
41 H10 -2.3111 35.5438 27.9918 H 1 FMN 0.0348
|
| 54 |
+
42 H11 -2.2974 37.5667 25.2857 H 1 FMN 0.0398
|
| 55 |
+
43 H12 -1.4461 39.4214 22.2909 H 1 FMN 0.0584
|
| 56 |
+
44 H13 -2.4020 38.8557 23.7026 H 1 FMN 0.0584
|
| 57 |
+
45 H14 -1.6988 36.5103 23.2328 H 1 FMN 0.0643
|
| 58 |
+
46 H15 0.2750 37.0395 22.0657 H 1 FMN 0.2100
|
| 59 |
+
47 H16 -2.9577 38.2971 21.0971 H 1 FMN 0.0647
|
| 60 |
+
48 H17 -3.9000 36.3348 22.9596 H 1 FMN 0.2100
|
| 61 |
+
49 H18 -2.1185 36.4810 19.7816 H 1 FMN 0.0646
|
| 62 |
+
50 H19 -4.2724 37.3980 19.4332 H 1 FMN 0.2100
|
| 63 |
+
51 H20 -3.7469 34.7313 21.5702 H 1 FMN 0.0639
|
| 64 |
+
52 H21 -1.9550 34.7715 21.4523 H 1 FMN 0.0639
|
| 65 |
+
@<TRIPOS>BOND
|
| 66 |
+
1 1 2 am
|
| 67 |
+
2 1 18 am
|
| 68 |
+
3 2 3 2
|
| 69 |
+
4 2 4 am
|
| 70 |
+
5 4 5 am
|
| 71 |
+
6 5 6 2
|
| 72 |
+
7 5 7 1
|
| 73 |
+
8 7 8 1
|
| 74 |
+
9 7 18 2
|
| 75 |
+
10 8 9 1
|
| 76 |
+
11 9 10 ar
|
| 77 |
+
12 9 16 ar
|
| 78 |
+
13 10 11 ar
|
| 79 |
+
14 11 12 1
|
| 80 |
+
15 11 13 ar
|
| 81 |
+
16 13 14 1
|
| 82 |
+
17 13 15 ar
|
| 83 |
+
18 15 16 ar
|
| 84 |
+
19 16 17 1
|
| 85 |
+
20 17 18 1
|
| 86 |
+
21 17 19 1
|
| 87 |
+
22 19 20 1
|
| 88 |
+
23 20 21 1
|
| 89 |
+
24 20 22 1
|
| 90 |
+
25 22 23 1
|
| 91 |
+
26 22 24 1
|
| 92 |
+
27 24 25 1
|
| 93 |
+
28 24 26 1
|
| 94 |
+
29 26 27 1
|
| 95 |
+
30 27 28 1
|
| 96 |
+
31 28 29 ar
|
| 97 |
+
32 28 30 ar
|
| 98 |
+
33 28 31 ar
|
| 99 |
+
34 1 32 1
|
| 100 |
+
35 4 33 1
|
| 101 |
+
36 8 34 1
|
| 102 |
+
37 10 35 1
|
| 103 |
+
38 12 36 1
|
| 104 |
+
39 12 37 1
|
| 105 |
+
40 12 38 1
|
| 106 |
+
41 14 39 1
|
| 107 |
+
42 14 40 1
|
| 108 |
+
43 14 41 1
|
| 109 |
+
44 15 42 1
|
| 110 |
+
45 19 43 1
|
| 111 |
+
46 19 44 1
|
| 112 |
+
47 20 45 1
|
| 113 |
+
48 21 46 1
|
| 114 |
+
49 22 47 1
|
| 115 |
+
50 23 48 1
|
| 116 |
+
51 24 49 1
|
| 117 |
+
52 25 50 1
|
| 118 |
+
53 26 51 1
|
| 119 |
+
54 26 52 1
|
| 120 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 121 |
+
1 FMN 1
|
| 122 |
+
|
1aku/1aku_ligand.sdf
ADDED
|
@@ -0,0 +1,116 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1aku_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
54 56 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.5740 40.2350 22.2290 N 0 0 0 0 0
|
| 6 |
+
1.6070 41.0320 21.7920 C 0 0 0 0 0
|
| 7 |
+
1.4650 41.6470 20.6030 O 0 0 0 0 0
|
| 8 |
+
2.7210 41.2670 22.5540 N 0 0 0 0 0
|
| 9 |
+
2.8890 40.6220 23.8080 C 0 0 0 0 0
|
| 10 |
+
4.0490 40.8080 24.5510 O 0 0 0 0 0
|
| 11 |
+
1.8440 39.7700 24.2690 C 0 0 0 0 0
|
| 12 |
+
2.0030 39.1120 25.4900 N 0 0 0 0 0
|
| 13 |
+
0.8820 38.4580 26.0710 C 0 0 0 0 0
|
| 14 |
+
0.9450 37.9630 27.4120 C 0 0 0 0 0
|
| 15 |
+
-0.1800 37.3360 27.9880 C 0 0 0 0 0
|
| 16 |
+
-0.2220 36.8010 29.3400 C 0 0 0 0 0
|
| 17 |
+
-1.3370 37.1990 27.2070 C 0 0 0 0 0
|
| 18 |
+
-2.5290 36.5820 27.7010 C 0 0 0 0 0
|
| 19 |
+
-1.3880 37.6930 25.8620 C 0 0 0 0 0
|
| 20 |
+
-0.2780 38.3420 25.2690 C 0 0 0 0 0
|
| 21 |
+
-0.3620 38.7880 23.9140 N 0 0 0 0 0
|
| 22 |
+
0.6940 39.5900 23.4670 C 0 0 0 0 0
|
| 23 |
+
-1.5070 38.6690 23.0910 C 0 0 0 0 0
|
| 24 |
+
-1.6290 37.2830 22.4530 C 0 0 0 0 0
|
| 25 |
+
-0.5390 37.0060 21.5770 O 0 0 0 0 0
|
| 26 |
+
-2.8930 37.3070 21.5720 C 0 0 0 0 0
|
| 27 |
+
-3.9890 37.1580 22.4940 O 0 0 0 0 0
|
| 28 |
+
-2.9540 36.3010 20.4740 C 0 0 0 0 0
|
| 29 |
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-4.2430 36.5140 19.7800 O 0 0 0 0 0
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| 30 |
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-2.8950 34.9450 20.9080 C 0 0 0 0 0
|
| 31 |
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-2.9500 34.1110 19.7880 O 0 0 0 0 0
|
| 32 |
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-3.0820 32.4680 19.7500 P 0 0 0 0 0
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| 33 |
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-2.0370 31.6610 20.7580 O 0 0 0 0 0
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| 34 |
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-2.7910 31.8840 18.1950 O 0 0 0 0 0
|
| 35 |
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-4.6380 32.0550 20.1390 O 0 0 0 0 0
|
| 36 |
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-0.2650 40.1158 21.6613 H 0 0 0 0 0
|
| 37 |
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3.4365 41.9113 22.2175 H 0 0 0 0 0
|
| 38 |
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2.9092 39.1006 25.9580 H 0 0 0 0 0
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| 39 |
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1.8633 38.0705 27.9893 H 0 0 0 0 0
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| 40 |
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0.5385 36.0275 29.4471 H 0 0 0 0 0
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| 41 |
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-0.0294 37.6028 30.0528 H 0 0 0 0 0
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| 42 |
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-1.2064 36.3732 29.5297 H 0 0 0 0 0
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| 43 |
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-2.3117 35.5534 27.9888 H 0 0 0 0 0
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| 44 |
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-2.8901 37.1348 28.5683 H 0 0 0 0 0
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| 45 |
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-3.2904 36.5893 26.9211 H 0 0 0 0 0
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| 46 |
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-2.3024 37.5660 25.2825 H 0 0 0 0 0
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| 47 |
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-1.4222 39.4021 22.2888 H 0 0 0 0 0
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| 48 |
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-2.3869 38.8312 23.7136 H 0 0 0 0 0
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| 49 |
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-1.6537 36.5347 23.2452 H 0 0 0 0 0
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| 50 |
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-0.6496 36.1314 21.1970 H 0 0 0 0 0
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| 51 |
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-2.9145 38.2421 21.0123 H 0 0 0 0 0
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| 52 |
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-4.8172 37.1645 22.0086 H 0 0 0 0 0
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| 53 |
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-2.0797 36.4480 19.8400 H 0 0 0 0 0
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| 54 |
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-4.3257 35.8838 19.0605 H 0 0 0 0 0
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| 55 |
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-3.7351 34.7318 21.5690 H 0 0 0 0 0
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| 56 |
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-1.9669 34.7715 21.4526 H 0 0 0 0 0
|
| 57 |
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-1.1334 31.8975 20.5361 H 0 0 0 0 0
|
| 58 |
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-1.8942 32.1055 17.9338 H 0 0 0 0 0
|
| 59 |
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1 2 1 0 0 0
|
| 60 |
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1 18 1 0 0 0
|
| 61 |
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2 3 2 0 0 0
|
| 62 |
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2 4 1 0 0 0
|
| 63 |
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4 5 1 0 0 0
|
| 64 |
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5 6 2 0 0 0
|
| 65 |
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5 7 1 0 0 0
|
| 66 |
+
7 8 1 0 0 0
|
| 67 |
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7 18 2 0 0 0
|
| 68 |
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8 9 1 0 0 0
|
| 69 |
+
9 10 4 0 0 0
|
| 70 |
+
9 16 4 0 0 0
|
| 71 |
+
10 11 4 0 0 0
|
| 72 |
+
11 12 1 0 0 0
|
| 73 |
+
11 13 4 0 0 0
|
| 74 |
+
13 14 1 0 0 0
|
| 75 |
+
13 15 4 0 0 0
|
| 76 |
+
15 16 4 0 0 0
|
| 77 |
+
16 17 1 0 0 0
|
| 78 |
+
17 18 1 0 0 0
|
| 79 |
+
17 19 1 0 0 0
|
| 80 |
+
19 20 1 0 0 0
|
| 81 |
+
20 21 1 0 0 0
|
| 82 |
+
20 22 1 0 0 0
|
| 83 |
+
22 23 1 0 0 0
|
| 84 |
+
22 24 1 0 0 0
|
| 85 |
+
24 25 1 0 0 0
|
| 86 |
+
24 26 1 0 0 0
|
| 87 |
+
26 27 1 0 0 0
|
| 88 |
+
27 28 1 0 0 0
|
| 89 |
+
28 29 1 0 0 0
|
| 90 |
+
28 30 1 0 0 0
|
| 91 |
+
28 31 2 0 0 0
|
| 92 |
+
1 32 1 0 0 0
|
| 93 |
+
4 33 1 0 0 0
|
| 94 |
+
8 34 1 0 0 0
|
| 95 |
+
10 35 1 0 0 0
|
| 96 |
+
12 36 1 0 0 0
|
| 97 |
+
12 37 1 0 0 0
|
| 98 |
+
12 38 1 0 0 0
|
| 99 |
+
14 39 1 0 0 0
|
| 100 |
+
14 40 1 0 0 0
|
| 101 |
+
14 41 1 0 0 0
|
| 102 |
+
15 42 1 0 0 0
|
| 103 |
+
19 43 1 0 0 0
|
| 104 |
+
19 44 1 0 0 0
|
| 105 |
+
20 45 1 0 0 0
|
| 106 |
+
21 46 1 0 0 0
|
| 107 |
+
22 47 1 0 0 0
|
| 108 |
+
23 48 1 0 0 0
|
| 109 |
+
24 49 1 0 0 0
|
| 110 |
+
25 50 1 0 0 0
|
| 111 |
+
26 51 1 0 0 0
|
| 112 |
+
26 52 1 0 0 0
|
| 113 |
+
29 53 1 0 0 0
|
| 114 |
+
30 54 1 0 0 0
|
| 115 |
+
M END
|
| 116 |
+
$$$$
|
1aku/1aku_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1104 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N PRO A 1 2.407 23.894 -7.224 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA PRO A 1 3.362 24.332 -6.204 1.00 0.00 C
|
| 4 |
+
ATOM 3 C PRO A 1 2.986 23.861 -4.802 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB PRO A 1 3.303 25.860 -6.301 1.00 0.00 C
|
| 6 |
+
ATOM 5 O PRO A 1 1.807 23.634 -4.518 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG PRO A 1 1.957 26.154 -6.880 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD PRO A 1 1.536 24.987 -7.726 1.00 0.00 C
|
| 9 |
+
ATOM 8 N LYS A 2 4.007 23.670 -3.915 1.00 0.00 N
|
| 10 |
+
ATOM 9 CA LYS A 2 3.793 23.157 -2.565 1.00 0.00 C
|
| 11 |
+
ATOM 10 C LYS A 2 4.077 24.230 -1.518 1.00 0.00 C
|
| 12 |
+
ATOM 11 CB LYS A 2 4.672 21.932 -2.311 1.00 0.00 C
|
| 13 |
+
ATOM 12 O LYS A 2 5.111 24.899 -1.571 1.00 0.00 O
|
| 14 |
+
ATOM 13 CG LYS A 2 4.318 20.726 -3.169 1.00 0.00 C
|
| 15 |
+
ATOM 14 CD LYS A 2 5.200 19.529 -2.843 1.00 0.00 C
|
| 16 |
+
ATOM 15 CE LYS A 2 4.839 18.319 -3.695 1.00 0.00 C
|
| 17 |
+
ATOM 16 NZ LYS A 2 5.685 17.133 -3.360 1.00 0.00 N
|
| 18 |
+
ATOM 17 N ALA A 3 3.154 24.349 -0.638 1.00 0.00 N
|
| 19 |
+
ATOM 18 CA ALA A 3 3.332 25.290 0.464 1.00 0.00 C
|
| 20 |
+
ATOM 19 C ALA A 3 3.267 24.575 1.811 1.00 0.00 C
|
| 21 |
+
ATOM 20 CB ALA A 3 2.278 26.392 0.400 1.00 0.00 C
|
| 22 |
+
ATOM 21 O ALA A 3 2.463 23.658 1.997 1.00 0.00 O
|
| 23 |
+
ATOM 22 N LEU A 4 4.124 24.967 2.690 1.00 0.00 N
|
| 24 |
+
ATOM 23 CA LEU A 4 4.119 24.537 4.083 1.00 0.00 C
|
| 25 |
+
ATOM 24 C LEU A 4 3.700 25.678 5.003 1.00 0.00 C
|
| 26 |
+
ATOM 25 CB LEU A 4 5.502 24.019 4.489 1.00 0.00 C
|
| 27 |
+
ATOM 26 O LEU A 4 4.227 26.787 4.903 1.00 0.00 O
|
| 28 |
+
ATOM 27 CG LEU A 4 5.672 23.621 5.956 1.00 0.00 C
|
| 29 |
+
ATOM 28 CD1 LEU A 4 4.837 22.383 6.269 1.00 0.00 C
|
| 30 |
+
ATOM 29 CD2 LEU A 4 7.143 23.374 6.276 1.00 0.00 C
|
| 31 |
+
ATOM 30 N ILE A 5 2.758 25.451 5.869 1.00 0.00 N
|
| 32 |
+
ATOM 31 CA ILE A 5 2.391 26.383 6.931 1.00 0.00 C
|
| 33 |
+
ATOM 32 C ILE A 5 2.601 25.722 8.291 1.00 0.00 C
|
| 34 |
+
ATOM 33 CB ILE A 5 0.927 26.856 6.784 1.00 0.00 C
|
| 35 |
+
ATOM 34 O ILE A 5 2.034 24.663 8.569 1.00 0.00 O
|
| 36 |
+
ATOM 35 CG1 ILE A 5 0.696 27.455 5.393 1.00 0.00 C
|
| 37 |
+
ATOM 36 CG2 ILE A 5 0.575 27.866 7.880 1.00 0.00 C
|
| 38 |
+
ATOM 37 CD1 ILE A 5 -0.742 27.889 5.136 1.00 0.00 C
|
| 39 |
+
ATOM 38 N VAL A 6 3.452 26.262 9.140 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA VAL A 6 3.653 25.809 10.513 1.00 0.00 C
|
| 41 |
+
ATOM 40 C VAL A 6 3.251 26.915 11.487 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB VAL A 6 5.118 25.385 10.762 1.00 0.00 C
|
| 43 |
+
ATOM 42 O VAL A 6 3.660 28.067 11.329 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG1 VAL A 6 5.290 24.847 12.183 1.00 0.00 C
|
| 45 |
+
ATOM 44 CG2 VAL A 6 5.553 24.341 9.736 1.00 0.00 C
|
| 46 |
+
ATOM 45 N TYR A 7 2.466 26.668 12.511 1.00 0.00 N
|
| 47 |
+
ATOM 46 CA TYR A 7 2.000 27.720 13.407 1.00 0.00 C
|
| 48 |
+
ATOM 47 C TYR A 7 2.037 27.257 14.858 1.00 0.00 C
|
| 49 |
+
ATOM 48 CB TYR A 7 0.580 28.154 13.033 1.00 0.00 C
|
| 50 |
+
ATOM 49 O TYR A 7 1.914 26.063 15.138 1.00 0.00 O
|
| 51 |
+
ATOM 50 CG TYR A 7 -0.439 27.044 13.128 1.00 0.00 C
|
| 52 |
+
ATOM 51 CD1 TYR A 7 -0.773 26.282 12.010 1.00 0.00 C
|
| 53 |
+
ATOM 52 CD2 TYR A 7 -1.070 26.756 14.333 1.00 0.00 C
|
| 54 |
+
ATOM 53 CE1 TYR A 7 -1.712 25.259 12.092 1.00 0.00 C
|
| 55 |
+
ATOM 54 CE2 TYR A 7 -2.011 25.735 14.426 1.00 0.00 C
|
| 56 |
+
ATOM 55 OH TYR A 7 -3.255 23.982 13.388 1.00 0.00 O
|
| 57 |
+
ATOM 56 CZ TYR A 7 -2.324 24.993 13.302 1.00 0.00 C
|
| 58 |
+
ATOM 57 N GLY A 8 2.293 28.178 15.715 1.00 0.00 N
|
| 59 |
+
ATOM 58 CA GLY A 8 2.075 28.040 17.146 1.00 0.00 C
|
| 60 |
+
ATOM 59 C GLY A 8 0.905 28.863 17.653 1.00 0.00 C
|
| 61 |
+
ATOM 60 O GLY A 8 0.889 30.086 17.501 1.00 0.00 O
|
| 62 |
+
ATOM 61 N SER A 9 -0.015 28.170 18.258 1.00 0.00 N
|
| 63 |
+
ATOM 62 CA SER A 9 -1.244 28.836 18.675 1.00 0.00 C
|
| 64 |
+
ATOM 63 C SER A 9 -1.659 28.403 20.077 1.00 0.00 C
|
| 65 |
+
ATOM 64 CB SER A 9 -2.375 28.543 17.687 1.00 0.00 C
|
| 66 |
+
ATOM 65 O SER A 9 -1.535 27.229 20.433 1.00 0.00 O
|
| 67 |
+
ATOM 66 OG SER A 9 -3.538 29.282 18.021 1.00 0.00 O
|
| 68 |
+
ATOM 67 N THR A 10 -2.123 29.384 20.873 1.00 0.00 N
|
| 69 |
+
ATOM 68 CA THR A 10 -2.607 29.076 22.214 1.00 0.00 C
|
| 70 |
+
ATOM 69 C THR A 10 -4.131 29.121 22.262 1.00 0.00 C
|
| 71 |
+
ATOM 70 CB THR A 10 -2.028 30.054 23.254 1.00 0.00 C
|
| 72 |
+
ATOM 71 O THR A 10 -4.771 28.170 22.717 1.00 0.00 O
|
| 73 |
+
ATOM 72 CG2 THR A 10 -2.516 29.714 24.658 1.00 0.00 C
|
| 74 |
+
ATOM 73 OG1 THR A 10 -0.598 29.980 23.226 1.00 0.00 O
|
| 75 |
+
ATOM 74 N THR A 11 -4.702 30.163 21.719 1.00 0.00 N
|
| 76 |
+
ATOM 75 CA THR A 11 -6.135 30.393 21.861 1.00 0.00 C
|
| 77 |
+
ATOM 76 C THR A 11 -6.862 30.099 20.551 1.00 0.00 C
|
| 78 |
+
ATOM 77 CB THR A 11 -6.427 31.841 22.298 1.00 0.00 C
|
| 79 |
+
ATOM 78 O THR A 11 -8.067 30.331 20.440 1.00 0.00 O
|
| 80 |
+
ATOM 79 CG2 THR A 11 -5.791 32.145 23.651 1.00 0.00 C
|
| 81 |
+
ATOM 80 OG1 THR A 11 -5.898 32.746 21.321 1.00 0.00 O
|
| 82 |
+
ATOM 81 N GLY A 12 -6.154 29.559 19.531 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA GLY A 12 -6.773 29.220 18.259 1.00 0.00 C
|
| 84 |
+
ATOM 83 C GLY A 12 -6.722 30.353 17.252 1.00 0.00 C
|
| 85 |
+
ATOM 84 O GLY A 12 -7.109 30.178 16.095 1.00 0.00 O
|
| 86 |
+
ATOM 85 N ASN A 13 -6.305 31.594 17.617 1.00 0.00 N
|
| 87 |
+
ATOM 86 CA ASN A 13 -6.280 32.742 16.719 1.00 0.00 C
|
| 88 |
+
ATOM 87 C ASN A 13 -5.266 32.553 15.594 1.00 0.00 C
|
| 89 |
+
ATOM 88 CB ASN A 13 -5.978 34.026 17.496 1.00 0.00 C
|
| 90 |
+
ATOM 89 O ASN A 13 -5.582 32.776 14.424 1.00 0.00 O
|
| 91 |
+
ATOM 90 CG ASN A 13 -7.185 34.552 18.248 1.00 0.00 C
|
| 92 |
+
ATOM 91 ND2 ASN A 13 -6.962 35.527 19.120 1.00 0.00 N
|
| 93 |
+
ATOM 92 OD1 ASN A 13 -8.309 34.084 18.047 1.00 0.00 O
|
| 94 |
+
ATOM 93 N THR A 14 -4.026 32.141 15.961 1.00 0.00 N
|
| 95 |
+
ATOM 94 CA THR A 14 -3.019 31.930 14.926 1.00 0.00 C
|
| 96 |
+
ATOM 95 C THR A 14 -3.396 30.752 14.035 1.00 0.00 C
|
| 97 |
+
ATOM 96 CB THR A 14 -1.629 31.688 15.543 1.00 0.00 C
|
| 98 |
+
ATOM 97 O THR A 14 -3.110 30.757 12.836 1.00 0.00 O
|
| 99 |
+
ATOM 98 CG2 THR A 14 -0.548 31.659 14.467 1.00 0.00 C
|
| 100 |
+
ATOM 99 OG1 THR A 14 -1.334 32.738 16.473 1.00 0.00 O
|
| 101 |
+
ATOM 100 N GLU A 15 -4.059 29.786 14.589 1.00 0.00 N
|
| 102 |
+
ATOM 101 CA GLU A 15 -4.562 28.650 13.823 1.00 0.00 C
|
| 103 |
+
ATOM 102 C GLU A 15 -5.626 29.088 12.821 1.00 0.00 C
|
| 104 |
+
ATOM 103 CB GLU A 15 -5.129 27.579 14.759 1.00 0.00 C
|
| 105 |
+
ATOM 104 O GLU A 15 -5.617 28.654 11.668 1.00 0.00 O
|
| 106 |
+
ATOM 105 CG GLU A 15 -5.764 26.401 14.032 1.00 0.00 C
|
| 107 |
+
ATOM 106 CD GLU A 15 -6.206 25.287 14.967 1.00 0.00 C
|
| 108 |
+
ATOM 107 OE1 GLU A 15 -6.260 25.513 16.197 1.00 0.00 O
|
| 109 |
+
ATOM 108 OE2 GLU A 15 -6.502 24.180 14.465 1.00 0.00 O
|
| 110 |
+
ATOM 109 N TYR A 16 -6.548 29.933 13.265 1.00 0.00 N
|
| 111 |
+
ATOM 110 CA TYR A 16 -7.539 30.491 12.352 1.00 0.00 C
|
| 112 |
+
ATOM 111 C TYR A 16 -6.865 31.217 11.193 1.00 0.00 C
|
| 113 |
+
ATOM 112 CB TYR A 16 -8.475 31.449 13.094 1.00 0.00 C
|
| 114 |
+
ATOM 113 O TYR A 16 -7.257 31.049 10.036 1.00 0.00 O
|
| 115 |
+
ATOM 114 CG TYR A 16 -9.458 32.158 12.194 1.00 0.00 C
|
| 116 |
+
ATOM 115 CD1 TYR A 16 -10.692 31.587 11.890 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD2 TYR A 16 -9.155 33.400 11.644 1.00 0.00 C
|
| 118 |
+
ATOM 117 CE1 TYR A 16 -11.599 32.235 11.059 1.00 0.00 C
|
| 119 |
+
ATOM 118 CE2 TYR A 16 -10.055 34.057 10.812 1.00 0.00 C
|
| 120 |
+
ATOM 119 OH TYR A 16 -12.167 34.115 9.703 1.00 0.00 O
|
| 121 |
+
ATOM 120 CZ TYR A 16 -11.272 33.468 10.527 1.00 0.00 C
|
| 122 |
+
ATOM 121 N THR A 17 -5.867 32.000 11.526 1.00 0.00 N
|
| 123 |
+
ATOM 122 CA THR A 17 -5.118 32.720 10.501 1.00 0.00 C
|
| 124 |
+
ATOM 123 C THR A 17 -4.454 31.745 9.534 1.00 0.00 C
|
| 125 |
+
ATOM 124 CB THR A 17 -4.050 33.634 11.128 1.00 0.00 C
|
| 126 |
+
ATOM 125 O THR A 17 -4.546 31.911 8.316 1.00 0.00 O
|
| 127 |
+
ATOM 126 CG2 THR A 17 -3.274 34.389 10.053 1.00 0.00 C
|
| 128 |
+
ATOM 127 OG1 THR A 17 -4.688 34.580 11.995 1.00 0.00 O
|
| 129 |
+
ATOM 128 N ALA A 18 -3.828 30.687 10.045 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA ALA A 18 -3.179 29.669 9.223 1.00 0.00 C
|
| 131 |
+
ATOM 130 C ALA A 18 -4.188 28.977 8.310 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB ALA A 18 -2.475 28.641 10.106 1.00 0.00 C
|
| 133 |
+
ATOM 132 O ALA A 18 -3.926 28.782 7.120 1.00 0.00 O
|
| 134 |
+
ATOM 133 N GLU A 19 -5.348 28.663 8.830 1.00 0.00 N
|
| 135 |
+
ATOM 134 CA GLU A 19 -6.371 27.967 8.055 1.00 0.00 C
|
| 136 |
+
ATOM 135 C GLU A 19 -6.928 28.860 6.948 1.00 0.00 C
|
| 137 |
+
ATOM 136 CB GLU A 19 -7.505 27.490 8.966 1.00 0.00 C
|
| 138 |
+
ATOM 137 O GLU A 19 -7.186 28.392 5.837 1.00 0.00 O
|
| 139 |
+
ATOM 138 CG GLU A 19 -7.115 26.338 9.880 1.00 0.00 C
|
| 140 |
+
ATOM 139 CD GLU A 19 -8.216 25.945 10.852 1.00 0.00 C
|
| 141 |
+
ATOM 140 OE1 GLU A 19 -9.225 26.679 10.957 1.00 0.00 O
|
| 142 |
+
ATOM 141 OE2 GLU A 19 -8.068 24.894 11.517 1.00 0.00 O
|
| 143 |
+
ATOM 142 N THR A 20 -7.119 30.131 7.292 1.00 0.00 N
|
| 144 |
+
ATOM 143 CA THR A 20 -7.592 31.086 6.296 1.00 0.00 C
|
| 145 |
+
ATOM 144 C THR A 20 -6.575 31.239 5.168 1.00 0.00 C
|
| 146 |
+
ATOM 145 CB THR A 20 -7.873 32.461 6.929 1.00 0.00 C
|
| 147 |
+
ATOM 146 O THR A 20 -6.938 31.212 3.990 1.00 0.00 O
|
| 148 |
+
ATOM 147 CG2 THR A 20 -8.368 33.456 5.885 1.00 0.00 C
|
| 149 |
+
ATOM 148 OG1 THR A 20 -8.869 32.318 7.948 1.00 0.00 O
|
| 150 |
+
ATOM 149 N ILE A 21 -5.302 31.308 5.488 1.00 0.00 N
|
| 151 |
+
ATOM 150 CA ILE A 21 -4.244 31.410 4.489 1.00 0.00 C
|
| 152 |
+
ATOM 151 C ILE A 21 -4.192 30.128 3.660 1.00 0.00 C
|
| 153 |
+
ATOM 152 CB ILE A 21 -2.872 31.679 5.145 1.00 0.00 C
|
| 154 |
+
ATOM 153 O ILE A 21 -4.091 30.180 2.432 1.00 0.00 O
|
| 155 |
+
ATOM 154 CG1 ILE A 21 -2.847 33.076 5.778 1.00 0.00 C
|
| 156 |
+
ATOM 155 CG2 ILE A 21 -1.743 31.520 4.123 1.00 0.00 C
|
| 157 |
+
ATOM 156 CD1 ILE A 21 -1.712 33.286 6.771 1.00 0.00 C
|
| 158 |
+
ATOM 157 N ALA A 22 -4.278 28.980 4.326 1.00 0.00 N
|
| 159 |
+
ATOM 158 CA ALA A 22 -4.207 27.687 3.651 1.00 0.00 C
|
| 160 |
+
ATOM 159 C ALA A 22 -5.306 27.555 2.601 1.00 0.00 C
|
| 161 |
+
ATOM 160 CB ALA A 22 -4.307 26.551 4.667 1.00 0.00 C
|
| 162 |
+
ATOM 161 O ALA A 22 -5.058 27.082 1.489 1.00 0.00 O
|
| 163 |
+
ATOM 162 N ARG A 23 -6.480 27.995 2.946 1.00 0.00 N
|
| 164 |
+
ATOM 163 CA ARG A 23 -7.601 27.927 2.015 1.00 0.00 C
|
| 165 |
+
ATOM 164 C ARG A 23 -7.356 28.809 0.795 1.00 0.00 C
|
| 166 |
+
ATOM 165 CB ARG A 23 -8.901 28.340 2.707 1.00 0.00 C
|
| 167 |
+
ATOM 166 O ARG A 23 -7.620 28.401 -0.337 1.00 0.00 O
|
| 168 |
+
ATOM 167 CG ARG A 23 -10.149 28.098 1.872 1.00 0.00 C
|
| 169 |
+
ATOM 168 CD ARG A 23 -11.416 28.461 2.633 1.00 0.00 C
|
| 170 |
+
ATOM 169 NE ARG A 23 -11.648 27.558 3.757 1.00 0.00 N
|
| 171 |
+
ATOM 170 NH1 ARG A 23 -12.633 29.155 5.104 1.00 0.00 N
|
| 172 |
+
ATOM 171 NH2 ARG A 23 -12.383 27.006 5.861 1.00 0.00 N
|
| 173 |
+
ATOM 172 CZ ARG A 23 -12.220 27.908 4.905 1.00 0.00 C
|
| 174 |
+
ATOM 173 N GLU A 24 -6.897 29.963 1.051 1.00 0.00 N
|
| 175 |
+
ATOM 174 CA GLU A 24 -6.632 30.886 -0.048 1.00 0.00 C
|
| 176 |
+
ATOM 175 C GLU A 24 -5.556 30.337 -0.981 1.00 0.00 C
|
| 177 |
+
ATOM 176 CB GLU A 24 -6.214 32.257 0.488 1.00 0.00 C
|
| 178 |
+
ATOM 177 O GLU A 24 -5.673 30.444 -2.203 1.00 0.00 O
|
| 179 |
+
ATOM 178 CG GLU A 24 -7.337 33.013 1.186 1.00 0.00 C
|
| 180 |
+
ATOM 179 CD GLU A 24 -8.562 33.212 0.308 1.00 0.00 C
|
| 181 |
+
ATOM 180 OE1 GLU A 24 -8.405 33.580 -0.879 1.00 0.00 O
|
| 182 |
+
ATOM 181 OE2 GLU A 24 -9.688 32.999 0.811 1.00 0.00 O
|
| 183 |
+
ATOM 182 N LEU A 25 -4.518 29.744 -0.420 1.00 0.00 N
|
| 184 |
+
ATOM 183 CA LEU A 25 -3.456 29.163 -1.233 1.00 0.00 C
|
| 185 |
+
ATOM 184 C LEU A 25 -3.960 27.938 -1.991 1.00 0.00 C
|
| 186 |
+
ATOM 185 CB LEU A 25 -2.259 28.781 -0.359 1.00 0.00 C
|
| 187 |
+
ATOM 186 O LEU A 25 -3.646 27.761 -3.170 1.00 0.00 O
|
| 188 |
+
ATOM 187 CG LEU A 25 -1.433 29.938 0.204 1.00 0.00 C
|
| 189 |
+
ATOM 188 CD1 LEU A 25 -0.328 29.408 1.111 1.00 0.00 C
|
| 190 |
+
ATOM 189 CD2 LEU A 25 -0.849 30.778 -0.926 1.00 0.00 C
|
| 191 |
+
ATOM 190 N ALA A 26 -4.705 27.119 -1.343 1.00 0.00 N
|
| 192 |
+
ATOM 191 CA ALA A 26 -5.263 25.940 -2.000 1.00 0.00 C
|
| 193 |
+
ATOM 192 C ALA A 26 -6.152 26.335 -3.174 1.00 0.00 C
|
| 194 |
+
ATOM 193 CB ALA A 26 -6.050 25.098 -0.999 1.00 0.00 C
|
| 195 |
+
ATOM 194 O ALA A 26 -6.084 25.728 -4.245 1.00 0.00 O
|
| 196 |
+
ATOM 195 N ASP A 27 -6.926 27.370 -2.976 1.00 0.00 N
|
| 197 |
+
ATOM 196 CA ASP A 27 -7.796 27.879 -4.032 1.00 0.00 C
|
| 198 |
+
ATOM 197 C ASP A 27 -6.980 28.391 -5.216 1.00 0.00 C
|
| 199 |
+
ATOM 198 CB ASP A 27 -8.699 28.991 -3.495 1.00 0.00 C
|
| 200 |
+
ATOM 199 O ASP A 27 -7.472 28.431 -6.346 1.00 0.00 O
|
| 201 |
+
ATOM 200 CG ASP A 27 -9.816 28.469 -2.607 1.00 0.00 C
|
| 202 |
+
ATOM 201 OD1 ASP A 27 -10.023 27.238 -2.545 1.00 0.00 O
|
| 203 |
+
ATOM 202 OD2 ASP A 27 -10.497 29.299 -1.965 1.00 0.00 O
|
| 204 |
+
ATOM 203 N ALA A 28 -5.807 28.718 -4.951 1.00 0.00 N
|
| 205 |
+
ATOM 204 CA ALA A 28 -4.939 29.256 -5.995 1.00 0.00 C
|
| 206 |
+
ATOM 205 C ALA A 28 -4.103 28.153 -6.637 1.00 0.00 C
|
| 207 |
+
ATOM 206 CB ALA A 28 -4.031 30.343 -5.424 1.00 0.00 C
|
| 208 |
+
ATOM 207 O ALA A 28 -3.238 28.427 -7.471 1.00 0.00 O
|
| 209 |
+
ATOM 208 N GLY A 29 -4.246 26.850 -6.174 1.00 0.00 N
|
| 210 |
+
ATOM 209 CA GLY A 29 -3.622 25.733 -6.865 1.00 0.00 C
|
| 211 |
+
ATOM 210 C GLY A 29 -2.445 25.146 -6.109 1.00 0.00 C
|
| 212 |
+
ATOM 211 O GLY A 29 -1.776 24.236 -6.602 1.00 0.00 O
|
| 213 |
+
ATOM 212 N TYR A 30 -2.136 25.706 -4.904 1.00 0.00 N
|
| 214 |
+
ATOM 213 CA TYR A 30 -1.073 25.126 -4.091 1.00 0.00 C
|
| 215 |
+
ATOM 214 C TYR A 30 -1.531 23.823 -3.446 1.00 0.00 C
|
| 216 |
+
ATOM 215 CB TYR A 30 -0.621 26.113 -3.011 1.00 0.00 C
|
| 217 |
+
ATOM 216 O TYR A 30 -2.704 23.676 -3.095 1.00 0.00 O
|
| 218 |
+
ATOM 217 CG TYR A 30 0.255 27.225 -3.535 1.00 0.00 C
|
| 219 |
+
ATOM 218 CD1 TYR A 30 1.628 27.227 -3.296 1.00 0.00 C
|
| 220 |
+
ATOM 219 CD2 TYR A 30 -0.286 28.276 -4.266 1.00 0.00 C
|
| 221 |
+
ATOM 220 CE1 TYR A 30 2.440 28.250 -3.774 1.00 0.00 C
|
| 222 |
+
ATOM 221 CE2 TYR A 30 0.516 29.305 -4.750 1.00 0.00 C
|
| 223 |
+
ATOM 222 OH TYR A 30 2.674 30.299 -4.975 1.00 0.00 O
|
| 224 |
+
ATOM 223 CZ TYR A 30 1.876 29.283 -4.500 1.00 0.00 C
|
| 225 |
+
ATOM 224 N GLU A 31 -0.650 22.904 -3.365 1.00 0.00 N
|
| 226 |
+
ATOM 225 CA GLU A 31 -0.743 21.836 -2.375 1.00 0.00 C
|
| 227 |
+
ATOM 226 C GLU A 31 -0.248 22.304 -1.010 1.00 0.00 C
|
| 228 |
+
ATOM 227 CB GLU A 31 0.052 20.610 -2.831 1.00 0.00 C
|
| 229 |
+
ATOM 228 O GLU A 31 0.947 22.547 -0.827 1.00 0.00 O
|
| 230 |
+
ATOM 229 CG GLU A 31 -0.110 19.399 -1.924 1.00 0.00 C
|
| 231 |
+
ATOM 230 CD GLU A 31 0.770 18.225 -2.325 1.00 0.00 C
|
| 232 |
+
ATOM 231 OE1 GLU A 31 1.207 18.169 -3.497 1.00 0.00 O
|
| 233 |
+
ATOM 232 OE2 GLU A 31 1.021 17.356 -1.461 1.00 0.00 O
|
| 234 |
+
ATOM 233 N VAL A 32 -1.187 22.429 -0.034 1.00 0.00 N
|
| 235 |
+
ATOM 234 CA VAL A 32 -0.839 23.062 1.233 1.00 0.00 C
|
| 236 |
+
ATOM 235 C VAL A 32 -0.722 22.002 2.326 1.00 0.00 C
|
| 237 |
+
ATOM 236 CB VAL A 32 -1.879 24.131 1.637 1.00 0.00 C
|
| 238 |
+
ATOM 237 O VAL A 32 -1.635 21.196 2.518 1.00 0.00 O
|
| 239 |
+
ATOM 238 CG1 VAL A 32 -1.474 24.811 2.945 1.00 0.00 C
|
| 240 |
+
ATOM 239 CG2 VAL A 32 -2.042 25.165 0.524 1.00 0.00 C
|
| 241 |
+
ATOM 240 N ASP A 33 0.370 21.952 2.929 1.00 0.00 N
|
| 242 |
+
ATOM 241 CA ASP A 33 0.632 21.201 4.153 1.00 0.00 C
|
| 243 |
+
ATOM 242 C ASP A 33 0.663 22.125 5.368 1.00 0.00 C
|
| 244 |
+
ATOM 243 CB ASP A 33 1.952 20.435 4.041 1.00 0.00 C
|
| 245 |
+
ATOM 244 O ASP A 33 1.569 22.950 5.505 1.00 0.00 O
|
| 246 |
+
ATOM 245 CG ASP A 33 2.162 19.445 5.173 1.00 0.00 C
|
| 247 |
+
ATOM 246 OD1 ASP A 33 1.397 19.477 6.160 1.00 0.00 O
|
| 248 |
+
ATOM 247 OD2 ASP A 33 3.103 18.628 5.078 1.00 0.00 O
|
| 249 |
+
ATOM 248 N SER A 34 -0.308 22.034 6.257 1.00 0.00 N
|
| 250 |
+
ATOM 249 CA SER A 34 -0.426 22.868 7.448 1.00 0.00 C
|
| 251 |
+
ATOM 250 C SER A 34 -0.224 22.049 8.719 1.00 0.00 C
|
| 252 |
+
ATOM 251 CB SER A 34 -1.791 23.557 7.487 1.00 0.00 C
|
| 253 |
+
ATOM 252 O SER A 34 -0.853 21.003 8.896 1.00 0.00 O
|
| 254 |
+
ATOM 253 OG SER A 34 -1.876 24.443 8.590 1.00 0.00 O
|
| 255 |
+
ATOM 254 N ARG A 35 0.625 22.492 9.548 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA ARG A 35 1.009 21.712 10.719 1.00 0.00 C
|
| 257 |
+
ATOM 256 C ARG A 35 1.099 22.596 11.959 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB ARG A 35 2.345 21.006 10.480 1.00 0.00 C
|
| 259 |
+
ATOM 258 O ARG A 35 1.464 23.770 11.867 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG ARG A 35 2.384 20.174 9.209 1.00 0.00 C
|
| 261 |
+
ATOM 260 CD ARG A 35 3.718 19.461 9.041 1.00 0.00 C
|
| 262 |
+
ATOM 261 NE ARG A 35 3.833 18.834 7.728 1.00 0.00 N
|
| 263 |
+
ATOM 262 NH1 ARG A 35 5.946 17.974 8.094 1.00 0.00 N
|
| 264 |
+
ATOM 263 NH2 ARG A 35 4.888 17.613 6.093 1.00 0.00 N
|
| 265 |
+
ATOM 264 CZ ARG A 35 4.888 18.141 7.308 1.00 0.00 C
|
| 266 |
+
ATOM 265 N ASP A 36 0.785 21.967 13.049 1.00 0.00 N
|
| 267 |
+
ATOM 266 CA ASP A 36 1.075 22.542 14.360 1.00 0.00 C
|
| 268 |
+
ATOM 267 C ASP A 36 2.555 22.401 14.707 1.00 0.00 C
|
| 269 |
+
ATOM 268 CB ASP A 36 0.215 21.880 15.438 1.00 0.00 C
|
| 270 |
+
ATOM 269 O ASP A 36 3.157 21.353 14.464 1.00 0.00 O
|
| 271 |
+
ATOM 270 CG ASP A 36 0.247 22.624 16.761 1.00 0.00 C
|
| 272 |
+
ATOM 271 OD1 ASP A 36 1.285 22.590 17.456 1.00 0.00 O
|
| 273 |
+
ATOM 272 OD2 ASP A 36 -0.777 23.249 17.114 1.00 0.00 O
|
| 274 |
+
ATOM 273 N ALA A 37 3.088 23.531 15.299 1.00 0.00 N
|
| 275 |
+
ATOM 274 CA ALA A 37 4.512 23.552 15.622 1.00 0.00 C
|
| 276 |
+
ATOM 275 C ALA A 37 4.877 22.416 16.572 1.00 0.00 C
|
| 277 |
+
ATOM 276 CB ALA A 37 4.898 24.897 16.234 1.00 0.00 C
|
| 278 |
+
ATOM 277 O ALA A 37 6.009 21.927 16.559 1.00 0.00 O
|
| 279 |
+
ATOM 278 N ALA A 38 3.955 21.953 17.394 1.00 0.00 N
|
| 280 |
+
ATOM 279 CA ALA A 38 4.216 20.879 18.349 1.00 0.00 C
|
| 281 |
+
ATOM 280 C ALA A 38 4.428 19.548 17.632 1.00 0.00 C
|
| 282 |
+
ATOM 281 CB ALA A 38 3.067 20.765 19.348 1.00 0.00 C
|
| 283 |
+
ATOM 282 O ALA A 38 4.923 18.588 18.226 1.00 0.00 O
|
| 284 |
+
ATOM 283 N SER A 39 4.066 19.473 16.339 1.00 0.00 N
|
| 285 |
+
ATOM 284 CA SER A 39 4.045 18.182 15.660 1.00 0.00 C
|
| 286 |
+
ATOM 285 C SER A 39 5.156 18.086 14.620 1.00 0.00 C
|
| 287 |
+
ATOM 286 CB SER A 39 2.688 17.950 14.993 1.00 0.00 C
|
| 288 |
+
ATOM 287 O SER A 39 5.172 17.161 13.806 1.00 0.00 O
|
| 289 |
+
ATOM 288 OG SER A 39 2.486 18.867 13.932 1.00 0.00 O
|
| 290 |
+
ATOM 289 N VAL A 40 6.073 19.044 14.612 1.00 0.00 N
|
| 291 |
+
ATOM 290 CA VAL A 40 7.072 19.040 13.549 1.00 0.00 C
|
| 292 |
+
ATOM 291 C VAL A 40 8.464 18.849 14.147 1.00 0.00 C
|
| 293 |
+
ATOM 292 CB VAL A 40 7.023 20.343 12.719 1.00 0.00 C
|
| 294 |
+
ATOM 293 O VAL A 40 8.694 19.175 15.315 1.00 0.00 O
|
| 295 |
+
ATOM 294 CG1 VAL A 40 5.659 20.508 12.051 1.00 0.00 C
|
| 296 |
+
ATOM 295 CG2 VAL A 40 7.338 21.549 13.602 1.00 0.00 C
|
| 297 |
+
ATOM 296 N GLU A 41 9.312 18.251 13.352 1.00 0.00 N
|
| 298 |
+
ATOM 297 CA GLU A 41 10.755 18.233 13.572 1.00 0.00 C
|
| 299 |
+
ATOM 298 C GLU A 41 11.473 19.155 12.590 1.00 0.00 C
|
| 300 |
+
ATOM 299 CB GLU A 41 11.300 16.808 13.450 1.00 0.00 C
|
| 301 |
+
ATOM 300 O GLU A 41 11.095 19.241 11.420 1.00 0.00 O
|
| 302 |
+
ATOM 301 CG GLU A 41 10.722 15.839 14.471 1.00 0.00 C
|
| 303 |
+
ATOM 302 CD GLU A 41 11.204 16.105 15.890 1.00 0.00 C
|
| 304 |
+
ATOM 303 OE1 GLU A 41 12.401 16.422 16.074 1.00 0.00 O
|
| 305 |
+
ATOM 304 OE2 GLU A 41 10.377 15.994 16.823 1.00 0.00 O
|
| 306 |
+
ATOM 305 N ALA A 42 12.465 19.833 13.100 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA ALA A 42 13.109 20.897 12.336 1.00 0.00 C
|
| 308 |
+
ATOM 307 C ALA A 42 13.925 20.326 11.179 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB ALA A 42 14.000 21.742 13.244 1.00 0.00 C
|
| 310 |
+
ATOM 309 O ALA A 42 14.043 20.954 10.125 1.00 0.00 O
|
| 311 |
+
ATOM 310 N GLY A 43 14.512 19.198 11.244 1.00 0.00 N
|
| 312 |
+
ATOM 311 CA GLY A 43 15.401 18.666 10.224 1.00 0.00 C
|
| 313 |
+
ATOM 312 C GLY A 43 14.779 18.647 8.841 1.00 0.00 C
|
| 314 |
+
ATOM 313 O GLY A 43 13.764 17.981 8.621 1.00 0.00 O
|
| 315 |
+
ATOM 314 N GLY A 44 15.338 19.390 7.990 1.00 0.00 N
|
| 316 |
+
ATOM 315 CA GLY A 44 14.919 19.416 6.597 1.00 0.00 C
|
| 317 |
+
ATOM 316 C GLY A 44 13.459 19.788 6.420 1.00 0.00 C
|
| 318 |
+
ATOM 317 O GLY A 44 12.853 19.475 5.393 1.00 0.00 O
|
| 319 |
+
ATOM 318 N LEU A 45 12.862 20.443 7.285 1.00 0.00 N
|
| 320 |
+
ATOM 319 CA LEU A 45 11.431 20.723 7.320 1.00 0.00 C
|
| 321 |
+
ATOM 320 C LEU A 45 11.004 21.527 6.096 1.00 0.00 C
|
| 322 |
+
ATOM 321 CB LEU A 45 11.064 21.482 8.598 1.00 0.00 C
|
| 323 |
+
ATOM 322 O LEU A 45 9.903 21.335 5.576 1.00 0.00 O
|
| 324 |
+
ATOM 323 CG LEU A 45 9.586 21.836 8.774 1.00 0.00 C
|
| 325 |
+
ATOM 324 CD1 LEU A 45 8.743 20.569 8.851 1.00 0.00 C
|
| 326 |
+
ATOM 325 CD2 LEU A 45 9.387 22.694 10.019 1.00 0.00 C
|
| 327 |
+
ATOM 326 N PHE A 46 11.856 22.339 5.598 1.00 0.00 N
|
| 328 |
+
ATOM 327 CA PHE A 46 11.488 23.234 4.508 1.00 0.00 C
|
| 329 |
+
ATOM 328 C PHE A 46 11.705 22.561 3.158 1.00 0.00 C
|
| 330 |
+
ATOM 329 CB PHE A 46 12.296 24.533 4.583 1.00 0.00 C
|
| 331 |
+
ATOM 330 O PHE A 46 11.252 23.064 2.128 1.00 0.00 O
|
| 332 |
+
ATOM 331 CG PHE A 46 11.907 25.425 5.730 1.00 0.00 C
|
| 333 |
+
ATOM 332 CD1 PHE A 46 11.011 24.986 6.697 1.00 0.00 C
|
| 334 |
+
ATOM 333 CD2 PHE A 46 12.438 26.704 5.843 1.00 0.00 C
|
| 335 |
+
ATOM 334 CE1 PHE A 46 10.649 25.810 7.761 1.00 0.00 C
|
| 336 |
+
ATOM 335 CE2 PHE A 46 12.081 27.532 6.903 1.00 0.00 C
|
| 337 |
+
ATOM 336 CZ PHE A 46 11.185 27.084 7.861 1.00 0.00 C
|
| 338 |
+
ATOM 337 N GLU A 47 12.436 21.478 3.146 1.00 0.00 N
|
| 339 |
+
ATOM 338 CA GLU A 47 12.827 20.816 1.905 1.00 0.00 C
|
| 340 |
+
ATOM 339 C GLU A 47 11.609 20.287 1.154 1.00 0.00 C
|
| 341 |
+
ATOM 340 CB GLU A 47 13.806 19.674 2.189 1.00 0.00 C
|
| 342 |
+
ATOM 341 O GLU A 47 10.712 19.693 1.756 1.00 0.00 O
|
| 343 |
+
ATOM 342 CG GLU A 47 15.132 20.133 2.780 1.00 0.00 C
|
| 344 |
+
ATOM 343 CD GLU A 47 16.094 18.989 3.057 1.00 0.00 C
|
| 345 |
+
ATOM 344 OE1 GLU A 47 15.803 17.840 2.652 1.00 0.00 O
|
| 346 |
+
ATOM 345 OE2 GLU A 47 17.145 19.242 3.686 1.00 0.00 O
|
| 347 |
+
ATOM 346 N GLY A 48 11.599 20.607 -0.178 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA GLY A 48 10.541 20.100 -1.036 1.00 0.00 C
|
| 349 |
+
ATOM 348 C GLY A 48 9.371 21.056 -1.170 1.00 0.00 C
|
| 350 |
+
ATOM 349 O GLY A 48 8.428 20.792 -1.920 1.00 0.00 O
|
| 351 |
+
ATOM 350 N PHE A 49 9.448 22.158 -0.396 1.00 0.00 N
|
| 352 |
+
ATOM 351 CA PHE A 49 8.373 23.139 -0.484 1.00 0.00 C
|
| 353 |
+
ATOM 352 C PHE A 49 8.826 24.369 -1.261 1.00 0.00 C
|
| 354 |
+
ATOM 353 CB PHE A 49 7.898 23.547 0.914 1.00 0.00 C
|
| 355 |
+
ATOM 354 O PHE A 49 9.971 24.808 -1.127 1.00 0.00 O
|
| 356 |
+
ATOM 355 CG PHE A 49 7.248 22.429 1.684 1.00 0.00 C
|
| 357 |
+
ATOM 356 CD1 PHE A 49 5.925 22.079 1.443 1.00 0.00 C
|
| 358 |
+
ATOM 357 CD2 PHE A 49 7.959 21.729 2.649 1.00 0.00 C
|
| 359 |
+
ATOM 358 CE1 PHE A 49 5.319 21.046 2.154 1.00 0.00 C
|
| 360 |
+
ATOM 359 CE2 PHE A 49 7.362 20.695 3.363 1.00 0.00 C
|
| 361 |
+
ATOM 360 CZ PHE A 49 6.042 20.355 3.116 1.00 0.00 C
|
| 362 |
+
ATOM 361 N ASP A 50 7.904 24.983 -2.052 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA ASP A 50 8.146 26.192 -2.833 1.00 0.00 C
|
| 364 |
+
ATOM 363 C ASP A 50 7.958 27.444 -1.977 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB ASP A 50 7.218 26.242 -4.048 1.00 0.00 C
|
| 366 |
+
ATOM 365 O ASP A 50 8.554 28.487 -2.256 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG ASP A 50 7.374 25.039 -4.963 1.00 0.00 C
|
| 368 |
+
ATOM 367 OD1 ASP A 50 8.474 24.838 -5.522 1.00 0.00 O
|
| 369 |
+
ATOM 368 OD2 ASP A 50 6.389 24.289 -5.127 1.00 0.00 O
|
| 370 |
+
ATOM 369 N LEU A 51 7.146 27.356 -0.995 1.00 0.00 N
|
| 371 |
+
ATOM 370 CA LEU A 51 6.772 28.439 -0.092 1.00 0.00 C
|
| 372 |
+
ATOM 371 C LEU A 51 6.582 27.921 1.329 1.00 0.00 C
|
| 373 |
+
ATOM 372 CB LEU A 51 5.489 29.121 -0.575 1.00 0.00 C
|
| 374 |
+
ATOM 373 O LEU A 51 5.957 26.879 1.536 1.00 0.00 O
|
| 375 |
+
ATOM 374 CG LEU A 51 4.908 30.198 0.342 1.00 0.00 C
|
| 376 |
+
ATOM 375 CD1 LEU A 51 5.888 31.357 0.487 1.00 0.00 C
|
| 377 |
+
ATOM 376 CD2 LEU A 51 3.567 30.690 -0.195 1.00 0.00 C
|
| 378 |
+
ATOM 377 N VAL A 52 7.161 28.665 2.265 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA VAL A 52 7.025 28.314 3.675 1.00 0.00 C
|
| 380 |
+
ATOM 379 C VAL A 52 6.486 29.510 4.456 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB VAL A 52 8.371 27.849 4.276 1.00 0.00 C
|
| 382 |
+
ATOM 381 O VAL A 52 7.018 30.618 4.354 1.00 0.00 O
|
| 383 |
+
ATOM 382 CG1 VAL A 52 8.213 27.515 5.758 1.00 0.00 C
|
| 384 |
+
ATOM 383 CG2 VAL A 52 8.908 26.642 3.508 1.00 0.00 C
|
| 385 |
+
ATOM 384 N LEU A 53 5.443 29.298 5.221 1.00 0.00 N
|
| 386 |
+
ATOM 385 CA LEU A 53 4.831 30.310 6.076 1.00 0.00 C
|
| 387 |
+
ATOM 386 C LEU A 53 4.892 29.893 7.541 1.00 0.00 C
|
| 388 |
+
ATOM 387 CB LEU A 53 3.377 30.553 5.661 1.00 0.00 C
|
| 389 |
+
ATOM 388 O LEU A 53 4.475 28.787 7.894 1.00 0.00 O
|
| 390 |
+
ATOM 389 CG LEU A 53 3.133 30.838 4.179 1.00 0.00 C
|
| 391 |
+
ATOM 390 CD1 LEU A 53 1.637 30.881 3.888 1.00 0.00 C
|
| 392 |
+
ATOM 391 CD2 LEU A 53 3.801 32.145 3.768 1.00 0.00 C
|
| 393 |
+
ATOM 392 N LEU A 54 5.383 30.783 8.337 1.00 0.00 N
|
| 394 |
+
ATOM 393 CA LEU A 54 5.488 30.513 9.766 1.00 0.00 C
|
| 395 |
+
ATOM 394 C LEU A 54 4.630 31.486 10.568 1.00 0.00 C
|
| 396 |
+
ATOM 395 CB LEU A 54 6.946 30.606 10.223 1.00 0.00 C
|
| 397 |
+
ATOM 396 O LEU A 54 4.748 32.703 10.407 1.00 0.00 O
|
| 398 |
+
ATOM 397 CG LEU A 54 7.931 29.651 9.545 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD1 LEU A 54 9.325 29.816 10.143 1.00 0.00 C
|
| 400 |
+
ATOM 399 CD2 LEU A 54 7.455 28.209 9.676 1.00 0.00 C
|
| 401 |
+
ATOM 400 N GLY A 55 3.800 30.946 11.406 1.00 0.00 N
|
| 402 |
+
ATOM 401 CA GLY A 55 2.912 31.733 12.245 1.00 0.00 C
|
| 403 |
+
ATOM 402 C GLY A 55 3.141 31.514 13.729 1.00 0.00 C
|
| 404 |
+
ATOM 403 O GLY A 55 3.207 30.372 14.190 1.00 0.00 O
|
| 405 |
+
ATOM 404 N CYS A 56 3.205 32.564 14.464 1.00 0.00 N
|
| 406 |
+
ATOM 405 CA CYS A 56 3.420 32.417 15.898 1.00 0.00 C
|
| 407 |
+
ATOM 406 C CYS A 56 2.798 33.576 16.665 1.00 0.00 C
|
| 408 |
+
ATOM 407 CB CYS A 56 4.913 32.330 16.211 1.00 0.00 C
|
| 409 |
+
ATOM 408 O CYS A 56 3.085 34.741 16.381 1.00 0.00 O
|
| 410 |
+
ATOM 409 SG CYS A 56 5.275 31.968 17.943 1.00 0.00 S
|
| 411 |
+
ATOM 410 N SER A 57 1.977 33.302 17.621 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA SER A 57 1.461 34.358 18.486 1.00 0.00 C
|
| 413 |
+
ATOM 412 C SER A 57 2.544 34.878 19.427 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB SER A 57 0.269 33.853 19.298 1.00 0.00 C
|
| 415 |
+
ATOM 414 O SER A 57 3.503 34.166 19.734 1.00 0.00 O
|
| 416 |
+
ATOM 415 OG SER A 57 0.612 32.683 20.022 1.00 0.00 O
|
| 417 |
+
ATOM 416 N THR A 58 2.401 36.114 19.788 1.00 0.00 N
|
| 418 |
+
ATOM 417 CA THR A 58 3.331 36.747 20.715 1.00 0.00 C
|
| 419 |
+
ATOM 418 C THR A 58 2.741 36.798 22.122 1.00 0.00 C
|
| 420 |
+
ATOM 419 CB THR A 58 3.693 38.173 20.256 1.00 0.00 C
|
| 421 |
+
ATOM 420 O THR A 58 1.583 37.176 22.302 1.00 0.00 O
|
| 422 |
+
ATOM 421 CG2 THR A 58 4.690 38.821 21.212 1.00 0.00 C
|
| 423 |
+
ATOM 422 OG1 THR A 58 4.271 38.114 18.947 1.00 0.00 O
|
| 424 |
+
ATOM 423 N TRP A 59 3.527 36.363 22.887 1.00 0.00 N
|
| 425 |
+
ATOM 424 CA TRP A 59 3.221 36.442 24.311 1.00 0.00 C
|
| 426 |
+
ATOM 425 C TRP A 59 4.281 37.251 25.052 1.00 0.00 C
|
| 427 |
+
ATOM 426 CB TRP A 59 3.115 35.041 24.917 1.00 0.00 C
|
| 428 |
+
ATOM 427 O TRP A 59 5.249 37.718 24.447 1.00 0.00 O
|
| 429 |
+
ATOM 428 CG TRP A 59 1.985 34.223 24.368 1.00 0.00 C
|
| 430 |
+
ATOM 429 CD1 TRP A 59 2.008 33.427 23.257 1.00 0.00 C
|
| 431 |
+
ATOM 430 CD2 TRP A 59 0.661 34.127 24.903 1.00 0.00 C
|
| 432 |
+
ATOM 431 CE2 TRP A 59 -0.067 33.252 24.065 1.00 0.00 C
|
| 433 |
+
ATOM 432 CE3 TRP A 59 0.019 34.695 26.011 1.00 0.00 C
|
| 434 |
+
ATOM 433 NE1 TRP A 59 0.778 32.840 23.070 1.00 0.00 N
|
| 435 |
+
ATOM 434 CH2 TRP A 59 -2.010 33.503 25.392 1.00 0.00 C
|
| 436 |
+
ATOM 435 CZ2 TRP A 59 -1.406 32.933 24.302 1.00 0.00 C
|
| 437 |
+
ATOM 436 CZ3 TRP A 59 -1.314 34.375 26.245 1.00 0.00 C
|
| 438 |
+
ATOM 437 N GLY A 60 4.055 37.510 26.300 1.00 0.00 N
|
| 439 |
+
ATOM 438 CA GLY A 60 5.054 38.100 27.177 1.00 0.00 C
|
| 440 |
+
ATOM 439 C GLY A 60 4.788 39.560 27.489 1.00 0.00 C
|
| 441 |
+
ATOM 440 O GLY A 60 4.284 40.300 26.641 1.00 0.00 O
|
| 442 |
+
ATOM 441 N ASP A 61 5.135 39.987 28.730 1.00 0.00 N
|
| 443 |
+
ATOM 442 CA ASP A 61 4.914 41.342 29.225 1.00 0.00 C
|
| 444 |
+
ATOM 443 C ASP A 61 6.197 42.168 29.158 1.00 0.00 C
|
| 445 |
+
ATOM 444 CB ASP A 61 4.383 41.310 30.659 1.00 0.00 C
|
| 446 |
+
ATOM 445 O ASP A 61 6.163 43.352 28.820 1.00 0.00 O
|
| 447 |
+
ATOM 446 CG ASP A 61 2.927 40.887 30.744 1.00 0.00 C
|
| 448 |
+
ATOM 447 OD1 ASP A 61 2.207 40.977 29.728 1.00 0.00 O
|
| 449 |
+
ATOM 448 OD2 ASP A 61 2.496 40.463 31.838 1.00 0.00 O
|
| 450 |
+
ATOM 449 N ASP A 62 7.302 41.623 29.355 1.00 0.00 N
|
| 451 |
+
ATOM 450 CA ASP A 62 8.541 42.371 29.549 1.00 0.00 C
|
| 452 |
+
ATOM 451 C ASP A 62 9.506 42.144 28.388 1.00 0.00 C
|
| 453 |
+
ATOM 452 CB ASP A 62 9.205 41.977 30.870 1.00 0.00 C
|
| 454 |
+
ATOM 453 O ASP A 62 10.485 42.877 28.235 1.00 0.00 O
|
| 455 |
+
ATOM 454 CG ASP A 62 8.422 42.437 32.087 1.00 0.00 C
|
| 456 |
+
ATOM 455 OD1 ASP A 62 7.716 43.465 32.006 1.00 0.00 O
|
| 457 |
+
ATOM 456 OD2 ASP A 62 8.514 41.766 33.138 1.00 0.00 O
|
| 458 |
+
ATOM 457 N SER A 63 9.242 41.034 27.638 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA SER A 63 10.058 40.708 26.473 1.00 0.00 C
|
| 460 |
+
ATOM 459 C SER A 63 9.252 39.936 25.433 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB SER A 63 11.284 39.893 26.888 1.00 0.00 C
|
| 462 |
+
ATOM 461 O SER A 63 8.141 39.482 25.713 1.00 0.00 O
|
| 463 |
+
ATOM 462 OG SER A 63 10.897 38.635 27.414 1.00 0.00 O
|
| 464 |
+
ATOM 463 N ILE A 64 9.763 39.860 24.342 1.00 0.00 N
|
| 465 |
+
ATOM 464 CA ILE A 64 9.134 39.060 23.296 1.00 0.00 C
|
| 466 |
+
ATOM 465 C ILE A 64 9.140 37.587 23.701 1.00 0.00 C
|
| 467 |
+
ATOM 466 CB ILE A 64 9.848 39.244 21.938 1.00 0.00 C
|
| 468 |
+
ATOM 467 O ILE A 64 10.196 37.019 23.987 1.00 0.00 O
|
| 469 |
+
ATOM 468 CG1 ILE A 64 9.754 40.705 21.481 1.00 0.00 C
|
| 470 |
+
ATOM 469 CG2 ILE A 64 9.257 38.303 20.885 1.00 0.00 C
|
| 471 |
+
ATOM 470 CD1 ILE A 64 10.670 41.048 20.314 1.00 0.00 C
|
| 472 |
+
ATOM 471 N GLU A 65 7.989 36.989 23.733 1.00 0.00 N
|
| 473 |
+
ATOM 472 CA GLU A 65 7.878 35.555 23.974 1.00 0.00 C
|
| 474 |
+
ATOM 473 C GLU A 65 7.104 34.864 22.854 1.00 0.00 C
|
| 475 |
+
ATOM 474 CB GLU A 65 7.204 35.286 25.322 1.00 0.00 C
|
| 476 |
+
ATOM 475 O GLU A 65 5.979 35.256 22.537 1.00 0.00 O
|
| 477 |
+
ATOM 476 CG GLU A 65 8.007 35.772 26.519 1.00 0.00 C
|
| 478 |
+
ATOM 477 CD GLU A 65 7.320 35.508 27.850 1.00 0.00 C
|
| 479 |
+
ATOM 478 OE1 GLU A 65 6.271 34.825 27.866 1.00 0.00 O
|
| 480 |
+
ATOM 479 OE2 GLU A 65 7.834 35.991 28.884 1.00 0.00 O
|
| 481 |
+
ATOM 480 N LEU A 66 7.728 33.899 22.356 1.00 0.00 N
|
| 482 |
+
ATOM 481 CA LEU A 66 7.078 33.042 21.371 1.00 0.00 C
|
| 483 |
+
ATOM 482 C LEU A 66 6.130 32.058 22.048 1.00 0.00 C
|
| 484 |
+
ATOM 483 CB LEU A 66 8.124 32.279 20.552 1.00 0.00 C
|
| 485 |
+
ATOM 484 O LEU A 66 6.272 31.773 23.240 1.00 0.00 O
|
| 486 |
+
ATOM 485 CG LEU A 66 8.896 33.093 19.513 1.00 0.00 C
|
| 487 |
+
ATOM 486 CD1 LEU A 66 10.084 33.794 20.163 1.00 0.00 C
|
| 488 |
+
ATOM 487 CD2 LEU A 66 9.358 32.198 18.368 1.00 0.00 C
|
| 489 |
+
ATOM 488 N GLN A 67 5.063 31.631 21.295 1.00 0.00 N
|
| 490 |
+
ATOM 489 CA GLN A 67 4.206 30.547 21.761 1.00 0.00 C
|
| 491 |
+
ATOM 490 C GLN A 67 5.020 29.292 22.063 1.00 0.00 C
|
| 492 |
+
ATOM 491 CB GLN A 67 3.124 30.233 20.725 1.00 0.00 C
|
| 493 |
+
ATOM 492 O GLN A 67 5.913 28.925 21.296 1.00 0.00 O
|
| 494 |
+
ATOM 493 CG GLN A 67 2.003 29.349 21.254 1.00 0.00 C
|
| 495 |
+
ATOM 494 CD GLN A 67 2.333 27.871 21.171 1.00 0.00 C
|
| 496 |
+
ATOM 495 NE2 GLN A 67 1.728 27.077 22.048 1.00 0.00 N
|
| 497 |
+
ATOM 496 OE1 GLN A 67 3.126 27.444 20.325 1.00 0.00 O
|
| 498 |
+
ATOM 497 N ASP A 68 4.719 28.607 23.159 1.00 0.00 N
|
| 499 |
+
ATOM 498 CA ASP A 68 5.570 27.573 23.738 1.00 0.00 C
|
| 500 |
+
ATOM 499 C ASP A 68 5.854 26.466 22.725 1.00 0.00 C
|
| 501 |
+
ATOM 500 CB ASP A 68 4.924 26.984 24.992 1.00 0.00 C
|
| 502 |
+
ATOM 501 O ASP A 68 6.983 25.979 22.628 1.00 0.00 O
|
| 503 |
+
ATOM 502 CG ASP A 68 5.049 27.890 26.205 1.00 0.00 C
|
| 504 |
+
ATOM 503 OD1 ASP A 68 5.809 28.882 26.150 1.00 0.00 O
|
| 505 |
+
ATOM 504 OD2 ASP A 68 4.384 27.608 27.225 1.00 0.00 O
|
| 506 |
+
ATOM 505 N ASP A 69 4.936 26.082 22.012 1.00 0.00 N
|
| 507 |
+
ATOM 506 CA ASP A 69 5.100 24.954 21.098 1.00 0.00 C
|
| 508 |
+
ATOM 507 C ASP A 69 5.940 25.348 19.886 1.00 0.00 C
|
| 509 |
+
ATOM 508 CB ASP A 69 3.738 24.427 20.645 1.00 0.00 C
|
| 510 |
+
ATOM 509 O ASP A 69 6.371 24.487 19.115 1.00 0.00 O
|
| 511 |
+
ATOM 510 CG ASP A 69 2.967 23.741 21.760 1.00 0.00 C
|
| 512 |
+
ATOM 511 OD1 ASP A 69 3.595 23.243 22.719 1.00 0.00 O
|
| 513 |
+
ATOM 512 OD2 ASP A 69 1.720 23.697 21.678 1.00 0.00 O
|
| 514 |
+
ATOM 513 N PHE A 70 6.104 26.638 19.694 1.00 0.00 N
|
| 515 |
+
ATOM 514 CA PHE A 70 6.877 27.091 18.544 1.00 0.00 C
|
| 516 |
+
ATOM 515 C PHE A 70 8.358 27.191 18.892 1.00 0.00 C
|
| 517 |
+
ATOM 516 CB PHE A 70 6.363 28.446 18.048 1.00 0.00 C
|
| 518 |
+
ATOM 517 O PHE A 70 9.214 27.144 18.006 1.00 0.00 O
|
| 519 |
+
ATOM 518 CG PHE A 70 6.711 28.740 16.614 1.00 0.00 C
|
| 520 |
+
ATOM 519 CD1 PHE A 70 7.943 29.287 16.282 1.00 0.00 C
|
| 521 |
+
ATOM 520 CD2 PHE A 70 5.803 28.469 15.598 1.00 0.00 C
|
| 522 |
+
ATOM 521 CE1 PHE A 70 8.268 29.560 14.954 1.00 0.00 C
|
| 523 |
+
ATOM 522 CE2 PHE A 70 6.121 28.740 14.270 1.00 0.00 C
|
| 524 |
+
ATOM 523 CZ PHE A 70 7.353 29.285 13.950 1.00 0.00 C
|
| 525 |
+
ATOM 524 N ILE A 71 8.751 27.220 20.175 1.00 0.00 N
|
| 526 |
+
ATOM 525 CA ILE A 71 10.095 27.517 20.655 1.00 0.00 C
|
| 527 |
+
ATOM 526 C ILE A 71 11.071 26.457 20.150 1.00 0.00 C
|
| 528 |
+
ATOM 527 CB ILE A 71 10.140 27.595 22.198 1.00 0.00 C
|
| 529 |
+
ATOM 528 O ILE A 71 12.150 26.784 19.653 1.00 0.00 O
|
| 530 |
+
ATOM 529 CG1 ILE A 71 9.385 28.834 22.693 1.00 0.00 C
|
| 531 |
+
ATOM 530 CG2 ILE A 71 11.588 27.600 22.697 1.00 0.00 C
|
| 532 |
+
ATOM 531 CD1 ILE A 71 9.226 28.898 24.205 1.00 0.00 C
|
| 533 |
+
ATOM 532 N PRO A 72 10.701 25.178 20.206 1.00 0.00 N
|
| 534 |
+
ATOM 533 CA PRO A 72 11.666 24.199 19.702 1.00 0.00 C
|
| 535 |
+
ATOM 534 C PRO A 72 11.997 24.403 18.226 1.00 0.00 C
|
| 536 |
+
ATOM 535 CB PRO A 72 10.958 22.860 19.922 1.00 0.00 C
|
| 537 |
+
ATOM 536 O PRO A 72 13.157 24.269 17.825 1.00 0.00 O
|
| 538 |
+
ATOM 537 CG PRO A 72 10.064 23.089 21.098 1.00 0.00 C
|
| 539 |
+
ATOM 538 CD PRO A 72 9.493 24.474 21.001 1.00 0.00 C
|
| 540 |
+
ATOM 539 N LEU A 73 11.005 24.642 17.373 1.00 0.00 N
|
| 541 |
+
ATOM 540 CA LEU A 73 11.266 24.948 15.971 1.00 0.00 C
|
| 542 |
+
ATOM 541 C LEU A 73 12.118 26.205 15.838 1.00 0.00 C
|
| 543 |
+
ATOM 542 CB LEU A 73 9.950 25.125 15.208 1.00 0.00 C
|
| 544 |
+
ATOM 543 O LEU A 73 13.099 26.220 15.091 1.00 0.00 O
|
| 545 |
+
ATOM 544 CG LEU A 73 10.070 25.540 13.740 1.00 0.00 C
|
| 546 |
+
ATOM 545 CD1 LEU A 73 10.839 24.485 12.951 1.00 0.00 C
|
| 547 |
+
ATOM 546 CD2 LEU A 73 8.688 25.766 13.135 1.00 0.00 C
|
| 548 |
+
ATOM 547 N PHE A 74 11.802 27.273 16.577 1.00 0.00 N
|
| 549 |
+
ATOM 548 CA PHE A 74 12.564 28.515 16.523 1.00 0.00 C
|
| 550 |
+
ATOM 549 C PHE A 74 14.030 28.266 16.860 1.00 0.00 C
|
| 551 |
+
ATOM 550 CB PHE A 74 11.973 29.551 17.484 1.00 0.00 C
|
| 552 |
+
ATOM 551 O PHE A 74 14.924 28.744 16.158 1.00 0.00 O
|
| 553 |
+
ATOM 552 CG PHE A 74 12.738 30.847 17.524 1.00 0.00 C
|
| 554 |
+
ATOM 553 CD1 PHE A 74 12.547 31.814 16.546 1.00 0.00 C
|
| 555 |
+
ATOM 554 CD2 PHE A 74 13.649 31.097 18.543 1.00 0.00 C
|
| 556 |
+
ATOM 555 CE1 PHE A 74 13.254 33.013 16.581 1.00 0.00 C
|
| 557 |
+
ATOM 556 CE2 PHE A 74 14.359 32.294 18.584 1.00 0.00 C
|
| 558 |
+
ATOM 557 CZ PHE A 74 14.160 33.250 17.602 1.00 0.00 C
|
| 559 |
+
ATOM 558 N ASP A 75 14.271 27.444 17.868 1.00 0.00 N
|
| 560 |
+
ATOM 559 CA ASP A 75 15.620 27.174 18.358 1.00 0.00 C
|
| 561 |
+
ATOM 560 C ASP A 75 16.412 26.340 17.354 1.00 0.00 C
|
| 562 |
+
ATOM 561 CB ASP A 75 15.566 26.457 19.710 1.00 0.00 C
|
| 563 |
+
ATOM 562 O ASP A 75 17.644 26.302 17.405 1.00 0.00 O
|
| 564 |
+
ATOM 563 CG ASP A 75 15.134 27.367 20.846 1.00 0.00 C
|
| 565 |
+
ATOM 564 OD1 ASP A 75 15.133 28.605 20.671 1.00 0.00 O
|
| 566 |
+
ATOM 565 OD2 ASP A 75 14.792 26.842 21.928 1.00 0.00 O
|
| 567 |
+
ATOM 566 N SER A 76 15.708 25.746 16.454 1.00 0.00 N
|
| 568 |
+
ATOM 567 CA SER A 76 16.379 24.818 15.548 1.00 0.00 C
|
| 569 |
+
ATOM 568 C SER A 76 16.144 25.201 14.091 1.00 0.00 C
|
| 570 |
+
ATOM 569 CB SER A 76 15.898 23.388 15.793 1.00 0.00 C
|
| 571 |
+
ATOM 570 O SER A 76 16.228 24.353 13.201 1.00 0.00 O
|
| 572 |
+
ATOM 571 OG SER A 76 16.209 22.971 17.111 1.00 0.00 O
|
| 573 |
+
ATOM 572 N LEU A 77 15.790 26.417 13.841 1.00 0.00 N
|
| 574 |
+
ATOM 573 CA LEU A 77 15.483 26.840 12.480 1.00 0.00 C
|
| 575 |
+
ATOM 574 C LEU A 77 16.663 26.579 11.550 1.00 0.00 C
|
| 576 |
+
ATOM 575 CB LEU A 77 15.114 28.326 12.451 1.00 0.00 C
|
| 577 |
+
ATOM 576 O LEU A 77 16.477 26.353 10.352 1.00 0.00 O
|
| 578 |
+
ATOM 577 CG LEU A 77 13.663 28.671 12.787 1.00 0.00 C
|
| 579 |
+
ATOM 578 CD1 LEU A 77 13.482 30.183 12.864 1.00 0.00 C
|
| 580 |
+
ATOM 579 CD2 LEU A 77 12.716 28.065 11.758 1.00 0.00 C
|
| 581 |
+
ATOM 580 N GLU A 78 17.877 26.583 12.045 1.00 0.00 N
|
| 582 |
+
ATOM 581 CA GLU A 78 19.071 26.350 11.237 1.00 0.00 C
|
| 583 |
+
ATOM 582 C GLU A 78 19.079 24.938 10.660 1.00 0.00 C
|
| 584 |
+
ATOM 583 CB GLU A 78 20.335 26.588 12.065 1.00 0.00 C
|
| 585 |
+
ATOM 584 O GLU A 78 19.808 24.656 9.706 1.00 0.00 O
|
| 586 |
+
ATOM 585 CG GLU A 78 20.494 25.627 13.234 1.00 0.00 C
|
| 587 |
+
ATOM 586 CD GLU A 78 19.813 26.110 14.505 1.00 0.00 C
|
| 588 |
+
ATOM 587 OE1 GLU A 78 18.952 27.014 14.427 1.00 0.00 O
|
| 589 |
+
ATOM 588 OE2 GLU A 78 20.145 25.580 15.589 1.00 0.00 O
|
| 590 |
+
ATOM 589 N GLU A 79 18.256 24.037 11.167 1.00 0.00 N
|
| 591 |
+
ATOM 590 CA GLU A 79 18.208 22.646 10.726 1.00 0.00 C
|
| 592 |
+
ATOM 591 C GLU A 79 17.148 22.445 9.647 1.00 0.00 C
|
| 593 |
+
ATOM 592 CB GLU A 79 17.933 21.715 11.912 1.00 0.00 C
|
| 594 |
+
ATOM 593 O GLU A 79 17.027 21.356 9.083 1.00 0.00 O
|
| 595 |
+
ATOM 594 CG GLU A 79 18.997 21.773 12.997 1.00 0.00 C
|
| 596 |
+
ATOM 595 CD GLU A 79 18.645 20.950 14.226 1.00 0.00 C
|
| 597 |
+
ATOM 596 OE1 GLU A 79 17.681 20.152 14.167 1.00 0.00 O
|
| 598 |
+
ATOM 597 OE2 GLU A 79 19.337 21.104 15.257 1.00 0.00 O
|
| 599 |
+
ATOM 598 N THR A 80 16.371 23.450 9.279 1.00 0.00 N
|
| 600 |
+
ATOM 599 CA THR A 80 15.150 23.272 8.499 1.00 0.00 C
|
| 601 |
+
ATOM 600 C THR A 80 15.463 23.229 7.006 1.00 0.00 C
|
| 602 |
+
ATOM 601 CB THR A 80 14.139 24.398 8.783 1.00 0.00 C
|
| 603 |
+
ATOM 602 O THR A 80 14.623 22.820 6.203 1.00 0.00 O
|
| 604 |
+
ATOM 603 CG2 THR A 80 13.694 24.382 10.241 1.00 0.00 C
|
| 605 |
+
ATOM 604 OG1 THR A 80 14.746 25.663 8.493 1.00 0.00 O
|
| 606 |
+
ATOM 605 N GLY A 81 16.688 23.724 6.592 1.00 0.00 N
|
| 607 |
+
ATOM 606 CA GLY A 81 16.973 23.959 5.185 1.00 0.00 C
|
| 608 |
+
ATOM 607 C GLY A 81 16.443 25.289 4.684 1.00 0.00 C
|
| 609 |
+
ATOM 608 O GLY A 81 15.977 25.389 3.546 1.00 0.00 O
|
| 610 |
+
ATOM 609 N ALA A 82 16.485 26.297 5.490 1.00 0.00 N
|
| 611 |
+
ATOM 610 CA ALA A 82 15.884 27.600 5.216 1.00 0.00 C
|
| 612 |
+
ATOM 611 C ALA A 82 16.654 28.342 4.129 1.00 0.00 C
|
| 613 |
+
ATOM 612 CB ALA A 82 15.829 28.438 6.492 1.00 0.00 C
|
| 614 |
+
ATOM 613 O ALA A 82 16.101 29.211 3.451 1.00 0.00 O
|
| 615 |
+
ATOM 614 N GLN A 83 17.873 28.143 3.935 1.00 0.00 N
|
| 616 |
+
ATOM 615 CA GLN A 83 18.688 28.904 2.993 1.00 0.00 C
|
| 617 |
+
ATOM 616 C GLN A 83 18.065 28.904 1.600 1.00 0.00 C
|
| 618 |
+
ATOM 617 CB GLN A 83 20.108 28.339 2.932 1.00 0.00 C
|
| 619 |
+
ATOM 618 O GLN A 83 17.771 27.843 1.046 1.00 0.00 O
|
| 620 |
+
ATOM 619 CG GLN A 83 21.058 29.154 2.066 1.00 0.00 C
|
| 621 |
+
ATOM 620 CD GLN A 83 22.503 28.710 2.200 1.00 0.00 C
|
| 622 |
+
ATOM 621 NE2 GLN A 83 23.418 29.489 1.635 1.00 0.00 N
|
| 623 |
+
ATOM 622 OE1 GLN A 83 22.794 27.674 2.807 1.00 0.00 O
|
| 624 |
+
ATOM 623 N GLY A 84 17.864 30.120 1.056 1.00 0.00 N
|
| 625 |
+
ATOM 624 CA GLY A 84 17.371 30.276 -0.303 1.00 0.00 C
|
| 626 |
+
ATOM 625 C GLY A 84 15.884 30.004 -0.434 1.00 0.00 C
|
| 627 |
+
ATOM 626 O GLY A 84 15.316 30.140 -1.519 1.00 0.00 O
|
| 628 |
+
ATOM 627 N ARG A 85 15.261 29.613 0.657 1.00 0.00 N
|
| 629 |
+
ATOM 628 CA ARG A 85 13.834 29.316 0.601 1.00 0.00 C
|
| 630 |
+
ATOM 629 C ARG A 85 13.005 30.595 0.672 1.00 0.00 C
|
| 631 |
+
ATOM 630 CB ARG A 85 13.436 28.370 1.735 1.00 0.00 C
|
| 632 |
+
ATOM 631 O ARG A 85 13.404 31.563 1.322 1.00 0.00 O
|
| 633 |
+
ATOM 632 CG ARG A 85 14.093 27.001 1.655 1.00 0.00 C
|
| 634 |
+
ATOM 633 CD ARG A 85 13.657 26.238 0.412 1.00 0.00 C
|
| 635 |
+
ATOM 634 NE ARG A 85 14.244 24.902 0.366 1.00 0.00 N
|
| 636 |
+
ATOM 635 NH1 ARG A 85 13.263 24.315 -1.642 1.00 0.00 N
|
| 637 |
+
ATOM 636 NH2 ARG A 85 14.626 22.831 -0.549 1.00 0.00 N
|
| 638 |
+
ATOM 637 CZ ARG A 85 14.043 24.019 -0.609 1.00 0.00 C
|
| 639 |
+
ATOM 638 N LYS A 86 11.894 30.591 0.022 1.00 0.00 N
|
| 640 |
+
ATOM 639 CA LYS A 86 10.916 31.672 0.092 1.00 0.00 C
|
| 641 |
+
ATOM 640 C LYS A 86 10.013 31.518 1.313 1.00 0.00 C
|
| 642 |
+
ATOM 641 CB LYS A 86 10.071 31.715 -1.182 1.00 0.00 C
|
| 643 |
+
ATOM 642 O LYS A 86 9.301 30.520 1.443 1.00 0.00 O
|
| 644 |
+
ATOM 643 CG LYS A 86 10.859 32.067 -2.436 1.00 0.00 C
|
| 645 |
+
ATOM 644 CD LYS A 86 9.966 32.089 -3.670 1.00 0.00 C
|
| 646 |
+
ATOM 645 CE LYS A 86 10.756 32.434 -4.926 1.00 0.00 C
|
| 647 |
+
ATOM 646 NZ LYS A 86 9.898 32.390 -6.147 1.00 0.00 N
|
| 648 |
+
ATOM 647 N VAL A 87 10.046 32.549 2.133 1.00 0.00 N
|
| 649 |
+
ATOM 648 CA VAL A 87 9.355 32.423 3.412 1.00 0.00 C
|
| 650 |
+
ATOM 649 C VAL A 87 8.569 33.700 3.703 1.00 0.00 C
|
| 651 |
+
ATOM 650 CB VAL A 87 10.341 32.130 4.565 1.00 0.00 C
|
| 652 |
+
ATOM 651 O VAL A 87 8.934 34.781 3.232 1.00 0.00 O
|
| 653 |
+
ATOM 652 CG1 VAL A 87 11.140 30.860 4.283 1.00 0.00 C
|
| 654 |
+
ATOM 653 CG2 VAL A 87 11.278 33.318 4.779 1.00 0.00 C
|
| 655 |
+
ATOM 654 N ALA A 88 7.524 33.630 4.416 1.00 0.00 N
|
| 656 |
+
ATOM 655 CA ALA A 88 6.781 34.735 5.018 1.00 0.00 C
|
| 657 |
+
ATOM 656 C ALA A 88 6.273 34.363 6.407 1.00 0.00 C
|
| 658 |
+
ATOM 657 CB ALA A 88 5.615 35.144 4.120 1.00 0.00 C
|
| 659 |
+
ATOM 658 O ALA A 88 6.128 33.180 6.726 1.00 0.00 O
|
| 660 |
+
ATOM 659 N CYS A 89 6.025 35.337 7.223 1.00 0.00 N
|
| 661 |
+
ATOM 660 CA CYS A 89 5.644 35.090 8.608 1.00 0.00 C
|
| 662 |
+
ATOM 661 C CYS A 89 4.344 35.807 8.952 1.00 0.00 C
|
| 663 |
+
ATOM 662 CB CYS A 89 6.753 35.541 9.558 1.00 0.00 C
|
| 664 |
+
ATOM 663 O CYS A 89 4.005 36.819 8.335 1.00 0.00 O
|
| 665 |
+
ATOM 664 SG CYS A 89 8.328 34.699 9.290 1.00 0.00 S
|
| 666 |
+
ATOM 665 N PHE A 90 3.629 35.302 9.882 1.00 0.00 N
|
| 667 |
+
ATOM 666 CA PHE A 90 2.424 35.941 10.399 1.00 0.00 C
|
| 668 |
+
ATOM 667 C PHE A 90 2.261 35.665 11.888 1.00 0.00 C
|
| 669 |
+
ATOM 668 CB PHE A 90 1.188 35.456 9.636 1.00 0.00 C
|
| 670 |
+
ATOM 669 O PHE A 90 2.837 34.711 12.415 1.00 0.00 O
|
| 671 |
+
ATOM 670 CG PHE A 90 0.926 33.981 9.780 1.00 0.00 C
|
| 672 |
+
ATOM 671 CD1 PHE A 90 1.518 33.068 8.914 1.00 0.00 C
|
| 673 |
+
ATOM 672 CD2 PHE A 90 0.087 33.507 10.780 1.00 0.00 C
|
| 674 |
+
ATOM 673 CE1 PHE A 90 1.277 31.703 9.044 1.00 0.00 C
|
| 675 |
+
ATOM 674 CE2 PHE A 90 -0.157 32.143 10.916 1.00 0.00 C
|
| 676 |
+
ATOM 675 CZ PHE A 90 0.438 31.243 10.048 1.00 0.00 C
|
| 677 |
+
ATOM 676 N GLY A 91 1.529 36.525 12.585 1.00 0.00 N
|
| 678 |
+
ATOM 677 CA GLY A 91 1.314 36.362 14.014 1.00 0.00 C
|
| 679 |
+
ATOM 678 C GLY A 91 0.110 37.128 14.528 1.00 0.00 C
|
| 680 |
+
ATOM 679 O GLY A 91 -0.394 38.028 13.853 1.00 0.00 O
|
| 681 |
+
ATOM 680 N CYS A 92 -0.303 36.750 15.625 1.00 0.00 N
|
| 682 |
+
ATOM 681 CA CYS A 92 -1.377 37.398 16.371 1.00 0.00 C
|
| 683 |
+
ATOM 682 C CYS A 92 -0.862 37.957 17.692 1.00 0.00 C
|
| 684 |
+
ATOM 683 CB CYS A 92 -2.517 36.414 16.633 1.00 0.00 C
|
| 685 |
+
ATOM 684 O CYS A 92 0.011 37.361 18.325 1.00 0.00 O
|
| 686 |
+
ATOM 685 SG CYS A 92 -3.278 35.765 15.129 1.00 0.00 S
|
| 687 |
+
ATOM 686 N GLY A 93 -1.326 39.056 18.013 1.00 0.00 N
|
| 688 |
+
ATOM 687 CA GLY A 93 -0.985 39.710 19.266 1.00 0.00 C
|
| 689 |
+
ATOM 688 C GLY A 93 -1.978 40.784 19.667 1.00 0.00 C
|
| 690 |
+
ATOM 689 O GLY A 93 -3.045 40.908 19.062 1.00 0.00 O
|
| 691 |
+
ATOM 690 N ALA A 94 -1.739 41.371 20.727 1.00 0.00 N
|
| 692 |
+
ATOM 691 CA ALA A 94 -2.527 42.495 21.229 1.00 0.00 C
|
| 693 |
+
ATOM 692 C ALA A 94 -1.687 43.767 21.291 1.00 0.00 C
|
| 694 |
+
ATOM 693 CB ALA A 94 -3.098 42.171 22.607 1.00 0.00 C
|
| 695 |
+
ATOM 694 O ALA A 94 -0.616 43.783 21.901 1.00 0.00 O
|
| 696 |
+
ATOM 695 N SER A 95 -2.181 44.821 20.687 1.00 0.00 N
|
| 697 |
+
ATOM 696 CA SER A 95 -1.436 46.068 20.550 1.00 0.00 C
|
| 698 |
+
ATOM 697 C SER A 95 -1.293 46.776 21.893 1.00 0.00 C
|
| 699 |
+
ATOM 698 CB SER A 95 -2.121 46.995 19.546 1.00 0.00 C
|
| 700 |
+
ATOM 699 O SER A 95 -0.493 47.704 22.029 1.00 0.00 O
|
| 701 |
+
ATOM 700 OG SER A 95 -3.452 47.275 19.945 1.00 0.00 O
|
| 702 |
+
ATOM 701 N SER A 96 -2.026 46.399 22.787 1.00 0.00 N
|
| 703 |
+
ATOM 702 CA SER A 96 -1.883 46.963 24.125 1.00 0.00 C
|
| 704 |
+
ATOM 703 C SER A 96 -0.562 46.544 24.762 1.00 0.00 C
|
| 705 |
+
ATOM 704 CB SER A 96 -3.047 46.534 25.017 1.00 0.00 C
|
| 706 |
+
ATOM 705 O SER A 96 -0.117 47.152 25.737 1.00 0.00 O
|
| 707 |
+
ATOM 706 OG SER A 96 -3.076 45.124 25.163 1.00 0.00 O
|
| 708 |
+
ATOM 707 N TYR A 97 0.054 45.510 24.215 1.00 0.00 N
|
| 709 |
+
ATOM 708 CA TYR A 97 1.346 45.042 24.705 1.00 0.00 C
|
| 710 |
+
ATOM 709 C TYR A 97 2.490 45.684 23.928 1.00 0.00 C
|
| 711 |
+
ATOM 710 CB TYR A 97 1.438 43.517 24.606 1.00 0.00 C
|
| 712 |
+
ATOM 711 O TYR A 97 2.365 45.941 22.728 1.00 0.00 O
|
| 713 |
+
ATOM 712 CG TYR A 97 0.524 42.790 25.562 1.00 0.00 C
|
| 714 |
+
ATOM 713 CD1 TYR A 97 0.856 42.654 26.908 1.00 0.00 C
|
| 715 |
+
ATOM 714 CD2 TYR A 97 -0.674 42.236 25.121 1.00 0.00 C
|
| 716 |
+
ATOM 715 CE1 TYR A 97 0.018 41.984 27.792 1.00 0.00 C
|
| 717 |
+
ATOM 716 CE2 TYR A 97 -1.520 41.563 25.997 1.00 0.00 C
|
| 718 |
+
ATOM 717 OH TYR A 97 -2.000 40.777 28.199 1.00 0.00 O
|
| 719 |
+
ATOM 718 CZ TYR A 97 -1.166 41.443 27.327 1.00 0.00 C
|
| 720 |
+
ATOM 719 N GLU A 98 3.516 45.948 24.630 1.00 0.00 N
|
| 721 |
+
ATOM 720 CA GLU A 98 4.671 46.650 24.076 1.00 0.00 C
|
| 722 |
+
ATOM 721 C GLU A 98 5.278 45.877 22.910 1.00 0.00 C
|
| 723 |
+
ATOM 722 CB GLU A 98 5.727 46.885 25.159 1.00 0.00 C
|
| 724 |
+
ATOM 723 O GLU A 98 5.756 46.475 21.944 1.00 0.00 O
|
| 725 |
+
ATOM 724 CG GLU A 98 6.955 47.638 24.666 1.00 0.00 C
|
| 726 |
+
ATOM 725 CD GLU A 98 7.949 47.954 25.773 1.00 0.00 C
|
| 727 |
+
ATOM 726 OE1 GLU A 98 7.698 47.574 26.940 1.00 0.00 O
|
| 728 |
+
ATOM 727 OE2 GLU A 98 8.985 48.586 25.470 1.00 0.00 O
|
| 729 |
+
ATOM 728 N TYR A 99 5.274 44.630 22.908 1.00 0.00 N
|
| 730 |
+
ATOM 729 CA TYR A 99 5.945 43.830 21.889 1.00 0.00 C
|
| 731 |
+
ATOM 730 C TYR A 99 4.937 43.221 20.923 1.00 0.00 C
|
| 732 |
+
ATOM 731 CB TYR A 99 6.779 42.722 22.540 1.00 0.00 C
|
| 733 |
+
ATOM 732 O TYR A 99 5.085 42.071 20.503 1.00 0.00 O
|
| 734 |
+
ATOM 733 CG TYR A 99 7.821 43.233 23.505 1.00 0.00 C
|
| 735 |
+
ATOM 734 CD1 TYR A 99 8.978 43.858 23.045 1.00 0.00 C
|
| 736 |
+
ATOM 735 CD2 TYR A 99 7.651 43.093 24.878 1.00 0.00 C
|
| 737 |
+
ATOM 736 CE1 TYR A 99 9.942 44.329 23.931 1.00 0.00 C
|
| 738 |
+
ATOM 737 CE2 TYR A 99 8.608 43.560 25.773 1.00 0.00 C
|
| 739 |
+
ATOM 738 OH TYR A 99 10.698 44.641 26.172 1.00 0.00 O
|
| 740 |
+
ATOM 739 CZ TYR A 99 9.747 44.177 25.291 1.00 0.00 C
|
| 741 |
+
ATOM 740 N PHE A 100 3.995 43.989 20.511 1.00 0.00 N
|
| 742 |
+
ATOM 741 CA PHE A 100 2.936 43.543 19.614 1.00 0.00 C
|
| 743 |
+
ATOM 742 C PHE A 100 3.514 42.771 18.434 1.00 0.00 C
|
| 744 |
+
ATOM 743 CB PHE A 100 2.119 44.737 19.110 1.00 0.00 C
|
| 745 |
+
ATOM 744 O PHE A 100 4.269 43.326 17.632 1.00 0.00 O
|
| 746 |
+
ATOM 745 CG PHE A 100 1.082 44.374 18.082 1.00 0.00 C
|
| 747 |
+
ATOM 746 CD1 PHE A 100 0.032 43.523 18.404 1.00 0.00 C
|
| 748 |
+
ATOM 747 CD2 PHE A 100 1.157 44.883 16.792 1.00 0.00 C
|
| 749 |
+
ATOM 748 CE1 PHE A 100 -0.929 43.183 17.455 1.00 0.00 C
|
| 750 |
+
ATOM 749 CE2 PHE A 100 0.200 44.548 15.838 1.00 0.00 C
|
| 751 |
+
ATOM 750 CZ PHE A 100 -0.842 43.698 16.171 1.00 0.00 C
|
| 752 |
+
ATOM 751 N CYS A 101 3.259 41.508 18.365 1.00 0.00 N
|
| 753 |
+
ATOM 752 CA CYS A 101 3.660 40.570 17.322 1.00 0.00 C
|
| 754 |
+
ATOM 753 C CYS A 101 5.173 40.567 17.143 1.00 0.00 C
|
| 755 |
+
ATOM 754 CB CYS A 101 2.981 40.919 15.997 1.00 0.00 C
|
| 756 |
+
ATOM 755 O CYS A 101 5.671 40.384 16.031 1.00 0.00 O
|
| 757 |
+
ATOM 756 SG CYS A 101 1.210 40.566 15.971 1.00 0.00 S
|
| 758 |
+
ATOM 757 N GLY A 102 5.866 40.749 18.266 1.00 0.00 N
|
| 759 |
+
ATOM 758 CA GLY A 102 7.319 40.688 18.294 1.00 0.00 C
|
| 760 |
+
ATOM 759 C GLY A 102 7.869 39.342 17.865 1.00 0.00 C
|
| 761 |
+
ATOM 760 O GLY A 102 9.019 39.245 17.430 1.00 0.00 O
|
| 762 |
+
ATOM 761 N ALA A 103 7.071 38.280 18.008 1.00 0.00 N
|
| 763 |
+
ATOM 762 CA ALA A 103 7.477 36.961 17.529 1.00 0.00 C
|
| 764 |
+
ATOM 763 C ALA A 103 7.724 36.977 16.022 1.00 0.00 C
|
| 765 |
+
ATOM 764 CB ALA A 103 6.418 35.919 17.879 1.00 0.00 C
|
| 766 |
+
ATOM 765 O ALA A 103 8.658 36.336 15.534 1.00 0.00 O
|
| 767 |
+
ATOM 766 N VAL A 104 6.883 37.708 15.252 1.00 0.00 N
|
| 768 |
+
ATOM 767 CA VAL A 104 7.054 37.820 13.808 1.00 0.00 C
|
| 769 |
+
ATOM 768 C VAL A 104 8.434 38.393 13.492 1.00 0.00 C
|
| 770 |
+
ATOM 769 CB VAL A 104 5.954 38.701 13.173 1.00 0.00 C
|
| 771 |
+
ATOM 770 O VAL A 104 9.170 37.840 12.671 1.00 0.00 O
|
| 772 |
+
ATOM 771 CG1 VAL A 104 6.247 38.948 11.694 1.00 0.00 C
|
| 773 |
+
ATOM 772 CG2 VAL A 104 4.583 38.050 13.349 1.00 0.00 C
|
| 774 |
+
ATOM 773 N ASP A 105 8.839 39.460 14.181 1.00 0.00 N
|
| 775 |
+
ATOM 774 CA ASP A 105 10.138 40.085 13.958 1.00 0.00 C
|
| 776 |
+
ATOM 775 C ASP A 105 11.276 39.122 14.290 1.00 0.00 C
|
| 777 |
+
ATOM 776 CB ASP A 105 10.270 41.362 14.792 1.00 0.00 C
|
| 778 |
+
ATOM 777 O ASP A 105 12.246 39.015 13.536 1.00 0.00 O
|
| 779 |
+
ATOM 778 CG ASP A 105 9.286 42.444 14.381 1.00 0.00 C
|
| 780 |
+
ATOM 779 OD1 ASP A 105 8.935 42.524 13.183 1.00 0.00 O
|
| 781 |
+
ATOM 780 OD2 ASP A 105 8.861 43.222 15.261 1.00 0.00 O
|
| 782 |
+
ATOM 781 N ALA A 106 11.160 38.457 15.410 1.00 0.00 N
|
| 783 |
+
ATOM 782 CA ALA A 106 12.208 37.539 15.850 1.00 0.00 C
|
| 784 |
+
ATOM 783 C ALA A 106 12.405 36.409 14.844 1.00 0.00 C
|
| 785 |
+
ATOM 784 CB ALA A 106 11.873 36.970 17.226 1.00 0.00 C
|
| 786 |
+
ATOM 785 O ALA A 106 13.540 36.050 14.519 1.00 0.00 O
|
| 787 |
+
ATOM 786 N ILE A 107 11.315 35.857 14.340 1.00 0.00 N
|
| 788 |
+
ATOM 787 CA ILE A 107 11.377 34.756 13.386 1.00 0.00 C
|
| 789 |
+
ATOM 788 C ILE A 107 11.953 35.250 12.062 1.00 0.00 C
|
| 790 |
+
ATOM 789 CB ILE A 107 9.984 34.123 13.163 1.00 0.00 C
|
| 791 |
+
ATOM 790 O ILE A 107 12.838 34.613 11.486 1.00 0.00 O
|
| 792 |
+
ATOM 791 CG1 ILE A 107 9.464 33.504 14.465 1.00 0.00 C
|
| 793 |
+
ATOM 792 CG2 ILE A 107 10.038 33.080 12.044 1.00 0.00 C
|
| 794 |
+
ATOM 793 CD1 ILE A 107 7.967 33.228 14.464 1.00 0.00 C
|
| 795 |
+
ATOM 794 N GLU A 108 11.484 36.362 11.577 1.00 0.00 N
|
| 796 |
+
ATOM 795 CA GLU A 108 11.992 36.907 10.321 1.00 0.00 C
|
| 797 |
+
ATOM 796 C GLU A 108 13.488 37.192 10.408 1.00 0.00 C
|
| 798 |
+
ATOM 797 CB GLU A 108 11.234 38.182 9.944 1.00 0.00 C
|
| 799 |
+
ATOM 798 O GLU A 108 14.236 36.900 9.472 1.00 0.00 O
|
| 800 |
+
ATOM 799 CG GLU A 108 9.821 37.931 9.437 1.00 0.00 C
|
| 801 |
+
ATOM 800 CD GLU A 108 9.129 39.190 8.940 1.00 0.00 C
|
| 802 |
+
ATOM 801 OE1 GLU A 108 9.625 40.306 9.218 1.00 0.00 O
|
| 803 |
+
ATOM 802 OE2 GLU A 108 8.080 39.061 8.269 1.00 0.00 O
|
| 804 |
+
ATOM 803 N GLU A 109 13.904 37.824 11.527 1.00 0.00 N
|
| 805 |
+
ATOM 804 CA GLU A 109 15.325 38.115 11.703 1.00 0.00 C
|
| 806 |
+
ATOM 805 C GLU A 109 16.162 36.841 11.632 1.00 0.00 C
|
| 807 |
+
ATOM 806 CB GLU A 109 15.565 38.829 13.035 1.00 0.00 C
|
| 808 |
+
ATOM 807 O GLU A 109 17.188 36.803 10.950 1.00 0.00 O
|
| 809 |
+
ATOM 808 CG GLU A 109 17.015 39.234 13.262 1.00 0.00 C
|
| 810 |
+
ATOM 809 CD GLU A 109 17.240 39.938 14.591 1.00 0.00 C
|
| 811 |
+
ATOM 810 OE1 GLU A 109 16.257 40.168 15.331 1.00 0.00 O
|
| 812 |
+
ATOM 811 OE2 GLU A 109 18.409 40.264 14.894 1.00 0.00 O
|
| 813 |
+
ATOM 812 N LYS A 110 15.749 35.817 12.345 1.00 0.00 N
|
| 814 |
+
ATOM 813 CA LYS A 110 16.497 34.563 12.327 1.00 0.00 C
|
| 815 |
+
ATOM 814 C LYS A 110 16.510 33.950 10.930 1.00 0.00 C
|
| 816 |
+
ATOM 815 CB LYS A 110 15.906 33.571 13.330 1.00 0.00 C
|
| 817 |
+
ATOM 816 O LYS A 110 17.546 33.468 10.467 1.00 0.00 O
|
| 818 |
+
ATOM 817 CG LYS A 110 16.725 32.299 13.497 1.00 0.00 C
|
| 819 |
+
ATOM 818 CD LYS A 110 16.298 31.517 14.733 1.00 0.00 C
|
| 820 |
+
ATOM 819 CE LYS A 110 17.165 30.284 14.943 1.00 0.00 C
|
| 821 |
+
ATOM 820 NZ LYS A 110 16.819 29.572 16.209 1.00 0.00 N
|
| 822 |
+
ATOM 821 N LEU A 111 15.421 33.979 10.206 1.00 0.00 N
|
| 823 |
+
ATOM 822 CA LEU A 111 15.340 33.421 8.860 1.00 0.00 C
|
| 824 |
+
ATOM 823 C LEU A 111 16.239 34.189 7.897 1.00 0.00 C
|
| 825 |
+
ATOM 824 CB LEU A 111 13.894 33.445 8.358 1.00 0.00 C
|
| 826 |
+
ATOM 825 O LEU A 111 16.915 33.588 7.060 1.00 0.00 O
|
| 827 |
+
ATOM 826 CG LEU A 111 12.955 32.388 8.941 1.00 0.00 C
|
| 828 |
+
ATOM 827 CD1 LEU A 111 11.505 32.726 8.607 1.00 0.00 C
|
| 829 |
+
ATOM 828 CD2 LEU A 111 13.320 31.002 8.421 1.00 0.00 C
|
| 830 |
+
ATOM 829 N LYS A 112 16.269 35.497 7.987 1.00 0.00 N
|
| 831 |
+
ATOM 830 CA LYS A 112 17.153 36.306 7.153 1.00 0.00 C
|
| 832 |
+
ATOM 831 C LYS A 112 18.616 35.948 7.395 1.00 0.00 C
|
| 833 |
+
ATOM 832 CB LYS A 112 16.927 37.795 7.419 1.00 0.00 C
|
| 834 |
+
ATOM 833 O LYS A 112 19.393 35.815 6.448 1.00 0.00 O
|
| 835 |
+
ATOM 834 CG LYS A 112 15.646 38.345 6.808 1.00 0.00 C
|
| 836 |
+
ATOM 835 CD LYS A 112 15.441 39.812 7.164 1.00 0.00 C
|
| 837 |
+
ATOM 836 CE LYS A 112 14.098 40.328 6.665 1.00 0.00 C
|
| 838 |
+
ATOM 837 NZ LYS A 112 13.851 41.735 7.097 1.00 0.00 N
|
| 839 |
+
ATOM 838 N ASN A 113 18.938 35.763 8.649 1.00 0.00 N
|
| 840 |
+
ATOM 839 CA ASN A 113 20.305 35.406 9.014 1.00 0.00 C
|
| 841 |
+
ATOM 840 C ASN A 113 20.683 34.024 8.489 1.00 0.00 C
|
| 842 |
+
ATOM 841 CB ASN A 113 20.488 35.467 10.532 1.00 0.00 C
|
| 843 |
+
ATOM 842 O ASN A 113 21.861 33.740 8.271 1.00 0.00 O
|
| 844 |
+
ATOM 843 CG ASN A 113 20.486 36.887 11.065 1.00 0.00 C
|
| 845 |
+
ATOM 844 ND2 ASN A 113 20.201 37.036 12.352 1.00 0.00 N
|
| 846 |
+
ATOM 845 OD1 ASN A 113 20.737 37.841 10.324 1.00 0.00 O
|
| 847 |
+
ATOM 846 N LEU A 114 19.675 33.213 8.217 1.00 0.00 N
|
| 848 |
+
ATOM 847 CA LEU A 114 19.905 31.863 7.712 1.00 0.00 C
|
| 849 |
+
ATOM 848 C LEU A 114 19.887 31.843 6.188 1.00 0.00 C
|
| 850 |
+
ATOM 849 CB LEU A 114 18.848 30.899 8.259 1.00 0.00 C
|
| 851 |
+
ATOM 850 O LEU A 114 20.072 30.790 5.574 1.00 0.00 O
|
| 852 |
+
ATOM 851 CG LEU A 114 18.911 30.605 9.759 1.00 0.00 C
|
| 853 |
+
ATOM 852 CD1 LEU A 114 17.697 29.790 10.190 1.00 0.00 C
|
| 854 |
+
ATOM 853 CD2 LEU A 114 20.204 29.874 10.107 1.00 0.00 C
|
| 855 |
+
ATOM 854 N GLY A 115 19.597 33.035 5.576 1.00 0.00 N
|
| 856 |
+
ATOM 855 CA GLY A 115 19.673 33.144 4.128 1.00 0.00 C
|
| 857 |
+
ATOM 856 C GLY A 115 18.343 32.895 3.440 1.00 0.00 C
|
| 858 |
+
ATOM 857 O GLY A 115 18.293 32.715 2.222 1.00 0.00 O
|
| 859 |
+
ATOM 858 N ALA A 116 17.278 32.841 4.209 1.00 0.00 N
|
| 860 |
+
ATOM 859 CA ALA A 116 15.959 32.721 3.595 1.00 0.00 C
|
| 861 |
+
ATOM 860 C ALA A 116 15.567 34.012 2.881 1.00 0.00 C
|
| 862 |
+
ATOM 861 CB ALA A 116 14.913 32.359 4.646 1.00 0.00 C
|
| 863 |
+
ATOM 862 O ALA A 116 16.082 35.086 3.202 1.00 0.00 O
|
| 864 |
+
ATOM 863 N GLU A 117 14.703 33.880 1.945 1.00 0.00 N
|
| 865 |
+
ATOM 864 CA GLU A 117 14.130 35.029 1.249 1.00 0.00 C
|
| 866 |
+
ATOM 865 C GLU A 117 12.751 35.378 1.801 1.00 0.00 C
|
| 867 |
+
ATOM 866 CB GLU A 117 14.042 34.758 -0.255 1.00 0.00 C
|
| 868 |
+
ATOM 867 O GLU A 117 11.781 34.655 1.565 1.00 0.00 O
|
| 869 |
+
ATOM 868 CG GLU A 117 13.570 35.954 -1.069 1.00 0.00 C
|
| 870 |
+
ATOM 869 CD GLU A 117 13.457 35.660 -2.557 1.00 0.00 C
|
| 871 |
+
ATOM 870 OE1 GLU A 117 13.938 34.594 -3.003 1.00 0.00 O
|
| 872 |
+
ATOM 871 OE2 GLU A 117 12.883 36.503 -3.281 1.00 0.00 O
|
| 873 |
+
ATOM 872 N ILE A 118 12.685 36.475 2.533 1.00 0.00 N
|
| 874 |
+
ATOM 873 CA ILE A 118 11.399 36.963 3.017 1.00 0.00 C
|
| 875 |
+
ATOM 874 C ILE A 118 10.620 37.596 1.865 1.00 0.00 C
|
| 876 |
+
ATOM 875 CB ILE A 118 11.575 37.981 4.166 1.00 0.00 C
|
| 877 |
+
ATOM 876 O ILE A 118 10.990 38.662 1.369 1.00 0.00 O
|
| 878 |
+
ATOM 877 CG1 ILE A 118 12.499 37.408 5.248 1.00 0.00 C
|
| 879 |
+
ATOM 878 CG2 ILE A 118 10.217 38.370 4.757 1.00 0.00 C
|
| 880 |
+
ATOM 879 CD1 ILE A 118 11.961 36.154 5.922 1.00 0.00 C
|
| 881 |
+
ATOM 880 N VAL A 119 9.426 37.021 1.461 1.00 0.00 N
|
| 882 |
+
ATOM 881 CA VAL A 119 8.787 37.401 0.206 1.00 0.00 C
|
| 883 |
+
ATOM 882 C VAL A 119 7.684 38.422 0.478 1.00 0.00 C
|
| 884 |
+
ATOM 883 CB VAL A 119 8.207 36.174 -0.531 1.00 0.00 C
|
| 885 |
+
ATOM 884 O VAL A 119 7.123 39.002 -0.456 1.00 0.00 O
|
| 886 |
+
ATOM 885 CG1 VAL A 119 9.324 35.226 -0.965 1.00 0.00 C
|
| 887 |
+
ATOM 886 CG2 VAL A 119 7.200 35.445 0.357 1.00 0.00 C
|
| 888 |
+
ATOM 887 N GLN A 120 7.347 38.666 1.692 1.00 0.00 N
|
| 889 |
+
ATOM 888 CA GLN A 120 6.317 39.615 2.106 1.00 0.00 C
|
| 890 |
+
ATOM 889 C GLN A 120 6.517 40.044 3.557 1.00 0.00 C
|
| 891 |
+
ATOM 890 CB GLN A 120 4.925 39.010 1.924 1.00 0.00 C
|
| 892 |
+
ATOM 891 O GLN A 120 6.939 39.244 4.394 1.00 0.00 O
|
| 893 |
+
ATOM 892 CG GLN A 120 3.789 39.974 2.242 1.00 0.00 C
|
| 894 |
+
ATOM 893 CD GLN A 120 3.745 41.160 1.298 1.00 0.00 C
|
| 895 |
+
ATOM 894 NE2 GLN A 120 2.638 41.895 1.320 1.00 0.00 N
|
| 896 |
+
ATOM 895 OE1 GLN A 120 4.698 41.415 0.555 1.00 0.00 O
|
| 897 |
+
ATOM 896 N ASP A 121 6.271 41.340 3.810 1.00 0.00 N
|
| 898 |
+
ATOM 897 CA ASP A 121 6.265 41.818 5.190 1.00 0.00 C
|
| 899 |
+
ATOM 898 C ASP A 121 5.302 41.003 6.049 1.00 0.00 C
|
| 900 |
+
ATOM 899 CB ASP A 121 5.892 43.300 5.243 1.00 0.00 C
|
| 901 |
+
ATOM 900 O ASP A 121 4.202 40.664 5.607 1.00 0.00 O
|
| 902 |
+
ATOM 901 CG ASP A 121 6.991 44.208 4.717 1.00 0.00 C
|
| 903 |
+
ATOM 902 OD1 ASP A 121 8.136 43.740 4.541 1.00 0.00 O
|
| 904 |
+
ATOM 903 OD2 ASP A 121 6.709 45.402 4.479 1.00 0.00 O
|
| 905 |
+
ATOM 904 N GLY A 122 5.765 40.648 7.238 1.00 0.00 N
|
| 906 |
+
ATOM 905 CA GLY A 122 5.003 39.781 8.124 1.00 0.00 C
|
| 907 |
+
ATOM 906 C GLY A 122 3.624 40.322 8.448 1.00 0.00 C
|
| 908 |
+
ATOM 907 O GLY A 122 3.460 41.521 8.678 1.00 0.00 O
|
| 909 |
+
ATOM 908 N LEU A 123 2.609 39.558 8.379 1.00 0.00 N
|
| 910 |
+
ATOM 909 CA LEU A 123 1.246 39.901 8.768 1.00 0.00 C
|
| 911 |
+
ATOM 910 C LEU A 123 1.112 39.963 10.285 1.00 0.00 C
|
| 912 |
+
ATOM 911 CB LEU A 123 0.254 38.885 8.198 1.00 0.00 C
|
| 913 |
+
ATOM 912 O LEU A 123 1.492 39.021 10.985 1.00 0.00 O
|
| 914 |
+
ATOM 913 CG LEU A 123 -1.213 39.078 8.584 1.00 0.00 C
|
| 915 |
+
ATOM 914 CD1 LEU A 123 -1.752 40.374 7.989 1.00 0.00 C
|
| 916 |
+
ATOM 915 CD2 LEU A 123 -2.048 37.886 8.129 1.00 0.00 C
|
| 917 |
+
ATOM 916 N ARG A 124 0.615 40.995 10.794 1.00 0.00 N
|
| 918 |
+
ATOM 917 CA ARG A 124 0.411 41.208 12.223 1.00 0.00 C
|
| 919 |
+
ATOM 918 C ARG A 124 -1.058 41.484 12.532 1.00 0.00 C
|
| 920 |
+
ATOM 919 CB ARG A 124 1.278 42.365 12.723 1.00 0.00 C
|
| 921 |
+
ATOM 920 O ARG A 124 -1.581 42.545 12.185 1.00 0.00 O
|
| 922 |
+
ATOM 921 CG ARG A 124 2.772 42.111 12.607 1.00 0.00 C
|
| 923 |
+
ATOM 922 CD ARG A 124 3.583 43.355 12.939 1.00 0.00 C
|
| 924 |
+
ATOM 923 NE ARG A 124 5.018 43.086 12.911 1.00 0.00 N
|
| 925 |
+
ATOM 924 NH1 ARG A 124 5.186 43.110 10.607 1.00 0.00 N
|
| 926 |
+
ATOM 925 NH2 ARG A 124 7.046 42.730 11.893 1.00 0.00 N
|
| 927 |
+
ATOM 926 CZ ARG A 124 5.747 42.975 11.803 1.00 0.00 C
|
| 928 |
+
ATOM 927 N ILE A 125 -1.631 40.589 13.216 1.00 0.00 N
|
| 929 |
+
ATOM 928 CA ILE A 125 -3.060 40.675 13.501 1.00 0.00 C
|
| 930 |
+
ATOM 929 C ILE A 125 -3.271 41.132 14.942 1.00 0.00 C
|
| 931 |
+
ATOM 930 CB ILE A 125 -3.765 39.322 13.258 1.00 0.00 C
|
| 932 |
+
ATOM 931 O ILE A 125 -2.726 40.539 15.875 1.00 0.00 O
|
| 933 |
+
ATOM 932 CG1 ILE A 125 -3.591 38.882 11.800 1.00 0.00 C
|
| 934 |
+
ATOM 933 CG2 ILE A 125 -5.249 39.413 13.628 1.00 0.00 C
|
| 935 |
+
ATOM 934 CD1 ILE A 125 -4.040 37.454 11.526 1.00 0.00 C
|
| 936 |
+
ATOM 935 N ASP A 126 -4.052 42.201 15.099 1.00 0.00 N
|
| 937 |
+
ATOM 936 CA ASP A 126 -4.437 42.723 16.407 1.00 0.00 C
|
| 938 |
+
ATOM 937 C ASP A 126 -5.811 42.204 16.824 1.00 0.00 C
|
| 939 |
+
ATOM 938 CB ASP A 126 -4.434 44.253 16.396 1.00 0.00 C
|
| 940 |
+
ATOM 939 O ASP A 126 -6.815 42.500 16.174 1.00 0.00 O
|
| 941 |
+
ATOM 940 CG ASP A 126 -4.512 44.857 17.787 1.00 0.00 C
|
| 942 |
+
ATOM 941 OD1 ASP A 126 -4.476 44.102 18.783 1.00 0.00 O
|
| 943 |
+
ATOM 942 OD2 ASP A 126 -4.613 46.098 17.888 1.00 0.00 O
|
| 944 |
+
ATOM 943 N GLY A 127 -5.786 41.522 17.895 1.00 0.00 N
|
| 945 |
+
ATOM 944 CA GLY A 127 -7.040 41.033 18.443 1.00 0.00 C
|
| 946 |
+
ATOM 945 C GLY A 127 -7.568 39.805 17.727 1.00 0.00 C
|
| 947 |
+
ATOM 946 O GLY A 127 -6.799 38.909 17.373 1.00 0.00 O
|
| 948 |
+
ATOM 947 N ASP A 128 -8.911 39.736 17.516 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA ASP A 128 -9.602 38.586 16.942 1.00 0.00 C
|
| 950 |
+
ATOM 949 C ASP A 128 -9.402 38.523 15.430 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB ASP A 128 -11.096 38.637 17.274 1.00 0.00 C
|
| 952 |
+
ATOM 951 O ASP A 128 -9.851 39.410 14.702 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG ASP A 128 -11.842 37.387 16.841 1.00 0.00 C
|
| 954 |
+
ATOM 953 OD1 ASP A 128 -11.257 36.543 16.130 1.00 0.00 O
|
| 955 |
+
ATOM 954 OD2 ASP A 128 -13.027 37.246 17.214 1.00 0.00 O
|
| 956 |
+
ATOM 955 N PRO A 129 -8.719 37.506 14.898 1.00 0.00 N
|
| 957 |
+
ATOM 956 CA PRO A 129 -8.446 37.427 13.461 1.00 0.00 C
|
| 958 |
+
ATOM 957 C PRO A 129 -9.716 37.277 12.627 1.00 0.00 C
|
| 959 |
+
ATOM 958 CB PRO A 129 -7.562 36.183 13.338 1.00 0.00 C
|
| 960 |
+
ATOM 959 O PRO A 129 -9.707 37.559 11.426 1.00 0.00 O
|
| 961 |
+
ATOM 960 CG PRO A 129 -7.882 35.366 14.549 1.00 0.00 C
|
| 962 |
+
ATOM 961 CD PRO A 129 -8.176 36.298 15.689 1.00 0.00 C
|
| 963 |
+
ATOM 962 N ARG A 130 -10.804 36.815 13.128 1.00 0.00 N
|
| 964 |
+
ATOM 963 CA ARG A 130 -12.059 36.717 12.391 1.00 0.00 C
|
| 965 |
+
ATOM 964 C ARG A 130 -12.528 38.091 11.925 1.00 0.00 C
|
| 966 |
+
ATOM 965 CB ARG A 130 -13.138 36.059 13.252 1.00 0.00 C
|
| 967 |
+
ATOM 966 O ARG A 130 -13.118 38.220 10.850 1.00 0.00 O
|
| 968 |
+
ATOM 967 CG ARG A 130 -12.863 34.598 13.577 1.00 0.00 C
|
| 969 |
+
ATOM 968 CD ARG A 130 -13.776 34.085 14.681 1.00 0.00 C
|
| 970 |
+
ATOM 969 NE ARG A 130 -13.410 32.732 15.096 1.00 0.00 N
|
| 971 |
+
ATOM 970 NH1 ARG A 130 -11.532 33.380 16.275 1.00 0.00 N
|
| 972 |
+
ATOM 971 NH2 ARG A 130 -12.115 31.166 16.163 1.00 0.00 N
|
| 973 |
+
ATOM 972 CZ ARG A 130 -12.353 32.430 15.844 1.00 0.00 C
|
| 974 |
+
ATOM 973 N ALA A 131 -12.237 39.026 12.741 1.00 0.00 N
|
| 975 |
+
ATOM 974 CA ALA A 131 -12.580 40.403 12.395 1.00 0.00 C
|
| 976 |
+
ATOM 975 C ALA A 131 -11.623 40.960 11.346 1.00 0.00 C
|
| 977 |
+
ATOM 976 CB ALA A 131 -12.569 41.284 13.642 1.00 0.00 C
|
| 978 |
+
ATOM 977 O ALA A 131 -11.860 42.033 10.786 1.00 0.00 O
|
| 979 |
+
ATOM 978 N ALA A 132 -10.513 40.378 11.134 1.00 0.00 N
|
| 980 |
+
ATOM 979 CA ALA A 132 -9.487 40.840 10.204 1.00 0.00 C
|
| 981 |
+
ATOM 980 C ALA A 132 -9.361 39.895 9.013 1.00 0.00 C
|
| 982 |
+
ATOM 981 CB ALA A 132 -8.144 40.976 10.916 1.00 0.00 C
|
| 983 |
+
ATOM 982 O ALA A 132 -8.299 39.809 8.391 1.00 0.00 O
|
| 984 |
+
ATOM 983 N ARG A 133 -10.438 39.130 8.730 1.00 0.00 N
|
| 985 |
+
ATOM 984 CA ARG A 133 -10.382 38.105 7.693 1.00 0.00 C
|
| 986 |
+
ATOM 985 C ARG A 133 -9.946 38.699 6.358 1.00 0.00 C
|
| 987 |
+
ATOM 986 CB ARG A 133 -11.741 37.418 7.541 1.00 0.00 C
|
| 988 |
+
ATOM 987 O ARG A 133 -9.111 38.121 5.658 1.00 0.00 O
|
| 989 |
+
ATOM 988 CG ARG A 133 -11.742 36.263 6.552 1.00 0.00 C
|
| 990 |
+
ATOM 989 CD ARG A 133 -13.111 35.606 6.455 1.00 0.00 C
|
| 991 |
+
ATOM 990 NE ARG A 133 -13.091 34.450 5.562 1.00 0.00 N
|
| 992 |
+
ATOM 991 NH1 ARG A 133 -13.423 35.675 3.631 1.00 0.00 N
|
| 993 |
+
ATOM 992 NH2 ARG A 133 -13.205 33.396 3.525 1.00 0.00 N
|
| 994 |
+
ATOM 993 CZ ARG A 133 -13.239 34.510 4.241 1.00 0.00 C
|
| 995 |
+
ATOM 994 N ASP A 134 -10.455 39.844 5.940 1.00 0.00 N
|
| 996 |
+
ATOM 995 CA ASP A 134 -10.116 40.446 4.654 1.00 0.00 C
|
| 997 |
+
ATOM 996 C ASP A 134 -8.632 40.798 4.586 1.00 0.00 C
|
| 998 |
+
ATOM 997 CB ASP A 134 -10.965 41.695 4.407 1.00 0.00 C
|
| 999 |
+
ATOM 998 O ASP A 134 -8.004 40.661 3.535 1.00 0.00 O
|
| 1000 |
+
ATOM 999 CG ASP A 134 -12.412 41.373 4.076 1.00 0.00 C
|
| 1001 |
+
ATOM 1000 OD1 ASP A 134 -12.725 40.197 3.792 1.00 0.00 O
|
| 1002 |
+
ATOM 1001 OD2 ASP A 134 -13.245 42.304 4.096 1.00 0.00 O
|
| 1003 |
+
ATOM 1002 N ASP A 135 -8.044 41.215 5.707 1.00 0.00 N
|
| 1004 |
+
ATOM 1003 CA ASP A 135 -6.613 41.497 5.768 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 C ASP A 135 -5.794 40.221 5.593 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 CB ASP A 135 -6.255 42.173 7.093 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 O ASP A 135 -4.767 40.224 4.912 1.00 0.00 O
|
| 1008 |
+
ATOM 1007 CG ASP A 135 -6.837 43.571 7.221 1.00 0.00 C
|
| 1009 |
+
ATOM 1008 OD1 ASP A 135 -7.134 44.205 6.185 1.00 0.00 O
|
| 1010 |
+
ATOM 1009 OD2 ASP A 135 -6.994 44.044 8.366 1.00 0.00 O
|
| 1011 |
+
ATOM 1010 N ILE A 136 -6.254 39.144 6.203 1.00 0.00 N
|
| 1012 |
+
ATOM 1011 CA ILE A 136 -5.563 37.863 6.101 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 C ILE A 136 -5.600 37.370 4.656 1.00 0.00 C
|
| 1014 |
+
ATOM 1013 CB ILE A 136 -6.184 36.809 7.044 1.00 0.00 C
|
| 1015 |
+
ATOM 1014 O ILE A 136 -4.574 36.967 4.104 1.00 0.00 O
|
| 1016 |
+
ATOM 1015 CG1 ILE A 136 -6.096 37.277 8.501 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 CG2 ILE A 136 -5.501 35.452 6.862 1.00 0.00 C
|
| 1018 |
+
ATOM 1017 CD1 ILE A 136 -6.952 36.467 9.465 1.00 0.00 C
|
| 1019 |
+
ATOM 1018 N VAL A 137 -6.739 37.453 4.020 1.00 0.00 N
|
| 1020 |
+
ATOM 1019 CA VAL A 137 -6.920 37.036 2.633 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 C VAL A 137 -6.058 37.902 1.717 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 CB VAL A 137 -8.402 37.118 2.206 1.00 0.00 C
|
| 1023 |
+
ATOM 1022 O VAL A 137 -5.373 37.386 0.831 1.00 0.00 O
|
| 1024 |
+
ATOM 1023 CG1 VAL A 137 -8.537 36.971 0.691 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 CG2 VAL A 137 -9.225 36.050 2.925 1.00 0.00 C
|
| 1026 |
+
ATOM 1025 N GLY A 138 -6.128 39.231 1.906 1.00 0.00 N
|
| 1027 |
+
ATOM 1026 CA GLY A 138 -5.303 40.136 1.122 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 C GLY A 138 -3.819 39.840 1.234 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 O GLY A 138 -3.099 39.860 0.235 1.00 0.00 O
|
| 1030 |
+
ATOM 1029 N TRP A 139 -3.374 39.596 2.450 1.00 0.00 N
|
| 1031 |
+
ATOM 1030 CA TRP A 139 -1.969 39.267 2.673 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 C TRP A 139 -1.589 37.979 1.950 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 CB TRP A 139 -1.680 39.132 4.170 1.00 0.00 C
|
| 1034 |
+
ATOM 1033 O TRP A 139 -0.515 37.890 1.353 1.00 0.00 O
|
| 1035 |
+
ATOM 1034 CG TRP A 139 -0.235 38.895 4.491 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 CD1 TRP A 139 0.757 39.832 4.571 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 CD2 TRP A 139 0.381 37.634 4.773 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 CE2 TRP A 139 1.751 37.883 5.015 1.00 0.00 C
|
| 1039 |
+
ATOM 1038 CE3 TRP A 139 -0.092 36.318 4.846 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 NE1 TRP A 139 1.954 39.231 4.885 1.00 0.00 N
|
| 1041 |
+
ATOM 1040 CH2 TRP A 139 2.163 35.583 5.388 1.00 0.00 C
|
| 1042 |
+
ATOM 1041 CZ2 TRP A 139 2.652 36.862 5.323 1.00 0.00 C
|
| 1043 |
+
ATOM 1042 CZ3 TRP A 139 0.807 35.303 5.153 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 N ALA A 140 -2.450 36.921 2.009 1.00 0.00 N
|
| 1045 |
+
ATOM 1044 CA ALA A 140 -2.192 35.674 1.295 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 C ALA A 140 -2.033 35.923 -0.202 1.00 0.00 C
|
| 1047 |
+
ATOM 1046 CB ALA A 140 -3.315 34.672 1.549 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 O ALA A 140 -1.151 35.346 -0.844 1.00 0.00 O
|
| 1049 |
+
ATOM 1048 N HIS A 141 -2.812 36.860 -0.733 1.00 0.00 N
|
| 1050 |
+
ATOM 1049 CA HIS A 141 -2.703 37.210 -2.144 1.00 0.00 C
|
| 1051 |
+
ATOM 1050 C HIS A 141 -1.386 37.918 -2.437 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 CB HIS A 141 -3.879 38.090 -2.570 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 O HIS A 141 -0.753 37.662 -3.463 1.00 0.00 O
|
| 1054 |
+
ATOM 1053 CG HIS A 141 -5.180 37.356 -2.655 1.00 0.00 C
|
| 1055 |
+
ATOM 1054 CD2 HIS A 141 -5.495 36.072 -2.368 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 ND1 HIS A 141 -6.344 37.953 -3.086 1.00 0.00 N
|
| 1057 |
+
ATOM 1056 CE1 HIS A 141 -7.323 37.065 -3.060 1.00 0.00 C
|
| 1058 |
+
ATOM 1057 NE2 HIS A 141 -6.835 35.915 -2.628 1.00 0.00 N
|
| 1059 |
+
ATOM 1058 N ASP A 142 -0.982 38.747 -1.561 1.00 0.00 N
|
| 1060 |
+
ATOM 1059 CA ASP A 142 0.288 39.443 -1.738 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 C ASP A 142 1.460 38.465 -1.709 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 CB ASP A 142 0.469 40.512 -0.658 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 O ASP A 142 2.392 38.579 -2.508 1.00 0.00 O
|
| 1064 |
+
ATOM 1063 CG ASP A 142 -0.479 41.687 -0.823 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 OD1 ASP A 142 -1.034 41.873 -1.927 1.00 0.00 O
|
| 1066 |
+
ATOM 1065 OD2 ASP A 142 -0.669 42.437 0.160 1.00 0.00 O
|
| 1067 |
+
ATOM 1066 N VAL A 143 1.404 37.533 -0.809 1.00 0.00 N
|
| 1068 |
+
ATOM 1067 CA VAL A 143 2.451 36.521 -0.712 1.00 0.00 C
|
| 1069 |
+
ATOM 1068 C VAL A 143 2.533 35.737 -2.020 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 CB VAL A 143 2.202 35.559 0.471 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 O VAL A 143 3.622 35.543 -2.567 1.00 0.00 O
|
| 1072 |
+
ATOM 1071 CG1 VAL A 143 3.129 34.348 0.386 1.00 0.00 C
|
| 1073 |
+
ATOM 1072 CG2 VAL A 143 2.392 36.289 1.800 1.00 0.00 C
|
| 1074 |
+
ATOM 1073 N ARG A 144 1.428 35.357 -2.546 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA ARG A 144 1.405 34.623 -3.806 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C ARG A 144 1.960 35.472 -4.945 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB ARG A 144 -0.017 34.168 -4.138 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O ARG A 144 2.697 34.972 -5.798 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG ARG A 144 -0.521 33.034 -3.259 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CD ARG A 144 -1.900 32.554 -3.694 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 NE ARG A 144 -2.618 33.583 -4.439 1.00 0.00 N
|
| 1082 |
+
ATOM 1081 NH1 ARG A 144 -3.822 32.097 -5.736 1.00 0.00 N
|
| 1083 |
+
ATOM 1082 NH2 ARG A 144 -4.110 34.354 -6.007 1.00 0.00 N
|
| 1084 |
+
ATOM 1083 CZ ARG A 144 -3.515 33.343 -5.392 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 N GLY A 145 1.620 36.702 -4.933 1.00 0.00 N
|
| 1086 |
+
ATOM 1085 CA GLY A 145 2.065 37.609 -5.980 1.00 0.00 C
|
| 1087 |
+
ATOM 1086 C GLY A 145 3.563 37.844 -5.969 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 O GLY A 145 4.151 38.187 -6.997 1.00 0.00 O
|
| 1089 |
+
ATOM 1088 N ALA A 146 4.162 37.601 -4.788 1.00 0.00 N
|
| 1090 |
+
ATOM 1089 CA ALA A 146 5.587 37.874 -4.623 1.00 0.00 C
|
| 1091 |
+
ATOM 1090 C ALA A 146 6.431 36.701 -5.114 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 CB ALA A 146 5.905 38.178 -3.162 1.00 0.00 C
|
| 1093 |
+
ATOM 1092 O ALA A 146 7.661 36.785 -5.151 1.00 0.00 O
|
| 1094 |
+
ATOM 1093 N ILE A 147 5.746 35.666 -5.472 1.00 0.00 N
|
| 1095 |
+
ATOM 1094 CA ILE A 147 6.504 34.487 -5.878 1.00 0.00 C
|
| 1096 |
+
ATOM 1095 C ILE A 147 6.326 34.252 -7.376 1.00 0.00 C
|
| 1097 |
+
ATOM 1096 CB ILE A 147 6.071 33.235 -5.084 1.00 0.00 C
|
| 1098 |
+
ATOM 1097 O ILE A 147 7.286 33.917 -8.076 1.00 0.00 O
|
| 1099 |
+
ATOM 1098 CG1 ILE A 147 6.312 33.444 -3.584 1.00 0.00 C
|
| 1100 |
+
ATOM 1099 CG2 ILE A 147 6.808 31.992 -5.590 1.00 0.00 C
|
| 1101 |
+
ATOM 1100 CD1 ILE A 147 5.650 32.397 -2.699 1.00 0.00 C
|
| 1102 |
+
ATOM 1101 OXT ILE A 147 5.168 34.527 -7.240 1.00 0.00 O
|
| 1103 |
+
TER 1102 ILE A 147
|
| 1104 |
+
END
|
1aku/1aku_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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|
1c8l/1c8l_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1c8l/1c8l_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ggd/1ggd_ligand.mol2
ADDED
|
@@ -0,0 +1,112 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ggd_ligand
|
| 7 |
+
48 48 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CX 31.5080 2.0840 42.0320 C.2 1 FAF 0.1751
|
| 14 |
+
2 OX 30.6660 2.9800 42.1110 O.2 1 FAF -0.3972
|
| 15 |
+
3 CAX 32.1850 1.5580 43.2890 C.3 1 FAF 0.0258
|
| 16 |
+
4 NL 31.8720 1.5300 40.8810 N.am 1 FAF -0.2658
|
| 17 |
+
5 CAL 31.3140 1.9880 39.6180 C.3 1 FAF 0.1310
|
| 18 |
+
6 CBL 32.2020 1.5480 38.4560 C.3 1 FAF -0.0101
|
| 19 |
+
7 CGL 33.5960 2.1670 38.4130 C.3 1 FAF -0.0425
|
| 20 |
+
8 CDL 34.0640 2.2360 36.9660 C.3 1 FAF -0.0625
|
| 21 |
+
9 CDM 33.5790 3.5520 39.0390 C.3 1 FAF -0.0625
|
| 22 |
+
10 C 29.9050 1.4630 39.4010 C.2 1 FAF 0.2021
|
| 23 |
+
11 O 29.6170 0.2960 39.6390 O.2 1 FAF -0.3945
|
| 24 |
+
12 N 29.0250 2.3360 38.9340 N.am 1 FAF -0.2778
|
| 25 |
+
13 CA 27.6430 1.9550 38.6950 C.3 1 FAF 0.0745
|
| 26 |
+
14 CB 26.6950 3.0600 39.1890 C.3 1 FAF 0.0061
|
| 27 |
+
15 CG 26.6600 3.2170 40.7010 C.ar 1 FAF -0.0408
|
| 28 |
+
16 CD1 27.0500 2.1730 41.5310 C.ar 1 FAF -0.0603
|
| 29 |
+
17 CD2 26.2360 4.4090 41.2900 C.ar 1 FAF -0.0603
|
| 30 |
+
18 CE1 27.0210 2.3050 42.9230 C.ar 1 FAF -0.0686
|
| 31 |
+
19 CE2 26.2010 4.5570 42.6830 C.ar 1 FAF -0.0686
|
| 32 |
+
20 CZ 26.5950 3.4970 43.5030 C.ar 1 FAF -0.0687
|
| 33 |
+
21 CW 27.4750 1.7290 37.2060 C.3 1 FAF 0.0689
|
| 34 |
+
22 OW 26.3130 0.9760 36.9940 O.3 1 FAF -0.3926
|
| 35 |
+
23 H1 32.8997 0.7673 43.0170 H 1 FAF 0.0467
|
| 36 |
+
24 H2 31.4253 1.1470 43.9701 H 1 FAF 0.0467
|
| 37 |
+
25 H3 32.7196 2.3793 43.7886 H 1 FAF 0.0467
|
| 38 |
+
26 H4 32.5403 0.7861 40.8827 H 1 FAF 0.1882
|
| 39 |
+
27 H5 31.2762 3.0872 39.6369 H 1 FAF 0.0800
|
| 40 |
+
28 H6 31.6874 1.8105 37.5199 H 1 FAF 0.0315
|
| 41 |
+
29 H7 32.3196 0.4560 38.5160 H 1 FAF 0.0315
|
| 42 |
+
30 H8 34.2890 1.5307 38.9830 H 1 FAF 0.0298
|
| 43 |
+
31 H9 35.0690 2.6814 36.9266 H 1 FAF 0.0232
|
| 44 |
+
32 H10 33.3655 2.8550 36.3838 H 1 FAF 0.0232
|
| 45 |
+
33 H11 34.0958 1.2215 36.5421 H 1 FAF 0.0232
|
| 46 |
+
34 H12 33.2384 3.4786 40.0824 H 1 FAF 0.0232
|
| 47 |
+
35 H13 32.8936 4.2012 38.4744 H 1 FAF 0.0232
|
| 48 |
+
36 H14 34.5926 3.9785 39.0133 H 1 FAF 0.0232
|
| 49 |
+
37 H15 29.3165 3.2732 38.7426 H 1 FAF 0.1857
|
| 50 |
+
38 H16 27.4188 1.0231 39.2347 H 1 FAF 0.0601
|
| 51 |
+
39 H17 25.6782 2.8233 38.8426 H 1 FAF 0.0449
|
| 52 |
+
40 H18 27.0190 4.0151 38.7499 H 1 FAF 0.0449
|
| 53 |
+
41 H19 27.3827 1.2395 41.0917 H 1 FAF 0.0557
|
| 54 |
+
42 H20 25.9283 5.2349 40.6589 H 1 FAF 0.0557
|
| 55 |
+
43 H21 27.3307 1.4779 43.5515 H 1 FAF 0.0599
|
| 56 |
+
44 H22 25.8694 5.4907 43.1227 H 1 FAF 0.0599
|
| 57 |
+
45 H23 26.5693 3.6015 44.5816 H 1 FAF 0.0559
|
| 58 |
+
46 H24 28.3460 1.1836 36.8138 H 1 FAF 0.0582
|
| 59 |
+
47 H25 27.3871 2.6977 36.6922 H 1 FAF 0.0582
|
| 60 |
+
48 H26 26.3920 0.1413 37.4406 H 1 FAF 0.2095
|
| 61 |
+
@<TRIPOS>BOND
|
| 62 |
+
1 1 2 2
|
| 63 |
+
2 1 3 1
|
| 64 |
+
3 1 4 am
|
| 65 |
+
4 4 5 1
|
| 66 |
+
5 5 6 1
|
| 67 |
+
6 5 10 1
|
| 68 |
+
7 6 7 1
|
| 69 |
+
8 7 8 1
|
| 70 |
+
9 7 9 1
|
| 71 |
+
10 10 11 2
|
| 72 |
+
11 10 12 am
|
| 73 |
+
12 12 13 1
|
| 74 |
+
13 13 14 1
|
| 75 |
+
14 13 21 1
|
| 76 |
+
15 14 15 1
|
| 77 |
+
16 15 16 ar
|
| 78 |
+
17 15 17 ar
|
| 79 |
+
18 16 18 ar
|
| 80 |
+
19 17 19 ar
|
| 81 |
+
20 18 20 ar
|
| 82 |
+
21 19 20 ar
|
| 83 |
+
22 21 22 1
|
| 84 |
+
23 3 23 1
|
| 85 |
+
24 3 24 1
|
| 86 |
+
25 3 25 1
|
| 87 |
+
26 4 26 1
|
| 88 |
+
27 5 27 1
|
| 89 |
+
28 6 28 1
|
| 90 |
+
29 6 29 1
|
| 91 |
+
30 7 30 1
|
| 92 |
+
31 8 31 1
|
| 93 |
+
32 8 32 1
|
| 94 |
+
33 8 33 1
|
| 95 |
+
34 9 34 1
|
| 96 |
+
35 9 35 1
|
| 97 |
+
36 9 36 1
|
| 98 |
+
37 12 37 1
|
| 99 |
+
38 13 38 1
|
| 100 |
+
39 14 39 1
|
| 101 |
+
40 14 40 1
|
| 102 |
+
41 16 41 1
|
| 103 |
+
42 17 42 1
|
| 104 |
+
43 18 43 1
|
| 105 |
+
44 19 44 1
|
| 106 |
+
45 20 45 1
|
| 107 |
+
46 21 46 1
|
| 108 |
+
47 21 47 1
|
| 109 |
+
48 22 48 1
|
| 110 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 111 |
+
1 FAF 1
|
| 112 |
+
|
1ggd/1ggd_ligand.sdf
ADDED
|
@@ -0,0 +1,102 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ggd_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
48 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
31.5080 2.0840 42.0320 C 0 0 0 0 0
|
| 6 |
+
30.6660 2.9800 42.1110 O 0 0 0 0 0
|
| 7 |
+
32.1850 1.5580 43.2890 C 0 0 0 0 0
|
| 8 |
+
31.8720 1.5300 40.8810 N 0 0 0 0 0
|
| 9 |
+
31.3140 1.9880 39.6180 C 0 0 0 0 0
|
| 10 |
+
32.2020 1.5480 38.4560 C 0 0 0 0 0
|
| 11 |
+
33.5960 2.1670 38.4130 C 0 0 0 0 0
|
| 12 |
+
34.0640 2.2360 36.9660 C 0 0 0 0 0
|
| 13 |
+
33.5790 3.5520 39.0390 C 0 0 0 0 0
|
| 14 |
+
29.9050 1.4630 39.4010 C 0 0 0 0 0
|
| 15 |
+
29.6170 0.2960 39.6390 O 0 0 0 0 0
|
| 16 |
+
29.0250 2.3360 38.9340 N 0 0 0 0 0
|
| 17 |
+
27.6430 1.9550 38.6950 C 0 0 0 0 0
|
| 18 |
+
26.6950 3.0600 39.1890 C 0 0 0 0 0
|
| 19 |
+
26.6600 3.2170 40.7010 C 0 0 0 0 0
|
| 20 |
+
27.0500 2.1730 41.5310 C 0 0 0 0 0
|
| 21 |
+
26.2360 4.4090 41.2900 C 0 0 0 0 0
|
| 22 |
+
27.0210 2.3050 42.9230 C 0 0 0 0 0
|
| 23 |
+
26.2010 4.5570 42.6830 C 0 0 0 0 0
|
| 24 |
+
26.5950 3.4970 43.5030 C 0 0 0 0 0
|
| 25 |
+
27.4750 1.7290 37.2060 C 0 0 0 0 0
|
| 26 |
+
26.3130 0.9760 36.9940 O 0 0 0 0 0
|
| 27 |
+
32.7143 2.3728 43.7831 H 0 0 0 0 0
|
| 28 |
+
31.4312 1.1511 43.9630 H 0 0 0 0 0
|
| 29 |
+
32.8929 0.7746 43.0182 H 0 0 0 0 0
|
| 30 |
+
32.5537 0.7713 40.8827 H 0 0 0 0 0
|
| 31 |
+
31.2709 3.0764 39.6587 H 0 0 0 0 0
|
| 32 |
+
31.6959 1.8663 37.5446 H 0 0 0 0 0
|
| 33 |
+
32.3460 0.4735 38.5688 H 0 0 0 0 0
|
| 34 |
+
34.2882 1.5494 38.9853 H 0 0 0 0 0
|
| 35 |
+
33.3867 2.8724 36.3964 H 0 0 0 0 0
|
| 36 |
+
35.0710 2.6516 36.9306 H 0 0 0 0 0
|
| 37 |
+
34.0681 1.2333 36.5386 H 0 0 0 0 0
|
| 38 |
+
34.5839 3.9735 39.0129 H 0 0 0 0 0
|
| 39 |
+
32.8996 4.1943 38.4787 H 0 0 0 0 0
|
| 40 |
+
33.2414 3.4780 40.0728 H 0 0 0 0 0
|
| 41 |
+
29.3224 3.2920 38.7388 H 0 0 0 0 0
|
| 42 |
+
27.3980 1.0432 39.2397 H 0 0 0 0 0
|
| 43 |
+
25.6889 2.7887 38.8694 H 0 0 0 0 0
|
| 44 |
+
27.0541 4.0022 38.7750 H 0 0 0 0 0
|
| 45 |
+
27.3845 1.2344 41.0892 H 0 0 0 0 0
|
| 46 |
+
25.9266 5.2394 40.6554 H 0 0 0 0 0
|
| 47 |
+
27.3324 1.4733 43.5550 H 0 0 0 0 0
|
| 48 |
+
25.8675 5.4959 43.1251 H 0 0 0 0 0
|
| 49 |
+
26.5692 3.6021 44.5876 H 0 0 0 0 0
|
| 50 |
+
28.3396 1.1941 36.8129 H 0 0 0 0 0
|
| 51 |
+
27.3938 2.6873 36.6930 H 0 0 0 0 0
|
| 52 |
+
26.1969 0.8269 36.0528 H 0 0 0 0 0
|
| 53 |
+
1 2 2 0 0 0
|
| 54 |
+
1 3 1 0 0 0
|
| 55 |
+
1 4 1 0 0 0
|
| 56 |
+
4 5 1 0 0 0
|
| 57 |
+
5 6 1 0 0 0
|
| 58 |
+
5 10 1 0 0 0
|
| 59 |
+
6 7 1 0 0 0
|
| 60 |
+
7 8 1 0 0 0
|
| 61 |
+
7 9 1 0 0 0
|
| 62 |
+
10 11 2 0 0 0
|
| 63 |
+
10 12 1 0 0 0
|
| 64 |
+
12 13 1 0 0 0
|
| 65 |
+
13 14 1 0 0 0
|
| 66 |
+
13 21 1 0 0 0
|
| 67 |
+
14 15 1 0 0 0
|
| 68 |
+
15 16 4 0 0 0
|
| 69 |
+
15 17 4 0 0 0
|
| 70 |
+
16 18 4 0 0 0
|
| 71 |
+
17 19 4 0 0 0
|
| 72 |
+
18 20 4 0 0 0
|
| 73 |
+
19 20 4 0 0 0
|
| 74 |
+
21 22 1 0 0 0
|
| 75 |
+
3 23 1 0 0 0
|
| 76 |
+
3 24 1 0 0 0
|
| 77 |
+
3 25 1 0 0 0
|
| 78 |
+
4 26 1 0 0 0
|
| 79 |
+
5 27 1 0 0 0
|
| 80 |
+
6 28 1 0 0 0
|
| 81 |
+
6 29 1 0 0 0
|
| 82 |
+
7 30 1 0 0 0
|
| 83 |
+
8 31 1 0 0 0
|
| 84 |
+
8 32 1 0 0 0
|
| 85 |
+
8 33 1 0 0 0
|
| 86 |
+
9 34 1 0 0 0
|
| 87 |
+
9 35 1 0 0 0
|
| 88 |
+
9 36 1 0 0 0
|
| 89 |
+
12 37 1 0 0 0
|
| 90 |
+
13 38 1 0 0 0
|
| 91 |
+
14 39 1 0 0 0
|
| 92 |
+
14 40 1 0 0 0
|
| 93 |
+
16 41 1 0 0 0
|
| 94 |
+
17 42 1 0 0 0
|
| 95 |
+
18 43 1 0 0 0
|
| 96 |
+
19 44 1 0 0 0
|
| 97 |
+
20 45 1 0 0 0
|
| 98 |
+
21 46 1 0 0 0
|
| 99 |
+
21 47 1 0 0 0
|
| 100 |
+
22 48 1 0 0 0
|
| 101 |
+
M END
|
| 102 |
+
$$$$
|
1ggd/1ggd_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ggd/1ggd_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hdt/1hdt_ligand.mol2
ADDED
|
@@ -0,0 +1,167 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1hdt_ligand
|
| 7 |
+
75 76 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C 14.5380 38.0800 6.2290 C.2 1 0E7 0.1785
|
| 14 |
+
2 O 13.5820 38.8710 6.0680 O.2 1 0E7 -0.3969
|
| 15 |
+
3 CA 15.3060 38.0060 7.5550 C.3 1 0E7 0.0405
|
| 16 |
+
4 CB 14.4600 37.9850 8.8120 C.3 1 0E7 -0.0029
|
| 17 |
+
5 CD 13.5690 36.7840 8.9630 C.3 1 0E7 0.0646
|
| 18 |
+
6 NE 12.3770 36.9620 8.1500 N.pl3 1 0E7 -0.2722
|
| 19 |
+
7 CZ 11.1390 36.9780 8.5920 C.cat 1 0E7 0.2882
|
| 20 |
+
8 NH1 10.8400 36.8070 9.8790 N.pl3 1 0E7 -0.2849
|
| 21 |
+
9 NH2 10.1950 37.2230 7.7240 N.pl3 1 0E7 -0.2849
|
| 22 |
+
10 N 14.9380 37.1840 5.3260 N.am 1 0E7 -0.2638
|
| 23 |
+
11 CA 14.3710 36.9670 3.9880 C.3 1 0E7 0.1404
|
| 24 |
+
12 C 12.8700 36.5940 4.0290 C.2 1 0E7 0.2060
|
| 25 |
+
13 O 12.3910 36.0070 5.0170 O.2 1 0E7 -0.3942
|
| 26 |
+
14 CB 15.1580 35.8030 3.3620 C.3 1 0E7 0.0214
|
| 27 |
+
15 CG 14.9330 35.6220 1.8990 C.ar 1 0E7 -0.0386
|
| 28 |
+
16 CD1 15.6840 36.3790 0.9680 C.ar 1 0E7 -0.0601
|
| 29 |
+
17 CD2 13.9330 34.7240 1.4200 C.ar 1 0E7 -0.0601
|
| 30 |
+
18 CE1 15.4420 36.2550 -0.4280 C.ar 1 0E7 -0.0686
|
| 31 |
+
19 CE2 13.6770 34.5930 0.0230 C.ar 1 0E7 -0.0686
|
| 32 |
+
20 CZ 14.4290 35.3630 -0.8980 C.ar 1 0E7 -0.0687
|
| 33 |
+
21 N 12.1180 36.9680 2.9910 N.am 1 0E7 -0.2612
|
| 34 |
+
22 CA 10.6920 36.6120 2.9150 C.3 1 0E7 0.1564
|
| 35 |
+
23 CB 9.7180 37.8380 3.0200 C.3 1 0E7 0.0924
|
| 36 |
+
24 CG2 9.9170 38.6150 4.3390 C.3 1 0E7 -0.0346
|
| 37 |
+
25 OG1 8.3550 37.3790 2.9840 O.3 1 0E7 -0.3874
|
| 38 |
+
26 C 10.3760 35.7570 1.6820 C.2 1 0E7 0.2060
|
| 39 |
+
27 O 10.9360 35.9630 0.6120 O.2 1 0E7 -0.3943
|
| 40 |
+
28 N 9.5290 34.7500 1.8890 N.am 1 0E7 -0.2676
|
| 41 |
+
29 CA 9.0700 33.8230 0.8650 C.3 1 0E7 0.1039
|
| 42 |
+
30 C 7.5750 34.0580 0.7040 C.2 1 0E7 0.0621
|
| 43 |
+
31 O 7.0380 33.9540 -0.4080 O.co2 1 0E7 -0.5664
|
| 44 |
+
32 CB 9.2660 32.3760 1.3190 C.3 1 0E7 0.0159
|
| 45 |
+
33 CG 10.6410 31.8170 1.0730 C.ar 1 0E7 -0.0392
|
| 46 |
+
34 CD1 11.0530 31.4530 -0.2470 C.ar 1 0E7 -0.0602
|
| 47 |
+
35 CD2 11.5250 31.5940 2.1650 C.ar 1 0E7 -0.0602
|
| 48 |
+
36 CE1 12.3440 30.8610 -0.4770 C.ar 1 0E7 -0.0686
|
| 49 |
+
37 CE2 12.8180 31.0050 1.9640 C.ar 1 0E7 -0.0686
|
| 50 |
+
38 CZ 13.2300 30.6370 0.6350 C.ar 1 0E7 -0.0687
|
| 51 |
+
39 OXT 6.6830 34.3200 1.8360 O.co2 1 0E7 -0.5664
|
| 52 |
+
40 H1 15.9684 38.8825 7.6097 H 1 0E7 0.0503
|
| 53 |
+
41 H2 15.9124 37.0883 7.5421 H 1 0E7 0.0503
|
| 54 |
+
42 H3 13.8240 38.8825 8.8093 H 1 0E7 0.0323
|
| 55 |
+
43 H4 15.1368 38.0178 9.6785 H 1 0E7 0.0323
|
| 56 |
+
44 H5 13.2800 36.6718 10.0184 H 1 0E7 0.0690
|
| 57 |
+
45 H6 14.1075 35.8836 8.6325 H 1 0E7 0.0690
|
| 58 |
+
46 H7 12.5148 37.0868 7.1369 H 1 0E7 0.2642
|
| 59 |
+
47 H8 9.8571 36.8262 10.1863 H 1 0E7 0.2615
|
| 60 |
+
48 H9 11.5917 36.6556 10.5667 H 1 0E7 0.2615
|
| 61 |
+
49 H10 10.4308 37.3545 6.7300 H 1 0E7 0.2615
|
| 62 |
+
50 H11 9.2144 37.2848 8.0332 H 1 0E7 0.2615
|
| 63 |
+
51 H12 15.7049 36.5978 5.5871 H 1 0E7 0.1884
|
| 64 |
+
52 H13 14.4967 37.8783 3.3849 H 1 0E7 0.0823
|
| 65 |
+
53 H14 14.8629 34.8745 3.8726 H 1 0E7 0.0474
|
| 66 |
+
54 H15 16.2304 35.9861 3.5248 H 1 0E7 0.0474
|
| 67 |
+
55 H16 16.4502 37.0591 1.3221 H 1 0E7 0.0557
|
| 68 |
+
56 H17 13.3607 34.1340 2.1267 H 1 0E7 0.0557
|
| 69 |
+
57 H18 16.0246 36.8357 -1.1340 H 1 0E7 0.0599
|
| 70 |
+
58 H19 12.9134 33.9099 -0.3310 H 1 0E7 0.0599
|
| 71 |
+
59 H20 14.2358 35.2755 -1.9611 H 1 0E7 0.0559
|
| 72 |
+
60 H21 12.5313 37.4997 2.2517 H 1 0E7 0.1884
|
| 73 |
+
61 H22 10.4889 35.9827 3.7941 H 1 0E7 0.0826
|
| 74 |
+
62 H23 9.9034 38.5124 2.1710 H 1 0E7 0.0639
|
| 75 |
+
63 H24 9.2180 39.4636 4.3736 H 1 0E7 0.0257
|
| 76 |
+
64 H25 10.9502 38.9886 4.3922 H 1 0E7 0.0257
|
| 77 |
+
65 H26 9.7245 37.9465 5.1910 H 1 0E7 0.0257
|
| 78 |
+
66 H27 8.2058 36.8962 2.1796 H 1 0E7 0.2101
|
| 79 |
+
67 H28 9.1823 34.6212 2.8181 H 1 0E7 0.1877
|
| 80 |
+
68 H29 9.6025 34.0006 -0.0810 H 1 0E7 0.0749
|
| 81 |
+
69 H30 8.5403 31.7477 0.7817 H 1 0E7 0.0467
|
| 82 |
+
70 H31 9.0650 32.3263 2.3993 H 1 0E7 0.0467
|
| 83 |
+
71 H32 10.3854 31.6250 -1.0835 H 1 0E7 0.0557
|
| 84 |
+
72 H33 11.2167 31.8737 3.1659 H 1 0E7 0.0557
|
| 85 |
+
73 H34 12.6473 30.5856 -1.4806 H 1 0E7 0.0599
|
| 86 |
+
74 H35 13.4793 30.8385 2.8066 H 1 0E7 0.0599
|
| 87 |
+
75 H36 14.2050 30.1923 0.4719 H 1 0E7 0.0559
|
| 88 |
+
@<TRIPOS>BOND
|
| 89 |
+
1 1 2 2
|
| 90 |
+
2 1 3 1
|
| 91 |
+
3 1 10 am
|
| 92 |
+
4 3 4 1
|
| 93 |
+
5 4 5 1
|
| 94 |
+
6 5 6 1
|
| 95 |
+
7 6 7 ar
|
| 96 |
+
8 7 8 ar
|
| 97 |
+
9 7 9 ar
|
| 98 |
+
10 10 11 1
|
| 99 |
+
11 11 12 1
|
| 100 |
+
12 11 14 1
|
| 101 |
+
13 12 13 2
|
| 102 |
+
14 12 21 am
|
| 103 |
+
15 14 15 1
|
| 104 |
+
16 15 16 ar
|
| 105 |
+
17 15 17 ar
|
| 106 |
+
18 16 18 ar
|
| 107 |
+
19 17 19 ar
|
| 108 |
+
20 18 20 ar
|
| 109 |
+
21 19 20 ar
|
| 110 |
+
22 21 22 1
|
| 111 |
+
23 22 23 1
|
| 112 |
+
24 22 26 1
|
| 113 |
+
25 23 24 1
|
| 114 |
+
26 23 25 1
|
| 115 |
+
27 26 27 2
|
| 116 |
+
28 26 28 am
|
| 117 |
+
29 28 29 1
|
| 118 |
+
30 29 30 1
|
| 119 |
+
31 29 32 1
|
| 120 |
+
32 30 31 ar
|
| 121 |
+
33 30 39 ar
|
| 122 |
+
34 32 33 1
|
| 123 |
+
35 33 34 ar
|
| 124 |
+
36 33 35 ar
|
| 125 |
+
37 34 36 ar
|
| 126 |
+
38 35 37 ar
|
| 127 |
+
39 36 38 ar
|
| 128 |
+
40 37 38 ar
|
| 129 |
+
41 3 40 1
|
| 130 |
+
42 3 41 1
|
| 131 |
+
43 4 42 1
|
| 132 |
+
44 4 43 1
|
| 133 |
+
45 5 44 1
|
| 134 |
+
46 5 45 1
|
| 135 |
+
47 6 46 1
|
| 136 |
+
48 8 47 1
|
| 137 |
+
49 8 48 1
|
| 138 |
+
50 9 49 1
|
| 139 |
+
51 9 50 1
|
| 140 |
+
52 10 51 1
|
| 141 |
+
53 11 52 1
|
| 142 |
+
54 14 53 1
|
| 143 |
+
55 14 54 1
|
| 144 |
+
56 16 55 1
|
| 145 |
+
57 17 56 1
|
| 146 |
+
58 18 57 1
|
| 147 |
+
59 19 58 1
|
| 148 |
+
60 20 59 1
|
| 149 |
+
61 21 60 1
|
| 150 |
+
62 22 61 1
|
| 151 |
+
63 23 62 1
|
| 152 |
+
64 24 63 1
|
| 153 |
+
65 24 64 1
|
| 154 |
+
66 24 65 1
|
| 155 |
+
67 25 66 1
|
| 156 |
+
68 28 67 1
|
| 157 |
+
69 29 68 1
|
| 158 |
+
70 32 69 1
|
| 159 |
+
71 32 70 1
|
| 160 |
+
72 34 71 1
|
| 161 |
+
73 35 72 1
|
| 162 |
+
74 36 73 1
|
| 163 |
+
75 37 74 1
|
| 164 |
+
76 38 75 1
|
| 165 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 166 |
+
1 0E7 1
|
| 167 |
+
|
1hdt/1hdt_ligand.sdf
ADDED
|
@@ -0,0 +1,157 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1hdt_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
75 76 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.5380 38.0800 6.2290 C 0 0 0 0 0
|
| 6 |
+
13.5820 38.8710 6.0680 O 0 0 0 0 0
|
| 7 |
+
15.3060 38.0060 7.5550 C 0 0 0 0 0
|
| 8 |
+
14.4600 37.9850 8.8120 C 0 0 0 0 0
|
| 9 |
+
13.5690 36.7840 8.9630 C 0 0 0 0 0
|
| 10 |
+
12.3770 36.9620 8.1500 N 0 0 0 0 0
|
| 11 |
+
11.1390 36.9780 8.5920 C 0 0 0 0 0
|
| 12 |
+
10.8400 36.8070 9.8790 N 0 0 0 0 0
|
| 13 |
+
10.1950 37.2230 7.7240 N 0 0 0 0 0
|
| 14 |
+
14.9380 37.1840 5.3260 N 0 0 0 0 0
|
| 15 |
+
14.3710 36.9670 3.9880 C 0 0 0 0 0
|
| 16 |
+
12.8700 36.5940 4.0290 C 0 0 0 0 0
|
| 17 |
+
12.3910 36.0070 5.0170 O 0 0 0 0 0
|
| 18 |
+
15.1580 35.8030 3.3620 C 0 0 0 0 0
|
| 19 |
+
14.9330 35.6220 1.8990 C 0 0 0 0 0
|
| 20 |
+
15.6840 36.3790 0.9680 C 0 0 0 0 0
|
| 21 |
+
13.9330 34.7240 1.4200 C 0 0 0 0 0
|
| 22 |
+
15.4420 36.2550 -0.4280 C 0 0 0 0 0
|
| 23 |
+
13.6770 34.5930 0.0230 C 0 0 0 0 0
|
| 24 |
+
14.4290 35.3630 -0.8980 C 0 0 0 0 0
|
| 25 |
+
12.1180 36.9680 2.9910 N 0 0 0 0 0
|
| 26 |
+
10.6920 36.6120 2.9150 C 0 0 0 0 0
|
| 27 |
+
9.7180 37.8380 3.0200 C 0 0 0 0 0
|
| 28 |
+
9.9170 38.6150 4.3390 C 0 0 0 0 0
|
| 29 |
+
8.3550 37.3790 2.9840 O 0 0 0 0 0
|
| 30 |
+
10.3760 35.7570 1.6820 C 0 0 0 0 0
|
| 31 |
+
10.9360 35.9630 0.6120 O 0 0 0 0 0
|
| 32 |
+
9.5290 34.7500 1.8890 N 0 0 0 0 0
|
| 33 |
+
9.0700 33.8230 0.8650 C 0 0 0 0 0
|
| 34 |
+
7.5750 34.0580 0.7040 C 0 0 0 0 0
|
| 35 |
+
7.0380 33.9540 -0.4080 O 0 0 0 0 0
|
| 36 |
+
9.2660 32.3760 1.3190 C 0 0 0 0 0
|
| 37 |
+
10.6410 31.8170 1.0730 C 0 0 0 0 0
|
| 38 |
+
11.0530 31.4530 -0.2470 C 0 0 0 0 0
|
| 39 |
+
11.5250 31.5940 2.1650 C 0 0 0 0 0
|
| 40 |
+
12.3440 30.8610 -0.4770 C 0 0 0 0 0
|
| 41 |
+
12.8180 31.0050 1.9640 C 0 0 0 0 0
|
| 42 |
+
13.2300 30.6370 0.6350 C 0 0 0 0 0
|
| 43 |
+
6.6830 34.3200 1.8360 O 0 0 0 0 0
|
| 44 |
+
15.9119 38.9105 7.6088 H 0 0 0 0 0
|
| 45 |
+
15.8543 37.0641 7.5391 H 0 0 0 0 0
|
| 46 |
+
13.8063 38.8559 8.7641 H 0 0 0 0 0
|
| 47 |
+
15.1513 37.9700 9.6546 H 0 0 0 0 0
|
| 48 |
+
13.2830 36.6721 10.0088 H 0 0 0 0 0
|
| 49 |
+
14.1026 35.8915 8.6362 H 0 0 0 0 0
|
| 50 |
+
12.5134 37.0855 7.1467 H 0 0 0 0 0
|
| 51 |
+
9.8703 36.8673 10.1897 H 0 0 0 0 0
|
| 52 |
+
11.5807 36.6158 10.5536 H 0 0 0 0 0
|
| 53 |
+
9.2240 37.2842 8.0302 H 0 0 0 0 0
|
| 54 |
+
15.7203 36.5861 5.5923 H 0 0 0 0 0
|
| 55 |
+
14.4498 37.8895 3.4127 H 0 0 0 0 0
|
| 56 |
+
14.8214 34.8896 3.8524 H 0 0 0 0 0
|
| 57 |
+
16.2168 36.0239 3.4974 H 0 0 0 0 0
|
| 58 |
+
16.4544 37.0629 1.3241 H 0 0 0 0 0
|
| 59 |
+
13.3575 34.1307 2.1306 H 0 0 0 0 0
|
| 60 |
+
16.0278 36.8390 -1.1379 H 0 0 0 0 0
|
| 61 |
+
12.9091 33.9061 -0.3330 H 0 0 0 0 0
|
| 62 |
+
14.2348 35.2751 -1.9669 H 0 0 0 0 0
|
| 63 |
+
12.5395 37.5103 2.2370 H 0 0 0 0 0
|
| 64 |
+
10.5077 36.0085 3.8038 H 0 0 0 0 0
|
| 65 |
+
9.9362 38.4963 2.1791 H 0 0 0 0 0
|
| 66 |
+
9.7260 37.9515 5.1824 H 0 0 0 0 0
|
| 67 |
+
10.9411 38.9846 4.3905 H 0 0 0 0 0
|
| 68 |
+
9.2239 39.4556 4.3721 H 0 0 0 0 0
|
| 69 |
+
7.7631 38.1321 3.0485 H 0 0 0 0 0
|
| 70 |
+
9.1754 34.6186 2.8367 H 0 0 0 0 0
|
| 71 |
+
9.6263 33.9830 -0.0586 H 0 0 0 0 0
|
| 72 |
+
8.5695 31.7669 0.7428 H 0 0 0 0 0
|
| 73 |
+
9.1060 32.3586 2.3971 H 0 0 0 0 0
|
| 74 |
+
10.3817 31.6259 -1.0882 H 0 0 0 0 0
|
| 75 |
+
11.2150 31.8753 3.1714 H 0 0 0 0 0
|
| 76 |
+
12.6489 30.5841 -1.4862 H 0 0 0 0 0
|
| 77 |
+
13.4830 30.8376 2.8113 H 0 0 0 0 0
|
| 78 |
+
14.2104 30.1898 0.4710 H 0 0 0 0 0
|
| 79 |
+
7.2005 34.3815 2.6422 H 0 0 0 0 0
|
| 80 |
+
1 2 2 0 0 0
|
| 81 |
+
1 3 1 0 0 0
|
| 82 |
+
1 10 1 0 0 0
|
| 83 |
+
3 4 1 0 0 0
|
| 84 |
+
4 5 1 0 0 0
|
| 85 |
+
5 6 1 0 0 0
|
| 86 |
+
6 7 1 0 0 0
|
| 87 |
+
7 8 1 0 0 0
|
| 88 |
+
7 9 2 0 0 0
|
| 89 |
+
10 11 1 0 0 0
|
| 90 |
+
11 12 1 0 0 0
|
| 91 |
+
11 14 1 0 0 0
|
| 92 |
+
12 13 2 0 0 0
|
| 93 |
+
12 21 1 0 0 0
|
| 94 |
+
14 15 1 0 0 0
|
| 95 |
+
15 16 4 0 0 0
|
| 96 |
+
15 17 4 0 0 0
|
| 97 |
+
16 18 4 0 0 0
|
| 98 |
+
17 19 4 0 0 0
|
| 99 |
+
18 20 4 0 0 0
|
| 100 |
+
19 20 4 0 0 0
|
| 101 |
+
21 22 1 0 0 0
|
| 102 |
+
22 23 1 0 0 0
|
| 103 |
+
22 26 1 0 0 0
|
| 104 |
+
23 24 1 0 0 0
|
| 105 |
+
23 25 1 0 0 0
|
| 106 |
+
26 27 2 0 0 0
|
| 107 |
+
26 28 1 0 0 0
|
| 108 |
+
28 29 1 0 0 0
|
| 109 |
+
29 30 1 0 0 0
|
| 110 |
+
29 32 1 0 0 0
|
| 111 |
+
30 31 2 0 0 0
|
| 112 |
+
30 39 1 0 0 0
|
| 113 |
+
32 33 1 0 0 0
|
| 114 |
+
33 34 4 0 0 0
|
| 115 |
+
33 35 4 0 0 0
|
| 116 |
+
34 36 4 0 0 0
|
| 117 |
+
35 37 4 0 0 0
|
| 118 |
+
36 38 4 0 0 0
|
| 119 |
+
37 38 4 0 0 0
|
| 120 |
+
3 40 1 0 0 0
|
| 121 |
+
3 41 1 0 0 0
|
| 122 |
+
4 42 1 0 0 0
|
| 123 |
+
4 43 1 0 0 0
|
| 124 |
+
5 44 1 0 0 0
|
| 125 |
+
5 45 1 0 0 0
|
| 126 |
+
6 46 1 0 0 0
|
| 127 |
+
8 47 1 0 0 0
|
| 128 |
+
8 48 1 0 0 0
|
| 129 |
+
9 49 1 0 0 0
|
| 130 |
+
10 50 1 0 0 0
|
| 131 |
+
11 51 1 0 0 0
|
| 132 |
+
14 52 1 0 0 0
|
| 133 |
+
14 53 1 0 0 0
|
| 134 |
+
16 54 1 0 0 0
|
| 135 |
+
17 55 1 0 0 0
|
| 136 |
+
18 56 1 0 0 0
|
| 137 |
+
19 57 1 0 0 0
|
| 138 |
+
20 58 1 0 0 0
|
| 139 |
+
21 59 1 0 0 0
|
| 140 |
+
22 60 1 0 0 0
|
| 141 |
+
23 61 1 0 0 0
|
| 142 |
+
24 62 1 0 0 0
|
| 143 |
+
24 63 1 0 0 0
|
| 144 |
+
24 64 1 0 0 0
|
| 145 |
+
25 65 1 0 0 0
|
| 146 |
+
28 66 1 0 0 0
|
| 147 |
+
29 67 1 0 0 0
|
| 148 |
+
32 68 1 0 0 0
|
| 149 |
+
32 69 1 0 0 0
|
| 150 |
+
34 70 1 0 0 0
|
| 151 |
+
35 71 1 0 0 0
|
| 152 |
+
36 72 1 0 0 0
|
| 153 |
+
37 73 1 0 0 0
|
| 154 |
+
38 74 1 0 0 0
|
| 155 |
+
39 75 1 0 0 0
|
| 156 |
+
M END
|
| 157 |
+
$$$$
|
1hdt/1hdt_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hdt/1hdt_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hmr/1hmr_ligand.mol2
ADDED
|
@@ -0,0 +1,125 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1hmr_ligand
|
| 7 |
+
55 54 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CA 19.6520 33.3030 53.6450 C.3 1 ELA 0.0002
|
| 14 |
+
2 C 18.9220 33.3060 52.3730 C.2 1 ELA 0.0348
|
| 15 |
+
3 O 19.0110 34.3390 51.7310 O.co2 1 ELA -0.5690
|
| 16 |
+
4 OXT 18.2470 32.3160 52.1830 O.co2 1 ELA -0.5690
|
| 17 |
+
5 C3 20.8140 34.2570 53.8010 C.3 1 ELA -0.0414
|
| 18 |
+
6 C4 21.6480 34.1750 54.9910 C.3 1 ELA -0.0516
|
| 19 |
+
7 C5 22.7520 35.1680 55.1020 C.3 1 ELA -0.0530
|
| 20 |
+
8 C6 23.1580 35.5220 56.5270 C.3 1 ELA -0.0531
|
| 21 |
+
9 C7 23.7060 34.4290 57.3550 C.3 1 ELA -0.0531
|
| 22 |
+
10 C8 23.3620 34.6370 58.8590 C.3 1 ELA -0.0531
|
| 23 |
+
11 C9 21.9690 34.3740 59.1720 C.3 1 ELA -0.0531
|
| 24 |
+
12 C10 21.5120 34.6910 60.4940 C.3 1 ELA -0.0531
|
| 25 |
+
13 C11 20.0350 34.5380 60.6500 C.3 1 ELA -0.0531
|
| 26 |
+
14 C12 19.2440 34.8740 59.4230 C.3 1 ELA -0.0531
|
| 27 |
+
15 C13 17.9140 34.2150 59.3610 C.3 1 ELA -0.0531
|
| 28 |
+
16 C14 17.1850 34.3750 58.0750 C.3 1 ELA -0.0531
|
| 29 |
+
17 C15 17.0930 35.7700 57.5950 C.3 1 ELA -0.0531
|
| 30 |
+
18 C16 16.2220 35.9090 56.3530 C.3 1 ELA -0.0533
|
| 31 |
+
19 C17 15.9690 37.3870 56.0920 C.3 1 ELA -0.0559
|
| 32 |
+
20 C18 17.1450 38.1910 56.5440 C.3 1 ELA -0.0653
|
| 33 |
+
21 H1 18.9271 33.5386 54.4381 H 1 ELA 0.0430
|
| 34 |
+
22 H2 20.0422 32.2856 53.7952 H 1 ELA 0.0430
|
| 35 |
+
23 H3 20.3996 35.2754 53.7692 H 1 ELA 0.0283
|
| 36 |
+
24 H4 21.4745 34.1026 52.9350 H 1 ELA 0.0283
|
| 37 |
+
25 H5 22.0983 33.1717 55.0143 H 1 ELA 0.0266
|
| 38 |
+
26 H6 20.9942 34.3040 55.8661 H 1 ELA 0.0266
|
| 39 |
+
27 H7 22.4317 36.0922 54.5988 H 1 ELA 0.0265
|
| 40 |
+
28 H8 23.6335 34.7572 54.5880 H 1 ELA 0.0265
|
| 41 |
+
29 H9 22.2666 35.9126 57.0396 H 1 ELA 0.0265
|
| 42 |
+
30 H10 23.9226 36.3106 56.4688 H 1 ELA 0.0265
|
| 43 |
+
31 H11 24.7993 34.4028 57.2371 H 1 ELA 0.0265
|
| 44 |
+
32 H12 23.2778 33.4736 57.0176 H 1 ELA 0.0265
|
| 45 |
+
33 H13 23.5894 35.6790 59.1281 H 1 ELA 0.0265
|
| 46 |
+
34 H14 23.9881 33.9587 59.4573 H 1 ELA 0.0265
|
| 47 |
+
35 H15 21.7934 33.2999 59.0124 H 1 ELA 0.0265
|
| 48 |
+
36 H16 21.3580 34.9545 58.4651 H 1 ELA 0.0265
|
| 49 |
+
37 H17 21.7826 35.7333 60.7185 H 1 ELA 0.0265
|
| 50 |
+
38 H18 22.0118 34.0204 61.2085 H 1 ELA 0.0265
|
| 51 |
+
39 H19 19.7048 35.2002 61.4639 H 1 ELA 0.0265
|
| 52 |
+
40 H20 19.8241 33.4926 60.9194 H 1 ELA 0.0265
|
| 53 |
+
41 H21 19.8247 34.5641 58.5417 H 1 ELA 0.0265
|
| 54 |
+
42 H22 19.0917 35.9631 59.3974 H 1 ELA 0.0265
|
| 55 |
+
43 H23 17.2881 34.6368 60.1612 H 1 ELA 0.0265
|
| 56 |
+
44 H24 18.0592 33.1391 59.5377 H 1 ELA 0.0265
|
| 57 |
+
45 H25 16.1636 33.9889 58.2081 H 1 ELA 0.0265
|
| 58 |
+
46 H26 17.7046 33.7811 57.3087 H 1 ELA 0.0265
|
| 59 |
+
47 H27 18.1056 36.1274 57.3563 H 1 ELA 0.0265
|
| 60 |
+
48 H28 16.6646 36.3902 58.3962 H 1 ELA 0.0265
|
| 61 |
+
49 H29 15.2639 35.3931 56.5141 H 1 ELA 0.0265
|
| 62 |
+
50 H30 16.7372 35.4643 55.4889 H 1 ELA 0.0265
|
| 63 |
+
51 H31 15.0738 37.7072 56.6452 H 1 ELA 0.0263
|
| 64 |
+
52 H32 15.8109 37.5455 55.0150 H 1 ELA 0.0263
|
| 65 |
+
53 H33 16.9554 39.2575 56.3525 H 1 ELA 0.0230
|
| 66 |
+
54 H34 18.0411 37.8728 55.9910 H 1 ELA 0.0230
|
| 67 |
+
55 H35 17.3040 38.0345 57.6211 H 1 ELA 0.0230
|
| 68 |
+
@<TRIPOS>BOND
|
| 69 |
+
1 1 5 1
|
| 70 |
+
2 1 2 1
|
| 71 |
+
3 2 4 ar
|
| 72 |
+
4 2 3 ar
|
| 73 |
+
5 5 6 1
|
| 74 |
+
6 6 7 1
|
| 75 |
+
7 7 8 1
|
| 76 |
+
8 8 9 1
|
| 77 |
+
9 9 10 1
|
| 78 |
+
10 10 11 1
|
| 79 |
+
11 11 12 1
|
| 80 |
+
12 12 13 1
|
| 81 |
+
13 13 14 1
|
| 82 |
+
14 14 15 1
|
| 83 |
+
15 15 16 1
|
| 84 |
+
16 16 17 1
|
| 85 |
+
17 17 18 1
|
| 86 |
+
18 18 19 1
|
| 87 |
+
19 19 20 1
|
| 88 |
+
20 1 21 1
|
| 89 |
+
21 1 22 1
|
| 90 |
+
22 5 23 1
|
| 91 |
+
23 5 24 1
|
| 92 |
+
24 6 25 1
|
| 93 |
+
25 6 26 1
|
| 94 |
+
26 7 27 1
|
| 95 |
+
27 7 28 1
|
| 96 |
+
28 8 29 1
|
| 97 |
+
29 8 30 1
|
| 98 |
+
30 9 31 1
|
| 99 |
+
31 9 32 1
|
| 100 |
+
32 10 33 1
|
| 101 |
+
33 10 34 1
|
| 102 |
+
34 11 35 1
|
| 103 |
+
35 11 36 1
|
| 104 |
+
36 12 37 1
|
| 105 |
+
37 12 38 1
|
| 106 |
+
38 13 39 1
|
| 107 |
+
39 13 40 1
|
| 108 |
+
40 14 41 1
|
| 109 |
+
41 14 42 1
|
| 110 |
+
42 15 43 1
|
| 111 |
+
43 15 44 1
|
| 112 |
+
44 16 45 1
|
| 113 |
+
45 16 46 1
|
| 114 |
+
46 17 47 1
|
| 115 |
+
47 17 48 1
|
| 116 |
+
48 18 49 1
|
| 117 |
+
49 18 50 1
|
| 118 |
+
50 19 51 1
|
| 119 |
+
51 19 52 1
|
| 120 |
+
52 20 53 1
|
| 121 |
+
53 20 54 1
|
| 122 |
+
54 20 55 1
|
| 123 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 124 |
+
1 ELA 1
|
| 125 |
+
|
1hmr/1hmr_ligand.sdf
ADDED
|
@@ -0,0 +1,117 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1hmr_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
56 55 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
19.6520 33.3030 53.6450 C 0 0 0 0 0
|
| 6 |
+
18.9220 33.3060 52.3730 C 0 0 0 0 0
|
| 7 |
+
19.0110 34.3390 51.7310 O 0 0 0 0 0
|
| 8 |
+
18.2470 32.3160 52.1830 O 0 0 0 0 0
|
| 9 |
+
20.8140 34.2570 53.8010 C 0 0 0 0 0
|
| 10 |
+
21.6480 34.1750 54.9910 C 0 0 0 0 0
|
| 11 |
+
22.7520 35.1680 55.1020 C 0 0 0 0 0
|
| 12 |
+
23.1580 35.5220 56.5270 C 0 0 0 0 0
|
| 13 |
+
23.7060 34.4290 57.3550 C 0 0 0 0 0
|
| 14 |
+
23.3620 34.6370 58.8590 C 0 0 0 0 0
|
| 15 |
+
21.9690 34.3740 59.1720 C 0 0 0 0 0
|
| 16 |
+
21.5120 34.6910 60.4940 C 0 0 0 0 0
|
| 17 |
+
20.0350 34.5380 60.6500 C 0 0 0 0 0
|
| 18 |
+
19.2440 34.8740 59.4230 C 0 0 0 0 0
|
| 19 |
+
17.9140 34.2150 59.3610 C 0 0 0 0 0
|
| 20 |
+
17.1850 34.3750 58.0750 C 0 0 0 0 0
|
| 21 |
+
17.0930 35.7700 57.5950 C 0 0 0 0 0
|
| 22 |
+
16.2220 35.9090 56.3530 C 0 0 0 0 0
|
| 23 |
+
15.9690 37.3870 56.0920 C 0 0 0 0 0
|
| 24 |
+
17.1450 38.1910 56.5440 C 0 0 0 0 0
|
| 25 |
+
18.9241 33.6100 54.3960 H 0 0 0 0 0
|
| 26 |
+
20.0845 32.3059 53.7269 H 0 0 0 0 0
|
| 27 |
+
19.6403 34.9258 52.1567 H 0 0 0 0 0
|
| 28 |
+
20.3578 35.2458 53.8484 H 0 0 0 0 0
|
| 29 |
+
21.4835 34.0175 52.9749 H 0 0 0 0 0
|
| 30 |
+
22.1263 33.1962 54.9561 H 0 0 0 0 0
|
| 31 |
+
20.9861 34.3655 55.8358 H 0 0 0 0 0
|
| 32 |
+
22.3958 36.0879 54.6384 H 0 0 0 0 0
|
| 33 |
+
23.6258 34.7217 54.6273 H 0 0 0 0 0
|
| 34 |
+
22.2449 35.8463 57.0262 H 0 0 0 0 0
|
| 35 |
+
23.9571 36.2578 56.4362 H 0 0 0 0 0
|
| 36 |
+
24.7903 34.4179 57.2440 H 0 0 0 0 0
|
| 37 |
+
23.2671 33.4877 57.0242 H 0 0 0 0 0
|
| 38 |
+
23.5624 35.6807 59.1012 H 0 0 0 0 0
|
| 39 |
+
23.9667 33.9364 59.4349 H 0 0 0 0 0
|
| 40 |
+
21.8458 33.2957 59.0713 H 0 0 0 0 0
|
| 41 |
+
21.3937 35.0139 58.5030 H 0 0 0 0 0
|
| 42 |
+
21.7616 35.7335 60.6917 H 0 0 0 0 0
|
| 43 |
+
21.9934 34.0011 61.1872 H 0 0 0 0 0
|
| 44 |
+
19.7227 35.2311 61.4312 H 0 0 0 0 0
|
| 45 |
+
19.8445 33.4887 60.8755 H 0 0 0 0 0
|
| 46 |
+
19.8173 34.5259 58.5638 H 0 0 0 0 0
|
| 47 |
+
19.0710 35.9501 59.4349 H 0 0 0 0 0
|
| 48 |
+
17.2980 34.6824 60.1292 H 0 0 0 0 0
|
| 49 |
+
18.0886 33.1468 59.4900 H 0 0 0 0 0
|
| 50 |
+
16.1658 34.0253 58.2393 H 0 0 0 0 0
|
| 51 |
+
17.7377 33.8133 57.3219 H 0 0 0 0 0
|
| 52 |
+
18.0987 36.1018 57.3370 H 0 0 0 0 0
|
| 53 |
+
16.6427 36.3674 58.3878 H 0 0 0 0 0
|
| 54 |
+
15.2737 35.3944 56.5082 H 0 0 0 0 0
|
| 55 |
+
16.7282 35.4646 55.4960 H 0 0 0 0 0
|
| 56 |
+
15.0835 37.7033 56.6433 H 0 0 0 0 0
|
| 57 |
+
15.8156 37.5427 55.0241 H 0 0 0 0 0
|
| 58 |
+
17.3015 38.0351 57.6114 H 0 0 0 0 0
|
| 59 |
+
18.0322 37.8748 55.9954 H 0 0 0 0 0
|
| 60 |
+
16.9560 39.2475 56.3537 H 0 0 0 0 0
|
| 61 |
+
1 5 1 0 0 0
|
| 62 |
+
1 2 1 0 0 0
|
| 63 |
+
2 4 2 0 0 0
|
| 64 |
+
2 3 1 0 0 0
|
| 65 |
+
5 6 1 0 0 0
|
| 66 |
+
6 7 1 0 0 0
|
| 67 |
+
7 8 1 0 0 0
|
| 68 |
+
8 9 1 0 0 0
|
| 69 |
+
9 10 1 0 0 0
|
| 70 |
+
10 11 1 0 0 0
|
| 71 |
+
11 12 1 0 0 0
|
| 72 |
+
12 13 1 0 0 0
|
| 73 |
+
13 14 1 0 0 0
|
| 74 |
+
14 15 1 0 0 0
|
| 75 |
+
15 16 1 0 0 0
|
| 76 |
+
16 17 1 0 0 0
|
| 77 |
+
17 18 1 0 0 0
|
| 78 |
+
18 19 1 0 0 0
|
| 79 |
+
19 20 1 0 0 0
|
| 80 |
+
1 21 1 0 0 0
|
| 81 |
+
1 22 1 0 0 0
|
| 82 |
+
3 23 1 0 0 0
|
| 83 |
+
5 24 1 0 0 0
|
| 84 |
+
5 25 1 0 0 0
|
| 85 |
+
6 26 1 0 0 0
|
| 86 |
+
6 27 1 0 0 0
|
| 87 |
+
7 28 1 0 0 0
|
| 88 |
+
7 29 1 0 0 0
|
| 89 |
+
8 30 1 0 0 0
|
| 90 |
+
8 31 1 0 0 0
|
| 91 |
+
9 32 1 0 0 0
|
| 92 |
+
9 33 1 0 0 0
|
| 93 |
+
10 34 1 0 0 0
|
| 94 |
+
10 35 1 0 0 0
|
| 95 |
+
11 36 1 0 0 0
|
| 96 |
+
11 37 1 0 0 0
|
| 97 |
+
12 38 1 0 0 0
|
| 98 |
+
12 39 1 0 0 0
|
| 99 |
+
13 40 1 0 0 0
|
| 100 |
+
13 41 1 0 0 0
|
| 101 |
+
14 42 1 0 0 0
|
| 102 |
+
14 43 1 0 0 0
|
| 103 |
+
15 44 1 0 0 0
|
| 104 |
+
15 45 1 0 0 0
|
| 105 |
+
16 46 1 0 0 0
|
| 106 |
+
16 47 1 0 0 0
|
| 107 |
+
17 48 1 0 0 0
|
| 108 |
+
17 49 1 0 0 0
|
| 109 |
+
18 50 1 0 0 0
|
| 110 |
+
18 51 1 0 0 0
|
| 111 |
+
19 52 1 0 0 0
|
| 112 |
+
19 53 1 0 0 0
|
| 113 |
+
20 54 1 0 0 0
|
| 114 |
+
20 55 1 0 0 0
|
| 115 |
+
20 56 1 0 0 0
|
| 116 |
+
M END
|
| 117 |
+
$$$$
|
1hmr/1hmr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1032 @@
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|
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|
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|
| 1 |
+
ATOM 1 C VAL A 1 19.925 39.364 35.430 1.00 88.43 C
|
| 2 |
+
ATOM 2 CA VAL A 1 21.450 39.387 35.465 1.00 87.60 C
|
| 3 |
+
ATOM 3 CB VAL A 1 21.957 40.828 35.695 1.00 81.63 C
|
| 4 |
+
ATOM 4 CG1 VAL A 1 21.178 41.500 36.824 1.00 64.06 C
|
| 5 |
+
ATOM 5 CG2 VAL A 1 23.454 40.824 36.005 1.00 63.95 C
|
| 6 |
+
ATOM 6 N VAL A 1 21.982 38.823 34.228 1.00 84.78 N
|
| 7 |
+
ATOM 7 O VAL A 1 19.276 39.134 36.454 1.00 86.49 O
|
| 8 |
+
ATOM 8 C ASP A 2 17.150 38.487 34.475 1.00 92.77 C
|
| 9 |
+
ATOM 9 CA ASP A 2 17.844 39.791 34.085 1.00 92.43 C
|
| 10 |
+
ATOM 10 CB ASP A 2 17.444 40.195 32.665 1.00 89.91 C
|
| 11 |
+
ATOM 11 CG ASP A 2 17.789 41.638 32.341 1.00 81.65 C
|
| 12 |
+
ATOM 12 N ASP A 2 19.294 39.666 34.193 1.00 91.95 N
|
| 13 |
+
ATOM 13 O ASP A 2 16.039 38.505 35.009 1.00 91.94 O
|
| 14 |
+
ATOM 14 OD1 ASP A 2 18.132 42.406 33.265 1.00 75.07 O
|
| 15 |
+
ATOM 15 OD2 ASP A 2 17.715 42.011 31.150 1.00 78.67 O
|
| 16 |
+
ATOM 16 C ALA A 3 16.980 35.955 36.138 1.00 93.44 C
|
| 17 |
+
ATOM 17 CA ALA A 3 17.212 36.101 34.637 1.00 92.89 C
|
| 18 |
+
ATOM 18 CB ALA A 3 18.123 34.986 34.131 1.00 91.35 C
|
| 19 |
+
ATOM 19 N ALA A 3 17.782 37.408 34.319 1.00 92.72 N
|
| 20 |
+
ATOM 20 O ALA A 3 16.121 35.180 36.567 1.00 92.82 O
|
| 21 |
+
ATOM 21 C PHE A 4 16.457 37.386 38.969 1.00 94.99 C
|
| 22 |
+
ATOM 22 CA PHE A 4 17.620 36.557 38.438 1.00 95.24 C
|
| 23 |
+
ATOM 23 CB PHE A 4 18.926 36.998 39.105 1.00 95.01 C
|
| 24 |
+
ATOM 24 CD1 PHE A 4 20.309 34.980 39.695 1.00 93.40 C
|
| 25 |
+
ATOM 25 CD2 PHE A 4 20.936 36.271 37.781 1.00 93.20 C
|
| 26 |
+
ATOM 26 CE1 PHE A 4 21.376 34.115 39.466 1.00 92.63 C
|
| 27 |
+
ATOM 27 CE2 PHE A 4 22.005 35.411 37.547 1.00 92.55 C
|
| 28 |
+
ATOM 28 CG PHE A 4 20.080 36.064 38.856 1.00 94.66 C
|
| 29 |
+
ATOM 29 CZ PHE A 4 22.224 34.333 38.391 1.00 92.06 C
|
| 30 |
+
ATOM 30 N PHE A 4 17.719 36.671 36.989 1.00 94.99 N
|
| 31 |
+
ATOM 31 O PHE A 4 16.015 37.192 40.103 1.00 94.35 O
|
| 32 |
+
ATOM 32 C LEU A 5 13.652 38.548 38.971 1.00 95.14 C
|
| 33 |
+
ATOM 33 CA LEU A 5 14.940 39.293 38.640 1.00 95.34 C
|
| 34 |
+
ATOM 34 CB LEU A 5 14.663 40.377 37.595 1.00 94.81 C
|
| 35 |
+
ATOM 35 CD1 LEU A 5 15.429 42.267 36.136 1.00 89.18 C
|
| 36 |
+
ATOM 36 CD2 LEU A 5 16.538 41.863 38.352 1.00 88.76 C
|
| 37 |
+
ATOM 37 CG LEU A 5 15.863 41.212 37.149 1.00 93.01 C
|
| 38 |
+
ATOM 38 N LEU A 5 15.966 38.372 38.162 1.00 95.32 N
|
| 39 |
+
ATOM 39 O LEU A 5 13.296 37.582 38.290 1.00 94.59 O
|
| 40 |
+
ATOM 40 C GLY A 6 11.696 38.104 41.902 1.00 94.68 C
|
| 41 |
+
ATOM 41 CA GLY A 6 11.775 38.413 40.420 1.00 94.52 C
|
| 42 |
+
ATOM 42 N GLY A 6 13.036 39.023 40.029 1.00 94.49 N
|
| 43 |
+
ATOM 43 O GLY A 6 12.560 38.521 42.676 1.00 94.29 O
|
| 44 |
+
ATOM 44 C THR A 7 10.570 35.534 43.730 1.00 95.03 C
|
| 45 |
+
ATOM 45 CA THR A 7 10.349 37.039 43.603 1.00 95.06 C
|
| 46 |
+
ATOM 46 CB THR A 7 8.913 37.388 44.033 1.00 94.25 C
|
| 47 |
+
ATOM 47 CG2 THR A 7 8.644 36.946 45.468 1.00 87.32 C
|
| 48 |
+
ATOM 48 N THR A 7 10.619 37.488 42.241 1.00 94.99 N
|
| 49 |
+
ATOM 49 O THR A 7 10.024 34.753 42.948 1.00 94.58 O
|
| 50 |
+
ATOM 50 OG1 THR A 7 8.722 38.805 43.936 1.00 84.57 O
|
| 51 |
+
ATOM 51 C TRP A 8 11.480 33.348 46.268 1.00 94.75 C
|
| 52 |
+
ATOM 52 CA TRP A 8 11.815 33.836 44.862 1.00 95.28 C
|
| 53 |
+
ATOM 53 CB TRP A 8 13.317 33.691 44.603 1.00 95.09 C
|
| 54 |
+
ATOM 54 CD1 TRP A 8 14.086 35.308 42.764 1.00 93.23 C
|
| 55 |
+
ATOM 55 CD2 TRP A 8 13.836 33.188 42.087 1.00 93.21 C
|
| 56 |
+
ATOM 56 CE2 TRP A 8 14.258 33.969 40.987 1.00 93.46 C
|
| 57 |
+
ATOM 57 CE3 TRP A 8 13.614 31.817 41.901 1.00 93.94 C
|
| 58 |
+
ATOM 58 CG TRP A 8 13.734 34.065 43.212 1.00 94.69 C
|
| 59 |
+
ATOM 59 CH2 TRP A 8 14.237 32.077 39.563 1.00 91.92 C
|
| 60 |
+
ATOM 60 CZ2 TRP A 8 14.462 33.421 39.718 1.00 92.56 C
|
| 61 |
+
ATOM 61 CZ3 TRP A 8 13.817 31.275 40.637 1.00 92.58 C
|
| 62 |
+
ATOM 62 N TRP A 8 11.393 35.220 44.676 1.00 95.04 N
|
| 63 |
+
ATOM 63 NE1 TRP A 8 14.403 35.256 41.427 1.00 93.56 N
|
| 64 |
+
ATOM 64 O TRP A 8 11.785 34.022 47.255 1.00 93.83 O
|
| 65 |
+
ATOM 65 C LYS A 9 11.355 30.354 47.968 1.00 94.89 C
|
| 66 |
+
ATOM 66 CA LYS A 9 10.489 31.563 47.624 1.00 94.73 C
|
| 67 |
+
ATOM 67 CB LYS A 9 9.014 31.157 47.586 1.00 93.04 C
|
| 68 |
+
ATOM 68 CD LYS A 9 6.969 30.404 48.845 1.00 70.47 C
|
| 69 |
+
ATOM 69 CE LYS A 9 6.417 29.931 50.183 1.00 61.99 C
|
| 70 |
+
ATOM 70 CG LYS A 9 8.450 30.746 48.937 1.00 76.38 C
|
| 71 |
+
ATOM 71 N LYS A 9 10.891 32.154 46.351 1.00 94.82 N
|
| 72 |
+
ATOM 72 NZ LYS A 9 4.960 29.615 50.102 1.00 54.78 N
|
| 73 |
+
ATOM 73 O LYS A 9 11.543 29.463 47.138 1.00 94.39 O
|
| 74 |
+
ATOM 74 C LEU A 10 11.846 27.979 49.710 1.00 93.96 C
|
| 75 |
+
ATOM 75 CA LEU A 10 12.660 29.267 49.636 1.00 94.19 C
|
| 76 |
+
ATOM 76 CB LEU A 10 13.269 29.579 51.005 1.00 93.63 C
|
| 77 |
+
ATOM 77 CD1 LEU A 10 15.475 28.412 50.762 1.00 89.63 C
|
| 78 |
+
ATOM 78 CD2 LEU A 10 14.526 28.836 53.047 1.00 89.41 C
|
| 79 |
+
ATOM 79 CG LEU A 10 14.199 28.517 51.592 1.00 92.38 C
|
| 80 |
+
ATOM 80 N LEU A 10 11.833 30.378 49.178 1.00 94.02 N
|
| 81 |
+
ATOM 81 O LEU A 10 10.759 27.959 50.293 1.00 93.28 O
|
| 82 |
+
ATOM 82 C VAL A 11 12.542 24.485 49.792 1.00 93.96 C
|
| 83 |
+
ATOM 83 CA VAL A 11 11.669 25.579 49.181 1.00 94.07 C
|
| 84 |
+
ATOM 84 CB VAL A 11 11.216 25.169 47.762 1.00 93.44 C
|
| 85 |
+
ATOM 85 CG1 VAL A 11 10.154 26.132 47.235 1.00 89.68 C
|
| 86 |
+
ATOM 86 CG2 VAL A 11 12.412 25.117 46.815 1.00 89.20 C
|
| 87 |
+
ATOM 87 N VAL A 11 12.398 26.842 49.167 1.00 94.19 N
|
| 88 |
+
ATOM 88 O VAL A 11 12.049 23.408 50.136 1.00 93.20 O
|
| 89 |
+
ATOM 89 C ASP A 12 15.960 24.438 51.002 1.00 94.06 C
|
| 90 |
+
ATOM 90 CA ASP A 12 14.695 23.776 50.462 1.00 93.79 C
|
| 91 |
+
ATOM 91 CB ASP A 12 15.060 22.708 49.428 1.00 93.03 C
|
| 92 |
+
ATOM 92 CG ASP A 12 15.779 21.516 50.036 1.00 87.85 C
|
| 93 |
+
ATOM 93 N ASP A 12 13.793 24.765 49.879 1.00 93.70 N
|
| 94 |
+
ATOM 94 O ASP A 12 16.387 25.478 50.497 1.00 93.73 O
|
| 95 |
+
ATOM 95 OD1 ASP A 12 15.315 20.985 51.068 1.00 82.28 O
|
| 96 |
+
ATOM 96 OD2 ASP A 12 16.820 21.107 49.478 1.00 83.71 O
|
| 97 |
+
ATOM 97 C SER A 13 18.483 23.144 53.179 1.00 94.03 C
|
| 98 |
+
ATOM 98 CA SER A 13 17.673 24.313 52.629 1.00 94.39 C
|
| 99 |
+
ATOM 99 CB SER A 13 17.344 25.291 53.758 1.00 93.27 C
|
| 100 |
+
ATOM 100 N SER A 13 16.452 23.853 51.978 1.00 94.40 N
|
| 101 |
+
ATOM 101 O SER A 13 17.946 22.290 53.890 1.00 92.96 O
|
| 102 |
+
ATOM 102 OG SER A 13 18.524 25.881 54.274 1.00 81.00 O
|
| 103 |
+
ATOM 103 C LYS A 14 21.850 22.623 54.052 1.00 95.51 C
|
| 104 |
+
ATOM 104 CA LYS A 14 20.651 22.034 53.313 1.00 95.40 C
|
| 105 |
+
ATOM 105 CB LYS A 14 21.129 21.171 52.143 1.00 94.43 C
|
| 106 |
+
ATOM 106 CD LYS A 14 20.551 19.573 50.285 1.00 78.13 C
|
| 107 |
+
ATOM 107 CE LYS A 14 19.429 18.873 49.531 1.00 70.89 C
|
| 108 |
+
ATOM 108 CG LYS A 14 20.011 20.433 51.421 1.00 84.61 C
|
| 109 |
+
ATOM 109 N LYS A 14 19.755 23.085 52.842 1.00 95.36 N
|
| 110 |
+
ATOM 110 NZ LYS A 14 19.950 18.070 48.385 1.00 62.05 N
|
| 111 |
+
ATOM 111 O LYS A 14 22.526 23.514 53.536 1.00 95.14 O
|
| 112 |
+
ATOM 112 C ASN A 15 23.328 23.850 56.484 1.00 95.27 C
|
| 113 |
+
ATOM 113 CA ASN A 15 23.325 22.390 56.039 1.00 95.17 C
|
| 114 |
+
ATOM 114 CB ASN A 15 24.623 22.057 55.300 1.00 94.15 C
|
| 115 |
+
ATOM 115 CG ASN A 15 24.794 20.571 55.060 1.00 87.62 C
|
| 116 |
+
ATOM 116 N ASN A 15 22.168 22.087 55.204 1.00 95.00 N
|
| 117 |
+
ATOM 117 ND2 ASN A 15 25.525 20.220 54.009 1.00 75.77 N
|
| 118 |
+
ATOM 118 O ASN A 15 24.388 24.424 56.737 1.00 94.63 O
|
| 119 |
+
ATOM 119 OD1 ASN A 15 24.270 19.744 55.811 1.00 75.71 O
|
| 120 |
+
ATOM 120 C PHE A 16 22.486 26.121 58.347 1.00 94.13 C
|
| 121 |
+
ATOM 121 CA PHE A 16 22.040 25.910 56.905 1.00 94.41 C
|
| 122 |
+
ATOM 122 CB PHE A 16 20.607 26.417 56.720 1.00 93.90 C
|
| 123 |
+
ATOM 123 CD1 PHE A 16 21.306 28.795 56.287 1.00 90.38 C
|
| 124 |
+
ATOM 124 CD2 PHE A 16 19.464 28.399 57.760 1.00 90.14 C
|
| 125 |
+
ATOM 125 CE1 PHE A 16 21.168 30.168 56.476 1.00 90.17 C
|
| 126 |
+
ATOM 126 CE2 PHE A 16 19.320 29.770 57.954 1.00 90.46 C
|
| 127 |
+
ATOM 127 CG PHE A 16 20.456 27.900 56.926 1.00 92.85 C
|
| 128 |
+
ATOM 128 CZ PHE A 16 20.174 30.653 57.312 1.00 89.37 C
|
| 129 |
+
ATOM 129 N PHE A 16 22.139 24.503 56.534 1.00 94.18 N
|
| 130 |
+
ATOM 130 O PHE A 16 23.155 27.110 58.658 1.00 93.43 O
|
| 131 |
+
ATOM 131 C ASP A 17 24.060 25.261 60.782 1.00 94.04 C
|
| 132 |
+
ATOM 132 CA ASP A 17 22.540 25.247 60.639 1.00 93.97 C
|
| 133 |
+
ATOM 133 CB ASP A 17 21.945 24.104 61.463 1.00 93.05 C
|
| 134 |
+
ATOM 134 CG ASP A 17 22.229 24.233 62.949 1.00 89.31 C
|
| 135 |
+
ATOM 135 N ASP A 17 22.146 25.128 59.239 1.00 93.86 N
|
| 136 |
+
ATOM 136 O ASP A 17 24.615 26.103 61.491 1.00 93.54 O
|
| 137 |
+
ATOM 137 OD1 ASP A 17 21.516 24.988 63.644 1.00 85.55 O
|
| 138 |
+
ATOM 138 OD2 ASP A 17 23.178 23.576 63.429 1.00 86.09 O
|
| 139 |
+
ATOM 139 C ASP A 18 26.862 25.608 59.646 1.00 94.89 C
|
| 140 |
+
ATOM 140 CA ASP A 18 26.230 24.315 60.159 1.00 94.61 C
|
| 141 |
+
ATOM 141 CB ASP A 18 26.754 23.122 59.359 1.00 93.66 C
|
| 142 |
+
ATOM 142 CG ASP A 18 26.484 21.790 60.037 1.00 87.59 C
|
| 143 |
+
ATOM 143 N ASP A 18 24.774 24.380 60.090 1.00 94.47 N
|
| 144 |
+
ATOM 144 O ASP A 18 27.844 26.092 60.211 1.00 94.60 O
|
| 145 |
+
ATOM 145 OD1 ASP A 18 26.263 21.765 61.267 1.00 80.84 O
|
| 146 |
+
ATOM 146 OD2 ASP A 18 26.495 20.754 59.335 1.00 83.97 O
|
| 147 |
+
ATOM 147 C TYR A 19 26.627 28.476 59.141 1.00 94.96 C
|
| 148 |
+
ATOM 148 CA TYR A 19 26.769 27.366 58.106 1.00 95.11 C
|
| 149 |
+
ATOM 149 CB TYR A 19 26.013 27.743 56.829 1.00 94.87 C
|
| 150 |
+
ATOM 150 CD1 TYR A 19 27.536 29.385 55.661 1.00 93.10 C
|
| 151 |
+
ATOM 151 CD2 TYR A 19 25.442 30.177 56.494 1.00 92.86 C
|
| 152 |
+
ATOM 152 CE1 TYR A 19 27.838 30.660 55.190 1.00 92.29 C
|
| 153 |
+
ATOM 153 CE2 TYR A 19 25.734 31.455 56.028 1.00 92.58 C
|
| 154 |
+
ATOM 154 CG TYR A 19 26.336 29.126 56.318 1.00 94.30 C
|
| 155 |
+
ATOM 155 CZ TYR A 19 26.932 31.686 55.378 1.00 91.65 C
|
| 156 |
+
ATOM 156 N TYR A 19 26.283 26.096 58.633 1.00 94.90 N
|
| 157 |
+
ATOM 157 O TYR A 19 27.582 29.206 59.414 1.00 94.49 O
|
| 158 |
+
ATOM 158 OH TYR A 19 27.226 32.949 54.914 1.00 89.08 O
|
| 159 |
+
ATOM 159 C MET A 20 26.190 29.430 61.968 1.00 93.64 C
|
| 160 |
+
ATOM 160 CA MET A 20 25.291 29.644 60.754 1.00 94.11 C
|
| 161 |
+
ATOM 161 CB MET A 20 23.827 29.716 61.193 1.00 93.54 C
|
| 162 |
+
ATOM 162 CE MET A 20 20.610 28.826 60.664 1.00 88.51 C
|
| 163 |
+
ATOM 163 CG MET A 20 22.907 30.342 60.158 1.00 92.12 C
|
| 164 |
+
ATOM 164 N MET A 20 25.481 28.581 59.772 1.00 93.91 N
|
| 165 |
+
ATOM 165 O MET A 20 26.684 30.393 62.557 1.00 92.74 O
|
| 166 |
+
ATOM 166 SD MET A 20 21.190 30.542 60.773 1.00 92.87 S
|
| 167 |
+
ATOM 167 C LYS A 21 28.664 28.352 63.049 1.00 94.05 C
|
| 168 |
+
ATOM 168 CA LYS A 21 27.241 27.906 63.375 1.00 94.26 C
|
| 169 |
+
ATOM 169 CB LYS A 21 27.221 26.407 63.681 1.00 93.53 C
|
| 170 |
+
ATOM 170 CD LYS A 21 27.964 24.515 65.167 1.00 84.77 C
|
| 171 |
+
ATOM 171 CE LYS A 21 28.813 24.114 66.364 1.00 79.29 C
|
| 172 |
+
ATOM 172 CG LYS A 21 28.049 26.012 64.895 1.00 89.13 C
|
| 173 |
+
ATOM 173 N LYS A 21 26.327 28.218 62.280 1.00 94.34 N
|
| 174 |
+
ATOM 174 NZ LYS A 21 28.723 22.649 66.643 1.00 70.77 N
|
| 175 |
+
ATOM 175 O LYS A 21 29.354 28.914 63.902 1.00 93.33 O
|
| 176 |
+
ATOM 176 C SER A 22 30.634 30.012 61.521 1.00 94.32 C
|
| 177 |
+
ATOM 177 CA SER A 22 30.455 28.499 61.466 1.00 94.76 C
|
| 178 |
+
ATOM 178 CB SER A 22 30.742 27.994 60.052 1.00 94.20 C
|
| 179 |
+
ATOM 179 N SER A 22 29.113 28.109 61.887 1.00 94.92 N
|
| 180 |
+
ATOM 180 O SER A 22 31.746 30.505 61.717 1.00 93.30 O
|
| 181 |
+
ATOM 181 OG SER A 22 30.125 28.828 59.085 1.00 88.14 O
|
| 182 |
+
ATOM 182 C LEU A 23 29.643 32.694 62.886 1.00 92.70 C
|
| 183 |
+
ATOM 183 CA LEU A 23 29.623 32.219 61.437 1.00 93.73 C
|
| 184 |
+
ATOM 184 CB LEU A 23 28.421 32.824 60.706 1.00 93.27 C
|
| 185 |
+
ATOM 185 CD1 LEU A 23 27.052 33.104 58.625 1.00 88.32 C
|
| 186 |
+
ATOM 186 CD2 LEU A 23 29.538 33.437 58.544 1.00 87.81 C
|
| 187 |
+
ATOM 187 CG LEU A 23 28.397 32.656 59.186 1.00 91.72 C
|
| 188 |
+
ATOM 188 N LEU A 23 29.585 30.762 61.367 1.00 93.95 N
|
| 189 |
+
ATOM 189 O LEU A 23 29.813 33.886 63.151 1.00 90.95 O
|
| 190 |
+
ATOM 190 C GLY A 24 27.915 32.477 65.710 1.00 92.46 C
|
| 191 |
+
ATOM 191 CA GLY A 24 29.296 32.092 65.212 1.00 92.54 C
|
| 192 |
+
ATOM 192 N GLY A 24 29.323 31.759 63.797 1.00 92.63 N
|
| 193 |
+
ATOM 193 O GLY A 24 27.782 33.114 66.756 1.00 91.43 O
|
| 194 |
+
ATOM 194 C VAL A 25 25.076 31.572 66.458 1.00 91.98 C
|
| 195 |
+
ATOM 195 CA VAL A 25 25.502 32.498 65.321 1.00 92.17 C
|
| 196 |
+
ATOM 196 CB VAL A 25 24.512 32.380 64.139 1.00 91.43 C
|
| 197 |
+
ATOM 197 CG1 VAL A 25 23.106 32.795 64.569 1.00 87.91 C
|
| 198 |
+
ATOM 198 CG2 VAL A 25 24.987 33.227 62.961 1.00 87.46 C
|
| 199 |
+
ATOM 199 N VAL A 25 26.866 32.182 64.911 1.00 92.11 N
|
| 200 |
+
ATOM 200 O VAL A 25 25.309 30.362 66.403 1.00 90.93 O
|
| 201 |
+
ATOM 201 C GLY A 26 22.953 30.397 68.333 1.00 92.15 C
|
| 202 |
+
ATOM 202 CA GLY A 26 24.049 31.396 68.652 1.00 91.96 C
|
| 203 |
+
ATOM 203 N GLY A 26 24.480 32.162 67.494 1.00 91.74 N
|
| 204 |
+
ATOM 204 O GLY A 26 22.232 30.553 67.345 1.00 91.40 O
|
| 205 |
+
ATOM 205 C PHE A 27 20.567 28.732 68.812 1.00 92.03 C
|
| 206 |
+
ATOM 206 CA PHE A 27 22.020 28.291 68.939 1.00 92.40 C
|
| 207 |
+
ATOM 207 CB PHE A 27 22.164 27.282 70.082 1.00 91.04 C
|
| 208 |
+
ATOM 208 CD1 PHE A 27 21.541 25.099 68.998 1.00 79.29 C
|
| 209 |
+
ATOM 209 CD2 PHE A 27 20.162 25.927 70.767 1.00 80.01 C
|
| 210 |
+
ATOM 210 CE1 PHE A 27 20.716 23.984 68.870 1.00 79.38 C
|
| 211 |
+
ATOM 211 CE2 PHE A 27 19.333 24.815 70.646 1.00 80.72 C
|
| 212 |
+
ATOM 212 CG PHE A 27 21.272 26.079 69.947 1.00 85.54 C
|
| 213 |
+
ATOM 213 CZ PHE A 27 19.612 23.845 69.695 1.00 77.14 C
|
| 214 |
+
ATOM 214 N PHE A 27 22.893 29.439 69.154 1.00 92.11 N
|
| 215 |
+
ATOM 215 O PHE A 27 19.854 28.286 67.911 1.00 90.94 O
|
| 216 |
+
ATOM 216 C ALA A 28 18.302 30.661 68.385 1.00 91.57 C
|
| 217 |
+
ATOM 217 CA ALA A 28 18.641 29.955 69.695 1.00 91.52 C
|
| 218 |
+
ATOM 218 CB ALA A 28 18.346 30.871 70.881 1.00 89.69 C
|
| 219 |
+
ATOM 219 N ALA A 28 20.038 29.529 69.716 1.00 91.50 N
|
| 220 |
+
ATOM 220 O ALA A 28 17.251 30.410 67.791 1.00 90.52 O
|
| 221 |
+
ATOM 221 C THR A 29 18.992 31.313 65.545 1.00 91.62 C
|
| 222 |
+
ATOM 222 CA THR A 29 18.967 32.263 66.739 1.00 91.03 C
|
| 223 |
+
ATOM 223 CB THR A 29 20.036 33.356 66.550 1.00 89.68 C
|
| 224 |
+
ATOM 224 CG2 THR A 29 19.815 34.123 65.251 1.00 82.98 C
|
| 225 |
+
ATOM 225 N THR A 29 19.171 31.533 67.985 1.00 90.86 N
|
| 226 |
+
ATOM 226 O THR A 29 18.194 31.453 64.617 1.00 91.08 O
|
| 227 |
+
ATOM 227 OG1 THR A 29 19.971 34.273 67.650 1.00 83.14 O
|
| 228 |
+
ATOM 228 C ARG A 30 18.656 28.596 64.328 1.00 91.71 C
|
| 229 |
+
ATOM 229 CA ARG A 30 19.946 29.401 64.435 1.00 92.31 C
|
| 230 |
+
ATOM 230 CB ARG A 30 21.138 28.460 64.620 1.00 91.45 C
|
| 231 |
+
ATOM 231 CD ARG A 30 23.634 28.182 64.432 1.00 88.28 C
|
| 232 |
+
ATOM 232 CG ARG A 30 22.485 29.164 64.616 1.00 89.53 C
|
| 233 |
+
ATOM 233 CZ ARG A 30 24.161 27.051 66.567 1.00 84.93 C
|
| 234 |
+
ATOM 234 N ARG A 30 19.874 30.361 65.532 1.00 92.18 N
|
| 235 |
+
ATOM 235 NE ARG A 30 23.555 27.077 65.383 1.00 86.52 N
|
| 236 |
+
ATOM 236 NH1 ARG A 30 24.902 28.076 66.972 1.00 80.52 N
|
| 237 |
+
ATOM 237 NH2 ARG A 30 24.021 25.995 67.354 1.00 80.16 N
|
| 238 |
+
ATOM 238 O ARG A 30 18.221 28.254 63.225 1.00 90.55 O
|
| 239 |
+
ATOM 239 C GLN A 31 15.675 28.335 64.832 1.00 91.53 C
|
| 240 |
+
ATOM 240 CA GLN A 31 16.804 27.546 65.489 1.00 91.81 C
|
| 241 |
+
ATOM 241 CB GLN A 31 16.410 27.151 66.913 1.00 89.27 C
|
| 242 |
+
ATOM 242 CD GLN A 31 17.257 24.767 66.840 1.00 70.09 C
|
| 243 |
+
ATOM 243 CG GLN A 31 17.328 26.111 67.539 1.00 74.99 C
|
| 244 |
+
ATOM 244 N GLN A 31 18.047 28.311 65.494 1.00 92.21 N
|
| 245 |
+
ATOM 245 NE2 GLN A 31 18.416 24.185 66.551 1.00 57.28 N
|
| 246 |
+
ATOM 246 O GLN A 31 14.932 27.797 64.008 1.00 90.02 O
|
| 247 |
+
ATOM 247 OE1 GLN A 31 16.168 24.254 66.561 1.00 65.16 O
|
| 248 |
+
ATOM 248 C VAL A 32 14.826 30.606 63.127 1.00 90.26 C
|
| 249 |
+
ATOM 249 CA VAL A 32 14.583 30.405 64.621 1.00 90.01 C
|
| 250 |
+
ATOM 250 CB VAL A 32 14.519 31.772 65.339 1.00 88.28 C
|
| 251 |
+
ATOM 251 CG1 VAL A 32 13.518 32.697 64.648 1.00 77.74 C
|
| 252 |
+
ATOM 252 CG2 VAL A 32 14.152 31.586 66.809 1.00 77.08 C
|
| 253 |
+
ATOM 253 N VAL A 32 15.630 29.555 65.181 1.00 90.30 N
|
| 254 |
+
ATOM 254 O VAL A 32 13.898 30.493 62.321 1.00 89.27 O
|
| 255 |
+
ATOM 255 C ALA A 33 16.112 29.913 60.515 1.00 90.13 C
|
| 256 |
+
ATOM 256 CA ALA A 33 16.380 31.141 61.379 1.00 90.30 C
|
| 257 |
+
ATOM 257 CB ALA A 33 17.846 31.558 61.268 1.00 89.24 C
|
| 258 |
+
ATOM 258 N ALA A 33 16.028 30.888 62.774 1.00 90.29 N
|
| 259 |
+
ATOM 259 O ALA A 33 15.659 30.036 59.375 1.00 88.99 O
|
| 260 |
+
ATOM 260 C SER A 34 14.770 27.203 59.985 1.00 88.71 C
|
| 261 |
+
ATOM 261 CA SER A 34 16.236 27.513 60.272 1.00 89.59 C
|
| 262 |
+
ATOM 262 CB SER A 34 16.871 26.349 61.034 1.00 87.89 C
|
| 263 |
+
ATOM 263 N SER A 34 16.377 28.756 61.022 1.00 90.03 N
|
| 264 |
+
ATOM 264 O SER A 34 14.456 26.470 59.046 1.00 86.51 O
|
| 265 |
+
ATOM 265 OG SER A 34 18.275 26.521 61.134 1.00 78.21 O
|
| 266 |
+
ATOM 266 C MET A 35 11.775 28.514 59.739 1.00 89.05 C
|
| 267 |
+
ATOM 267 CA MET A 35 12.440 27.509 60.674 1.00 89.73 C
|
| 268 |
+
ATOM 268 CB MET A 35 11.746 27.526 62.038 1.00 87.29 C
|
| 269 |
+
ATOM 269 CE MET A 35 11.769 27.747 65.324 1.00 65.42 C
|
| 270 |
+
ATOM 270 CG MET A 35 12.112 26.347 62.925 1.00 77.61 C
|
| 271 |
+
ATOM 271 N MET A 35 13.864 27.796 60.818 1.00 90.05 N
|
| 272 |
+
ATOM 272 O MET A 35 10.585 28.398 59.441 1.00 86.65 O
|
| 273 |
+
ATOM 273 SD MET A 35 11.114 26.291 64.464 1.00 71.27 S
|
| 274 |
+
ATOM 274 C THR A 36 12.039 30.135 57.025 1.00 88.78 C
|
| 275 |
+
ATOM 275 CA THR A 36 11.921 30.493 58.503 1.00 88.71 C
|
| 276 |
+
ATOM 276 CB THR A 36 12.591 31.857 58.759 1.00 86.32 C
|
| 277 |
+
ATOM 277 CG2 THR A 36 12.573 32.208 60.243 1.00 73.14 C
|
| 278 |
+
ATOM 278 N THR A 36 12.511 29.450 59.336 1.00 89.37 N
|
| 279 |
+
ATOM 279 O THR A 36 12.921 29.368 56.635 1.00 86.99 O
|
| 280 |
+
ATOM 280 OG1 THR A 36 13.950 31.808 58.307 1.00 70.48 O
|
| 281 |
+
ATOM 281 C LYS A 37 11.140 31.805 54.107 1.00 90.62 C
|
| 282 |
+
ATOM 282 CA LYS A 37 11.176 30.432 54.773 1.00 90.25 C
|
| 283 |
+
ATOM 283 CB LYS A 37 9.993 29.588 54.300 1.00 87.77 C
|
| 284 |
+
ATOM 284 CD LYS A 37 8.886 27.330 54.182 1.00 76.60 C
|
| 285 |
+
ATOM 285 CE LYS A 37 8.946 25.873 54.622 1.00 68.99 C
|
| 286 |
+
ATOM 286 CG LYS A 37 10.055 28.133 54.738 1.00 79.85 C
|
| 287 |
+
ATOM 287 N LYS A 37 11.171 30.553 56.228 1.00 90.22 N
|
| 288 |
+
ATOM 288 NZ LYS A 37 7.813 25.078 54.063 1.00 61.13 N
|
| 289 |
+
ATOM 289 O LYS A 37 10.065 32.316 53.786 1.00 89.27 O
|
| 290 |
+
ATOM 290 C PRO A 38 11.819 33.839 51.986 1.00 91.76 C
|
| 291 |
+
ATOM 291 CA PRO A 38 12.272 33.740 53.441 1.00 91.60 C
|
| 292 |
+
ATOM 292 CB PRO A 38 13.742 34.143 53.585 1.00 90.44 C
|
| 293 |
+
ATOM 293 CD PRO A 38 13.680 31.764 54.089 1.00 86.71 C
|
| 294 |
+
ATOM 294 CG PRO A 38 14.501 32.861 53.473 1.00 87.45 C
|
| 295 |
+
ATOM 295 N PRO A 38 12.246 32.367 53.949 1.00 91.44 N
|
| 296 |
+
ATOM 296 O PRO A 38 11.901 32.859 51.242 1.00 91.05 O
|
| 297 |
+
ATOM 297 C THR A 39 12.166 36.402 49.883 1.00 93.79 C
|
| 298 |
+
ATOM 298 CA THR A 39 11.078 35.414 50.294 1.00 93.69 C
|
| 299 |
+
ATOM 299 CB THR A 39 9.694 36.066 50.114 1.00 92.36 C
|
| 300 |
+
ATOM 300 CG2 THR A 39 9.479 36.508 48.670 1.00 79.70 C
|
| 301 |
+
ATOM 301 N THR A 39 11.277 34.967 51.668 1.00 93.70 N
|
| 302 |
+
ATOM 302 O THR A 39 12.449 37.358 50.608 1.00 93.18 O
|
| 303 |
+
ATOM 303 OG1 THR A 39 8.678 35.122 50.469 1.00 77.37 O
|
| 304 |
+
ATOM 304 C THR A 40 13.310 37.730 46.975 1.00 93.94 C
|
| 305 |
+
ATOM 305 CA THR A 40 13.799 37.033 48.241 1.00 93.86 C
|
| 306 |
+
ATOM 306 CB THR A 40 15.101 36.268 47.938 1.00 92.18 C
|
| 307 |
+
ATOM 307 CG2 THR A 40 16.121 37.170 47.250 1.00 70.81 C
|
| 308 |
+
ATOM 308 N THR A 40 12.773 36.141 48.770 1.00 93.93 N
|
| 309 |
+
ATOM 309 O THR A 40 12.736 37.092 46.090 1.00 93.21 O
|
| 310 |
+
ATOM 310 OG1 THR A 40 15.660 35.782 49.165 1.00 70.46 O
|
| 311 |
+
ATOM 311 C ILE A 41 14.330 40.457 45.175 1.00 94.86 C
|
| 312 |
+
ATOM 312 CA ILE A 41 13.082 39.810 45.768 1.00 94.83 C
|
| 313 |
+
ATOM 313 CB ILE A 41 12.039 40.891 46.133 1.00 94.09 C
|
| 314 |
+
ATOM 314 CD1 ILE A 41 9.907 41.240 47.512 1.00 83.56 C
|
| 315 |
+
ATOM 315 CG1 ILE A 41 10.813 40.249 46.794 1.00 89.82 C
|
| 316 |
+
ATOM 316 CG2 ILE A 41 11.635 41.692 44.892 1.00 89.80 C
|
| 317 |
+
ATOM 317 N ILE A 41 13.446 39.007 46.931 1.00 94.74 N
|
| 318 |
+
ATOM 318 O ILE A 41 15.094 41.114 45.887 1.00 94.48 O
|
| 319 |
+
ATOM 319 C ILE A 42 15.137 41.814 42.119 1.00 94.76 C
|
| 320 |
+
ATOM 320 CA ILE A 42 15.675 40.849 43.172 1.00 95.03 C
|
| 321 |
+
ATOM 321 CB ILE A 42 16.568 39.776 42.510 1.00 94.49 C
|
| 322 |
+
ATOM 322 CD1 ILE A 42 17.778 37.562 42.964 1.00 88.72 C
|
| 323 |
+
ATOM 323 CG1 ILE A 42 17.047 38.761 43.554 1.00 92.56 C
|
| 324 |
+
ATOM 324 CG2 ILE A 42 17.756 40.427 41.796 1.00 92.38 C
|
| 325 |
+
ATOM 325 N ILE A 42 14.566 40.244 43.900 1.00 94.96 N
|
| 326 |
+
ATOM 326 O ILE A 42 14.391 41.410 41.223 1.00 94.07 O
|
| 327 |
+
ATOM 327 C GLU A 43 16.219 44.893 40.704 1.00 94.82 C
|
| 328 |
+
ATOM 328 CA GLU A 43 15.044 44.145 41.326 1.00 94.87 C
|
| 329 |
+
ATOM 329 CB GLU A 43 14.129 45.123 42.066 1.00 93.94 C
|
| 330 |
+
ATOM 330 CD GLU A 43 12.030 45.438 43.463 1.00 84.01 C
|
| 331 |
+
ATOM 331 CG GLU A 43 12.868 44.483 42.627 1.00 87.68 C
|
| 332 |
+
ATOM 332 N GLU A 43 15.504 43.092 42.226 1.00 94.92 N
|
| 333 |
+
ATOM 333 O GLU A 43 17.330 44.867 41.238 1.00 94.33 O
|
| 334 |
+
ATOM 334 OE1 GLU A 43 12.566 46.472 43.924 1.00 80.68 O
|
| 335 |
+
ATOM 335 OE2 GLU A 43 10.828 45.151 43.658 1.00 79.74 O
|
| 336 |
+
ATOM 336 C LYS A 44 16.301 47.640 38.503 1.00 94.68 C
|
| 337 |
+
ATOM 337 CA LYS A 44 16.867 46.302 38.966 1.00 95.13 C
|
| 338 |
+
ATOM 338 CB LYS A 44 17.400 45.515 37.768 1.00 94.29 C
|
| 339 |
+
ATOM 339 CD LYS A 44 19.035 45.367 35.860 1.00 88.85 C
|
| 340 |
+
ATOM 340 CE LYS A 44 20.117 46.093 35.072 1.00 85.02 C
|
| 341 |
+
ATOM 341 CG LYS A 44 18.549 46.197 37.040 1.00 90.91 C
|
| 342 |
+
ATOM 342 N LYS A 44 15.861 45.524 39.684 1.00 95.20 N
|
| 343 |
+
ATOM 343 NZ LYS A 44 20.265 45.538 33.693 1.00 79.83 N
|
| 344 |
+
ATOM 344 O LYS A 44 15.194 47.699 37.961 1.00 93.74 O
|
| 345 |
+
ATOM 345 C ASN A 45 18.063 50.597 37.676 1.00 94.50 C
|
| 346 |
+
ATOM 346 CA ASN A 45 16.794 49.998 38.274 1.00 94.59 C
|
| 347 |
+
ATOM 347 CB ASN A 45 16.244 50.909 39.374 1.00 93.28 C
|
| 348 |
+
ATOM 348 CG ASN A 45 15.786 52.253 38.844 1.00 83.95 C
|
| 349 |
+
ATOM 349 N ASN A 45 17.028 48.654 38.792 1.00 94.64 N
|
| 350 |
+
ATOM 350 ND2 ASN A 45 15.198 53.065 39.715 1.00 74.81 N
|
| 351 |
+
ATOM 351 O ASN A 45 19.000 50.931 38.404 1.00 93.69 O
|
| 352 |
+
ATOM 352 OD1 ASN A 45 15.960 52.560 37.662 1.00 74.99 O
|
| 353 |
+
ATOM 353 C GLY A 46 20.464 50.155 35.980 1.00 93.90 C
|
| 354 |
+
ATOM 354 CA GLY A 46 19.359 51.153 35.691 1.00 93.90 C
|
| 355 |
+
ATOM 355 N GLY A 46 18.087 50.788 36.294 1.00 94.05 N
|
| 356 |
+
ATOM 356 O GLY A 46 20.360 48.983 35.614 1.00 92.56 O
|
| 357 |
+
ATOM 357 C ASP A 47 22.680 49.292 38.315 1.00 94.00 C
|
| 358 |
+
ATOM 358 CA ASP A 47 22.697 49.704 36.845 1.00 93.84 C
|
| 359 |
+
ATOM 359 CB ASP A 47 24.025 50.384 36.505 1.00 91.74 C
|
| 360 |
+
ATOM 360 CG ASP A 47 24.212 51.710 37.221 1.00 80.55 C
|
| 361 |
+
ATOM 361 N ASP A 47 21.576 50.587 36.534 1.00 93.63 N
|
| 362 |
+
ATOM 362 O ASP A 47 23.601 48.622 38.788 1.00 93.13 O
|
| 363 |
+
ATOM 363 OD1 ASP A 47 23.262 52.191 37.874 1.00 71.76 O
|
| 364 |
+
ATOM 364 OD2 ASP A 47 25.321 52.281 37.128 1.00 78.27 O
|
| 365 |
+
ATOM 365 C ILE A 48 20.627 48.082 40.656 1.00 95.44 C
|
| 366 |
+
ATOM 366 CA ILE A 48 21.499 49.318 40.450 1.00 95.39 C
|
| 367 |
+
ATOM 367 CB ILE A 48 20.923 50.517 41.237 1.00 94.58 C
|
| 368 |
+
ATOM 368 CD1 ILE A 48 21.272 53.010 41.714 1.00 80.22 C
|
| 369 |
+
ATOM 369 CG1 ILE A 48 21.828 51.745 41.077 1.00 87.79 C
|
| 370 |
+
ATOM 370 CG2 ILE A 48 20.744 50.158 42.714 1.00 87.38 C
|
| 371 |
+
ATOM 371 N ILE A 48 21.606 49.615 39.026 1.00 95.33 N
|
| 372 |
+
ATOM 372 O ILE A 48 19.482 48.039 40.199 1.00 95.06 O
|
| 373 |
+
ATOM 373 C LEU A 49 20.035 46.032 43.182 1.00 95.83 C
|
| 374 |
+
ATOM 374 CA LEU A 49 20.427 45.927 41.712 1.00 95.90 C
|
| 375 |
+
ATOM 375 CB LEU A 49 21.257 44.662 41.483 1.00 94.87 C
|
| 376 |
+
ATOM 376 CD1 LEU A 49 22.713 43.349 39.919 1.00 71.89 C
|
| 377 |
+
ATOM 377 CD2 LEU A 49 20.257 43.575 39.453 1.00 70.80 C
|
| 378 |
+
ATOM 378 CG LEU A 49 21.493 44.259 40.026 1.00 85.82 C
|
| 379 |
+
ATOM 379 N LEU A 49 21.168 47.108 41.285 1.00 95.88 N
|
| 380 |
+
ATOM 380 O LEU A 49 20.798 46.556 43.996 1.00 95.37 O
|
| 381 |
+
ATOM 381 C THR A 50 17.980 44.150 45.284 1.00 95.43 C
|
| 382 |
+
ATOM 382 CA THR A 50 18.388 45.573 44.914 1.00 95.53 C
|
| 383 |
+
ATOM 383 CB THR A 50 17.193 46.522 45.121 1.00 94.85 C
|
| 384 |
+
ATOM 384 CG2 THR A 50 16.724 46.507 46.572 1.00 89.75 C
|
| 385 |
+
ATOM 385 N THR A 50 18.877 45.630 43.541 1.00 95.55 N
|
| 386 |
+
ATOM 386 O THR A 50 17.243 43.497 44.543 1.00 94.96 O
|
| 387 |
+
ATOM 387 OG1 THR A 50 17.583 47.855 44.770 1.00 88.07 O
|
| 388 |
+
ATOM 388 C LEU A 51 17.453 42.584 48.222 1.00 94.93 C
|
| 389 |
+
ATOM 389 CA LEU A 51 18.179 42.394 46.894 1.00 95.07 C
|
| 390 |
+
ATOM 390 CB LEU A 51 19.433 41.541 47.104 1.00 93.71 C
|
| 391 |
+
ATOM 391 CD1 LEU A 51 20.419 39.239 46.976 1.00 66.71 C
|
| 392 |
+
ATOM 392 CD2 LEU A 51 18.899 39.848 48.878 1.00 66.27 C
|
| 393 |
+
ATOM 393 CG LEU A 51 19.203 40.058 47.399 1.00 81.27 C
|
| 394 |
+
ATOM 394 N LEU A 51 18.528 43.681 46.303 1.00 95.11 N
|
| 395 |
+
ATOM 395 O LEU A 51 18.021 43.126 49.173 1.00 94.14 O
|
| 396 |
+
ATOM 396 C LYS A 52 15.041 40.836 49.971 1.00 94.09 C
|
| 397 |
+
ATOM 397 CA LYS A 52 15.342 42.237 49.447 1.00 94.40 C
|
| 398 |
+
ATOM 398 CB LYS A 52 14.036 42.984 49.172 1.00 93.73 C
|
| 399 |
+
ATOM 399 CD LYS A 52 12.907 45.047 48.273 1.00 88.61 C
|
| 400 |
+
ATOM 400 CE LYS A 52 13.114 46.404 47.615 1.00 84.12 C
|
| 401 |
+
ATOM 401 CG LYS A 52 14.232 44.405 48.664 1.00 90.72 C
|
| 402 |
+
ATOM 402 N LYS A 52 16.165 42.182 48.243 1.00 94.43 N
|
| 403 |
+
ATOM 403 NZ LYS A 52 11.827 46.986 47.128 1.00 77.82 N
|
| 404 |
+
ATOM 404 O LYS A 52 14.705 39.937 49.198 1.00 93.35 O
|
| 405 |
+
ATOM 405 C THR A 53 13.724 39.696 52.888 1.00 92.26 C
|
| 406 |
+
ATOM 406 CA THR A 53 14.814 39.418 51.859 1.00 92.80 C
|
| 407 |
+
ATOM 407 CB THR A 53 16.005 38.723 52.543 1.00 91.30 C
|
| 408 |
+
ATOM 408 CG2 THR A 53 15.573 37.420 53.207 1.00 79.87 C
|
| 409 |
+
ATOM 409 N THR A 53 15.230 40.651 51.199 1.00 93.00 N
|
| 410 |
+
ATOM 410 O THR A 53 13.891 40.548 53.763 1.00 90.70 O
|
| 411 |
+
ATOM 411 OG1 THR A 53 17.012 38.436 51.564 1.00 79.15 O
|
| 412 |
+
ATOM 412 C HIS A 54 11.378 37.774 54.429 1.00 91.39 C
|
| 413 |
+
ATOM 413 CA HIS A 54 11.539 39.083 53.663 1.00 91.96 C
|
| 414 |
+
ATOM 414 CB HIS A 54 10.243 39.422 52.923 1.00 89.84 C
|
| 415 |
+
ATOM 415 CD2 HIS A 54 11.110 41.808 52.396 1.00 67.56 C
|
| 416 |
+
ATOM 416 CE1 HIS A 54 9.593 42.372 50.917 1.00 66.80 C
|
| 417 |
+
ATOM 417 CG HIS A 54 10.263 40.762 52.259 1.00 78.09 C
|
| 418 |
+
ATOM 418 N HIS A 54 12.656 39.012 52.728 1.00 92.20 N
|
| 419 |
+
ATOM 419 ND1 HIS A 54 9.322 41.144 51.326 1.00 65.46 N
|
| 420 |
+
ATOM 420 NE2 HIS A 54 10.671 42.799 51.550 1.00 65.84 N
|
| 421 |
+
ATOM 421 O HIS A 54 11.211 36.713 53.825 1.00 89.77 O
|
| 422 |
+
ATOM 422 C SER A 55 10.727 37.134 57.918 1.00 88.21 C
|
| 423 |
+
ATOM 423 CA SER A 55 11.303 36.752 56.558 1.00 89.00 C
|
| 424 |
+
ATOM 424 CB SER A 55 12.648 36.050 56.744 1.00 87.33 C
|
| 425 |
+
ATOM 425 N SER A 55 11.450 37.921 55.698 1.00 89.55 N
|
| 426 |
+
ATOM 426 O SER A 55 10.659 38.317 58.259 1.00 85.83 O
|
| 427 |
+
ATOM 427 OG SER A 55 13.384 36.644 57.799 1.00 77.92 O
|
| 428 |
+
ATOM 428 C THR A 56 10.976 36.638 61.005 1.00 84.75 C
|
| 429 |
+
ATOM 429 CA THR A 56 9.811 36.345 60.064 1.00 85.81 C
|
| 430 |
+
ATOM 430 CB THR A 56 9.014 35.136 60.588 1.00 83.55 C
|
| 431 |
+
ATOM 431 CG2 THR A 56 7.738 34.927 59.781 1.00 72.86 C
|
| 432 |
+
ATOM 432 N THR A 56 10.291 36.114 58.705 1.00 86.78 N
|
| 433 |
+
ATOM 433 O THR A 56 10.775 37.143 62.112 1.00 81.48 O
|
| 434 |
+
ATOM 434 OG1 THR A 56 9.826 33.959 60.493 1.00 73.74 O
|
| 435 |
+
ATOM 435 C PHE A 57 13.825 37.915 61.288 1.00 81.89 C
|
| 436 |
+
ATOM 436 CA PHE A 57 13.372 36.469 61.441 1.00 82.59 C
|
| 437 |
+
ATOM 437 CB PHE A 57 14.517 35.518 61.077 1.00 81.25 C
|
| 438 |
+
ATOM 438 CD1 PHE A 57 15.802 35.737 63.229 1.00 74.60 C
|
| 439 |
+
ATOM 439 CD2 PHE A 57 16.968 36.066 61.168 1.00 75.09 C
|
| 440 |
+
ATOM 440 CE1 PHE A 57 16.977 35.978 63.938 1.00 74.49 C
|
| 441 |
+
ATOM 441 CE2 PHE A 57 18.146 36.309 61.869 1.00 71.95 C
|
| 442 |
+
ATOM 442 CG PHE A 57 15.788 35.779 61.840 1.00 78.56 C
|
| 443 |
+
ATOM 443 CZ PHE A 57 18.148 36.265 63.254 1.00 72.59 C
|
| 444 |
+
ATOM 444 N PHE A 57 12.201 36.201 60.613 1.00 83.62 N
|
| 445 |
+
ATOM 445 O PHE A 57 13.763 38.695 62.241 1.00 78.11 O
|
| 446 |
+
ATOM 446 C LYS A 58 14.476 39.988 58.342 1.00 88.42 C
|
| 447 |
+
ATOM 447 CA LYS A 58 14.690 39.653 59.816 1.00 87.75 C
|
| 448 |
+
ATOM 448 CB LYS A 58 16.174 39.768 60.169 1.00 85.50 C
|
| 449 |
+
ATOM 449 CD LYS A 58 18.082 41.291 60.781 1.00 75.51 C
|
| 450 |
+
ATOM 450 CE LYS A 58 18.599 42.723 60.781 1.00 70.21 C
|
| 451 |
+
ATOM 451 CG LYS A 58 16.715 41.189 60.117 1.00 77.94 C
|
| 452 |
+
ATOM 452 N LYS A 58 14.189 38.318 60.130 1.00 87.47 N
|
| 453 |
+
ATOM 453 NZ LYS A 58 19.869 42.854 61.556 1.00 64.31 N
|
| 454 |
+
ATOM 454 O LYS A 58 14.603 39.118 57.478 1.00 87.41 O
|
| 455 |
+
ATOM 455 C ASN A 59 15.408 42.549 56.447 1.00 90.21 C
|
| 456 |
+
ATOM 456 CA ASN A 59 14.115 41.811 56.781 1.00 90.67 C
|
| 457 |
+
ATOM 457 CB ASN A 59 12.911 42.737 56.591 1.00 88.93 C
|
| 458 |
+
ATOM 458 CG ASN A 59 11.588 42.014 56.745 1.00 84.01 C
|
| 459 |
+
ATOM 459 N ASN A 59 14.139 41.274 58.137 1.00 90.16 N
|
| 460 |
+
ATOM 460 ND2 ASN A 59 10.546 42.753 57.110 1.00 81.10 N
|
| 461 |
+
ATOM 461 O ASN A 59 15.905 43.335 57.255 1.00 88.75 O
|
| 462 |
+
ATOM 462 OD1 ASN A 59 11.502 40.800 56.538 1.00 81.15 O
|
| 463 |
+
ATOM 463 C THR A 60 16.969 43.417 53.415 1.00 92.27 C
|
| 464 |
+
ATOM 464 CA THR A 60 17.171 42.876 54.829 1.00 91.76 C
|
| 465 |
+
ATOM 465 CB THR A 60 18.395 41.941 54.852 1.00 90.14 C
|
| 466 |
+
ATOM 466 CG2 THR A 60 18.582 41.316 56.231 1.00 81.14 C
|
| 467 |
+
ATOM 467 N THR A 60 15.972 42.191 55.296 1.00 91.42 N
|
| 468 |
+
ATOM 468 O THR A 60 16.123 42.920 52.670 1.00 91.68 O
|
| 469 |
+
ATOM 469 OG1 THR A 60 18.210 40.897 53.888 1.00 79.24 O
|
| 470 |
+
ATOM 470 C GLU A 61 19.065 45.714 51.501 1.00 93.67 C
|
| 471 |
+
ATOM 471 CA GLU A 61 17.693 45.123 51.813 1.00 93.89 C
|
| 472 |
+
ATOM 472 CB GLU A 61 16.616 46.204 51.695 1.00 92.71 C
|
| 473 |
+
ATOM 473 CD GLU A 61 15.408 47.850 50.181 1.00 85.65 C
|
| 474 |
+
ATOM 474 CG GLU A 61 16.575 46.886 50.334 1.00 88.03 C
|
| 475 |
+
ATOM 475 N GLU A 61 17.669 44.517 53.140 1.00 93.63 N
|
| 476 |
+
ATOM 476 O GLU A 61 19.601 46.501 52.284 1.00 92.93 O
|
| 477 |
+
ATOM 477 OE1 GLU A 61 14.437 47.756 50.965 1.00 84.36 O
|
| 478 |
+
ATOM 478 OE2 GLU A 61 15.466 48.704 49.269 1.00 84.10 O
|
| 479 |
+
ATOM 479 C ILE A 62 20.687 46.322 48.493 1.00 94.81 C
|
| 480 |
+
ATOM 480 CA ILE A 62 20.821 45.863 49.943 1.00 94.67 C
|
| 481 |
+
ATOM 481 CB ILE A 62 21.993 44.866 50.084 1.00 93.86 C
|
| 482 |
+
ATOM 482 CD1 ILE A 62 22.883 42.622 49.222 1.00 83.43 C
|
| 483 |
+
ATOM 483 CG1 ILE A 62 21.709 43.592 49.281 1.00 88.84 C
|
| 484 |
+
ATOM 484 CG2 ILE A 62 22.251 44.539 51.557 1.00 88.65 C
|
| 485 |
+
ATOM 485 N ILE A 62 19.564 45.274 50.392 1.00 94.55 N
|
| 486 |
+
ATOM 486 O ILE A 62 19.972 45.702 47.702 1.00 94.34 O
|
| 487 |
+
ATOM 487 C SER A 63 22.838 48.177 46.411 1.00 95.34 C
|
| 488 |
+
ATOM 488 CA SER A 63 21.381 48.009 46.829 1.00 95.45 C
|
| 489 |
+
ATOM 489 CB SER A 63 20.653 49.349 46.719 1.00 94.45 C
|
| 490 |
+
ATOM 490 N SER A 63 21.277 47.479 48.184 1.00 95.36 N
|
| 491 |
+
ATOM 491 O SER A 63 23.654 48.692 47.179 1.00 94.85 O
|
| 492 |
+
ATOM 492 OG SER A 63 19.274 49.197 47.012 1.00 81.84 O
|
| 493 |
+
ATOM 493 C PHE A 64 24.629 47.779 43.311 1.00 95.21 C
|
| 494 |
+
ATOM 494 CA PHE A 64 24.512 47.719 44.830 1.00 95.38 C
|
| 495 |
+
ATOM 495 CB PHE A 64 25.223 46.470 45.361 1.00 95.14 C
|
| 496 |
+
ATOM 496 CD1 PHE A 64 23.583 44.586 45.655 1.00 93.03 C
|
| 497 |
+
ATOM 497 CD2 PHE A 64 25.023 44.554 43.746 1.00 92.93 C
|
| 498 |
+
ATOM 498 CE1 PHE A 64 23.001 43.389 45.242 1.00 92.13 C
|
| 499 |
+
ATOM 499 CE2 PHE A 64 24.446 43.358 43.327 1.00 92.21 C
|
| 500 |
+
ATOM 500 CG PHE A 64 24.597 45.178 44.912 1.00 94.54 C
|
| 501 |
+
ATOM 501 CZ PHE A 64 23.436 42.777 44.077 1.00 91.53 C
|
| 502 |
+
ATOM 502 N PHE A 64 23.114 47.728 45.243 1.00 95.19 N
|
| 503 |
+
ATOM 503 O PHE A 64 23.664 47.499 42.597 1.00 94.69 O
|
| 504 |
+
ATOM 504 C LYS A 65 27.157 46.844 41.352 1.00 95.90 C
|
| 505 |
+
ATOM 505 CA LYS A 65 26.156 47.988 41.479 1.00 95.93 C
|
| 506 |
+
ATOM 506 CB LYS A 65 26.775 49.287 40.961 1.00 95.14 C
|
| 507 |
+
ATOM 507 CD LYS A 65 26.452 51.687 40.277 1.00 83.19 C
|
| 508 |
+
ATOM 508 CE LYS A 65 25.489 52.867 40.240 1.00 76.41 C
|
| 509 |
+
ATOM 509 CG LYS A 65 25.792 50.443 40.857 1.00 88.21 C
|
| 510 |
+
ATOM 510 N LYS A 65 25.712 48.148 42.861 1.00 95.92 N
|
| 511 |
+
ATOM 511 NZ LYS A 65 26.140 54.096 39.698 1.00 68.22 N
|
| 512 |
+
ATOM 512 O LYS A 65 28.061 46.709 42.178 1.00 95.56 O
|
| 513 |
+
ATOM 513 C LEU A 66 29.367 45.489 40.017 1.00 95.16 C
|
| 514 |
+
ATOM 514 CA LEU A 66 27.927 44.997 40.093 1.00 95.32 C
|
| 515 |
+
ATOM 515 CB LEU A 66 27.569 44.230 38.817 1.00 94.70 C
|
| 516 |
+
ATOM 516 CD1 LEU A 66 25.945 42.884 37.459 1.00 87.89 C
|
| 517 |
+
ATOM 517 CD2 LEU A 66 26.345 42.308 39.869 1.00 87.66 C
|
| 518 |
+
ATOM 518 CG LEU A 66 26.262 43.436 38.845 1.00 92.52 C
|
| 519 |
+
ATOM 519 N LEU A 66 27.006 46.110 40.295 1.00 95.23 N
|
| 520 |
+
ATOM 520 O LEU A 66 29.650 46.497 39.365 1.00 94.62 O
|
| 521 |
+
ATOM 521 C GLY A 67 32.122 46.235 41.600 1.00 94.98 C
|
| 522 |
+
ATOM 522 CA GLY A 67 31.679 45.095 40.702 1.00 95.20 C
|
| 523 |
+
ATOM 523 N GLY A 67 30.252 44.831 40.774 1.00 95.25 N
|
| 524 |
+
ATOM 524 O GLY A 67 33.302 46.590 41.626 1.00 94.28 O
|
| 525 |
+
ATOM 525 C VAL A 68 31.366 47.608 44.584 1.00 96.06 C
|
| 526 |
+
ATOM 526 CA VAL A 68 31.493 48.031 43.123 1.00 95.99 C
|
| 527 |
+
ATOM 527 CB VAL A 68 30.573 49.239 42.836 1.00 95.48 C
|
| 528 |
+
ATOM 528 CG1 VAL A 68 30.866 50.384 43.803 1.00 91.78 C
|
| 529 |
+
ATOM 529 CG2 VAL A 68 30.738 49.702 41.389 1.00 91.38 C
|
| 530 |
+
ATOM 530 N VAL A 68 31.184 46.902 42.253 1.00 95.95 N
|
| 531 |
+
ATOM 531 O VAL A 68 30.342 47.051 44.989 1.00 95.81 O
|
| 532 |
+
ATOM 532 C GLU A 69 31.391 48.397 47.488 1.00 95.76 C
|
| 533 |
+
ATOM 533 CA GLU A 69 32.376 47.516 46.724 1.00 95.81 C
|
| 534 |
+
ATOM 534 CB GLU A 69 33.781 47.668 47.309 1.00 94.81 C
|
| 535 |
+
ATOM 535 CD GLU A 69 35.323 47.277 49.290 1.00 79.43 C
|
| 536 |
+
ATOM 536 CG GLU A 69 33.918 47.136 48.728 1.00 84.70 C
|
| 537 |
+
ATOM 537 N GLU A 69 32.376 47.839 45.299 1.00 95.72 N
|
| 538 |
+
ATOM 538 O GLU A 69 31.227 49.575 47.168 1.00 95.39 O
|
| 539 |
+
ATOM 539 OE1 GLU A 69 36.122 46.320 49.173 1.00 77.62 O
|
| 540 |
+
ATOM 540 OE2 GLU A 69 35.628 48.352 49.854 1.00 77.35 O
|
| 541 |
+
ATOM 541 C PHE A 70 29.800 48.002 50.772 1.00 95.76 C
|
| 542 |
+
ATOM 542 CA PHE A 70 29.842 48.578 49.361 1.00 95.86 C
|
| 543 |
+
ATOM 543 CB PHE A 70 28.442 48.548 48.739 1.00 95.56 C
|
| 544 |
+
ATOM 544 CD1 PHE A 70 28.242 46.360 47.513 1.00 93.39 C
|
| 545 |
+
ATOM 545 CD2 PHE A 70 26.976 46.661 49.519 1.00 93.23 C
|
| 546 |
+
ATOM 546 CE1 PHE A 70 27.719 45.077 47.369 1.00 92.44 C
|
| 547 |
+
ATOM 547 CE2 PHE A 70 26.449 45.380 49.382 1.00 92.20 C
|
| 548 |
+
ATOM 548 CG PHE A 70 27.876 47.161 48.587 1.00 94.86 C
|
| 549 |
+
ATOM 549 CZ PHE A 70 26.820 44.590 48.306 1.00 91.53 C
|
| 550 |
+
ATOM 550 N PHE A 70 30.789 47.843 48.530 1.00 95.71 N
|
| 551 |
+
ATOM 551 O PHE A 70 30.200 46.858 50.994 1.00 95.38 O
|
| 552 |
+
ATOM 552 C ASP A 71 27.798 47.657 53.212 1.00 95.08 C
|
| 553 |
+
ATOM 553 CA ASP A 71 29.154 48.341 53.057 1.00 95.38 C
|
| 554 |
+
ATOM 554 CB ASP A 71 29.252 49.535 54.010 1.00 94.53 C
|
| 555 |
+
ATOM 555 CG ASP A 71 30.645 50.138 54.062 1.00 90.37 C
|
| 556 |
+
ATOM 556 N ASP A 71 29.373 48.767 51.678 1.00 95.38 N
|
| 557 |
+
ATOM 557 O ASP A 71 26.790 48.139 52.693 1.00 94.37 O
|
| 558 |
+
ATOM 558 OD1 ASP A 71 31.629 49.386 54.229 1.00 85.63 O
|
| 559 |
+
ATOM 559 OD2 ASP A 71 30.759 51.377 53.940 1.00 85.59 O
|
| 560 |
+
ATOM 560 C GLU A 72 26.538 45.330 55.672 1.00 94.08 C
|
| 561 |
+
ATOM 561 CA GLU A 72 26.638 45.781 54.217 1.00 94.61 C
|
| 562 |
+
ATOM 562 CB GLU A 72 26.616 44.567 53.287 1.00 93.74 C
|
| 563 |
+
ATOM 563 CD GLU A 72 25.469 42.393 52.644 1.00 86.85 C
|
| 564 |
+
ATOM 564 CG GLU A 72 25.436 43.635 53.521 1.00 89.95 C
|
| 565 |
+
ATOM 565 N GLU A 72 27.842 46.577 53.993 1.00 94.71 N
|
| 566 |
+
ATOM 566 O GLU A 72 27.551 45.016 56.300 1.00 93.01 O
|
| 567 |
+
ATOM 567 OE1 GLU A 72 26.392 42.264 51.809 1.00 85.62 O
|
| 568 |
+
ATOM 568 OE2 GLU A 72 24.564 41.542 52.793 1.00 85.84 O
|
| 569 |
+
ATOM 569 C THR A 73 24.262 43.438 57.193 1.00 92.78 C
|
| 570 |
+
ATOM 570 CA THR A 73 25.035 44.728 57.450 1.00 93.07 C
|
| 571 |
+
ATOM 571 CB THR A 73 24.210 45.649 58.368 1.00 92.06 C
|
| 572 |
+
ATOM 572 CG2 THR A 73 23.952 44.991 59.721 1.00 88.18 C
|
| 573 |
+
ATOM 573 N THR A 73 25.367 45.392 56.195 1.00 93.21 N
|
| 574 |
+
ATOM 574 O THR A 73 23.202 43.458 56.565 1.00 91.75 O
|
| 575 |
+
ATOM 575 OG1 THR A 73 24.925 46.873 58.575 1.00 88.48 O
|
| 576 |
+
ATOM 576 C THR A 74 23.002 40.779 58.243 1.00 90.50 C
|
| 577 |
+
ATOM 577 CA THR A 74 24.211 41.037 57.347 1.00 91.39 C
|
| 578 |
+
ATOM 578 CB THR A 74 25.247 39.914 57.543 1.00 90.81 C
|
| 579 |
+
ATOM 579 CG2 THR A 74 26.475 40.140 56.667 1.00 89.32 C
|
| 580 |
+
ATOM 580 N THR A 74 24.791 42.346 57.626 1.00 91.41 N
|
| 581 |
+
ATOM 581 O THR A 74 22.757 41.524 59.193 1.00 88.94 O
|
| 582 |
+
ATOM 582 OG1 THR A 74 25.653 39.880 58.916 1.00 90.35 O
|
| 583 |
+
ATOM 583 C ALA A 75 21.418 39.165 60.188 1.00 85.84 C
|
| 584 |
+
ATOM 584 CA ALA A 75 21.082 39.386 58.717 1.00 86.81 C
|
| 585 |
+
ATOM 585 CB ALA A 75 20.427 38.138 58.129 1.00 85.57 C
|
| 586 |
+
ATOM 586 N ALA A 75 22.276 39.742 57.954 1.00 87.39 N
|
| 587 |
+
ATOM 587 O ALA A 75 20.591 39.424 61.066 1.00 83.12 O
|
| 588 |
+
ATOM 588 C ASP A 76 23.812 39.704 62.442 1.00 86.94 C
|
| 589 |
+
ATOM 589 CA ASP A 76 23.037 38.508 61.895 1.00 86.82 C
|
| 590 |
+
ATOM 590 CB ASP A 76 23.879 37.236 62.013 1.00 85.34 C
|
| 591 |
+
ATOM 591 CG ASP A 76 25.201 37.330 61.273 1.00 83.17 C
|
| 592 |
+
ATOM 592 N ASP A 76 22.637 38.731 60.509 1.00 86.97 N
|
| 593 |
+
ATOM 593 O ASP A 76 24.524 39.585 63.441 1.00 85.16 O
|
| 594 |
+
ATOM 594 OD1 ASP A 76 25.352 38.215 60.403 1.00 81.63 O
|
| 595 |
+
ATOM 595 OD2 ASP A 76 26.099 36.508 61.559 1.00 80.93 O
|
| 596 |
+
ATOM 596 C ASP A 77 25.706 42.312 62.139 1.00 89.94 C
|
| 597 |
+
ATOM 597 CA ASP A 77 24.198 42.114 62.277 1.00 89.82 C
|
| 598 |
+
ATOM 598 CB ASP A 77 23.771 42.327 63.731 1.00 87.94 C
|
| 599 |
+
ATOM 599 CG ASP A 77 22.272 42.515 63.886 1.00 83.52 C
|
| 600 |
+
ATOM 600 N ASP A 77 23.798 40.789 61.814 1.00 89.56 N
|
| 601 |
+
ATOM 601 O ASP A 77 26.268 43.256 62.700 1.00 88.60 O
|
| 602 |
+
ATOM 602 OD1 ASP A 77 21.621 43.025 62.950 1.00 80.30 O
|
| 603 |
+
ATOM 603 OD2 ASP A 77 21.739 42.154 64.958 1.00 82.11 O
|
| 604 |
+
ATOM 604 C ARG A 78 27.881 42.992 60.073 1.00 91.55 C
|
| 605 |
+
ATOM 605 CA ARG A 78 27.733 41.800 61.014 1.00 91.33 C
|
| 606 |
+
ATOM 606 CB ARG A 78 28.422 40.572 60.416 1.00 90.37 C
|
| 607 |
+
ATOM 607 CD ARG A 78 29.196 38.195 60.727 1.00 86.46 C
|
| 608 |
+
ATOM 608 CG ARG A 78 28.584 39.419 61.394 1.00 87.64 C
|
| 609 |
+
ATOM 609 CZ ARG A 78 28.629 37.458 58.435 1.00 81.56 C
|
| 610 |
+
ATOM 610 N ARG A 78 26.327 41.518 61.284 1.00 91.02 N
|
| 611 |
+
ATOM 611 NE ARG A 78 28.307 37.632 59.713 1.00 83.78 N
|
| 612 |
+
ATOM 612 NH1 ARG A 78 29.831 37.802 57.986 1.00 79.67 N
|
| 613 |
+
ATOM 613 NH2 ARG A 78 27.743 36.938 57.599 1.00 78.70 N
|
| 614 |
+
ATOM 614 O ARG A 78 27.063 43.183 59.171 1.00 91.08 O
|
| 615 |
+
ATOM 615 C LYS A 79 30.357 44.327 58.440 1.00 93.74 C
|
| 616 |
+
ATOM 616 CA LYS A 79 29.265 44.838 59.376 1.00 93.93 C
|
| 617 |
+
ATOM 617 CB LYS A 79 29.748 46.088 60.112 1.00 92.24 C
|
| 618 |
+
ATOM 618 CD LYS A 79 27.547 47.291 60.331 1.00 77.19 C
|
| 619 |
+
ATOM 619 CE LYS A 79 26.636 48.067 61.271 1.00 69.85 C
|
| 620 |
+
ATOM 620 CG LYS A 79 28.725 46.673 61.075 1.00 82.28 C
|
| 621 |
+
ATOM 621 N LYS A 79 28.863 43.806 60.327 1.00 93.89 N
|
| 622 |
+
ATOM 622 NZ LYS A 79 25.422 48.581 60.569 1.00 61.82 N
|
| 623 |
+
ATOM 623 O LYS A 79 31.454 43.987 58.885 1.00 92.77 O
|
| 624 |
+
ATOM 624 C VAL A 80 31.194 44.532 55.044 1.00 94.96 C
|
| 625 |
+
ATOM 625 CA VAL A 80 30.970 43.602 56.235 1.00 94.89 C
|
| 626 |
+
ATOM 626 CB VAL A 80 30.477 42.221 55.747 1.00 93.90 C
|
| 627 |
+
ATOM 627 CG1 VAL A 80 30.096 41.335 56.932 1.00 85.40 C
|
| 628 |
+
ATOM 628 CG2 VAL A 80 29.294 42.383 54.794 1.00 86.25 C
|
| 629 |
+
ATOM 629 N VAL A 80 30.025 44.211 57.166 1.00 94.68 N
|
| 630 |
+
ATOM 630 O VAL A 80 30.374 45.412 54.773 1.00 94.53 O
|
| 631 |
+
ATOM 631 C LYS A 81 32.166 43.877 51.934 1.00 95.96 C
|
| 632 |
+
ATOM 632 CA LYS A 81 32.568 44.896 52.996 1.00 95.89 C
|
| 633 |
+
ATOM 633 CB LYS A 81 34.034 45.290 52.817 1.00 94.98 C
|
| 634 |
+
ATOM 634 CD LYS A 81 33.854 47.769 53.220 1.00 79.18 C
|
| 635 |
+
ATOM 635 CE LYS A 81 34.449 48.963 53.954 1.00 70.82 C
|
| 636 |
+
ATOM 636 CG LYS A 81 34.473 46.458 53.688 1.00 85.28 C
|
| 637 |
+
ATOM 637 N LYS A 81 32.339 44.371 54.340 1.00 95.91 N
|
| 638 |
+
ATOM 638 NZ LYS A 81 33.763 50.237 53.587 1.00 63.12 N
|
| 639 |
+
ATOM 639 O LYS A 81 32.601 42.725 51.975 1.00 95.67 O
|
| 640 |
+
ATOM 640 C SER A 82 31.072 43.872 48.668 1.00 95.99 C
|
| 641 |
+
ATOM 641 CA SER A 82 30.805 43.435 50.105 1.00 96.06 C
|
| 642 |
+
ATOM 642 CB SER A 82 29.300 43.294 50.332 1.00 95.56 C
|
| 643 |
+
ATOM 643 N SER A 82 31.381 44.377 51.059 1.00 95.98 N
|
| 644 |
+
ATOM 644 O SER A 82 31.219 45.065 48.393 1.00 95.65 O
|
| 645 |
+
ATOM 645 OG SER A 82 29.036 42.583 51.529 1.00 88.24 O
|
| 646 |
+
ATOM 646 C ILE A 83 30.405 42.017 45.668 1.00 96.17 C
|
| 647 |
+
ATOM 647 CA ILE A 83 31.167 43.154 46.347 1.00 96.24 C
|
| 648 |
+
ATOM 648 CB ILE A 83 32.604 43.246 45.787 1.00 95.76 C
|
| 649 |
+
ATOM 649 CD1 ILE A 83 33.914 44.200 43.802 1.00 84.24 C
|
| 650 |
+
ATOM 650 CG1 ILE A 83 32.577 43.687 44.318 1.00 90.94 C
|
| 651 |
+
ATOM 651 CG2 ILE A 83 33.332 41.908 45.943 1.00 90.30 C
|
| 652 |
+
ATOM 652 N ILE A 83 31.169 42.951 47.792 1.00 96.23 N
|
| 653 |
+
ATOM 653 O ILE A 83 30.540 40.853 46.055 1.00 95.85 O
|
| 654 |
+
ATOM 654 C VAL A 84 29.278 41.461 42.482 1.00 95.56 C
|
| 655 |
+
ATOM 655 CA VAL A 84 28.848 41.382 43.945 1.00 95.84 C
|
| 656 |
+
ATOM 656 CB VAL A 84 27.323 41.601 44.066 1.00 95.46 C
|
| 657 |
+
ATOM 657 CG1 VAL A 84 26.561 40.520 43.300 1.00 94.00 C
|
| 658 |
+
ATOM 658 CG2 VAL A 84 26.902 41.617 45.534 1.00 93.87 C
|
| 659 |
+
ATOM 659 N VAL A 84 29.593 42.359 44.733 1.00 95.83 N
|
| 660 |
+
ATOM 660 O VAL A 84 29.295 42.544 41.892 1.00 94.96 O
|
| 661 |
+
ATOM 661 C THR A 85 29.209 39.281 39.736 1.00 95.30 C
|
| 662 |
+
ATOM 662 CA THR A 85 30.025 40.325 40.491 1.00 95.51 C
|
| 663 |
+
ATOM 663 CB THR A 85 31.523 39.990 40.377 1.00 94.84 C
|
| 664 |
+
ATOM 664 CG2 THR A 85 32.380 41.071 41.029 1.00 89.24 C
|
| 665 |
+
ATOM 665 N THR A 85 29.604 40.404 41.885 1.00 95.57 N
|
| 666 |
+
ATOM 666 O THR A 85 28.569 38.423 40.350 1.00 94.75 O
|
| 667 |
+
ATOM 667 OG1 THR A 85 31.777 38.738 41.028 1.00 88.30 O
|
| 668 |
+
ATOM 668 C LEU A 86 29.709 37.679 36.918 1.00 93.51 C
|
| 669 |
+
ATOM 669 CA LEU A 86 28.598 38.474 37.595 1.00 94.33 C
|
| 670 |
+
ATOM 670 CB LEU A 86 27.700 39.120 36.537 1.00 93.20 C
|
| 671 |
+
ATOM 671 CD1 LEU A 86 25.729 37.572 36.469 1.00 82.62 C
|
| 672 |
+
ATOM 672 CD2 LEU A 86 26.363 38.885 34.426 1.00 81.84 C
|
| 673 |
+
ATOM 673 CG LEU A 86 26.883 38.165 35.666 1.00 89.03 C
|
| 674 |
+
ATOM 674 N LEU A 86 29.152 39.488 38.484 1.00 94.55 N
|
| 675 |
+
ATOM 675 O LEU A 86 30.523 38.243 36.184 1.00 91.97 O
|
| 676 |
+
ATOM 676 C ASP A 87 30.247 34.259 36.216 1.00 92.78 C
|
| 677 |
+
ATOM 677 CA ASP A 87 30.833 35.541 36.804 1.00 92.92 C
|
| 678 |
+
ATOM 678 CB ASP A 87 31.832 35.202 37.912 1.00 90.98 C
|
| 679 |
+
ATOM 679 CG ASP A 87 33.036 34.424 37.409 1.00 80.47 C
|
| 680 |
+
ATOM 680 N ASP A 87 29.780 36.415 37.313 1.00 93.23 N
|
| 681 |
+
ATOM 681 O ASP A 87 29.659 33.451 36.937 1.00 91.54 O
|
| 682 |
+
ATOM 682 OD1 ASP A 87 33.192 34.273 36.178 1.00 73.25 O
|
| 683 |
+
ATOM 683 OD2 ASP A 87 33.832 33.957 38.251 1.00 76.66 O
|
| 684 |
+
ATOM 684 C GLY A 88 28.412 32.687 34.395 1.00 90.94 C
|
| 685 |
+
ATOM 685 CA GLY A 88 29.898 32.895 34.176 1.00 91.42 C
|
| 686 |
+
ATOM 686 N GLY A 88 30.406 34.102 34.811 1.00 91.92 N
|
| 687 |
+
ATOM 687 O GLY A 88 27.965 31.561 34.626 1.00 88.73 O
|
| 688 |
+
ATOM 688 C GLY A 89 25.793 33.468 36.087 1.00 92.50 C
|
| 689 |
+
ATOM 689 CA GLY A 89 26.217 33.626 34.639 1.00 92.24 C
|
| 690 |
+
ATOM 690 N GLY A 89 27.658 33.729 34.474 1.00 92.04 N
|
| 691 |
+
ATOM 691 O GLY A 89 24.626 33.189 36.371 1.00 91.20 O
|
| 692 |
+
ATOM 692 C LYS A 90 26.674 34.793 39.165 1.00 95.15 C
|
| 693 |
+
ATOM 693 CA LYS A 90 26.470 33.449 38.475 1.00 95.20 C
|
| 694 |
+
ATOM 694 CB LYS A 90 27.376 32.391 39.107 1.00 94.36 C
|
| 695 |
+
ATOM 695 CD LYS A 90 28.240 30.026 39.091 1.00 86.84 C
|
| 696 |
+
ATOM 696 CE LYS A 90 28.204 28.679 38.383 1.00 83.56 C
|
| 697 |
+
ATOM 697 CG LYS A 90 27.279 31.021 38.452 1.00 89.77 C
|
| 698 |
+
ATOM 698 N LYS A 90 26.722 33.550 37.040 1.00 94.97 N
|
| 699 |
+
ATOM 699 NZ LYS A 90 29.029 27.657 39.094 1.00 77.97 N
|
| 700 |
+
ATOM 700 O LYS A 90 27.612 35.525 38.845 1.00 94.75 O
|
| 701 |
+
ATOM 701 C LEU A 91 26.854 35.808 42.104 1.00 95.51 C
|
| 702 |
+
ATOM 702 CA LEU A 91 26.000 36.243 40.918 1.00 95.51 C
|
| 703 |
+
ATOM 703 CB LEU A 91 24.679 36.836 41.415 1.00 94.64 C
|
| 704 |
+
ATOM 704 CD1 LEU A 91 22.470 37.933 40.964 1.00 77.33 C
|
| 705 |
+
ATOM 705 CD2 LEU A 91 24.547 38.790 39.845 1.00 76.55 C
|
| 706 |
+
ATOM 706 CG LEU A 91 23.823 37.555 40.371 1.00 88.27 C
|
| 707 |
+
ATOM 707 N LEU A 91 25.750 35.122 40.018 1.00 95.43 N
|
| 708 |
+
ATOM 708 O LEU A 91 26.445 34.947 42.886 1.00 95.06 O
|
| 709 |
+
ATOM 709 C VAL A 92 29.071 37.184 44.203 1.00 96.00 C
|
| 710 |
+
ATOM 710 CA VAL A 92 28.980 36.027 43.211 1.00 96.09 C
|
| 711 |
+
ATOM 711 CB VAL A 92 30.381 35.695 42.650 1.00 95.62 C
|
| 712 |
+
ATOM 712 CG1 VAL A 92 31.341 35.323 43.778 1.00 93.38 C
|
| 713 |
+
ATOM 713 CG2 VAL A 92 30.291 34.565 41.626 1.00 93.24 C
|
| 714 |
+
ATOM 714 N VAL A 92 28.041 36.361 42.146 1.00 96.07 N
|
| 715 |
+
ATOM 715 O VAL A 92 29.544 38.269 43.858 1.00 95.65 O
|
| 716 |
+
ATOM 716 C HIS A 93 29.620 37.564 47.475 1.00 95.50 C
|
| 717 |
+
ATOM 717 CA HIS A 93 28.532 37.894 46.458 1.00 95.67 C
|
| 718 |
+
ATOM 718 CB HIS A 93 27.161 37.896 47.138 1.00 95.17 C
|
| 719 |
+
ATOM 719 CD2 HIS A 93 27.970 39.679 48.840 1.00 86.98 C
|
| 720 |
+
ATOM 720 CE1 HIS A 93 26.038 40.107 49.785 1.00 88.17 C
|
| 721 |
+
ATOM 721 CG HIS A 93 27.039 38.899 48.239 1.00 92.95 C
|
| 722 |
+
ATOM 722 N HIS A 93 28.549 36.954 45.344 1.00 95.52 N
|
| 723 |
+
ATOM 723 ND1 HIS A 93 25.839 39.189 48.853 1.00 86.07 N
|
| 724 |
+
ATOM 724 NE2 HIS A 93 27.322 40.421 49.797 1.00 88.82 N
|
| 725 |
+
ATOM 725 O HIS A 93 29.513 36.576 48.205 1.00 94.93 O
|
| 726 |
+
ATOM 726 C LEU A 94 31.542 39.197 49.659 1.00 96.08 C
|
| 727 |
+
ATOM 727 CA LEU A 94 31.728 38.232 48.492 1.00 96.17 C
|
| 728 |
+
ATOM 728 CB LEU A 94 33.091 38.463 47.836 1.00 95.24 C
|
| 729 |
+
ATOM 729 CD1 LEU A 94 34.429 36.720 49.046 1.00 64.24 C
|
| 730 |
+
ATOM 730 CD2 LEU A 94 35.584 38.699 48.021 1.00 63.80 C
|
| 731 |
+
ATOM 731 CG LEU A 94 34.318 38.204 48.713 1.00 81.40 C
|
| 732 |
+
ATOM 732 N LEU A 94 30.657 38.386 47.514 1.00 96.21 N
|
| 733 |
+
ATOM 733 O LEU A 94 31.348 40.397 49.453 1.00 95.66 O
|
| 734 |
+
ATOM 734 C GLN A 95 32.856 39.291 52.943 1.00 95.34 C
|
| 735 |
+
ATOM 735 CA GLN A 95 31.591 39.478 52.110 1.00 95.80 C
|
| 736 |
+
ATOM 736 CB GLN A 95 30.359 39.099 52.935 1.00 95.22 C
|
| 737 |
+
ATOM 737 CD GLN A 95 27.843 38.836 53.002 1.00 90.16 C
|
| 738 |
+
ATOM 738 CG GLN A 95 29.041 39.317 52.206 1.00 92.80 C
|
| 739 |
+
ATOM 739 N GLN A 95 31.648 38.691 50.883 1.00 95.71 N
|
| 740 |
+
ATOM 740 NE2 GLN A 95 26.726 39.546 52.881 1.00 90.17 N
|
| 741 |
+
ATOM 741 O GLN A 95 33.252 38.162 53.236 1.00 94.51 O
|
| 742 |
+
ATOM 742 OE1 GLN A 95 27.920 37.834 53.721 1.00 89.32 O
|
| 743 |
+
ATOM 743 C LYS A 96 34.509 41.143 55.453 1.00 95.48 C
|
| 744 |
+
ATOM 744 CA LYS A 96 34.635 40.317 54.177 1.00 95.74 C
|
| 745 |
+
ATOM 745 CB LYS A 96 35.826 40.805 53.351 1.00 94.94 C
|
| 746 |
+
ATOM 746 CD LYS A 96 37.364 40.444 51.391 1.00 86.09 C
|
| 747 |
+
ATOM 747 CE LYS A 96 37.703 39.552 50.204 1.00 79.90 C
|
| 748 |
+
ATOM 748 CG LYS A 96 36.148 39.928 52.150 1.00 89.52 C
|
| 749 |
+
ATOM 749 N LYS A 96 33.407 40.375 53.389 1.00 95.79 N
|
| 750 |
+
ATOM 750 NZ LYS A 96 38.863 40.082 49.427 1.00 72.93 N
|
| 751 |
+
ATOM 751 O LYS A 96 34.008 42.270 55.422 1.00 94.86 O
|
| 752 |
+
ATOM 752 C TRP A 97 36.073 40.668 58.665 1.00 92.66 C
|
| 753 |
+
ATOM 753 CA TRP A 97 34.970 41.225 57.771 1.00 94.12 C
|
| 754 |
+
ATOM 754 CB TRP A 97 33.620 41.135 58.489 1.00 93.27 C
|
| 755 |
+
ATOM 755 CD1 TRP A 97 33.448 39.260 60.233 1.00 85.73 C
|
| 756 |
+
ATOM 756 CD2 TRP A 97 32.710 38.699 58.196 1.00 86.58 C
|
| 757 |
+
ATOM 757 CE2 TRP A 97 32.562 37.585 59.053 1.00 88.45 C
|
| 758 |
+
ATOM 758 CE3 TRP A 97 32.310 38.582 56.857 1.00 86.19 C
|
| 759 |
+
ATOM 759 CG TRP A 97 33.278 39.758 58.972 1.00 90.46 C
|
| 760 |
+
ATOM 760 CH2 TRP A 97 31.647 36.284 57.299 1.00 85.34 C
|
| 761 |
+
ATOM 761 CZ2 TRP A 97 32.029 36.370 58.613 1.00 86.59 C
|
| 762 |
+
ATOM 762 CZ3 TRP A 97 31.782 37.373 56.422 1.00 85.83 C
|
| 763 |
+
ATOM 763 N TRP A 97 34.921 40.514 56.498 1.00 93.40 N
|
| 764 |
+
ATOM 764 NE1 TRP A 97 33.019 37.953 60.289 1.00 87.64 N
|
| 765 |
+
ATOM 765 O TRP A 97 36.264 39.452 58.740 1.00 90.71 O
|
| 766 |
+
ATOM 766 C ASP A 98 38.521 39.933 60.080 1.00 90.63 C
|
| 767 |
+
ATOM 767 CA ASP A 98 37.683 41.143 60.486 1.00 90.69 C
|
| 768 |
+
ATOM 768 CB ASP A 98 36.872 40.824 61.744 1.00 88.39 C
|
| 769 |
+
ATOM 769 CG ASP A 98 36.221 42.051 62.357 1.00 80.12 C
|
| 770 |
+
ATOM 770 N ASP A 98 36.800 41.558 59.400 1.00 91.44 N
|
| 771 |
+
ATOM 771 O ASP A 98 38.607 38.953 60.823 1.00 88.01 O
|
| 772 |
+
ATOM 772 OD1 ASP A 98 36.705 43.179 62.123 1.00 70.52 O
|
| 773 |
+
ATOM 773 OD2 ASP A 98 35.216 41.888 63.083 1.00 73.76 O
|
| 774 |
+
ATOM 774 C GLY A 99 39.118 37.525 58.037 1.00 90.82 C
|
| 775 |
+
ATOM 775 CA GLY A 99 39.868 38.770 58.476 1.00 90.62 C
|
| 776 |
+
ATOM 776 N GLY A 99 38.988 39.845 58.906 1.00 90.62 N
|
| 777 |
+
ATOM 777 O GLY A 99 39.733 36.508 57.710 1.00 89.25 O
|
| 778 |
+
ATOM 778 C GLN A 100 36.200 36.798 56.380 1.00 93.48 C
|
| 779 |
+
ATOM 779 CA GLN A 100 36.903 36.420 57.681 1.00 93.58 C
|
| 780 |
+
ATOM 780 CB GLN A 100 35.869 36.062 58.750 1.00 92.30 C
|
| 781 |
+
ATOM 781 CD GLN A 100 35.460 34.974 60.999 1.00 82.56 C
|
| 782 |
+
ATOM 782 CG GLN A 100 36.481 35.596 60.064 1.00 86.11 C
|
| 783 |
+
ATOM 783 N GLN A 100 37.766 37.502 58.145 1.00 93.34 N
|
| 784 |
+
ATOM 784 NE2 GLN A 100 35.268 35.588 62.161 1.00 81.24 N
|
| 785 |
+
ATOM 785 O GLN A 100 36.115 37.979 56.034 1.00 92.70 O
|
| 786 |
+
ATOM 786 OE1 GLN A 100 34.849 33.949 60.678 1.00 82.65 O
|
| 787 |
+
ATOM 787 C GLU A 101 33.994 34.983 54.268 1.00 95.01 C
|
| 788 |
+
ATOM 788 CA GLU A 101 35.046 36.065 54.493 1.00 94.94 C
|
| 789 |
+
ATOM 789 CB GLU A 101 35.985 36.145 53.286 1.00 93.45 C
|
| 790 |
+
ATOM 790 CD GLU A 101 37.514 34.893 51.690 1.00 81.81 C
|
| 791 |
+
ATOM 791 CG GLU A 101 36.684 34.832 52.962 1.00 84.73 C
|
| 792 |
+
ATOM 792 N GLU A 101 35.803 35.818 55.717 1.00 94.85 N
|
| 793 |
+
ATOM 793 O GLU A 101 34.142 33.855 54.746 1.00 94.48 O
|
| 794 |
+
ATOM 794 OE1 GLU A 101 38.171 35.929 51.442 1.00 79.89 O
|
| 795 |
+
ATOM 795 OE2 GLU A 101 37.507 33.896 50.934 1.00 79.83 O
|
| 796 |
+
ATOM 796 C THR A 102 31.662 34.640 51.662 1.00 95.44 C
|
| 797 |
+
ATOM 797 CA THR A 102 31.971 34.374 53.132 1.00 95.38 C
|
| 798 |
+
ATOM 798 CB THR A 102 30.672 34.458 53.956 1.00 94.17 C
|
| 799 |
+
ATOM 799 CG2 THR A 102 30.931 34.140 55.425 1.00 75.28 C
|
| 800 |
+
ATOM 800 N THR A 102 32.973 35.311 53.627 1.00 95.36 N
|
| 801 |
+
ATOM 801 O THR A 102 31.812 35.768 51.184 1.00 94.98 O
|
| 802 |
+
ATOM 802 OG1 THR A 102 30.134 35.782 53.853 1.00 73.40 O
|
| 803 |
+
ATOM 803 C THR A 103 29.479 33.197 49.391 1.00 95.77 C
|
| 804 |
+
ATOM 804 CA THR A 103 30.912 33.692 49.561 1.00 95.74 C
|
| 805 |
+
ATOM 805 CB THR A 103 31.848 32.891 48.637 1.00 94.60 C
|
| 806 |
+
ATOM 806 CG2 THR A 103 31.437 33.039 47.176 1.00 73.84 C
|
| 807 |
+
ATOM 807 N THR A 103 31.332 33.592 50.955 1.00 95.73 N
|
| 808 |
+
ATOM 808 O THR A 103 29.133 32.110 49.855 1.00 95.40 O
|
| 809 |
+
ATOM 809 OG1 THR A 103 33.190 33.369 48.795 1.00 67.64 O
|
| 810 |
+
ATOM 810 C LEU A 104 27.124 33.622 46.921 1.00 95.73 C
|
| 811 |
+
ATOM 811 CA LEU A 104 27.290 33.651 48.437 1.00 95.78 C
|
| 812 |
+
ATOM 812 CB LEU A 104 26.322 34.667 49.048 1.00 95.25 C
|
| 813 |
+
ATOM 813 CD1 LEU A 104 27.453 35.290 51.198 1.00 87.86 C
|
| 814 |
+
ATOM 814 CD2 LEU A 104 24.952 35.401 51.020 1.00 87.50 C
|
| 815 |
+
ATOM 815 CG LEU A 104 26.210 34.663 50.574 1.00 93.16 C
|
| 816 |
+
ATOM 816 N LEU A 104 28.666 33.973 48.802 1.00 95.68 N
|
| 817 |
+
ATOM 817 O LEU A 104 27.290 34.645 46.254 1.00 95.35 O
|
| 818 |
+
ATOM 818 C VAL A 105 25.312 31.991 44.533 1.00 96.19 C
|
| 819 |
+
ATOM 819 CA VAL A 105 26.750 32.335 44.916 1.00 96.24 C
|
| 820 |
+
ATOM 820 CB VAL A 105 27.716 31.249 44.391 1.00 95.82 C
|
| 821 |
+
ATOM 821 CG1 VAL A 105 27.576 31.088 42.878 1.00 93.10 C
|
| 822 |
+
ATOM 822 CG2 VAL A 105 29.157 31.592 44.764 1.00 92.98 C
|
| 823 |
+
ATOM 823 N VAL A 105 26.852 32.489 46.363 1.00 96.20 N
|
| 824 |
+
ATOM 824 O VAL A 105 24.757 30.998 45.008 1.00 95.93 O
|
| 825 |
+
ATOM 825 C ARG A 106 23.534 32.101 41.627 1.00 95.81 C
|
| 826 |
+
ATOM 826 CA ARG A 106 23.434 32.545 43.082 1.00 96.04 C
|
| 827 |
+
ATOM 827 CB ARG A 106 22.558 33.796 43.189 1.00 95.49 C
|
| 828 |
+
ATOM 828 CD ARG A 106 21.506 35.528 44.683 1.00 90.54 C
|
| 829 |
+
ATOM 829 CG ARG A 106 22.192 34.171 44.616 1.00 93.01 C
|
| 830 |
+
ATOM 830 CZ ARG A 106 22.086 36.410 46.920 1.00 84.98 C
|
| 831 |
+
ATOM 831 N ARG A 106 24.756 32.796 43.646 1.00 96.03 N
|
| 832 |
+
ATOM 832 NE ARG A 106 21.203 35.912 46.060 1.00 88.27 N
|
| 833 |
+
ATOM 833 NH1 ARG A 106 23.351 36.596 46.561 1.00 76.26 N
|
| 834 |
+
ATOM 834 NH2 ARG A 106 21.703 36.724 48.149 1.00 74.72 N
|
| 835 |
+
ATOM 835 O ARG A 106 24.201 32.750 40.819 1.00 95.24 O
|
| 836 |
+
ATOM 836 C GLU A 107 21.427 30.019 39.689 1.00 95.86 C
|
| 837 |
+
ATOM 837 CA GLU A 107 22.801 30.612 39.991 1.00 95.95 C
|
| 838 |
+
ATOM 838 CB GLU A 107 23.892 29.573 39.719 1.00 95.03 C
|
| 839 |
+
ATOM 839 CD GLU A 107 24.937 27.354 40.381 1.00 82.62 C
|
| 840 |
+
ATOM 840 CG GLU A 107 23.790 28.331 40.591 1.00 87.37 C
|
| 841 |
+
ATOM 841 N GLU A 107 22.879 31.088 41.369 1.00 96.05 N
|
| 842 |
+
ATOM 842 O GLU A 107 20.733 29.555 40.594 1.00 95.37 O
|
| 843 |
+
ATOM 843 OE1 GLU A 107 25.250 27.030 39.213 1.00 78.66 O
|
| 844 |
+
ATOM 844 OE2 GLU A 107 25.525 26.909 41.392 1.00 78.84 O
|
| 845 |
+
ATOM 845 C LEU A 108 20.038 28.090 37.394 1.00 94.92 C
|
| 846 |
+
ATOM 846 CA LEU A 108 19.801 29.446 38.049 1.00 95.39 C
|
| 847 |
+
ATOM 847 CB LEU A 108 19.080 30.379 37.071 1.00 94.52 C
|
| 848 |
+
ATOM 848 CD1 LEU A 108 18.131 32.629 36.505 1.00 83.04 C
|
| 849 |
+
ATOM 849 CD2 LEU A 108 17.537 31.531 38.682 1.00 82.13 C
|
| 850 |
+
ATOM 850 CG LEU A 108 18.625 31.728 37.632 1.00 90.59 C
|
| 851 |
+
ATOM 851 N LEU A 108 21.059 30.040 38.487 1.00 95.49 N
|
| 852 |
+
ATOM 852 O LEU A 108 20.809 27.985 36.437 1.00 93.92 O
|
| 853 |
+
ATOM 853 C ILE A 109 18.085 25.151 37.340 1.00 94.35 C
|
| 854 |
+
ATOM 854 CA ILE A 109 19.488 25.732 37.501 1.00 94.61 C
|
| 855 |
+
ATOM 855 CB ILE A 109 20.332 24.841 38.438 1.00 93.76 C
|
| 856 |
+
ATOM 856 CD1 ILE A 109 22.613 24.662 39.593 1.00 83.51 C
|
| 857 |
+
ATOM 857 CG1 ILE A 109 21.732 25.440 38.626 1.00 88.53 C
|
| 858 |
+
ATOM 858 CG2 ILE A 109 20.416 23.412 37.895 1.00 88.07 C
|
| 859 |
+
ATOM 859 N ILE A 109 19.400 27.101 37.999 1.00 94.63 N
|
| 860 |
+
ATOM 860 O ILE A 109 17.345 25.017 38.317 1.00 93.51 O
|
| 861 |
+
ATOM 861 C ASP A 110 15.274 25.078 36.299 1.00 92.49 C
|
| 862 |
+
ATOM 862 CA ASP A 110 16.417 24.220 35.762 1.00 92.49 C
|
| 863 |
+
ATOM 863 CB ASP A 110 16.325 22.804 36.334 1.00 90.82 C
|
| 864 |
+
ATOM 864 CG ASP A 110 17.313 21.842 35.697 1.00 84.27 C
|
| 865 |
+
ATOM 865 N ASP A 110 17.713 24.815 36.076 1.00 92.73 N
|
| 866 |
+
ATOM 866 O ASP A 110 14.319 24.558 36.879 1.00 91.11 O
|
| 867 |
+
ATOM 867 OD1 ASP A 110 17.603 21.976 34.490 1.00 78.52 O
|
| 868 |
+
ATOM 868 OD2 ASP A 110 17.803 20.939 36.411 1.00 82.59 O
|
| 869 |
+
ATOM 869 C GLY A 111 14.307 27.594 38.003 1.00 92.93 C
|
| 870 |
+
ATOM 870 CA GLY A 111 14.341 27.241 36.528 1.00 92.64 C
|
| 871 |
+
ATOM 871 N GLY A 111 15.410 26.316 36.186 1.00 92.54 N
|
| 872 |
+
ATOM 872 O GLY A 111 13.462 28.377 38.440 1.00 92.06 O
|
| 873 |
+
ATOM 873 C LYS A 112 16.488 28.172 40.588 1.00 95.46 C
|
| 874 |
+
ATOM 874 CA LYS A 112 15.280 27.297 40.260 1.00 95.39 C
|
| 875 |
+
ATOM 875 CB LYS A 112 15.352 25.990 41.051 1.00 94.68 C
|
| 876 |
+
ATOM 876 CD LYS A 112 14.231 23.845 41.744 1.00 87.20 C
|
| 877 |
+
ATOM 877 CE LYS A 112 13.024 22.936 41.552 1.00 82.38 C
|
| 878 |
+
ATOM 878 CG LYS A 112 14.126 25.102 40.890 1.00 90.38 C
|
| 879 |
+
ATOM 879 N LYS A 112 15.200 27.027 38.828 1.00 95.25 N
|
| 880 |
+
ATOM 880 NZ LYS A 112 13.106 21.718 42.413 1.00 75.07 N
|
| 881 |
+
ATOM 881 O LYS A 112 17.513 28.103 39.907 1.00 95.20 O
|
| 882 |
+
ATOM 882 C LEU A 113 18.094 28.994 43.192 1.00 95.79 C
|
| 883 |
+
ATOM 883 CA LEU A 113 17.371 29.775 42.099 1.00 95.77 C
|
| 884 |
+
ATOM 884 CB LEU A 113 16.880 31.115 42.654 1.00 95.34 C
|
| 885 |
+
ATOM 885 CD1 LEU A 113 18.898 32.529 42.192 1.00 89.99 C
|
| 886 |
+
ATOM 886 CD2 LEU A 113 17.292 33.191 44.003 1.00 89.63 C
|
| 887 |
+
ATOM 887 CG LEU A 113 17.945 32.024 43.270 1.00 93.79 C
|
| 888 |
+
ATOM 888 N LEU A 113 16.254 29.004 41.562 1.00 95.62 N
|
| 889 |
+
ATOM 889 O LEU A 113 17.486 28.612 44.195 1.00 95.52 O
|
| 890 |
+
ATOM 890 C ILE A 114 21.214 28.975 44.499 1.00 96.13 C
|
| 891 |
+
ATOM 891 CA ILE A 114 20.234 27.994 43.860 1.00 96.15 C
|
| 892 |
+
ATOM 892 CB ILE A 114 20.998 26.826 43.196 1.00 95.67 C
|
| 893 |
+
ATOM 893 CD1 ILE A 114 18.908 25.346 43.234 1.00 82.26 C
|
| 894 |
+
ATOM 894 CG1 ILE A 114 20.034 25.941 42.399 1.00 91.14 C
|
| 895 |
+
ATOM 895 CG2 ILE A 114 21.752 26.008 44.248 1.00 91.09 C
|
| 896 |
+
ATOM 896 N ILE A 114 19.392 28.696 42.897 1.00 96.14 N
|
| 897 |
+
ATOM 897 O ILE A 114 21.985 29.636 43.800 1.00 95.87 O
|
| 898 |
+
ATOM 898 C LEU A 115 23.036 28.972 47.372 1.00 96.01 C
|
| 899 |
+
ATOM 899 CA LEU A 115 22.078 29.866 46.593 1.00 96.06 C
|
| 900 |
+
ATOM 900 CB LEU A 115 21.318 30.781 47.558 1.00 95.54 C
|
| 901 |
+
ATOM 901 CD1 LEU A 115 23.082 32.551 47.757 1.00 84.99 C
|
| 902 |
+
ATOM 902 CD2 LEU A 115 21.281 32.375 49.496 1.00 84.17 C
|
| 903 |
+
ATOM 903 CG LEU A 115 22.169 31.602 48.527 1.00 93.03 C
|
| 904 |
+
ATOM 904 N LEU A 115 21.145 29.068 45.804 1.00 95.97 N
|
| 905 |
+
ATOM 905 O LEU A 115 22.604 28.157 48.192 1.00 95.68 O
|
| 906 |
+
ATOM 906 C THR A 116 26.098 29.352 48.693 1.00 96.19 C
|
| 907 |
+
ATOM 907 CA THR A 116 25.339 28.378 47.797 1.00 96.31 C
|
| 908 |
+
ATOM 908 CB THR A 116 26.327 27.671 46.849 1.00 95.97 C
|
| 909 |
+
ATOM 909 CG2 THR A 116 27.387 26.905 47.633 1.00 94.05 C
|
| 910 |
+
ATOM 910 N THR A 116 24.293 29.069 47.051 1.00 96.28 N
|
| 911 |
+
ATOM 911 O THR A 116 26.687 30.320 48.208 1.00 95.88 O
|
| 912 |
+
ATOM 912 OG1 THR A 116 25.607 26.754 46.017 1.00 91.63 O
|
| 913 |
+
ATOM 913 C LEU A 117 27.983 29.122 51.537 1.00 95.60 C
|
| 914 |
+
ATOM 914 CA LEU A 117 26.767 29.876 51.009 1.00 95.82 C
|
| 915 |
+
ATOM 915 CB LEU A 117 25.828 30.230 52.164 1.00 95.09 C
|
| 916 |
+
ATOM 916 CD1 LEU A 117 23.505 30.761 52.946 1.00 75.81 C
|
| 917 |
+
ATOM 917 CD2 LEU A 117 24.673 32.303 51.348 1.00 74.88 C
|
| 918 |
+
ATOM 918 CG LEU A 117 24.486 30.853 51.781 1.00 89.62 C
|
| 919 |
+
ATOM 919 N LEU A 117 26.064 29.088 50.002 1.00 95.77 N
|
| 920 |
+
ATOM 920 O LEU A 117 27.874 27.958 51.928 1.00 95.04 O
|
| 921 |
+
ATOM 921 C THR A 118 31.045 30.036 53.051 1.00 95.72 C
|
| 922 |
+
ATOM 922 CA THR A 118 30.335 29.169 52.015 1.00 96.00 C
|
| 923 |
+
ATOM 923 CB THR A 118 31.289 28.883 50.841 1.00 95.54 C
|
| 924 |
+
ATOM 924 CG2 THR A 118 32.518 28.109 51.308 1.00 92.53 C
|
| 925 |
+
ATOM 925 N THR A 118 29.109 29.813 51.555 1.00 96.01 N
|
| 926 |
+
ATOM 926 O THR A 118 31.273 31.225 52.822 1.00 95.17 O
|
| 927 |
+
ATOM 927 OG1 THR A 118 30.600 28.112 49.849 1.00 90.50 O
|
| 928 |
+
ATOM 928 C HIS A 119 33.130 29.030 55.762 1.00 95.00 C
|
| 929 |
+
ATOM 929 CA HIS A 119 32.184 30.081 55.192 1.00 95.48 C
|
| 930 |
+
ATOM 930 CB HIS A 119 31.329 30.680 56.311 1.00 94.86 C
|
| 931 |
+
ATOM 931 CD2 HIS A 119 32.929 32.413 57.390 1.00 84.31 C
|
| 932 |
+
ATOM 932 CE1 HIS A 119 32.951 31.594 59.423 1.00 86.72 C
|
| 933 |
+
ATOM 933 CG HIS A 119 32.130 31.320 57.400 1.00 91.86 C
|
| 934 |
+
ATOM 934 N HIS A 119 31.335 29.515 54.149 1.00 95.50 N
|
| 935 |
+
ATOM 935 ND1 HIS A 119 32.165 30.828 58.686 1.00 82.26 N
|
| 936 |
+
ATOM 936 NE2 HIS A 119 33.428 32.562 58.661 1.00 87.94 N
|
| 937 |
+
ATOM 937 O HIS A 119 32.691 28.081 56.415 1.00 93.91 O
|
| 938 |
+
ATOM 938 C GLY A 120 35.115 26.972 55.256 1.00 93.68 C
|
| 939 |
+
ATOM 939 CA GLY A 120 35.378 28.256 56.020 1.00 93.69 C
|
| 940 |
+
ATOM 940 N GLY A 120 34.463 29.330 55.666 1.00 93.95 N
|
| 941 |
+
ATOM 941 O GLY A 120 35.081 26.972 54.024 1.00 92.36 O
|
| 942 |
+
ATOM 942 C THR A 121 33.114 24.352 55.332 1.00 93.48 C
|
| 943 |
+
ATOM 943 CA THR A 121 34.613 24.636 55.364 1.00 93.82 C
|
| 944 |
+
ATOM 944 CB THR A 121 35.335 23.505 56.117 1.00 92.35 C
|
| 945 |
+
ATOM 945 CG2 THR A 121 36.849 23.678 56.049 1.00 83.83 C
|
| 946 |
+
ATOM 946 N THR A 121 34.880 25.933 55.974 1.00 93.90 N
|
| 947 |
+
ATOM 947 O THR A 121 32.679 23.339 54.780 1.00 92.22 O
|
| 948 |
+
ATOM 948 OG1 THR A 121 34.926 23.514 57.490 1.00 85.64 O
|
| 949 |
+
ATOM 949 C ALA A 122 30.263 25.498 54.612 1.00 95.47 C
|
| 950 |
+
ATOM 950 CA ALA A 122 30.891 25.044 55.925 1.00 95.36 C
|
| 951 |
+
ATOM 951 CB ALA A 122 30.269 25.797 57.098 1.00 94.63 C
|
| 952 |
+
ATOM 952 N ALA A 122 32.339 25.235 55.908 1.00 95.13 N
|
| 953 |
+
ATOM 953 O ALA A 122 30.519 26.611 54.146 1.00 95.16 O
|
| 954 |
+
ATOM 954 C VAL A 123 27.262 24.681 52.976 1.00 95.83 C
|
| 955 |
+
ATOM 955 CA VAL A 123 28.754 24.934 52.772 1.00 96.04 C
|
| 956 |
+
ATOM 956 CB VAL A 123 29.278 24.098 51.583 1.00 95.39 C
|
| 957 |
+
ATOM 957 CG1 VAL A 123 28.512 24.436 50.306 1.00 90.74 C
|
| 958 |
+
ATOM 958 CG2 VAL A 123 30.775 24.328 51.388 1.00 90.84 C
|
| 959 |
+
ATOM 959 N VAL A 123 29.479 24.631 54.001 1.00 95.99 N
|
| 960 |
+
ATOM 960 O VAL A 123 26.865 23.607 53.436 1.00 95.37 O
|
| 961 |
+
ATOM 961 C CYS A 124 24.435 25.865 51.344 1.00 95.85 C
|
| 962 |
+
ATOM 962 CA CYS A 124 25.039 25.604 52.719 1.00 95.90 C
|
| 963 |
+
ATOM 963 CB CYS A 124 24.506 26.626 53.723 1.00 95.23 C
|
| 964 |
+
ATOM 964 N CYS A 124 26.497 25.652 52.666 1.00 95.85 N
|
| 965 |
+
ATOM 965 O CYS A 124 24.926 26.713 50.596 1.00 95.44 O
|
| 966 |
+
ATOM 966 SG CYS A 124 22.719 26.865 53.638 1.00 82.35 S
|
| 967 |
+
ATOM 967 C THR A 125 21.241 25.543 50.040 1.00 96.00 C
|
| 968 |
+
ATOM 968 CA THR A 125 22.719 25.290 49.762 1.00 96.15 C
|
| 969 |
+
ATOM 969 CB THR A 125 22.867 24.087 48.812 1.00 95.34 C
|
| 970 |
+
ATOM 970 CG2 THR A 125 22.152 24.340 47.489 1.00 79.37 C
|
| 971 |
+
ATOM 971 N THR A 125 23.450 25.074 51.006 1.00 96.18 N
|
| 972 |
+
ATOM 972 O THR A 125 20.610 24.802 50.797 1.00 95.53 O
|
| 973 |
+
ATOM 973 OG1 THR A 125 24.258 23.857 48.554 1.00 71.20 O
|
| 974 |
+
ATOM 974 C ARG A 126 18.698 26.949 48.128 1.00 95.15 C
|
| 975 |
+
ATOM 975 CA ARG A 126 19.315 26.881 49.521 1.00 95.22 C
|
| 976 |
+
ATOM 976 CB ARG A 126 19.116 28.213 50.248 1.00 94.62 C
|
| 977 |
+
ATOM 977 CD ARG A 126 19.447 29.574 52.341 1.00 89.72 C
|
| 978 |
+
ATOM 978 CG ARG A 126 19.606 28.209 51.686 1.00 91.91 C
|
| 979 |
+
ATOM 979 CZ ARG A 126 17.705 29.965 54.052 1.00 82.86 C
|
| 980 |
+
ATOM 980 N ARG A 126 20.731 26.540 49.451 1.00 95.20 N
|
| 981 |
+
ATOM 981 NE ARG A 126 18.075 29.802 52.785 1.00 86.49 N
|
| 982 |
+
ATOM 982 NH1 ARG A 126 18.602 29.928 55.030 1.00 75.38 N
|
| 983 |
+
ATOM 983 NH2 ARG A 126 16.428 30.166 54.344 1.00 74.31 N
|
| 984 |
+
ATOM 984 O ARG A 126 19.310 27.481 47.199 1.00 94.73 O
|
| 985 |
+
ATOM 985 C THR A 127 15.546 27.185 46.763 1.00 95.41 C
|
| 986 |
+
ATOM 986 CA THR A 127 16.833 26.367 46.707 1.00 95.51 C
|
| 987 |
+
ATOM 987 CB THR A 127 16.505 24.916 46.306 1.00 94.99 C
|
| 988 |
+
ATOM 988 CG2 THR A 127 15.885 24.857 44.915 1.00 92.04 C
|
| 989 |
+
ATOM 989 N THR A 127 17.533 26.416 47.986 1.00 95.44 N
|
| 990 |
+
ATOM 990 O THR A 127 14.740 27.022 47.681 1.00 95.00 O
|
| 991 |
+
ATOM 991 OG1 THR A 127 17.711 24.142 46.313 1.00 90.68 O
|
| 992 |
+
ATOM 992 C TYR A 128 13.427 28.639 44.421 1.00 94.97 C
|
| 993 |
+
ATOM 993 CA TYR A 128 14.213 28.914 45.698 1.00 95.27 C
|
| 994 |
+
ATOM 994 CB TYR A 128 14.620 30.389 45.753 1.00 94.98 C
|
| 995 |
+
ATOM 995 CD1 TYR A 128 14.743 31.469 48.033 1.00 92.67 C
|
| 996 |
+
ATOM 996 CD2 TYR A 128 16.708 30.420 47.169 1.00 92.26 C
|
| 997 |
+
ATOM 997 CE1 TYR A 128 15.431 31.820 49.191 1.00 92.19 C
|
| 998 |
+
ATOM 998 CE2 TYR A 128 17.406 30.765 48.322 1.00 92.00 C
|
| 999 |
+
ATOM 999 CG TYR A 128 15.371 30.766 47.007 1.00 94.32 C
|
| 1000 |
+
ATOM 1000 CZ TYR A 128 16.759 31.464 49.326 1.00 90.97 C
|
| 1001 |
+
ATOM 1001 N TYR A 128 15.388 28.054 45.784 1.00 95.17 N
|
| 1002 |
+
ATOM 1002 O TYR A 128 14.006 28.265 43.398 1.00 94.40 O
|
| 1003 |
+
ATOM 1003 OH TYR A 128 17.445 31.807 50.469 1.00 88.72 O
|
| 1004 |
+
ATOM 1004 C GLU A 129 10.643 30.163 43.057 1.00 94.91 C
|
| 1005 |
+
ATOM 1005 CA GLU A 129 11.268 28.796 43.321 1.00 95.06 C
|
| 1006 |
+
ATOM 1006 CB GLU A 129 10.173 27.744 43.517 1.00 93.98 C
|
| 1007 |
+
ATOM 1007 CD GLU A 129 9.571 25.278 43.597 1.00 81.54 C
|
| 1008 |
+
ATOM 1008 CG GLU A 129 10.669 26.311 43.399 1.00 85.85 C
|
| 1009 |
+
ATOM 1009 N GLU A 129 12.154 28.836 44.481 1.00 95.11 N
|
| 1010 |
+
ATOM 1010 O GLU A 129 10.301 30.886 43.995 1.00 94.30 O
|
| 1011 |
+
ATOM 1011 OE1 GLU A 129 8.420 25.666 43.899 1.00 77.50 O
|
| 1012 |
+
ATOM 1012 OE2 GLU A 129 9.864 24.070 43.450 1.00 77.54 O
|
| 1013 |
+
ATOM 1013 C LYS A 130 8.487 31.769 41.740 1.00 93.34 C
|
| 1014 |
+
ATOM 1014 CA LYS A 130 9.977 31.721 41.418 1.00 94.17 C
|
| 1015 |
+
ATOM 1015 CB LYS A 130 10.201 31.985 39.930 1.00 92.68 C
|
| 1016 |
+
ATOM 1016 CD LYS A 130 10.558 33.698 38.119 1.00 82.17 C
|
| 1017 |
+
ATOM 1017 CE LYS A 130 10.563 35.184 37.783 1.00 76.16 C
|
| 1018 |
+
ATOM 1018 CG LYS A 130 10.039 33.445 39.528 1.00 84.88 C
|
| 1019 |
+
ATOM 1019 N LYS A 130 10.557 30.438 41.804 1.00 94.44 N
|
| 1020 |
+
ATOM 1020 NZ LYS A 130 11.176 35.447 36.447 1.00 69.56 N
|
| 1021 |
+
ATOM 1021 O LYS A 130 7.777 30.774 41.574 1.00 91.74 O
|
| 1022 |
+
ATOM 1022 C GLU A 131 5.883 33.570 41.164 1.00 86.99 C
|
| 1023 |
+
ATOM 1023 CA GLU A 131 6.612 33.108 42.423 1.00 89.49 C
|
| 1024 |
+
ATOM 1024 CB GLU A 131 6.390 34.112 43.557 1.00 85.98 C
|
| 1025 |
+
ATOM 1025 CD GLU A 131 4.824 34.980 45.360 1.00 73.17 C
|
| 1026 |
+
ATOM 1026 CG GLU A 131 4.996 34.052 44.167 1.00 76.23 C
|
| 1027 |
+
ATOM 1027 N GLU A 131 8.038 32.927 42.170 1.00 91.45 N
|
| 1028 |
+
ATOM 1028 O GLU A 131 6.428 34.346 40.375 1.00 81.50 O
|
| 1029 |
+
ATOM 1029 OE1 GLU A 131 5.784 35.703 45.711 1.00 69.84 O
|
| 1030 |
+
ATOM 1030 OE2 GLU A 131 3.720 34.982 45.948 1.00 68.31 O
|
| 1031 |
+
TER 1031 GLU A 131
|
| 1032 |
+
END
|
1hmr/1hmr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o3e/1o3e_ligand.mol2
ADDED
|
@@ -0,0 +1,105 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o3e_ligand
|
| 7 |
+
43 46 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 44.3120 -3.0750 26.4970 C.ar 1 696 0.0081
|
| 14 |
+
2 C2 44.6700 -1.6920 26.4710 C.ar 1 696 -0.0716
|
| 15 |
+
3 C3 44.6720 -0.8720 27.6030 C.ar 1 696 -0.0437
|
| 16 |
+
4 C4 44.3020 -1.4620 28.7630 C.ar 1 696 0.0625
|
| 17 |
+
5 C5 43.9530 -2.7800 28.8630 C.ar 1 696 -0.0269
|
| 18 |
+
6 C6 43.9430 -3.6280 27.7490 C.ar 1 696 -0.0699
|
| 19 |
+
7 C7 44.3430 -3.8310 25.3190 C.cat 1 696 0.2284
|
| 20 |
+
8 N1 44.0400 -5.1120 25.3400 N.pl3 1 696 -0.2733
|
| 21 |
+
9 N2 44.6870 -3.2250 24.1970 N.pl3 1 696 -0.2733
|
| 22 |
+
10 N3 44.2120 -1.0010 29.9660 N.pl3 1 696 -0.2762
|
| 23 |
+
11 CN4 43.6470 -3.1350 30.1200 C.2 1 696 -0.0577
|
| 24 |
+
12 C8 43.8430 -1.9850 30.7110 C.2 1 696 0.0606
|
| 25 |
+
13 C1' 43.5710 -1.8430 32.0690 C.ar 1 696 0.0381
|
| 26 |
+
14 C2' 43.3280 -2.9750 32.8530 C.ar 1 696 -0.0591
|
| 27 |
+
15 C3' 43.0450 -2.8810 34.2010 C.ar 1 696 -0.0712
|
| 28 |
+
16 C4' 42.9980 -1.6440 34.8050 C.ar 1 696 -0.0615
|
| 29 |
+
17 C5' 43.2290 -0.4620 34.0680 C.ar 1 696 0.0146
|
| 30 |
+
18 C6' 43.5180 -0.5850 32.6990 C.ar 1 696 0.1121
|
| 31 |
+
19 O6' 43.7790 0.5550 31.9530 O.3 1 696 -0.3267
|
| 32 |
+
20 C1'' 43.1620 0.7840 34.7020 C.ar 1 696 -0.0215
|
| 33 |
+
21 C2'' 44.1870 1.7290 34.5880 C.ar 1 696 -0.0570
|
| 34 |
+
22 C3'' 44.1240 2.9570 35.2250 C.ar 1 696 -0.0632
|
| 35 |
+
23 C4'' 43.0300 3.2880 36.0040 C.ar 1 696 -0.0635
|
| 36 |
+
24 C5'' 41.9850 2.3730 36.1400 C.ar 1 696 -0.0632
|
| 37 |
+
25 C6'' 42.0560 1.1370 35.4920 C.ar 1 696 -0.0570
|
| 38 |
+
26 H1 44.9558 -1.2546 25.5212 H 1 696 0.0528
|
| 39 |
+
27 H2 44.9531 0.1738 27.5544 H 1 696 0.0539
|
| 40 |
+
28 H3 43.6628 -4.6712 27.8407 H 1 696 0.0531
|
| 41 |
+
29 H4 44.0651 -5.6615 24.4692 H 1 696 0.3180
|
| 42 |
+
30 H5 43.7778 -5.5647 26.2273 H 1 696 0.3180
|
| 43 |
+
31 H6 44.9201 -2.2217 24.2041 H 1 696 0.3180
|
| 44 |
+
32 H7 44.7222 -3.7557 23.3149 H 1 696 0.3180
|
| 45 |
+
33 H8 44.3988 -0.0349 30.2704 H 1 696 0.2230
|
| 46 |
+
34 H9 43.3301 -4.0942 30.5267 H 1 696 0.0294
|
| 47 |
+
35 H10 43.3628 -3.9542 32.3892 H 1 696 0.0593
|
| 48 |
+
36 H11 42.8605 -3.7774 34.7819 H 1 696 0.0530
|
| 49 |
+
37 H12 42.7799 -1.5768 35.8647 H 1 696 0.0593
|
| 50 |
+
38 H13 43.9550 0.3093 31.0524 H 1 696 0.2521
|
| 51 |
+
39 H14 45.0555 1.4933 33.9837 H 1 696 0.0606
|
| 52 |
+
40 H15 44.9380 3.6640 35.1123 H 1 696 0.0613
|
| 53 |
+
41 H16 42.9848 4.2487 36.5040 H 1 696 0.0603
|
| 54 |
+
42 H17 41.1211 2.6203 36.7463 H 1 696 0.0613
|
| 55 |
+
43 H18 41.2381 0.4341 35.6017 H 1 696 0.0606
|
| 56 |
+
@<TRIPOS>BOND
|
| 57 |
+
1 1 2 ar
|
| 58 |
+
2 1 6 ar
|
| 59 |
+
3 1 7 1
|
| 60 |
+
4 2 3 ar
|
| 61 |
+
5 2 26 1
|
| 62 |
+
6 3 4 ar
|
| 63 |
+
7 3 27 1
|
| 64 |
+
8 4 5 ar
|
| 65 |
+
9 4 10 1
|
| 66 |
+
10 5 6 ar
|
| 67 |
+
11 5 11 1
|
| 68 |
+
12 6 28 1
|
| 69 |
+
13 7 8 ar
|
| 70 |
+
14 7 9 ar
|
| 71 |
+
15 8 29 1
|
| 72 |
+
16 8 30 1
|
| 73 |
+
17 9 31 1
|
| 74 |
+
18 9 32 1
|
| 75 |
+
19 10 12 1
|
| 76 |
+
20 10 33 1
|
| 77 |
+
21 11 12 2
|
| 78 |
+
22 12 13 1
|
| 79 |
+
23 13 14 ar
|
| 80 |
+
24 13 18 ar
|
| 81 |
+
25 14 15 ar
|
| 82 |
+
26 11 34 1
|
| 83 |
+
27 15 16 ar
|
| 84 |
+
28 14 35 1
|
| 85 |
+
29 16 17 ar
|
| 86 |
+
30 15 36 1
|
| 87 |
+
31 17 18 ar
|
| 88 |
+
32 17 20 1
|
| 89 |
+
33 18 19 1
|
| 90 |
+
34 20 21 ar
|
| 91 |
+
35 20 25 ar
|
| 92 |
+
36 21 22 ar
|
| 93 |
+
37 16 37 1
|
| 94 |
+
38 22 23 ar
|
| 95 |
+
39 19 38 1
|
| 96 |
+
40 23 24 ar
|
| 97 |
+
41 21 39 1
|
| 98 |
+
42 24 25 ar
|
| 99 |
+
43 22 40 1
|
| 100 |
+
44 23 41 1
|
| 101 |
+
45 24 42 1
|
| 102 |
+
46 25 43 1
|
| 103 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 104 |
+
1 696 1
|
| 105 |
+
|
1o3e/1o3e_ligand.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o3e_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
44.3120 -3.0750 26.4970 C 0 0 0 0 0
|
| 6 |
+
44.6700 -1.6920 26.4710 C 0 0 0 0 0
|
| 7 |
+
44.6720 -0.8720 27.6030 C 0 0 0 0 0
|
| 8 |
+
44.3020 -1.4620 28.7630 C 0 0 0 0 0
|
| 9 |
+
43.9530 -2.7800 28.8630 C 0 0 0 0 0
|
| 10 |
+
43.9430 -3.6280 27.7490 C 0 0 0 0 0
|
| 11 |
+
44.3430 -3.8310 25.3190 C 0 0 0 0 0
|
| 12 |
+
44.0400 -5.1120 25.3400 N 0 0 0 0 0
|
| 13 |
+
44.6870 -3.2250 24.1970 N 0 0 0 0 0
|
| 14 |
+
44.2120 -1.0010 29.9660 N 0 0 0 0 0
|
| 15 |
+
43.6470 -3.1350 30.1200 C 0 0 0 0 0
|
| 16 |
+
43.8430 -1.9850 30.7110 C 0 0 0 0 0
|
| 17 |
+
43.5710 -1.8430 32.0690 C 0 0 0 0 0
|
| 18 |
+
43.3280 -2.9750 32.8530 C 0 0 0 0 0
|
| 19 |
+
43.0450 -2.8810 34.2010 C 0 0 0 0 0
|
| 20 |
+
42.9980 -1.6440 34.8050 C 0 0 0 0 0
|
| 21 |
+
43.2290 -0.4620 34.0680 C 0 0 0 0 0
|
| 22 |
+
43.5180 -0.5850 32.6990 C 0 0 0 0 0
|
| 23 |
+
43.7790 0.5550 31.9530 O 0 0 0 0 0
|
| 24 |
+
43.1620 0.7840 34.7020 C 0 0 0 0 0
|
| 25 |
+
44.1870 1.7290 34.5880 C 0 0 0 0 0
|
| 26 |
+
44.1240 2.9570 35.2250 C 0 0 0 0 0
|
| 27 |
+
43.0300 3.2880 36.0040 C 0 0 0 0 0
|
| 28 |
+
41.9850 2.3730 36.1400 C 0 0 0 0 0
|
| 29 |
+
42.0560 1.1370 35.4920 C 0 0 0 0 0
|
| 30 |
+
44.9573 -1.2522 25.5159 H 0 0 0 0 0
|
| 31 |
+
44.9547 0.1796 27.5542 H 0 0 0 0 0
|
| 32 |
+
43.6613 -4.6769 27.8412 H 0 0 0 0 0
|
| 33 |
+
44.0682 -5.6569 24.4782 H 0 0 0 0 0
|
| 34 |
+
44.7219 -3.7505 23.3235 H 0 0 0 0 0
|
| 35 |
+
44.9178 -2.2315 24.2040 H 0 0 0 0 0
|
| 36 |
+
43.3298 -4.0951 30.5271 H 0 0 0 0 0
|
| 37 |
+
43.3630 -3.9596 32.3867 H 0 0 0 0 0
|
| 38 |
+
42.8594 -3.7824 34.7851 H 0 0 0 0 0
|
| 39 |
+
42.7786 -1.5764 35.8706 H 0 0 0 0 0
|
| 40 |
+
43.7051 1.3287 32.5165 H 0 0 0 0 0
|
| 41 |
+
45.0603 1.4920 33.9804 H 0 0 0 0 0
|
| 42 |
+
44.9425 3.6679 35.1117 H 0 0 0 0 0
|
| 43 |
+
42.9845 4.2541 36.5068 H 0 0 0 0 0
|
| 44 |
+
41.1163 2.6217 36.7497 H 0 0 0 0 0
|
| 45 |
+
41.2335 0.4302 35.6023 H 0 0 0 0 0
|
| 46 |
+
1 2 4 0 0 0
|
| 47 |
+
1 6 4 0 0 0
|
| 48 |
+
1 7 1 0 0 0
|
| 49 |
+
2 3 4 0 0 0
|
| 50 |
+
3 4 4 0 0 0
|
| 51 |
+
4 5 4 0 0 0
|
| 52 |
+
4 10 4 0 0 0
|
| 53 |
+
5 6 4 0 0 0
|
| 54 |
+
5 11 4 0 0 0
|
| 55 |
+
7 8 2 0 0 0
|
| 56 |
+
7 9 1 0 0 0
|
| 57 |
+
10 12 4 0 0 0
|
| 58 |
+
11 12 4 0 0 0
|
| 59 |
+
12 13 1 0 0 0
|
| 60 |
+
13 14 4 0 0 0
|
| 61 |
+
13 18 4 0 0 0
|
| 62 |
+
14 15 4 0 0 0
|
| 63 |
+
15 16 4 0 0 0
|
| 64 |
+
16 17 4 0 0 0
|
| 65 |
+
17 18 4 0 0 0
|
| 66 |
+
17 20 1 0 0 0
|
| 67 |
+
18 19 1 0 0 0
|
| 68 |
+
20 21 4 0 0 0
|
| 69 |
+
20 25 4 0 0 0
|
| 70 |
+
21 22 4 0 0 0
|
| 71 |
+
22 23 4 0 0 0
|
| 72 |
+
23 24 4 0 0 0
|
| 73 |
+
24 25 4 0 0 0
|
| 74 |
+
2 26 1 0 0 0
|
| 75 |
+
3 27 1 0 0 0
|
| 76 |
+
6 28 1 0 0 0
|
| 77 |
+
8 29 1 0 0 0
|
| 78 |
+
9 30 1 0 0 0
|
| 79 |
+
9 31 1 0 0 0
|
| 80 |
+
11 32 1 0 0 0
|
| 81 |
+
14 33 1 0 0 0
|
| 82 |
+
15 34 1 0 0 0
|
| 83 |
+
16 35 1 0 0 0
|
| 84 |
+
19 36 1 0 0 0
|
| 85 |
+
21 37 1 0 0 0
|
| 86 |
+
22 38 1 0 0 0
|
| 87 |
+
23 39 1 0 0 0
|
| 88 |
+
24 40 1 0 0 0
|
| 89 |
+
25 41 1 0 0 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
1o3e/1o3e_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o3e/1o3e_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1u6q/1u6q_ligand.mol2
ADDED
|
@@ -0,0 +1,101 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1u6q_ligand
|
| 7 |
+
41 44 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 23.0250 15.7430 33.2780 C.ar 1 745 -0.0368
|
| 14 |
+
2 C2 21.7010 15.7210 32.7100 C.ar 1 745 -0.0545
|
| 15 |
+
3 C3 20.7990 16.7990 32.9850 C.ar 1 745 -0.0259
|
| 16 |
+
4 C4 21.2670 17.9470 33.7650 C.ar 1 745 -0.0222
|
| 17 |
+
5 C5 22.6430 17.9910 34.2100 C.ar 1 745 -0.0567
|
| 18 |
+
6 C6 23.5350 16.9180 33.9280 C.ar 1 745 -0.0562
|
| 19 |
+
7 C10 19.4440 16.7860 32.5130 C.ar 1 745 -0.0578
|
| 20 |
+
8 C11 18.5540 17.8310 32.8520 C.ar 1 745 -0.0585
|
| 21 |
+
9 C12 18.9810 18.9290 33.6570 C.ar 1 745 0.0243
|
| 22 |
+
10 C13 20.3580 18.9930 34.0530 C.ar 1 745 -0.0515
|
| 23 |
+
11 C17 18.0710 20.0100 34.0050 C.cat 1 745 0.2344
|
| 24 |
+
12 N18 16.7930 19.7920 33.9730 N.pl3 1 745 -0.2724
|
| 25 |
+
13 N19 18.4780 21.2580 34.2300 N.pl3 1 745 -0.2724
|
| 26 |
+
14 C23 23.9560 14.6350 33.4210 C.3 1 745 0.0076
|
| 27 |
+
15 C24 24.8640 14.8000 32.0590 C.3 1 745 0.0075
|
| 28 |
+
16 C25 25.9450 14.1780 31.1900 C.ar 1 745 -0.0376
|
| 29 |
+
17 C26 26.7970 14.7920 30.2100 C.ar 1 745 -0.0599
|
| 30 |
+
18 C27 27.5160 13.9460 29.3030 C.ar 1 745 -0.0685
|
| 31 |
+
19 C28 27.4080 12.5500 29.4060 C.ar 1 745 -0.0687
|
| 32 |
+
20 C29 26.8100 11.9720 30.5180 C.ar 1 745 -0.0685
|
| 33 |
+
21 C30 26.0970 12.7820 31.3880 C.ar 1 745 -0.0599
|
| 34 |
+
22 C7 25.4190 14.3480 33.3900 C.3 1 745 -0.0236
|
| 35 |
+
23 H1 21.3902 14.8955 32.0799 H 1 745 0.0531
|
| 36 |
+
24 H2 22.9990 18.8515 34.7649 H 1 745 0.0620
|
| 37 |
+
25 H3 24.5822 16.9866 34.1994 H 1 745 0.0586
|
| 38 |
+
26 H4 19.0997 15.9677 31.8910 H 1 745 0.0603
|
| 39 |
+
27 H5 17.5311 17.7975 32.4947 H 1 745 0.0611
|
| 40 |
+
28 H6 20.7124 19.8668 34.5877 H 1 745 0.0619
|
| 41 |
+
29 H7 16.1356 20.5466 34.2165 H 1 745 0.3181
|
| 42 |
+
30 H8 16.4354 18.8643 33.7041 H 1 745 0.3181
|
| 43 |
+
31 H9 19.4847 21.4733 34.2631 H 1 745 0.3181
|
| 44 |
+
32 H10 17.7861 22.0079 34.3709 H 1 745 0.3181
|
| 45 |
+
33 H11 23.3618 13.7520 33.6988 H 1 745 0.0490
|
| 46 |
+
34 H12 24.7750 15.8334 31.6928 H 1 745 0.0488
|
| 47 |
+
35 H13 26.8941 15.8704 30.1574 H 1 745 0.0557
|
| 48 |
+
36 H14 28.1441 14.3850 28.5363 H 1 745 0.0599
|
| 49 |
+
37 H15 27.7937 11.9197 28.6129 H 1 745 0.0559
|
| 50 |
+
38 H16 26.8991 10.9075 30.7022 H 1 745 0.0599
|
| 51 |
+
39 H17 25.6354 12.3286 32.2577 H 1 745 0.0557
|
| 52 |
+
40 H18 25.7587 13.3074 33.4981 H 1 745 0.0318
|
| 53 |
+
41 H19 26.1030 15.0155 33.9346 H 1 745 0.0318
|
| 54 |
+
@<TRIPOS>BOND
|
| 55 |
+
1 1 2 ar
|
| 56 |
+
2 1 6 ar
|
| 57 |
+
3 1 14 1
|
| 58 |
+
4 2 3 ar
|
| 59 |
+
5 3 4 ar
|
| 60 |
+
6 3 7 ar
|
| 61 |
+
7 4 5 ar
|
| 62 |
+
8 4 10 ar
|
| 63 |
+
9 5 6 ar
|
| 64 |
+
10 7 8 ar
|
| 65 |
+
11 8 9 ar
|
| 66 |
+
12 9 10 ar
|
| 67 |
+
13 9 11 1
|
| 68 |
+
14 11 12 ar
|
| 69 |
+
15 11 13 ar
|
| 70 |
+
16 14 15 1
|
| 71 |
+
17 14 22 1
|
| 72 |
+
18 15 16 1
|
| 73 |
+
19 15 22 1
|
| 74 |
+
20 16 17 ar
|
| 75 |
+
21 16 21 ar
|
| 76 |
+
22 17 18 ar
|
| 77 |
+
23 18 19 ar
|
| 78 |
+
24 19 20 ar
|
| 79 |
+
25 20 21 ar
|
| 80 |
+
26 2 23 1
|
| 81 |
+
27 5 24 1
|
| 82 |
+
28 6 25 1
|
| 83 |
+
29 7 26 1
|
| 84 |
+
30 8 27 1
|
| 85 |
+
31 10 28 1
|
| 86 |
+
32 12 29 1
|
| 87 |
+
33 12 30 1
|
| 88 |
+
34 13 31 1
|
| 89 |
+
35 13 32 1
|
| 90 |
+
36 14 33 1
|
| 91 |
+
37 15 34 1
|
| 92 |
+
38 17 35 1
|
| 93 |
+
39 18 36 1
|
| 94 |
+
40 19 37 1
|
| 95 |
+
41 20 38 1
|
| 96 |
+
42 21 39 1
|
| 97 |
+
43 22 40 1
|
| 98 |
+
44 22 41 1
|
| 99 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 100 |
+
1 745 1
|
| 101 |
+
|
1u6q/1u6q_ligand.sdf
ADDED
|
@@ -0,0 +1,89 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1u6q_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
40 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
23.0250 15.7430 33.2780 C 0 0 0 0 0
|
| 6 |
+
21.7010 15.7210 32.7100 C 0 0 0 0 0
|
| 7 |
+
20.7990 16.7990 32.9850 C 0 0 0 0 0
|
| 8 |
+
21.2670 17.9470 33.7650 C 0 0 0 0 0
|
| 9 |
+
22.6430 17.9910 34.2100 C 0 0 0 0 0
|
| 10 |
+
23.5350 16.9180 33.9280 C 0 0 0 0 0
|
| 11 |
+
19.4440 16.7860 32.5130 C 0 0 0 0 0
|
| 12 |
+
18.5540 17.8310 32.8520 C 0 0 0 0 0
|
| 13 |
+
18.9810 18.9290 33.6570 C 0 0 0 0 0
|
| 14 |
+
20.3580 18.9930 34.0530 C 0 0 0 0 0
|
| 15 |
+
18.0710 20.0100 34.0050 C 0 0 0 0 0
|
| 16 |
+
16.7930 19.7920 33.9730 N 0 0 0 0 0
|
| 17 |
+
18.4780 21.2580 34.2300 N 0 0 0 0 0
|
| 18 |
+
23.9560 14.6350 33.4210 C 0 0 0 0 0
|
| 19 |
+
24.8640 14.8000 32.0590 C 0 0 0 0 0
|
| 20 |
+
25.9450 14.1780 31.1900 C 0 0 0 0 0
|
| 21 |
+
26.7970 14.7920 30.2100 C 0 0 0 0 0
|
| 22 |
+
27.5160 13.9460 29.3030 C 0 0 0 0 0
|
| 23 |
+
27.4080 12.5500 29.4060 C 0 0 0 0 0
|
| 24 |
+
26.8100 11.9720 30.5180 C 0 0 0 0 0
|
| 25 |
+
26.0970 12.7820 31.3880 C 0 0 0 0 0
|
| 26 |
+
25.4190 14.3480 33.3900 C 0 0 0 0 0
|
| 27 |
+
21.3885 14.8910 32.0764 H 0 0 0 0 0
|
| 28 |
+
23.0010 18.8562 34.7679 H 0 0 0 0 0
|
| 29 |
+
24.5880 16.9869 34.2009 H 0 0 0 0 0
|
| 30 |
+
19.0978 15.9632 31.8875 H 0 0 0 0 0
|
| 31 |
+
17.5255 17.7973 32.4927 H 0 0 0 0 0
|
| 32 |
+
20.7144 19.8716 34.5907 H 0 0 0 0 0
|
| 33 |
+
16.4389 18.8733 33.7067 H 0 0 0 0 0
|
| 34 |
+
17.7928 22.0006 34.3695 H 0 0 0 0 0
|
| 35 |
+
19.4749 21.4712 34.2628 H 0 0 0 0 0
|
| 36 |
+
23.2911 14.1363 34.1262 H 0 0 0 0 0
|
| 37 |
+
24.4791 15.3911 31.2280 H 0 0 0 0 0
|
| 38 |
+
26.8946 15.8763 30.1571 H 0 0 0 0 0
|
| 39 |
+
28.1476 14.3874 28.5321 H 0 0 0 0 0
|
| 40 |
+
27.7958 11.9162 28.6085 H 0 0 0 0 0
|
| 41 |
+
26.8996 10.9016 30.7032 H 0 0 0 0 0
|
| 42 |
+
25.6329 12.3260 32.2625 H 0 0 0 0 0
|
| 43 |
+
26.0394 13.5122 33.7135 H 0 0 0 0 0
|
| 44 |
+
26.2683 14.6480 34.0038 H 0 0 0 0 0
|
| 45 |
+
1 2 4 0 0 0
|
| 46 |
+
1 6 4 0 0 0
|
| 47 |
+
1 14 1 0 0 0
|
| 48 |
+
2 3 4 0 0 0
|
| 49 |
+
3 4 4 0 0 0
|
| 50 |
+
3 7 4 0 0 0
|
| 51 |
+
4 5 4 0 0 0
|
| 52 |
+
4 10 4 0 0 0
|
| 53 |
+
5 6 4 0 0 0
|
| 54 |
+
7 8 4 0 0 0
|
| 55 |
+
8 9 4 0 0 0
|
| 56 |
+
9 10 4 0 0 0
|
| 57 |
+
9 11 1 0 0 0
|
| 58 |
+
11 12 2 0 0 0
|
| 59 |
+
11 13 1 0 0 0
|
| 60 |
+
14 15 1 0 0 0
|
| 61 |
+
14 22 1 0 0 0
|
| 62 |
+
15 16 1 0 0 0
|
| 63 |
+
15 22 1 0 0 0
|
| 64 |
+
16 17 4 0 0 0
|
| 65 |
+
16 21 4 0 0 0
|
| 66 |
+
17 18 4 0 0 0
|
| 67 |
+
18 19 4 0 0 0
|
| 68 |
+
19 20 4 0 0 0
|
| 69 |
+
20 21 4 0 0 0
|
| 70 |
+
2 23 1 0 0 0
|
| 71 |
+
5 24 1 0 0 0
|
| 72 |
+
6 25 1 0 0 0
|
| 73 |
+
7 26 1 0 0 0
|
| 74 |
+
8 27 1 0 0 0
|
| 75 |
+
10 28 1 0 0 0
|
| 76 |
+
12 29 1 0 0 0
|
| 77 |
+
13 30 1 0 0 0
|
| 78 |
+
13 31 1 0 0 0
|
| 79 |
+
14 32 1 0 0 0
|
| 80 |
+
15 33 1 0 0 0
|
| 81 |
+
17 34 1 0 0 0
|
| 82 |
+
18 35 1 0 0 0
|
| 83 |
+
19 36 1 0 0 0
|
| 84 |
+
20 37 1 0 0 0
|
| 85 |
+
21 38 1 0 0 0
|
| 86 |
+
22 39 1 0 0 0
|
| 87 |
+
22 40 1 0 0 0
|
| 88 |
+
M END
|
| 89 |
+
$$$$
|
1u6q/1u6q_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1u6q/1u6q_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1zkl/1zkl_ligand.mol2
ADDED
|
@@ -0,0 +1,77 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1zkl_ligand
|
| 7 |
+
30 31 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N9 -1.6860 49.7990 22.7020 N.2 1 IBM -0.2860
|
| 14 |
+
2 C8 -1.1130 48.7300 22.0570 C.2 1 IBM 0.0953
|
| 15 |
+
3 N7 0.0490 49.0030 21.5150 N.pl3 1 IBM -0.2657
|
| 16 |
+
4 C5 0.2530 50.3400 21.8250 C.2 1 IBM 0.1602
|
| 17 |
+
5 C4 -0.8030 50.8420 22.5540 C.2 1 IBM 0.1379
|
| 18 |
+
6 N3 -0.9480 52.1000 23.0310 N.am 1 IBM -0.1992
|
| 19 |
+
7 C2 0.0880 52.9400 22.7390 C.2 1 IBM 0.3179
|
| 20 |
+
8 N1 1.2000 52.5190 22.0070 N.am 1 IBM -0.1740
|
| 21 |
+
9 C6 1.2860 51.2260 21.5500 C.2 1 IBM 0.2295
|
| 22 |
+
10 O6 2.2630 50.8540 20.9150 O.2 1 IBM -0.4007
|
| 23 |
+
11 O2 0.0450 54.0970 23.1420 O.2 1 IBM -0.3873
|
| 24 |
+
12 C10 2.2750 53.4590 21.7170 C.3 1 IBM 0.0477
|
| 25 |
+
13 C11 -2.1040 52.5110 23.8150 C.3 1 IBM 0.0580
|
| 26 |
+
14 C12 -3.2030 53.0680 22.8920 C.3 1 IBM -0.0214
|
| 27 |
+
15 C13 -2.8950 54.4580 22.3710 C.3 1 IBM -0.0604
|
| 28 |
+
16 C14 -3.6230 52.1270 21.7670 C.3 1 IBM -0.0604
|
| 29 |
+
17 H1 -1.5802 47.7479 22.0012 H 1 IBM 0.1261
|
| 30 |
+
18 H2 0.6661 48.3725 20.9834 H 1 IBM 0.2315
|
| 31 |
+
19 H3 2.0353 54.4376 22.1584 H 1 IBM 0.0539
|
| 32 |
+
20 H4 2.3853 53.5652 20.6277 H 1 IBM 0.0539
|
| 33 |
+
21 H5 3.2158 53.0838 22.1460 H 1 IBM 0.0539
|
| 34 |
+
22 H6 -1.8000 53.2905 24.5290 H 1 IBM 0.0587
|
| 35 |
+
23 H7 -2.4970 51.6432 24.3649 H 1 IBM 0.0587
|
| 36 |
+
24 H8 -4.0909 53.1772 23.5321 H 1 IBM 0.0320
|
| 37 |
+
25 H9 -3.7155 54.7961 21.7211 H 1 IBM 0.0233
|
| 38 |
+
26 H10 -1.9576 54.4347 21.7959 H 1 IBM 0.0233
|
| 39 |
+
27 H11 -2.7885 55.1518 23.2179 H 1 IBM 0.0233
|
| 40 |
+
28 H12 -3.8375 51.1314 22.1827 H 1 IBM 0.0233
|
| 41 |
+
29 H13 -2.8093 52.0494 21.0309 H 1 IBM 0.0233
|
| 42 |
+
30 H14 -4.5250 52.5216 21.2764 H 1 IBM 0.0233
|
| 43 |
+
@<TRIPOS>BOND
|
| 44 |
+
1 1 2 2
|
| 45 |
+
2 1 5 1
|
| 46 |
+
3 2 3 1
|
| 47 |
+
4 3 4 1
|
| 48 |
+
5 4 5 2
|
| 49 |
+
6 4 9 1
|
| 50 |
+
7 5 6 1
|
| 51 |
+
8 6 7 am
|
| 52 |
+
9 6 13 1
|
| 53 |
+
10 7 8 am
|
| 54 |
+
11 7 11 2
|
| 55 |
+
12 8 9 am
|
| 56 |
+
13 8 12 1
|
| 57 |
+
14 9 10 2
|
| 58 |
+
15 13 14 1
|
| 59 |
+
16 14 15 1
|
| 60 |
+
17 14 16 1
|
| 61 |
+
18 2 17 1
|
| 62 |
+
19 3 18 1
|
| 63 |
+
20 12 19 1
|
| 64 |
+
21 12 20 1
|
| 65 |
+
22 12 21 1
|
| 66 |
+
23 13 22 1
|
| 67 |
+
24 13 23 1
|
| 68 |
+
25 14 24 1
|
| 69 |
+
26 15 25 1
|
| 70 |
+
27 15 26 1
|
| 71 |
+
28 15 27 1
|
| 72 |
+
29 16 28 1
|
| 73 |
+
30 16 29 1
|
| 74 |
+
31 16 30 1
|
| 75 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 76 |
+
1 IBM 1
|
| 77 |
+
|
1zkl/1zkl_ligand.sdf
ADDED
|
@@ -0,0 +1,65 @@
|
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|
| 1 |
+
1zkl_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
29 30 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.6860 49.7990 22.7020 N 0 0 0 0 0
|
| 6 |
+
-1.1130 48.7300 22.0570 C 0 0 0 0 0
|
| 7 |
+
0.0490 49.0030 21.5150 N 0 0 0 0 0
|
| 8 |
+
0.2530 50.3400 21.8250 C 0 0 0 0 0
|
| 9 |
+
-0.8030 50.8420 22.5540 C 0 0 0 0 0
|
| 10 |
+
-0.9480 52.1000 23.0310 N 0 0 0 0 0
|
| 11 |
+
0.0880 52.9400 22.7390 C 0 0 0 0 0
|
| 12 |
+
1.2000 52.5190 22.0070 N 0 0 0 0 0
|
| 13 |
+
1.2860 51.2260 21.5500 C 0 0 0 0 0
|
| 14 |
+
2.2630 50.8540 20.9150 O 0 0 0 0 0
|
| 15 |
+
0.0450 54.0970 23.1420 O 0 0 0 0 0
|
| 16 |
+
2.2750 53.4590 21.7170 C 0 0 0 0 0
|
| 17 |
+
-2.1040 52.5110 23.8150 C 0 0 0 0 0
|
| 18 |
+
-3.2030 53.0680 22.8920 C 0 0 0 0 0
|
| 19 |
+
-2.8950 54.4580 22.3710 C 0 0 0 0 0
|
| 20 |
+
-3.6230 52.1270 21.7670 C 0 0 0 0 0
|
| 21 |
+
-1.5806 47.7470 22.0011 H 0 0 0 0 0
|
| 22 |
+
1.8789 54.2956 21.1414 H 0 0 0 0 0
|
| 23 |
+
2.6963 53.8271 22.6525 H 0 0 0 0 0
|
| 24 |
+
3.0511 52.9550 21.1410 H 0 0 0 0 0
|
| 25 |
+
-1.8006 53.2877 24.5170 H 0 0 0 0 0
|
| 26 |
+
-2.4946 51.6476 24.3535 H 0 0 0 0 0
|
| 27 |
+
-4.0723 53.1517 23.5442 H 0 0 0 0 0
|
| 28 |
+
-2.7896 55.1444 23.2111 H 0 0 0 0 0
|
| 29 |
+
-1.9660 54.4335 21.8014 H 0 0 0 0 0
|
| 30 |
+
-3.7087 54.7919 21.7272 H 0 0 0 0 0
|
| 31 |
+
-2.7607 51.9081 21.1372 H 0 0 0 0 0
|
| 32 |
+
-4.0070 51.2007 22.1942 H 0 0 0 0 0
|
| 33 |
+
-4.4003 52.6023 21.1686 H 0 0 0 0 0
|
| 34 |
+
1 2 4 0 0 0
|
| 35 |
+
1 5 4 0 0 0
|
| 36 |
+
2 3 4 0 0 0
|
| 37 |
+
3 4 4 0 0 0
|
| 38 |
+
4 5 4 0 0 0
|
| 39 |
+
4 9 1 0 0 0
|
| 40 |
+
5 6 1 0 0 0
|
| 41 |
+
6 7 1 0 0 0
|
| 42 |
+
6 13 1 0 0 0
|
| 43 |
+
7 8 1 0 0 0
|
| 44 |
+
7 11 2 0 0 0
|
| 45 |
+
8 9 1 0 0 0
|
| 46 |
+
8 12 1 0 0 0
|
| 47 |
+
9 10 2 0 0 0
|
| 48 |
+
13 14 1 0 0 0
|
| 49 |
+
14 15 1 0 0 0
|
| 50 |
+
14 16 1 0 0 0
|
| 51 |
+
2 17 1 0 0 0
|
| 52 |
+
12 18 1 0 0 0
|
| 53 |
+
12 19 1 0 0 0
|
| 54 |
+
12 20 1 0 0 0
|
| 55 |
+
13 21 1 0 0 0
|
| 56 |
+
13 22 1 0 0 0
|
| 57 |
+
14 23 1 0 0 0
|
| 58 |
+
15 24 1 0 0 0
|
| 59 |
+
15 25 1 0 0 0
|
| 60 |
+
15 26 1 0 0 0
|
| 61 |
+
16 27 1 0 0 0
|
| 62 |
+
16 28 1 0 0 0
|
| 63 |
+
16 29 1 0 0 0
|
| 64 |
+
M END
|
| 65 |
+
$$$$
|
1zkl/1zkl_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1zkl/1zkl_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2llq/2llq_ligand.mol2
ADDED
|
@@ -0,0 +1,667 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:13:12 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2llq_ligand
|
| 7 |
+
324 327 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -4.1110 16.0200 -2.6580 N.4 1 ARG 0.2379
|
| 14 |
+
2 CA -2.9080 15.4290 -2.0230 C.3 1 ARG 0.0651
|
| 15 |
+
3 C -3.3390 14.3070 -1.0890 C.2 1 ARG 0.2267
|
| 16 |
+
4 O -3.5340 14.5180 0.1060 O.2 1 ARG -0.3907
|
| 17 |
+
5 CB -2.1050 16.5000 -1.2710 C.3 1 ARG 0.0110
|
| 18 |
+
6 CG -1.5950 17.6000 -2.1910 C.3 1 ARG -0.0125
|
| 19 |
+
7 CD -0.0730 17.6650 -2.2200 C.3 1 ARG 0.0629
|
| 20 |
+
8 NE 0.5450 16.3460 -2.0880 N.pl3 1 ARG -0.2723
|
| 21 |
+
9 CZ 1.4200 16.0290 -1.1350 C.cat 1 ARG 0.2882
|
| 22 |
+
10 NH1 1.7470 16.9090 -0.1960 N.pl3 1 ARG -0.2849
|
| 23 |
+
11 NH2 1.9580 14.8230 -1.1110 N.pl3 1 ARG -0.2849
|
| 24 |
+
12 N -3.5130 13.1200 -1.6610 N.am 1 ALA -0.2613
|
| 25 |
+
13 CA -3.9560 11.9380 -0.9230 C.3 1 ALA 0.1283
|
| 26 |
+
14 C -2.7940 11.0270 -0.5090 C.2 1 ALA 0.2036
|
| 27 |
+
15 O -3.0270 9.9320 -0.0120 O.2 1 ALA -0.3944
|
| 28 |
+
16 CB -5.0010 11.1690 -1.7140 C.3 1 ALA -0.0244
|
| 29 |
+
17 N -1.5660 11.4160 -0.8470 N.am 1 ALA -0.2640
|
| 30 |
+
18 CA -0.3540 10.6500 -0.5000 C.3 1 ALA 0.1282
|
| 31 |
+
19 C -0.4720 9.8950 0.8350 C.2 1 ALA 0.2037
|
| 32 |
+
20 O -0.2040 8.6930 0.8980 O.2 1 ALA -0.3944
|
| 33 |
+
21 CB 0.8400 11.5920 -0.4420 C.3 1 ALA -0.0244
|
| 34 |
+
22 N -0.8900 10.5990 1.8900 N.am 1 ASN -0.2616
|
| 35 |
+
23 CA -1.0250 9.9970 3.2190 C.3 1 ASN 0.1476
|
| 36 |
+
24 C -2.0200 8.8350 3.2080 C.2 1 ASN 0.2063
|
| 37 |
+
25 O -1.9530 7.9440 4.0540 O.2 1 ASN -0.3942
|
| 38 |
+
26 CB -1.4610 11.0460 4.2500 C.3 1 ASN 0.0773
|
| 39 |
+
27 CG -2.8860 11.5170 4.0460 C.2 1 ASN 0.1780
|
| 40 |
+
28 OD1 -3.1440 12.4360 3.2650 O.2 1 ASN -0.3970
|
| 41 |
+
29 ND2 -3.8170 10.9050 4.7580 N.am 1 ASN -0.3007
|
| 42 |
+
30 N -2.9380 8.8490 2.2500 N.am 1 LEU -0.2636
|
| 43 |
+
31 CA -3.9200 7.7900 2.1170 C.3 1 LEU 0.1312
|
| 44 |
+
32 C -3.2270 6.5150 1.6580 C.2 1 LEU 0.2040
|
| 45 |
+
33 O -3.7360 5.4380 1.8870 O.2 1 LEU -0.3944
|
| 46 |
+
34 CB -5.0380 8.1690 1.1390 C.3 1 LEU -0.0101
|
| 47 |
+
35 CG -6.4110 7.5560 1.4260 C.3 1 LEU -0.0425
|
| 48 |
+
36 CD1 -7.0860 8.2890 2.5710 C.3 1 LEU -0.0625
|
| 49 |
+
37 CD2 -7.2800 7.5990 0.1790 C.3 1 LEU -0.0625
|
| 50 |
+
38 N -2.0740 6.6310 0.9770 N.am 1 TRP -0.2627
|
| 51 |
+
39 CA -1.3320 5.4220 0.5810 C.3 1 TRP 0.1354
|
| 52 |
+
40 C -0.9550 4.6790 1.8800 C.2 1 TRP 0.2077
|
| 53 |
+
41 O -1.2910 3.4890 2.0550 O.2 1 TRP -0.3940
|
| 54 |
+
42 CB -0.0630 5.7290 -0.2380 C.3 1 TRP 0.0042
|
| 55 |
+
43 CG -0.2060 5.8930 -1.7330 C.2 1 TRP -0.0418
|
| 56 |
+
44 CD1 -0.2990 7.0800 -2.3940 C.2 1 TRP 0.0167
|
| 57 |
+
45 CD2 -0.1990 4.8710 -2.7620 C.ar 1 TRP -0.0214
|
| 58 |
+
46 NE1 -0.3230 6.8760 -3.7440 N.pl3 1 TRP -0.2890
|
| 59 |
+
47 CE2 -0.2640 5.5410 -4.0030 C.ar 1 TRP 0.0603
|
| 60 |
+
48 CE3 -0.1320 3.4660 -2.7790 C.ar 1 TRP -0.0747
|
| 61 |
+
49 CZ2 -0.2580 4.8670 -5.2220 C.ar 1 TRP -0.0443
|
| 62 |
+
50 CZ3 -0.1310 2.8170 -4.0140 C.ar 1 TRP -0.0792
|
| 63 |
+
51 CH2 -0.1930 3.5320 -5.2040 C.ar 1 TRP -0.0768
|
| 64 |
+
52 N -0.2280 5.3500 2.8230 N.am 1 PRO -0.2497
|
| 65 |
+
53 CA 0.0890 4.7390 4.1140 C.3 1 PRO 0.1338
|
| 66 |
+
54 C -1.1640 4.3520 4.8940 C.2 1 PRO 0.2042
|
| 67 |
+
55 O -1.0800 3.5780 5.8410 O.2 1 PRO -0.3944
|
| 68 |
+
56 CB 0.8420 5.8280 4.8710 C.3 1 PRO -0.0104
|
| 69 |
+
57 CG 1.4160 6.6950 3.8220 C.3 1 PRO -0.0281
|
| 70 |
+
58 CD 0.4310 6.6670 2.6920 C.3 1 PRO 0.0369
|
| 71 |
+
59 N -2.3180 4.9170 4.5240 N.am 1 SER -0.2616
|
| 72 |
+
60 CA -3.5680 4.5850 5.2010 C.3 1 SER 0.1541
|
| 73 |
+
61 C -3.8370 3.0660 5.1480 C.2 1 SER 0.2087
|
| 74 |
+
62 O -3.8450 2.4380 6.2060 O.2 1 SER -0.3941
|
| 75 |
+
63 CB -4.7410 5.4100 4.6660 C.3 1 SER 0.0843
|
| 76 |
+
64 OG -4.6320 6.7630 5.0740 O.3 1 SER -0.3903
|
| 77 |
+
65 N -4.0640 2.4110 3.9640 N.am 1 PRO -0.2498
|
| 78 |
+
66 CA -4.2460 0.9570 3.9440 C.3 1 PRO 0.1338
|
| 79 |
+
67 C -2.9920 0.2530 4.4420 C.2 1 PRO 0.2041
|
| 80 |
+
68 O -3.0600 -0.8650 4.9500 O.2 1 PRO -0.3944
|
| 81 |
+
69 CB -4.5070 0.6180 2.4750 C.3 1 PRO -0.0104
|
| 82 |
+
70 CG -4.9560 1.8870 1.8660 C.3 1 PRO -0.0281
|
| 83 |
+
71 CD -4.2280 2.9680 2.6150 C.3 1 PRO 0.0369
|
| 84 |
+
72 N -1.8370 0.9110 4.2850 N.am 1 LEU -0.2637
|
| 85 |
+
73 CA -0.5820 0.3450 4.7780 C.3 1 LEU 0.1312
|
| 86 |
+
74 C -0.6640 0.1900 6.3040 C.2 1 LEU 0.2039
|
| 87 |
+
75 O -0.2900 -0.8410 6.8700 O.2 1 LEU -0.3944
|
| 88 |
+
76 CB 0.5940 1.2450 4.4000 C.3 1 LEU -0.0101
|
| 89 |
+
77 CG 1.9530 0.5520 4.3490 C.3 1 LEU -0.0425
|
| 90 |
+
78 CD1 2.1480 -0.1420 3.0100 C.3 1 LEU -0.0625
|
| 91 |
+
79 CD2 3.0660 1.5570 4.6000 C.3 1 LEU -0.0625
|
| 92 |
+
80 N -1.1780 1.2300 6.9530 N.am 1 MET -0.2637
|
| 93 |
+
81 CA -1.3630 1.2390 8.3990 C.3 1 MET 0.1317
|
| 94 |
+
82 C -2.4350 0.2260 8.7650 C.2 1 MET 0.2039
|
| 95 |
+
83 O -2.3870 -0.4050 9.8250 O.2 1 MET -0.3944
|
| 96 |
+
84 CB -1.7700 2.6390 8.8740 C.3 1 MET -0.0034
|
| 97 |
+
85 CG -1.8720 2.7730 10.3820 C.3 1 MET -0.0024
|
| 98 |
+
86 SD -2.8350 4.2140 10.8830 S.3 1 MET -0.1639
|
| 99 |
+
87 CE -1.9150 5.5440 10.1070 C.3 1 MET -0.0181
|
| 100 |
+
88 N -3.4010 0.0730 7.8640 N.am 1 ILE -0.2635
|
| 101 |
+
89 CA -4.4770 -0.8850 8.0480 C.3 1 ILE 0.1335
|
| 102 |
+
90 C -3.9000 -2.2980 8.0260 C.2 1 ILE 0.2042
|
| 103 |
+
91 O -4.3960 -3.1860 8.7050 O.2 1 ILE -0.3944
|
| 104 |
+
92 CB -5.5700 -0.7440 6.9620 C.3 1 ILE -0.0037
|
| 105 |
+
93 CG1 -6.2300 0.6360 7.0460 C.3 1 ILE -0.0491
|
| 106 |
+
94 CG2 -6.6200 -1.8420 7.0940 C.3 1 ILE -0.0582
|
| 107 |
+
95 CD1 -6.8200 0.9530 8.4050 C.3 1 ILE -0.0648
|
| 108 |
+
96 N -2.8410 -2.4910 7.2430 N.am 1 LYS -0.2637
|
| 109 |
+
97 CA -2.1710 -3.7840 7.1700 C.3 1 LYS 0.1310
|
| 110 |
+
98 C -1.6120 -4.1270 8.5420 C.2 1 LYS 0.2039
|
| 111 |
+
99 O -1.7630 -5.2500 9.0270 O.2 1 LYS -0.3944
|
| 112 |
+
100 CB -1.0450 -3.7620 6.1310 C.3 1 LYS -0.0122
|
| 113 |
+
101 CG -1.1420 -4.8730 5.0940 C.3 1 LYS -0.0440
|
| 114 |
+
102 CD -0.1660 -6.0080 5.3810 C.3 1 LYS -0.0124
|
| 115 |
+
103 CE -0.6400 -6.8860 6.5280 C.3 1 LYS -0.0354
|
| 116 |
+
104 NZ 0.2290 -8.0770 6.7140 N.4 1 LYS 0.2185
|
| 117 |
+
105 N -0.9750 -3.1440 9.1700 N.am 1 ARG -0.2637
|
| 118 |
+
106 CA -0.4180 -3.3340 10.5040 C.3 1 ARG 0.1311
|
| 119 |
+
107 C -1.5510 -3.5400 11.5080 C.2 1 ARG 0.2040
|
| 120 |
+
108 O -1.4230 -4.3020 12.4660 O.2 1 ARG -0.3944
|
| 121 |
+
109 CB 0.4460 -2.1370 10.9150 C.3 1 ARG -0.0092
|
| 122 |
+
110 CG 1.4550 -2.4680 12.0070 C.3 1 ARG -0.0156
|
| 123 |
+
111 CD 1.1300 -1.7580 13.3110 C.3 1 ARG 0.0627
|
| 124 |
+
112 NE 1.7830 -0.4540 13.4020 N.pl3 1 ARG -0.2723
|
| 125 |
+
113 CZ 1.4370 0.4940 14.2720 C.cat 1 ARG 0.2882
|
| 126 |
+
114 NH1 0.4460 0.2880 15.1330 N.pl3 1 ARG -0.2849
|
| 127 |
+
115 NH2 2.0890 1.6500 14.2860 N.pl3 1 ARG -0.2849
|
| 128 |
+
116 N -2.6620 -2.8480 11.2750 N.am 1 SER -0.2616
|
| 129 |
+
117 CA -3.8360 -2.9610 12.1300 C.3 1 SER 0.1539
|
| 130 |
+
118 C -4.4710 -4.3370 11.9540 C.2 1 SER 0.2062
|
| 131 |
+
119 O -4.9690 -4.9340 12.9080 O.2 1 SER -0.3943
|
| 132 |
+
120 CB -4.8440 -1.8610 11.7810 C.3 1 SER 0.0843
|
| 133 |
+
121 OG -4.2750 -0.5690 11.9500 O.3 1 SER -0.3903
|
| 134 |
+
122 N -4.4420 -4.8310 10.7210 N.am 1 LYS -0.2637
|
| 135 |
+
123 CA -4.9890 -6.1370 10.3940 C.3 1 LYS 0.1310
|
| 136 |
+
124 C -4.1560 -7.2160 11.0650 C.2 1 LYS 0.2039
|
| 137 |
+
125 O -4.6650 -8.2700 11.4240 O.2 1 LYS -0.3944
|
| 138 |
+
126 CB -5.0080 -6.3440 8.8760 C.3 1 LYS -0.0122
|
| 139 |
+
127 CG -5.8920 -7.4960 8.4230 C.3 1 LYS -0.0440
|
| 140 |
+
128 CD -7.3570 -7.2370 8.7490 C.3 1 LYS -0.0124
|
| 141 |
+
129 CE -8.2710 -8.2470 8.0740 C.3 1 LYS -0.0354
|
| 142 |
+
130 NZ -7.9760 -9.6410 8.5070 N.4 1 LYS 0.2185
|
| 143 |
+
131 N -2.8680 -6.9320 11.2220 N.am 1 LYS -0.2637
|
| 144 |
+
132 CA -1.9550 -7.8540 11.8810 C.3 1 LYS 0.1310
|
| 145 |
+
133 C -2.3500 -7.9670 13.3490 C.2 1 LYS 0.2040
|
| 146 |
+
134 O -2.3840 -9.0570 13.9190 O.2 1 LYS -0.3944
|
| 147 |
+
135 CB -0.5160 -7.3510 11.7510 C.3 1 LYS -0.0122
|
| 148 |
+
136 CG 0.5380 -8.4280 11.9600 C.3 1 LYS -0.0440
|
| 149 |
+
137 CD 1.9400 -7.8510 11.8390 C.3 1 LYS -0.0124
|
| 150 |
+
138 CE 2.9520 -8.9100 11.4350 C.3 1 LYS -0.0354
|
| 151 |
+
139 NZ 4.2370 -8.3030 10.9930 N.4 1 LYS 0.2185
|
| 152 |
+
140 N -2.6680 -6.8200 13.9420 N.am 1 ASN -0.2616
|
| 153 |
+
141 CA -3.1030 -6.7640 15.3290 C.3 1 ASN 0.1475
|
| 154 |
+
142 C -4.4630 -7.4420 15.4560 C.2 1 ASN 0.2058
|
| 155 |
+
143 O -4.7130 -8.1950 16.3970 O.2 1 ASN -0.3942
|
| 156 |
+
144 CB -3.1720 -5.3070 15.8090 C.3 1 ASN 0.0773
|
| 157 |
+
145 CG -4.0180 -5.1360 17.0570 C.2 1 ASN 0.1780
|
| 158 |
+
146 OD1 -5.2060 -4.8240 16.9770 O.2 1 ASN -0.3970
|
| 159 |
+
147 ND2 -3.4130 -5.3290 18.2130 N.am 1 ASN -0.3007
|
| 160 |
+
148 N -5.3310 -7.1830 14.4850 N.am 1 SER -0.2671
|
| 161 |
+
149 CA -6.6560 -7.7820 14.4590 C.3 1 SER 0.1173
|
| 162 |
+
150 C -6.5290 -9.2960 14.2990 C.2 1 SER 0.0623
|
| 163 |
+
151 O -7.3225 -10.0803 14.8846 O.co2 1 SER -0.5665
|
| 164 |
+
152 CB -7.4800 -7.1870 13.3100 C.3 1 SER 0.0789
|
| 165 |
+
153 OG -8.8570 -7.5170 13.4210 O.3 1 SER -0.3910
|
| 166 |
+
154 H -4.6270 15.2908 -3.1504 H 1 ARG 0.2015
|
| 167 |
+
155 H -4.7055 16.4325 -1.9391 H 1 ARG 0.2015
|
| 168 |
+
156 H -3.8249 16.7416 -3.3197 H 1 ARG 0.2015
|
| 169 |
+
157 H -2.2557 15.0191 -2.7941 H 1 ARG 0.1098
|
| 170 |
+
158 H -1.2413 16.0149 -0.8162 H 1 ARG 0.0347
|
| 171 |
+
159 H -2.7639 16.9576 -0.5331 H 1 ARG 0.0347
|
| 172 |
+
160 H -1.9685 18.5540 -1.8190 H 1 ARG 0.0302
|
| 173 |
+
161 H -1.9450 17.3872 -3.2011 H 1 ARG 0.0302
|
| 174 |
+
162 H 0.2542 18.2760 -1.3787 H 1 ARG 0.0689
|
| 175 |
+
163 H 0.2281 18.0835 -3.1804 H 1 ARG 0.0689
|
| 176 |
+
164 H 0.2911 15.6268 -2.7653 H 1 ARG 0.2642
|
| 177 |
+
165 H 1.3270 17.8385 -0.1997 H 1 ARG 0.2615
|
| 178 |
+
166 H 2.4182 16.6555 0.5290 H 1 ARG 0.2615
|
| 179 |
+
167 H 1.7032 14.1367 -1.8212 H 1 ARG 0.2615
|
| 180 |
+
168 H 2.6283 14.5780 -0.3822 H 1 ARG 0.2615
|
| 181 |
+
169 H -3.3292 13.0295 -2.6602 H 1 ALA 0.1884
|
| 182 |
+
170 H -4.4121 12.2947 0.0005 H 1 ALA 0.0797
|
| 183 |
+
171 H -5.8615 11.8123 -1.8981 H 1 ALA 0.0277
|
| 184 |
+
172 H -4.5736 10.8508 -2.6649 H 1 ALA 0.0277
|
| 185 |
+
173 H -5.3149 10.2943 -1.1444 H 1 ALA 0.0277
|
| 186 |
+
174 H -1.4584 12.2847 -1.3706 H 1 ALA 0.1883
|
| 187 |
+
175 H -0.2219 9.8986 -1.2785 H 1 ALA 0.0797
|
| 188 |
+
176 H 0.9744 12.0665 -1.4141 H 1 ALA 0.0277
|
| 189 |
+
177 H 0.6622 12.3558 0.3151 H 1 ALA 0.0277
|
| 190 |
+
178 H 1.7356 11.0260 -0.1856 H 1 ALA 0.0277
|
| 191 |
+
179 H -1.1221 11.5846 1.7670 H 1 ASN 0.1885
|
| 192 |
+
180 H -0.0465 9.6078 3.5003 H 1 ASN 0.0826
|
| 193 |
+
181 H -0.8061 11.9107 4.1422 H 1 ASN 0.0551
|
| 194 |
+
182 H -1.4001 10.5877 5.2371 H 1 ASN 0.0551
|
| 195 |
+
183 H -4.7930 11.1888 4.6728 H 1 ASN 0.1814
|
| 196 |
+
184 H -3.5592 10.1491 5.3925 H 1 ASN 0.1814
|
| 197 |
+
185 H -2.9535 9.6257 1.5891 H 1 LEU 0.1883
|
| 198 |
+
186 H -4.3829 7.6296 3.0907 H 1 LEU 0.0800
|
| 199 |
+
187 H -4.7321 7.7947 0.1620 H 1 LEU 0.0315
|
| 200 |
+
188 H -5.1612 9.2493 1.2162 H 1 LEU 0.0315
|
| 201 |
+
189 H -6.2747 6.5140 1.7155 H 1 LEU 0.0298
|
| 202 |
+
190 H -6.4672 8.2120 3.4650 H 1 LEU 0.0232
|
| 203 |
+
191 H -7.2127 9.3383 2.3045 H 1 LEU 0.0232
|
| 204 |
+
192 H -8.0611 7.8412 2.7628 H 1 LEU 0.0232
|
| 205 |
+
193 H -7.4109 8.6344 -0.1356 H 1 LEU 0.0232
|
| 206 |
+
194 H -6.7973 7.0339 -0.6184 H 1 LEU 0.0232
|
| 207 |
+
195 H -8.2526 7.1594 0.4001 H 1 LEU 0.0232
|
| 208 |
+
196 H -1.7138 7.5541 0.7351 H 1 TRP 0.1884
|
| 209 |
+
197 H -1.9647 4.8176 -0.0690 H 1 TRP 0.0815
|
| 210 |
+
198 H 0.5849 4.8629 -0.1028 H 1 TRP 0.0397
|
| 211 |
+
199 H 0.2898 6.6939 0.1262 H 1 TRP 0.0397
|
| 212 |
+
200 H -0.3475 8.0567 -1.9126 H 1 TRP 0.0795
|
| 213 |
+
201 H -0.3768 7.6107 -4.4495 H 1 TRP 0.2216
|
| 214 |
+
202 H -0.0821 2.8982 -1.8499 H 1 TRP 0.0540
|
| 215 |
+
203 H -0.3050 5.4129 -6.1643 H 1 TRP 0.0541
|
| 216 |
+
204 H -0.0806 1.7286 -4.0461 H 1 TRP 0.0510
|
| 217 |
+
205 H -0.1885 2.9890 -6.1491 H 1 TRP 0.0530
|
| 218 |
+
206 H 0.6590 3.8192 3.9829 H 1 PRO 0.0802
|
| 219 |
+
207 H 1.6140 5.4107 5.5176 H 1 PRO 0.0313
|
| 220 |
+
208 H 0.1846 6.3838 5.5396 H 1 PRO 0.0313
|
| 221 |
+
209 H 2.3966 6.3404 3.5046 H 1 PRO 0.0287
|
| 222 |
+
210 H 1.5751 7.7098 4.1868 H 1 PRO 0.0287
|
| 223 |
+
211 H -0.2802 7.4914 2.7439 H 1 PRO 0.0524
|
| 224 |
+
212 H 0.9119 6.7932 1.7220 H 1 PRO 0.0524
|
| 225 |
+
213 H -2.3250 5.5899 3.7575 H 1 SER 0.1884
|
| 226 |
+
214 H -3.4634 4.8549 6.2519 H 1 SER 0.0823
|
| 227 |
+
215 H -5.6697 4.9976 5.0604 H 1 SER 0.0606
|
| 228 |
+
216 H -4.7315 5.3694 3.5768 H 1 SER 0.0606
|
| 229 |
+
217 H -3.8131 7.1330 4.7361 H 1 SER 0.2097
|
| 230 |
+
218 H -5.0605 0.6344 4.5926 H 1 PRO 0.0802
|
| 231 |
+
219 H -5.2535 -0.1689 2.3676 H 1 PRO 0.0313
|
| 232 |
+
220 H -3.6151 0.2272 1.9851 H 1 PRO 0.0313
|
| 233 |
+
221 H -6.0369 2.0065 1.9403 H 1 PRO 0.0287
|
| 234 |
+
222 H -4.7343 1.9198 0.7993 H 1 PRO 0.0287
|
| 235 |
+
223 H -3.2743 3.2227 2.1527 H 1 PRO 0.0524
|
| 236 |
+
224 H -4.7755 3.9105 2.6192 H 1 PRO 0.0524
|
| 237 |
+
225 H -1.8322 1.8170 3.8164 H 1 LEU 0.1883
|
| 238 |
+
226 H -0.4233 -0.6319 4.3214 H 1 LEU 0.0800
|
| 239 |
+
227 H 0.6624 2.0112 5.1722 H 1 LEU 0.0315
|
| 240 |
+
228 H 0.3939 1.6155 3.3946 H 1 LEU 0.0315
|
| 241 |
+
229 H 1.9876 -0.2048 5.1327 H 1 LEU 0.0298
|
| 242 |
+
230 H 1.3648 -0.8872 2.8710 H 1 LEU 0.0232
|
| 243 |
+
231 H 2.0960 0.5954 2.2090 H 1 LEU 0.0232
|
| 244 |
+
232 H 3.1226 -0.6299 2.9936 H 1 LEU 0.0232
|
| 245 |
+
233 H 3.0322 2.3332 3.8354 H 1 LEU 0.0232
|
| 246 |
+
234 H 2.9318 2.0077 5.5833 H 1 LEU 0.0232
|
| 247 |
+
235 H 4.0291 1.0480 4.5605 H 1 LEU 0.0232
|
| 248 |
+
236 H -1.4537 2.0538 6.4185 H 1 MET 0.1883
|
| 249 |
+
237 H -0.4264 0.9724 8.8887 H 1 MET 0.0800
|
| 250 |
+
238 H -2.7583 2.8454 8.4632 H 1 MET 0.0320
|
| 251 |
+
239 H -0.9977 3.3315 8.5391 H 1 MET 0.0320
|
| 252 |
+
240 H -0.8633 2.8878 10.7787 H 1 MET 0.0378
|
| 253 |
+
241 H -2.3722 1.8839 10.7659 H 1 MET 0.0378
|
| 254 |
+
242 H -0.8951 5.5511 10.4914 H 1 MET 0.0340
|
| 255 |
+
243 H -1.8969 5.3903 9.0280 H 1 MET 0.0340
|
| 256 |
+
244 H -2.3959 6.4960 10.3317 H 1 MET 0.0340
|
| 257 |
+
245 H -3.3858 0.6448 7.0195 H 1 ILE 0.1883
|
| 258 |
+
246 H -4.9479 -0.6852 9.0105 H 1 ILE 0.0803
|
| 259 |
+
247 H -5.0928 -0.8476 5.9875 H 1 ILE 0.0345
|
| 260 |
+
248 H -7.0487 0.6480 6.3265 H 1 ILE 0.0267
|
| 261 |
+
249 H -5.4564 1.3778 6.8476 H 1 ILE 0.0267
|
| 262 |
+
250 H -6.1418 -2.8153 6.9840 H 1 ILE 0.0235
|
| 263 |
+
251 H -7.0914 -1.7761 8.0746 H 1 ILE 0.0235
|
| 264 |
+
252 H -7.3746 -1.7166 6.3175 H 1 ILE 0.0235
|
| 265 |
+
253 H -7.5833 0.2143 8.6496 H 1 ILE 0.0230
|
| 266 |
+
254 H -6.0317 0.9255 9.1573 H 1 ILE 0.0230
|
| 267 |
+
255 H -7.2680 1.9464 8.3824 H 1 ILE 0.0230
|
| 268 |
+
256 H -2.4898 -1.7159 6.6806 H 1 LYS 0.1883
|
| 269 |
+
257 H -2.8919 -4.5415 6.8625 H 1 LYS 0.0800
|
| 270 |
+
258 H -0.1060 -3.8995 6.6671 H 1 LYS 0.0312
|
| 271 |
+
259 H -1.1136 -2.8137 5.5980 H 1 LYS 0.0312
|
| 272 |
+
260 H -0.8978 -4.4516 4.1189 H 1 LYS 0.0269
|
| 273 |
+
261 H -2.1536 -5.2779 5.1216 H 1 LYS 0.0269
|
| 274 |
+
262 H 0.7937 -5.5719 5.6581 H 1 LYS 0.0317
|
| 275 |
+
263 H -0.0879 -6.6263 4.4867 H 1 LYS 0.0317
|
| 276 |
+
264 H -1.6477 -7.2321 6.2981 H 1 LYS 0.0813
|
| 277 |
+
265 H -0.6096 -6.2958 7.4439 H 1 LYS 0.0813
|
| 278 |
+
266 H -0.1240 -8.6360 7.4907 H 1 LYS 0.1994
|
| 279 |
+
267 H 0.2242 -8.6364 5.8611 H 1 LYS 0.1994
|
| 280 |
+
268 H 1.1812 -7.7732 6.9174 H 1 LYS 0.1994
|
| 281 |
+
269 H -0.8738 -2.2393 8.7099 H 1 ARG 0.1883
|
| 282 |
+
270 H 0.2193 -4.2182 10.4921 H 1 ARG 0.0800
|
| 283 |
+
271 H -0.2209 -1.3682 11.3051 H 1 ARG 0.0313
|
| 284 |
+
272 H 1.0055 -1.8175 10.0358 H 1 ARG 0.0313
|
| 285 |
+
273 H 2.4396 -2.1392 11.6744 H 1 ARG 0.0301
|
| 286 |
+
274 H 1.4255 -3.5428 12.1859 H 1 ARG 0.0301
|
| 287 |
+
275 H 1.4878 -2.3765 14.1341 H 1 ARG 0.0689
|
| 288 |
+
276 H 0.0520 -1.6031 13.3552 H 1 ARG 0.0689
|
| 289 |
+
277 H 2.5509 -0.2574 12.7601 H 1 ARG 0.2642
|
| 290 |
+
278 H -0.0552 -0.6004 15.1307 H 1 ARG 0.2615
|
| 291 |
+
279 H 0.1865 1.0182 15.7962 H 1 ARG 0.2615
|
| 292 |
+
280 H 2.8541 1.8120 13.6312 H 1 ARG 0.2615
|
| 293 |
+
281 H 1.8250 2.3764 14.9516 H 1 ARG 0.2615
|
| 294 |
+
282 H -2.6933 -2.2186 10.4729 H 1 SER 0.1884
|
| 295 |
+
283 H -3.5358 -2.8418 13.1711 H 1 SER 0.0823
|
| 296 |
+
284 H -5.7027 -1.9525 12.4461 H 1 SER 0.0606
|
| 297 |
+
285 H -5.1386 -1.9775 10.7380 H 1 SER 0.0606
|
| 298 |
+
286 H -3.5116 -0.4790 11.3749 H 1 SER 0.2097
|
| 299 |
+
287 H -4.0209 -4.2739 9.9776 H 1 LYS 0.1883
|
| 300 |
+
288 H -6.0146 -6.1971 10.7583 H 1 LYS 0.0800
|
| 301 |
+
289 H -3.9887 -6.5763 8.5674 H 1 LYS 0.0312
|
| 302 |
+
290 H -5.4073 -5.4334 8.4293 H 1 LYS 0.0312
|
| 303 |
+
291 H -5.5766 -8.3993 8.9452 H 1 LYS 0.0269
|
| 304 |
+
292 H -5.7924 -7.6036 7.3429 H 1 LYS 0.0269
|
| 305 |
+
293 H -7.6184 -6.2424 8.3876 H 1 LYS 0.0317
|
| 306 |
+
294 H -7.4888 -7.3221 9.8277 H 1 LYS 0.0317
|
| 307 |
+
295 H -8.1137 -8.1835 6.9973 H 1 LYS 0.0813
|
| 308 |
+
296 H -9.2995 -8.0143 8.3498 H 1 LYS 0.0813
|
| 309 |
+
297 H -8.6093 -10.2844 8.0323 H 1 LYS 0.1994
|
| 310 |
+
298 H -7.0118 -9.8730 8.2684 H 1 LYS 0.1994
|
| 311 |
+
299 H -8.1056 -9.7170 9.5159 H 1 LYS 0.1994
|
| 312 |
+
300 H -2.5092 -6.0439 10.8713 H 1 LYS 0.1883
|
| 313 |
+
301 H -2.0148 -8.8357 11.4110 H 1 LYS 0.0800
|
| 314 |
+
302 H -0.3660 -6.5977 12.5244 H 1 LYS 0.0312
|
| 315 |
+
303 H -0.3960 -6.9743 10.7352 H 1 LYS 0.0312
|
| 316 |
+
304 H 0.4091 -9.1956 11.1969 H 1 LYS 0.0269
|
| 317 |
+
305 H 0.4172 -8.8456 12.9596 H 1 LYS 0.0269
|
| 318 |
+
306 H 2.2313 -7.4510 12.8102 H 1 LYS 0.0317
|
| 319 |
+
307 H 1.9275 -7.0778 11.0709 H 1 LYS 0.0317
|
| 320 |
+
308 H 2.5382 -9.4813 10.6040 H 1 LYS 0.0813
|
| 321 |
+
309 H 3.1507 -9.5430 12.2999 H 1 LYS 0.0813
|
| 322 |
+
310 H 4.8886 -9.0426 10.7308 H 1 LYS 0.1994
|
| 323 |
+
311 H 4.0671 -7.6974 10.1900 H 1 LYS 0.1994
|
| 324 |
+
312 H 4.6328 -7.7544 11.7564 H 1 LYS 0.1994
|
| 325 |
+
313 H -2.6050 -5.9532 13.4081 H 1 ASN 0.1885
|
| 326 |
+
314 H -2.3839 -7.2891 15.9577 H 1 ASN 0.0826
|
| 327 |
+
315 H -3.6274 -4.7159 15.0145 H 1 ASN 0.0551
|
| 328 |
+
316 H -2.1578 -4.9867 16.0478 H 1 ASN 0.0551
|
| 329 |
+
317 H -3.9318 -5.2205 19.0845 H 1 ASN 0.1814
|
| 330 |
+
318 H -2.4264 -5.5868 18.2355 H 1 ASN 0.1814
|
| 331 |
+
319 H -5.0607 -6.5457 13.7359 H 1 SER 0.1876
|
| 332 |
+
320 H -7.1687 -7.5674 15.3967 H 1 SER 0.0749
|
| 333 |
+
321 O -5.6162 -9.7680 13.5698 O.co2 1 SER -0.5665
|
| 334 |
+
322 H -7.1046 -7.5961 12.3720 H 1 SER 0.0599
|
| 335 |
+
323 H -7.3842 -6.1018 13.3464 H 1 SER 0.0599
|
| 336 |
+
324 H -9.3382 -7.1284 12.6868 H 1 SER 0.2096
|
| 337 |
+
@<TRIPOS>BOND
|
| 338 |
+
1 1 2 1
|
| 339 |
+
2 2 3 1
|
| 340 |
+
3 2 5 1
|
| 341 |
+
4 3 4 2
|
| 342 |
+
5 3 12 am
|
| 343 |
+
6 5 6 1
|
| 344 |
+
7 6 7 1
|
| 345 |
+
8 7 8 1
|
| 346 |
+
9 8 9 ar
|
| 347 |
+
10 9 10 ar
|
| 348 |
+
11 9 11 ar
|
| 349 |
+
12 12 13 1
|
| 350 |
+
13 13 14 1
|
| 351 |
+
14 13 16 1
|
| 352 |
+
15 14 15 2
|
| 353 |
+
16 14 17 am
|
| 354 |
+
17 17 18 1
|
| 355 |
+
18 18 19 1
|
| 356 |
+
19 18 21 1
|
| 357 |
+
20 19 20 2
|
| 358 |
+
21 19 22 am
|
| 359 |
+
22 22 23 1
|
| 360 |
+
23 23 24 1
|
| 361 |
+
24 23 26 1
|
| 362 |
+
25 24 25 2
|
| 363 |
+
26 24 30 am
|
| 364 |
+
27 26 27 1
|
| 365 |
+
28 27 28 2
|
| 366 |
+
29 27 29 am
|
| 367 |
+
30 30 31 1
|
| 368 |
+
31 31 32 1
|
| 369 |
+
32 31 34 1
|
| 370 |
+
33 32 33 2
|
| 371 |
+
34 32 38 am
|
| 372 |
+
35 34 35 1
|
| 373 |
+
36 35 36 1
|
| 374 |
+
37 35 37 1
|
| 375 |
+
38 38 39 1
|
| 376 |
+
39 39 40 1
|
| 377 |
+
40 39 42 1
|
| 378 |
+
41 40 41 2
|
| 379 |
+
42 40 52 am
|
| 380 |
+
43 42 43 1
|
| 381 |
+
44 43 44 2
|
| 382 |
+
45 43 45 1
|
| 383 |
+
46 44 46 1
|
| 384 |
+
47 45 47 ar
|
| 385 |
+
48 45 48 ar
|
| 386 |
+
49 46 47 1
|
| 387 |
+
50 47 49 ar
|
| 388 |
+
51 48 50 ar
|
| 389 |
+
52 49 51 ar
|
| 390 |
+
53 50 51 ar
|
| 391 |
+
54 52 53 1
|
| 392 |
+
55 52 58 1
|
| 393 |
+
56 53 54 1
|
| 394 |
+
57 53 56 1
|
| 395 |
+
58 54 55 2
|
| 396 |
+
59 54 59 am
|
| 397 |
+
60 56 57 1
|
| 398 |
+
61 57 58 1
|
| 399 |
+
62 59 60 1
|
| 400 |
+
63 60 61 1
|
| 401 |
+
64 60 63 1
|
| 402 |
+
65 61 62 2
|
| 403 |
+
66 61 65 am
|
| 404 |
+
67 63 64 1
|
| 405 |
+
68 65 66 1
|
| 406 |
+
69 65 71 1
|
| 407 |
+
70 66 67 1
|
| 408 |
+
71 66 69 1
|
| 409 |
+
72 67 68 2
|
| 410 |
+
73 67 72 am
|
| 411 |
+
74 69 70 1
|
| 412 |
+
75 70 71 1
|
| 413 |
+
76 72 73 1
|
| 414 |
+
77 73 74 1
|
| 415 |
+
78 73 76 1
|
| 416 |
+
79 74 75 2
|
| 417 |
+
80 74 80 am
|
| 418 |
+
81 76 77 1
|
| 419 |
+
82 77 78 1
|
| 420 |
+
83 77 79 1
|
| 421 |
+
84 80 81 1
|
| 422 |
+
85 81 82 1
|
| 423 |
+
86 81 84 1
|
| 424 |
+
87 82 83 2
|
| 425 |
+
88 82 88 am
|
| 426 |
+
89 84 85 1
|
| 427 |
+
90 85 86 1
|
| 428 |
+
91 86 87 1
|
| 429 |
+
92 88 89 1
|
| 430 |
+
93 89 90 1
|
| 431 |
+
94 89 92 1
|
| 432 |
+
95 90 91 2
|
| 433 |
+
96 90 96 am
|
| 434 |
+
97 92 93 1
|
| 435 |
+
98 92 94 1
|
| 436 |
+
99 93 95 1
|
| 437 |
+
100 96 97 1
|
| 438 |
+
101 97 98 1
|
| 439 |
+
102 97 100 1
|
| 440 |
+
103 98 99 2
|
| 441 |
+
104 98 105 am
|
| 442 |
+
105 100 101 1
|
| 443 |
+
106 101 102 1
|
| 444 |
+
107 102 103 1
|
| 445 |
+
108 103 104 1
|
| 446 |
+
109 105 106 1
|
| 447 |
+
110 106 107 1
|
| 448 |
+
111 106 109 1
|
| 449 |
+
112 107 108 2
|
| 450 |
+
113 107 116 am
|
| 451 |
+
114 109 110 1
|
| 452 |
+
115 110 111 1
|
| 453 |
+
116 111 112 1
|
| 454 |
+
117 112 113 ar
|
| 455 |
+
118 113 114 ar
|
| 456 |
+
119 113 115 ar
|
| 457 |
+
120 116 117 1
|
| 458 |
+
121 117 118 1
|
| 459 |
+
122 117 120 1
|
| 460 |
+
123 118 119 2
|
| 461 |
+
124 118 122 am
|
| 462 |
+
125 120 121 1
|
| 463 |
+
126 122 123 1
|
| 464 |
+
127 123 124 1
|
| 465 |
+
128 123 126 1
|
| 466 |
+
129 124 125 2
|
| 467 |
+
130 124 131 am
|
| 468 |
+
131 126 127 1
|
| 469 |
+
132 127 128 1
|
| 470 |
+
133 128 129 1
|
| 471 |
+
134 129 130 1
|
| 472 |
+
135 131 132 1
|
| 473 |
+
136 132 133 1
|
| 474 |
+
137 132 135 1
|
| 475 |
+
138 133 134 2
|
| 476 |
+
139 133 140 am
|
| 477 |
+
140 135 136 1
|
| 478 |
+
141 136 137 1
|
| 479 |
+
142 137 138 1
|
| 480 |
+
143 138 139 1
|
| 481 |
+
144 140 141 1
|
| 482 |
+
145 141 142 1
|
| 483 |
+
146 141 144 1
|
| 484 |
+
147 142 143 2
|
| 485 |
+
148 142 148 am
|
| 486 |
+
149 144 145 1
|
| 487 |
+
150 145 146 2
|
| 488 |
+
151 145 147 am
|
| 489 |
+
152 148 149 1
|
| 490 |
+
153 149 150 1
|
| 491 |
+
154 149 152 1
|
| 492 |
+
155 150 151 ar
|
| 493 |
+
156 152 153 1
|
| 494 |
+
157 1 154 1
|
| 495 |
+
158 1 155 1
|
| 496 |
+
159 1 156 1
|
| 497 |
+
160 2 157 1
|
| 498 |
+
161 5 158 1
|
| 499 |
+
162 5 159 1
|
| 500 |
+
163 6 160 1
|
| 501 |
+
164 6 161 1
|
| 502 |
+
165 7 162 1
|
| 503 |
+
166 7 163 1
|
| 504 |
+
167 8 164 1
|
| 505 |
+
168 10 165 1
|
| 506 |
+
169 10 166 1
|
| 507 |
+
170 11 167 1
|
| 508 |
+
171 11 168 1
|
| 509 |
+
172 12 169 1
|
| 510 |
+
173 13 170 1
|
| 511 |
+
174 16 171 1
|
| 512 |
+
175 16 172 1
|
| 513 |
+
176 16 173 1
|
| 514 |
+
177 17 174 1
|
| 515 |
+
178 18 175 1
|
| 516 |
+
179 21 176 1
|
| 517 |
+
180 21 177 1
|
| 518 |
+
181 21 178 1
|
| 519 |
+
182 22 179 1
|
| 520 |
+
183 23 180 1
|
| 521 |
+
184 26 181 1
|
| 522 |
+
185 26 182 1
|
| 523 |
+
186 29 183 1
|
| 524 |
+
187 29 184 1
|
| 525 |
+
188 30 185 1
|
| 526 |
+
189 31 186 1
|
| 527 |
+
190 34 187 1
|
| 528 |
+
191 34 188 1
|
| 529 |
+
192 35 189 1
|
| 530 |
+
193 36 190 1
|
| 531 |
+
194 36 191 1
|
| 532 |
+
195 36 192 1
|
| 533 |
+
196 37 193 1
|
| 534 |
+
197 37 194 1
|
| 535 |
+
198 37 195 1
|
| 536 |
+
199 38 196 1
|
| 537 |
+
200 39 197 1
|
| 538 |
+
201 42 198 1
|
| 539 |
+
202 42 199 1
|
| 540 |
+
203 44 200 1
|
| 541 |
+
204 46 201 1
|
| 542 |
+
205 48 202 1
|
| 543 |
+
206 49 203 1
|
| 544 |
+
207 50 204 1
|
| 545 |
+
208 51 205 1
|
| 546 |
+
209 53 206 1
|
| 547 |
+
210 56 207 1
|
| 548 |
+
211 56 208 1
|
| 549 |
+
212 57 209 1
|
| 550 |
+
213 57 210 1
|
| 551 |
+
214 58 211 1
|
| 552 |
+
215 58 212 1
|
| 553 |
+
216 59 213 1
|
| 554 |
+
217 60 214 1
|
| 555 |
+
218 63 215 1
|
| 556 |
+
219 63 216 1
|
| 557 |
+
220 64 217 1
|
| 558 |
+
221 66 218 1
|
| 559 |
+
222 69 219 1
|
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1 ARG 1
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+
|
2llq/2llq_ligand.sdf
ADDED
|
@@ -0,0 +1,653 @@
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|
| 1 |
+
2llq_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
322325 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.1110 16.0200 -2.6580 N 0 3 0 0 0
|
| 6 |
+
-2.9080 15.4290 -2.0230 C 0 0 0 0 0
|
| 7 |
+
-3.3390 14.3070 -1.0890 C 0 0 0 0 0
|
| 8 |
+
-3.5340 14.5180 0.1060 O 0 0 0 0 0
|
| 9 |
+
-2.1050 16.5000 -1.2710 C 0 0 0 0 0
|
| 10 |
+
-1.5950 17.6000 -2.1910 C 0 0 0 0 0
|
| 11 |
+
-0.0730 17.6650 -2.2200 C 0 0 0 0 0
|
| 12 |
+
0.5450 16.3460 -2.0880 N 0 0 0 0 0
|
| 13 |
+
1.4200 16.0290 -1.1350 C 0 0 0 0 0
|
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| 651 |
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154322 1 0 0 0
|
| 652 |
+
M END
|
| 653 |
+
$$$$
|
2llq/2llq_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,543 @@
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|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N GLU A 1 10.620 -4.603 6.191 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLU A 1 10.567 -5.040 4.800 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLU A 1 9.404 -5.999 4.566 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB GLU A 1 11.886 -5.702 4.393 1.00 0.00 C
|
| 6 |
+
ATOM 5 O GLU A 1 8.665 -5.862 3.590 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG GLU A 1 11.971 -6.043 2.912 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD GLU A 1 13.291 -6.689 2.520 1.00 0.00 C
|
| 9 |
+
ATOM 8 OE1 GLU A 1 14.220 -6.729 3.359 1.00 0.00 O
|
| 10 |
+
ATOM 9 OE2 GLU A 1 13.397 -7.159 1.365 1.00 0.00 O
|
| 11 |
+
ATOM 10 N GLU A 2 9.352 -7.093 5.376 1.00 0.00 N
|
| 12 |
+
ATOM 11 CA GLU A 2 8.255 -8.042 5.212 1.00 0.00 C
|
| 13 |
+
ATOM 12 C GLU A 2 6.902 -7.348 5.338 1.00 0.00 C
|
| 14 |
+
ATOM 13 CB GLU A 2 8.363 -9.172 6.240 1.00 0.00 C
|
| 15 |
+
ATOM 14 O GLU A 2 5.967 -7.660 4.597 1.00 0.00 O
|
| 16 |
+
ATOM 15 CG GLU A 2 7.360 -10.296 6.026 1.00 0.00 C
|
| 17 |
+
ATOM 16 CD GLU A 2 7.506 -10.983 4.679 1.00 0.00 C
|
| 18 |
+
ATOM 17 OE1 GLU A 2 8.573 -10.843 4.038 1.00 0.00 O
|
| 19 |
+
ATOM 18 OE2 GLU A 2 6.546 -11.666 4.258 1.00 0.00 O
|
| 20 |
+
ATOM 19 N GLU A 3 6.815 -6.423 6.231 1.00 0.00 N
|
| 21 |
+
ATOM 20 CA GLU A 3 5.566 -5.685 6.393 1.00 0.00 C
|
| 22 |
+
ATOM 21 C GLU A 3 5.232 -4.881 5.140 1.00 0.00 C
|
| 23 |
+
ATOM 22 CB GLU A 3 5.644 -4.756 7.607 1.00 0.00 C
|
| 24 |
+
ATOM 23 O GLU A 3 4.076 -4.833 4.717 1.00 0.00 O
|
| 25 |
+
ATOM 24 CG GLU A 3 5.645 -5.488 8.942 1.00 0.00 C
|
| 26 |
+
ATOM 25 CD GLU A 3 5.715 -4.553 10.138 1.00 0.00 C
|
| 27 |
+
ATOM 26 OE1 GLU A 3 5.795 -3.319 9.942 1.00 0.00 O
|
| 28 |
+
ATOM 27 OE2 GLU A 3 5.690 -5.058 11.283 1.00 0.00 O
|
| 29 |
+
ATOM 28 N ILE A 4 6.270 -4.318 4.526 1.00 0.00 N
|
| 30 |
+
ATOM 29 CA ILE A 4 6.060 -3.504 3.334 1.00 0.00 C
|
| 31 |
+
ATOM 30 C ILE A 4 5.641 -4.396 2.167 1.00 0.00 C
|
| 32 |
+
ATOM 31 CB ILE A 4 7.329 -2.702 2.966 1.00 0.00 C
|
| 33 |
+
ATOM 32 O ILE A 4 4.775 -4.023 1.373 1.00 0.00 O
|
| 34 |
+
ATOM 33 CG1 ILE A 4 7.656 -1.687 4.068 1.00 0.00 C
|
| 35 |
+
ATOM 34 CG2 ILE A 4 7.154 -2.006 1.614 1.00 0.00 C
|
| 36 |
+
ATOM 35 CD1 ILE A 4 8.959 -0.932 3.846 1.00 0.00 C
|
| 37 |
+
ATOM 36 N ARG A 5 6.207 -5.552 2.084 1.00 0.00 N
|
| 38 |
+
ATOM 37 CA ARG A 5 5.843 -6.496 1.033 1.00 0.00 C
|
| 39 |
+
ATOM 38 C ARG A 5 4.393 -6.947 1.179 1.00 0.00 C
|
| 40 |
+
ATOM 39 CB ARG A 5 6.774 -7.710 1.054 1.00 0.00 C
|
| 41 |
+
ATOM 40 O ARG A 5 3.668 -7.054 0.188 1.00 0.00 O
|
| 42 |
+
ATOM 41 CG ARG A 5 6.667 -8.592 -0.180 1.00 0.00 C
|
| 43 |
+
ATOM 42 CD ARG A 5 7.625 -9.772 -0.115 1.00 0.00 C
|
| 44 |
+
ATOM 43 NE ARG A 5 9.018 -9.339 -0.178 1.00 0.00 N
|
| 45 |
+
ATOM 44 NH1 ARG A 5 9.183 -9.506 -2.476 1.00 0.00 N
|
| 46 |
+
ATOM 45 NH2 ARG A 5 10.987 -8.821 -1.240 1.00 0.00 N
|
| 47 |
+
ATOM 46 CZ ARG A 5 9.726 -9.223 -1.298 1.00 0.00 C
|
| 48 |
+
ATOM 47 N GLU A 6 4.027 -7.209 2.442 1.00 0.00 N
|
| 49 |
+
ATOM 48 CA GLU A 6 2.642 -7.586 2.704 1.00 0.00 C
|
| 50 |
+
ATOM 49 C GLU A 6 1.683 -6.455 2.341 1.00 0.00 C
|
| 51 |
+
ATOM 50 CB GLU A 6 2.459 -7.979 4.173 1.00 0.00 C
|
| 52 |
+
ATOM 51 O GLU A 6 0.631 -6.694 1.745 1.00 0.00 O
|
| 53 |
+
ATOM 52 CG GLU A 6 3.059 -9.332 4.527 1.00 0.00 C
|
| 54 |
+
ATOM 53 CD GLU A 6 2.946 -9.670 6.005 1.00 0.00 C
|
| 55 |
+
ATOM 54 OE1 GLU A 6 2.416 -8.841 6.778 1.00 0.00 O
|
| 56 |
+
ATOM 55 OE2 GLU A 6 3.392 -10.773 6.392 1.00 0.00 O
|
| 57 |
+
ATOM 56 N ALA A 7 2.108 -5.313 2.708 1.00 0.00 N
|
| 58 |
+
ATOM 57 CA ALA A 7 1.274 -4.169 2.348 1.00 0.00 C
|
| 59 |
+
ATOM 58 C ALA A 7 1.153 -4.034 0.834 1.00 0.00 C
|
| 60 |
+
ATOM 59 CB ALA A 7 1.841 -2.886 2.951 1.00 0.00 C
|
| 61 |
+
ATOM 60 O ALA A 7 0.062 -3.793 0.310 1.00 0.00 O
|
| 62 |
+
ATOM 61 N PHE A 8 2.210 -4.187 0.118 1.00 0.00 N
|
| 63 |
+
ATOM 62 CA PHE A 8 2.216 -4.110 -1.338 1.00 0.00 C
|
| 64 |
+
ATOM 63 C PHE A 8 1.277 -5.149 -1.939 1.00 0.00 C
|
| 65 |
+
ATOM 64 CB PHE A 8 3.634 -4.306 -1.884 1.00 0.00 C
|
| 66 |
+
ATOM 65 O PHE A 8 0.565 -4.866 -2.905 1.00 0.00 O
|
| 67 |
+
ATOM 66 CG PHE A 8 3.745 -4.107 -3.372 1.00 0.00 C
|
| 68 |
+
ATOM 67 CD1 PHE A 8 3.712 -2.830 -3.919 1.00 0.00 C
|
| 69 |
+
ATOM 68 CD2 PHE A 8 3.883 -5.196 -4.221 1.00 0.00 C
|
| 70 |
+
ATOM 69 CE1 PHE A 8 3.816 -2.642 -5.296 1.00 0.00 C
|
| 71 |
+
ATOM 70 CE2 PHE A 8 3.987 -5.016 -5.597 1.00 0.00 C
|
| 72 |
+
ATOM 71 CZ PHE A 8 3.952 -3.739 -6.134 1.00 0.00 C
|
| 73 |
+
ATOM 72 N ARG A 9 1.229 -6.324 -1.416 1.00 0.00 N
|
| 74 |
+
ATOM 73 CA ARG A 9 0.399 -7.413 -1.919 1.00 0.00 C
|
| 75 |
+
ATOM 74 C ARG A 9 -1.083 -7.088 -1.763 1.00 0.00 C
|
| 76 |
+
ATOM 75 CB ARG A 9 0.728 -8.721 -1.195 1.00 0.00 C
|
| 77 |
+
ATOM 76 O ARG A 9 -1.905 -7.505 -2.582 1.00 0.00 O
|
| 78 |
+
ATOM 77 CG ARG A 9 2.003 -9.389 -1.681 1.00 0.00 C
|
| 79 |
+
ATOM 78 CD ARG A 9 2.241 -10.722 -0.986 1.00 0.00 C
|
| 80 |
+
ATOM 79 NE ARG A 9 3.575 -11.246 -1.265 1.00 0.00 N
|
| 81 |
+
ATOM 80 NH1 ARG A 9 3.736 -12.456 0.697 1.00 0.00 N
|
| 82 |
+
ATOM 81 NH2 ARG A 9 5.463 -12.473 -0.811 1.00 0.00 N
|
| 83 |
+
ATOM 82 CZ ARG A 9 4.255 -12.057 -0.459 1.00 0.00 C
|
| 84 |
+
ATOM 83 N VAL A 10 -1.359 -6.326 -0.700 1.00 0.00 N
|
| 85 |
+
ATOM 84 CA VAL A 10 -2.746 -5.927 -0.479 1.00 0.00 C
|
| 86 |
+
ATOM 85 C VAL A 10 -3.212 -5.027 -1.621 1.00 0.00 C
|
| 87 |
+
ATOM 86 CB VAL A 10 -2.920 -5.204 0.875 1.00 0.00 C
|
| 88 |
+
ATOM 87 O VAL A 10 -4.362 -5.116 -2.060 1.00 0.00 O
|
| 89 |
+
ATOM 88 CG1 VAL A 10 -4.287 -4.529 0.954 1.00 0.00 C
|
| 90 |
+
ATOM 89 CG2 VAL A 10 -2.738 -6.188 2.031 1.00 0.00 C
|
| 91 |
+
ATOM 90 N PHE A 11 -2.346 -4.256 -2.121 1.00 0.00 N
|
| 92 |
+
ATOM 91 CA PHE A 11 -2.693 -3.322 -3.186 1.00 0.00 C
|
| 93 |
+
ATOM 92 C PHE A 11 -2.571 -3.990 -4.551 1.00 0.00 C
|
| 94 |
+
ATOM 93 CB PHE A 11 -1.799 -2.081 -3.128 1.00 0.00 C
|
| 95 |
+
ATOM 94 O PHE A 11 -3.382 -3.740 -5.446 1.00 0.00 O
|
| 96 |
+
ATOM 95 CG PHE A 11 -2.139 -1.141 -2.002 1.00 0.00 C
|
| 97 |
+
ATOM 96 CD1 PHE A 11 -3.202 -0.254 -2.114 1.00 0.00 C
|
| 98 |
+
ATOM 97 CD2 PHE A 11 -1.394 -1.146 -0.829 1.00 0.00 C
|
| 99 |
+
ATOM 98 CE1 PHE A 11 -3.518 0.617 -1.074 1.00 0.00 C
|
| 100 |
+
ATOM 99 CE2 PHE A 11 -1.704 -0.279 0.214 1.00 0.00 C
|
| 101 |
+
ATOM 100 CZ PHE A 11 -2.766 0.602 0.090 1.00 0.00 C
|
| 102 |
+
ATOM 101 N ASP A 12 -1.538 -4.769 -4.757 1.00 0.00 N
|
| 103 |
+
ATOM 102 CA ASP A 12 -1.268 -5.459 -6.015 1.00 0.00 C
|
| 104 |
+
ATOM 103 C ASP A 12 -2.177 -6.674 -6.181 1.00 0.00 C
|
| 105 |
+
ATOM 104 CB ASP A 12 0.200 -5.885 -6.089 1.00 0.00 C
|
| 106 |
+
ATOM 105 O ASP A 12 -1.712 -7.814 -6.143 1.00 0.00 O
|
| 107 |
+
ATOM 106 CG ASP A 12 0.563 -6.532 -7.414 1.00 0.00 C
|
| 108 |
+
ATOM 107 OD1 ASP A 12 -0.156 -6.320 -8.414 1.00 0.00 O
|
| 109 |
+
ATOM 108 OD2 ASP A 12 1.578 -7.262 -7.458 1.00 0.00 O
|
| 110 |
+
ATOM 109 N LYS A 13 -3.436 -6.538 -6.478 1.00 0.00 N
|
| 111 |
+
ATOM 110 CA LYS A 13 -4.470 -7.565 -6.398 1.00 0.00 C
|
| 112 |
+
ATOM 111 C LYS A 13 -4.268 -8.633 -7.469 1.00 0.00 C
|
| 113 |
+
ATOM 112 CB LYS A 13 -5.860 -6.941 -6.536 1.00 0.00 C
|
| 114 |
+
ATOM 113 O LYS A 13 -4.614 -9.799 -7.263 1.00 0.00 O
|
| 115 |
+
ATOM 114 CG LYS A 13 -6.335 -6.206 -5.291 1.00 0.00 C
|
| 116 |
+
ATOM 115 CD LYS A 13 -7.786 -5.762 -5.425 1.00 0.00 C
|
| 117 |
+
ATOM 116 CE LYS A 13 -8.746 -6.934 -5.285 1.00 0.00 C
|
| 118 |
+
ATOM 117 NZ LYS A 13 -10.172 -6.498 -5.371 1.00 0.00 N
|
| 119 |
+
ATOM 118 N ASP A 14 -3.701 -8.222 -8.577 1.00 0.00 N
|
| 120 |
+
ATOM 119 CA ASP A 14 -3.550 -9.212 -9.638 1.00 0.00 C
|
| 121 |
+
ATOM 120 C ASP A 14 -2.163 -9.851 -9.601 1.00 0.00 C
|
| 122 |
+
ATOM 121 CB ASP A 14 -3.800 -8.575 -11.008 1.00 0.00 C
|
| 123 |
+
ATOM 122 O ASP A 14 -1.841 -10.696 -10.438 1.00 0.00 O
|
| 124 |
+
ATOM 123 CG ASP A 14 -2.793 -7.491 -11.349 1.00 0.00 C
|
| 125 |
+
ATOM 124 OD1 ASP A 14 -1.841 -7.275 -10.569 1.00 0.00 O
|
| 126 |
+
ATOM 125 OD2 ASP A 14 -2.956 -6.846 -12.407 1.00 0.00 O
|
| 127 |
+
ATOM 126 N GLY A 15 -1.267 -9.465 -8.795 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA GLY A 15 0.017 -10.105 -8.558 1.00 0.00 C
|
| 129 |
+
ATOM 128 C GLY A 15 1.026 -9.845 -9.661 1.00 0.00 C
|
| 130 |
+
ATOM 129 O GLY A 15 1.922 -10.659 -9.894 1.00 0.00 O
|
| 131 |
+
ATOM 130 N ASN A 16 0.861 -8.798 -10.463 1.00 0.00 N
|
| 132 |
+
ATOM 131 CA ASN A 16 1.753 -8.588 -11.598 1.00 0.00 C
|
| 133 |
+
ATOM 132 C ASN A 16 2.933 -7.695 -11.224 1.00 0.00 C
|
| 134 |
+
ATOM 133 CB ASN A 16 0.988 -7.991 -12.781 1.00 0.00 C
|
| 135 |
+
ATOM 134 O ASN A 16 3.753 -7.353 -12.078 1.00 0.00 O
|
| 136 |
+
ATOM 135 CG ASN A 16 0.509 -6.579 -12.513 1.00 0.00 C
|
| 137 |
+
ATOM 136 ND2 ASN A 16 -0.109 -5.963 -13.514 1.00 0.00 N
|
| 138 |
+
ATOM 137 OD1 ASN A 16 0.691 -6.046 -11.415 1.00 0.00 O
|
| 139 |
+
ATOM 138 N GLY A 17 2.977 -7.339 -9.958 1.00 0.00 N
|
| 140 |
+
ATOM 139 CA GLY A 17 4.132 -6.600 -9.474 1.00 0.00 C
|
| 141 |
+
ATOM 140 C GLY A 17 3.954 -5.096 -9.555 1.00 0.00 C
|
| 142 |
+
ATOM 141 O GLY A 17 4.903 -4.341 -9.332 1.00 0.00 O
|
| 143 |
+
ATOM 142 N TYR A 18 2.737 -4.615 -9.888 1.00 0.00 N
|
| 144 |
+
ATOM 143 CA TYR A 18 2.411 -3.197 -9.990 1.00 0.00 C
|
| 145 |
+
ATOM 144 C TYR A 18 1.098 -2.888 -9.283 1.00 0.00 C
|
| 146 |
+
ATOM 145 CB TYR A 18 2.326 -2.768 -11.459 1.00 0.00 C
|
| 147 |
+
ATOM 146 O TYR A 18 0.212 -3.742 -9.203 1.00 0.00 O
|
| 148 |
+
ATOM 147 CG TYR A 18 3.634 -2.883 -12.201 1.00 0.00 C
|
| 149 |
+
ATOM 148 CD1 TYR A 18 4.516 -1.806 -12.269 1.00 0.00 C
|
| 150 |
+
ATOM 149 CD2 TYR A 18 3.992 -4.067 -12.836 1.00 0.00 C
|
| 151 |
+
ATOM 150 CE1 TYR A 18 5.723 -1.907 -12.955 1.00 0.00 C
|
| 152 |
+
ATOM 151 CE2 TYR A 18 5.196 -4.180 -13.524 1.00 0.00 C
|
| 153 |
+
ATOM 152 OH TYR A 18 7.246 -3.200 -14.257 1.00 0.00 O
|
| 154 |
+
ATOM 153 CZ TYR A 18 6.054 -3.096 -13.578 1.00 0.00 C
|
| 155 |
+
ATOM 154 N ILE A 19 1.031 -1.708 -8.781 1.00 0.00 N
|
| 156 |
+
ATOM 155 CA ILE A 19 -0.235 -1.159 -8.310 1.00 0.00 C
|
| 157 |
+
ATOM 156 C ILE A 19 -0.802 -0.201 -9.356 1.00 0.00 C
|
| 158 |
+
ATOM 157 CB ILE A 19 -0.069 -0.436 -6.955 1.00 0.00 C
|
| 159 |
+
ATOM 158 O ILE A 19 -0.171 0.804 -9.693 1.00 0.00 O
|
| 160 |
+
ATOM 159 CG1 ILE A 19 0.456 -1.408 -5.893 1.00 0.00 C
|
| 161 |
+
ATOM 160 CG2 ILE A 19 -1.393 0.194 -6.513 1.00 0.00 C
|
| 162 |
+
ATOM 161 CD1 ILE A 19 1.018 -0.726 -4.654 1.00 0.00 C
|
| 163 |
+
ATOM 162 N SER A 20 -1.948 -0.529 -9.858 1.00 0.00 N
|
| 164 |
+
ATOM 163 CA SER A 20 -2.627 0.327 -10.825 1.00 0.00 C
|
| 165 |
+
ATOM 164 C SER A 20 -3.619 1.260 -10.138 1.00 0.00 C
|
| 166 |
+
ATOM 165 CB SER A 20 -3.351 -0.517 -11.875 1.00 0.00 C
|
| 167 |
+
ATOM 166 O SER A 20 -3.907 1.102 -8.949 1.00 0.00 O
|
| 168 |
+
ATOM 167 OG SER A 20 -4.479 -1.162 -11.310 1.00 0.00 O
|
| 169 |
+
ATOM 168 N ALA A 21 -4.117 2.182 -10.879 1.00 0.00 N
|
| 170 |
+
ATOM 169 CA ALA A 21 -5.156 3.075 -10.373 1.00 0.00 C
|
| 171 |
+
ATOM 170 C ALA A 21 -6.381 2.289 -9.916 1.00 0.00 C
|
| 172 |
+
ATOM 171 CB ALA A 21 -5.549 4.094 -11.442 1.00 0.00 C
|
| 173 |
+
ATOM 172 O ALA A 21 -6.974 2.597 -8.880 1.00 0.00 O
|
| 174 |
+
ATOM 173 N ALA A 22 -6.770 1.296 -10.675 1.00 0.00 N
|
| 175 |
+
ATOM 174 CA ALA A 22 -7.925 0.464 -10.346 1.00 0.00 C
|
| 176 |
+
ATOM 175 C ALA A 22 -7.708 -0.277 -9.029 1.00 0.00 C
|
| 177 |
+
ATOM 176 CB ALA A 22 -8.205 -0.528 -11.471 1.00 0.00 C
|
| 178 |
+
ATOM 177 O ALA A 22 -8.625 -0.378 -8.209 1.00 0.00 O
|
| 179 |
+
ATOM 178 N GLU A 23 -6.550 -0.896 -8.879 1.00 0.00 N
|
| 180 |
+
ATOM 179 CA GLU A 23 -6.234 -1.608 -7.644 1.00 0.00 C
|
| 181 |
+
ATOM 180 C GLU A 23 -6.227 -0.661 -6.448 1.00 0.00 C
|
| 182 |
+
ATOM 181 CB GLU A 23 -4.882 -2.315 -7.763 1.00 0.00 C
|
| 183 |
+
ATOM 182 O GLU A 23 -6.722 -1.008 -5.373 1.00 0.00 O
|
| 184 |
+
ATOM 183 CG GLU A 23 -4.891 -3.505 -8.711 1.00 0.00 C
|
| 185 |
+
ATOM 184 CD GLU A 23 -3.504 -4.062 -8.990 1.00 0.00 C
|
| 186 |
+
ATOM 185 OE1 GLU A 23 -2.534 -3.272 -9.050 1.00 0.00 O
|
| 187 |
+
ATOM 186 OE2 GLU A 23 -3.386 -5.297 -9.151 1.00 0.00 O
|
| 188 |
+
ATOM 187 N LEU A 24 -5.624 0.486 -6.577 1.00 0.00 N
|
| 189 |
+
ATOM 188 CA LEU A 24 -5.615 1.486 -5.516 1.00 0.00 C
|
| 190 |
+
ATOM 189 C LEU A 24 -7.036 1.904 -5.151 1.00 0.00 C
|
| 191 |
+
ATOM 190 CB LEU A 24 -4.803 2.713 -5.940 1.00 0.00 C
|
| 192 |
+
ATOM 191 O LEU A 24 -7.389 1.953 -3.970 1.00 0.00 O
|
| 193 |
+
ATOM 192 CG LEU A 24 -4.772 3.881 -4.952 1.00 0.00 C
|
| 194 |
+
ATOM 193 CD1 LEU A 24 -4.198 3.427 -3.614 1.00 0.00 C
|
| 195 |
+
ATOM 194 CD2 LEU A 24 -3.962 5.041 -5.521 1.00 0.00 C
|
| 196 |
+
ATOM 195 N ARG A 25 -7.898 2.211 -6.096 1.00 0.00 N
|
| 197 |
+
ATOM 196 CA ARG A 25 -9.286 2.590 -5.848 1.00 0.00 C
|
| 198 |
+
ATOM 197 C ARG A 25 -10.030 1.488 -5.101 1.00 0.00 C
|
| 199 |
+
ATOM 198 CB ARG A 25 -10.001 2.905 -7.164 1.00 0.00 C
|
| 200 |
+
ATOM 199 O ARG A 25 -10.768 1.762 -4.152 1.00 0.00 O
|
| 201 |
+
ATOM 200 CG ARG A 25 -11.404 3.462 -6.984 1.00 0.00 C
|
| 202 |
+
ATOM 201 CD ARG A 25 -12.100 3.679 -8.322 1.00 0.00 C
|
| 203 |
+
ATOM 202 NE ARG A 25 -11.405 4.672 -9.135 1.00 0.00 N
|
| 204 |
+
ATOM 203 NH1 ARG A 25 -12.670 6.461 -8.402 1.00 0.00 N
|
| 205 |
+
ATOM 204 NH2 ARG A 25 -10.996 6.787 -9.933 1.00 0.00 N
|
| 206 |
+
ATOM 205 CZ ARG A 25 -11.692 5.971 -9.155 1.00 0.00 C
|
| 207 |
+
ATOM 206 N HIS A 26 -9.781 0.281 -5.554 1.00 0.00 N
|
| 208 |
+
ATOM 207 CA HIS A 26 -10.433 -0.859 -4.919 1.00 0.00 C
|
| 209 |
+
ATOM 208 C HIS A 26 -10.078 -0.943 -3.438 1.00 0.00 C
|
| 210 |
+
ATOM 209 CB HIS A 26 -10.044 -2.159 -5.625 1.00 0.00 C
|
| 211 |
+
ATOM 210 O HIS A 26 -10.962 -1.083 -2.591 1.00 0.00 O
|
| 212 |
+
ATOM 211 CG HIS A 26 -10.700 -3.374 -5.051 1.00 0.00 C
|
| 213 |
+
ATOM 212 CD2 HIS A 26 -10.228 -4.328 -4.215 1.00 0.00 C
|
| 214 |
+
ATOM 213 ND1 HIS A 26 -12.006 -3.716 -5.329 1.00 0.00 N
|
| 215 |
+
ATOM 214 CE1 HIS A 26 -12.309 -4.831 -4.686 1.00 0.00 C
|
| 216 |
+
ATOM 215 NE2 HIS A 26 -11.247 -5.224 -4.003 1.00 0.00 N
|
| 217 |
+
ATOM 216 N VAL A 27 -8.863 -0.846 -3.137 1.00 0.00 N
|
| 218 |
+
ATOM 217 CA VAL A 27 -8.406 -0.974 -1.758 1.00 0.00 C
|
| 219 |
+
ATOM 218 C VAL A 27 -8.932 0.194 -0.928 1.00 0.00 C
|
| 220 |
+
ATOM 219 CB VAL A 27 -6.864 -1.035 -1.675 1.00 0.00 C
|
| 221 |
+
ATOM 220 O VAL A 27 -9.448 -0.003 0.175 1.00 0.00 O
|
| 222 |
+
ATOM 221 CG1 VAL A 27 -6.398 -0.937 -0.223 1.00 0.00 C
|
| 223 |
+
ATOM 222 CG2 VAL A 27 -6.345 -2.319 -2.320 1.00 0.00 C
|
| 224 |
+
ATOM 223 N MET A 28 -8.823 1.381 -1.505 1.00 0.00 N
|
| 225 |
+
ATOM 224 CA MET A 28 -9.255 2.559 -0.758 1.00 0.00 C
|
| 226 |
+
ATOM 225 C MET A 28 -10.760 2.528 -0.516 1.00 0.00 C
|
| 227 |
+
ATOM 226 CB MET A 28 -8.871 3.840 -1.501 1.00 0.00 C
|
| 228 |
+
ATOM 227 O MET A 28 -11.227 2.876 0.570 1.00 0.00 O
|
| 229 |
+
ATOM 228 CG MET A 28 -7.371 4.029 -1.660 1.00 0.00 C
|
| 230 |
+
ATOM 229 SD MET A 28 -6.492 4.065 -0.050 1.00 0.00 S
|
| 231 |
+
ATOM 230 CE MET A 28 -6.987 5.706 0.548 1.00 0.00 C
|
| 232 |
+
ATOM 231 N THR A 29 -11.557 2.093 -1.481 1.00 0.00 N
|
| 233 |
+
ATOM 232 CA THR A 29 -13.001 1.959 -1.326 1.00 0.00 C
|
| 234 |
+
ATOM 233 C THR A 29 -13.337 0.939 -0.242 1.00 0.00 C
|
| 235 |
+
ATOM 234 CB THR A 29 -13.668 1.542 -2.651 1.00 0.00 C
|
| 236 |
+
ATOM 235 O THR A 29 -14.233 1.165 0.574 1.00 0.00 O
|
| 237 |
+
ATOM 236 CG2 THR A 29 -15.168 1.335 -2.469 1.00 0.00 C
|
| 238 |
+
ATOM 237 OG1 THR A 29 -13.454 2.566 -3.630 1.00 0.00 O
|
| 239 |
+
ATOM 238 N ASN A 30 -12.650 -0.149 -0.188 1.00 0.00 N
|
| 240 |
+
ATOM 239 CA ASN A 30 -12.853 -1.166 0.839 1.00 0.00 C
|
| 241 |
+
ATOM 240 C ASN A 30 -12.531 -0.630 2.231 1.00 0.00 C
|
| 242 |
+
ATOM 241 CB ASN A 30 -12.009 -2.407 0.540 1.00 0.00 C
|
| 243 |
+
ATOM 242 O ASN A 30 -13.071 -1.114 3.227 1.00 0.00 O
|
| 244 |
+
ATOM 243 CG ASN A 30 -12.573 -3.238 -0.595 1.00 0.00 C
|
| 245 |
+
ATOM 244 ND2 ASN A 30 -11.747 -4.112 -1.157 1.00 0.00 N
|
| 246 |
+
ATOM 245 OD1 ASN A 30 -13.741 -3.094 -0.965 1.00 0.00 O
|
| 247 |
+
ATOM 246 N LEU A 31 -11.666 0.368 2.282 1.00 0.00 N
|
| 248 |
+
ATOM 247 CA LEU A 31 -11.316 0.980 3.559 1.00 0.00 C
|
| 249 |
+
ATOM 248 C LEU A 31 -12.303 2.084 3.923 1.00 0.00 C
|
| 250 |
+
ATOM 249 CB LEU A 31 -9.895 1.545 3.512 1.00 0.00 C
|
| 251 |
+
ATOM 250 O LEU A 31 -12.168 2.724 4.967 1.00 0.00 O
|
| 252 |
+
ATOM 251 CG LEU A 31 -8.759 0.521 3.455 1.00 0.00 C
|
| 253 |
+
ATOM 252 CD1 LEU A 31 -7.425 1.223 3.218 1.00 0.00 C
|
| 254 |
+
ATOM 253 CD2 LEU A 31 -8.716 -0.302 4.736 1.00 0.00 C
|
| 255 |
+
ATOM 254 N GLY A 32 -13.178 2.356 3.072 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA GLY A 32 -14.212 3.338 3.360 1.00 0.00 C
|
| 257 |
+
ATOM 256 C GLY A 32 -13.867 4.729 2.864 1.00 0.00 C
|
| 258 |
+
ATOM 257 O GLY A 32 -14.535 5.703 3.217 1.00 0.00 O
|
| 259 |
+
ATOM 258 N GLU A 33 -12.758 4.720 2.067 1.00 0.00 N
|
| 260 |
+
ATOM 259 CA GLU A 33 -12.389 6.004 1.479 1.00 0.00 C
|
| 261 |
+
ATOM 260 C GLU A 33 -13.029 6.187 0.106 1.00 0.00 C
|
| 262 |
+
ATOM 261 CB GLU A 33 -10.866 6.128 1.370 1.00 0.00 C
|
| 263 |
+
ATOM 262 O GLU A 33 -13.002 5.277 -0.724 1.00 0.00 O
|
| 264 |
+
ATOM 263 CG GLU A 33 -10.144 6.036 2.706 1.00 0.00 C
|
| 265 |
+
ATOM 264 CD GLU A 33 -10.420 7.221 3.619 1.00 0.00 C
|
| 266 |
+
ATOM 265 OE1 GLU A 33 -10.829 8.292 3.116 1.00 0.00 O
|
| 267 |
+
ATOM 266 OE2 GLU A 33 -10.224 7.077 4.847 1.00 0.00 O
|
| 268 |
+
ATOM 267 N LYS A 34 -13.635 7.250 -0.087 1.00 0.00 N
|
| 269 |
+
ATOM 268 CA LYS A 34 -14.150 7.641 -1.396 1.00 0.00 C
|
| 270 |
+
ATOM 269 C LYS A 34 -13.199 8.611 -2.093 1.00 0.00 C
|
| 271 |
+
ATOM 270 CB LYS A 34 -15.536 8.274 -1.261 1.00 0.00 C
|
| 272 |
+
ATOM 271 O LYS A 34 -13.012 9.741 -1.637 1.00 0.00 O
|
| 273 |
+
ATOM 272 CG LYS A 34 -16.613 7.310 -0.788 1.00 0.00 C
|
| 274 |
+
ATOM 273 CD LYS A 34 -17.981 7.977 -0.745 1.00 0.00 C
|
| 275 |
+
ATOM 274 CE LYS A 34 -19.052 7.027 -0.224 1.00 0.00 C
|
| 276 |
+
ATOM 275 NZ LYS A 34 -20.393 7.682 -0.165 1.00 0.00 N
|
| 277 |
+
ATOM 276 N LEU A 35 -12.404 8.082 -2.973 1.00 0.00 N
|
| 278 |
+
ATOM 277 CA LEU A 35 -11.481 8.921 -3.730 1.00 0.00 C
|
| 279 |
+
ATOM 278 C LEU A 35 -12.032 9.216 -5.121 1.00 0.00 C
|
| 280 |
+
ATOM 279 CB LEU A 35 -10.112 8.244 -3.843 1.00 0.00 C
|
| 281 |
+
ATOM 280 O LEU A 35 -12.628 8.344 -5.756 1.00 0.00 O
|
| 282 |
+
ATOM 281 CG LEU A 35 -9.378 7.976 -2.529 1.00 0.00 C
|
| 283 |
+
ATOM 282 CD1 LEU A 35 -8.142 7.118 -2.778 1.00 0.00 C
|
| 284 |
+
ATOM 283 CD2 LEU A 35 -8.996 9.288 -1.852 1.00 0.00 C
|
| 285 |
+
ATOM 284 N THR A 36 -11.923 10.408 -5.555 1.00 0.00 N
|
| 286 |
+
ATOM 285 CA THR A 36 -12.204 10.716 -6.953 1.00 0.00 C
|
| 287 |
+
ATOM 286 C THR A 36 -11.127 10.134 -7.863 1.00 0.00 C
|
| 288 |
+
ATOM 287 CB THR A 36 -12.306 12.236 -7.182 1.00 0.00 C
|
| 289 |
+
ATOM 288 O THR A 36 -10.027 9.816 -7.405 1.00 0.00 O
|
| 290 |
+
ATOM 289 CG2 THR A 36 -13.302 12.871 -6.217 1.00 0.00 C
|
| 291 |
+
ATOM 290 OG1 THR A 36 -11.018 12.830 -6.982 1.00 0.00 O
|
| 292 |
+
ATOM 291 N ASP A 37 -11.501 9.947 -9.169 1.00 0.00 N
|
| 293 |
+
ATOM 292 CA ASP A 37 -10.519 9.484 -10.145 1.00 0.00 C
|
| 294 |
+
ATOM 293 C ASP A 37 -9.293 10.393 -10.164 1.00 0.00 C
|
| 295 |
+
ATOM 294 CB ASP A 37 -11.142 9.412 -11.540 1.00 0.00 C
|
| 296 |
+
ATOM 295 O ASP A 37 -8.164 9.919 -10.313 1.00 0.00 O
|
| 297 |
+
ATOM 296 CG ASP A 37 -12.140 8.276 -11.686 1.00 0.00 C
|
| 298 |
+
ATOM 297 OD1 ASP A 37 -12.118 7.335 -10.863 1.00 0.00 O
|
| 299 |
+
ATOM 298 OD2 ASP A 37 -12.954 8.321 -12.635 1.00 0.00 O
|
| 300 |
+
ATOM 299 N GLU A 38 -9.503 11.686 -9.929 1.00 0.00 N
|
| 301 |
+
ATOM 300 CA GLU A 38 -8.413 12.657 -9.904 1.00 0.00 C
|
| 302 |
+
ATOM 301 C GLU A 38 -7.501 12.432 -8.700 1.00 0.00 C
|
| 303 |
+
ATOM 302 CB GLU A 38 -8.964 14.085 -9.887 1.00 0.00 C
|
| 304 |
+
ATOM 303 O GLU A 38 -6.278 12.524 -8.815 1.00 0.00 O
|
| 305 |
+
ATOM 304 CG GLU A 38 -9.586 14.520 -11.205 1.00 0.00 C
|
| 306 |
+
ATOM 305 CD GLU A 38 -10.999 13.994 -11.405 1.00 0.00 C
|
| 307 |
+
ATOM 306 OE1 GLU A 38 -11.610 13.509 -10.426 1.00 0.00 O
|
| 308 |
+
ATOM 307 OE2 GLU A 38 -11.498 14.066 -12.551 1.00 0.00 O
|
| 309 |
+
ATOM 308 N GLU A 39 -8.124 12.172 -7.599 1.00 0.00 N
|
| 310 |
+
ATOM 309 CA GLU A 39 -7.339 11.920 -6.394 1.00 0.00 C
|
| 311 |
+
ATOM 310 C GLU A 39 -6.512 10.644 -6.531 1.00 0.00 C
|
| 312 |
+
ATOM 311 CB GLU A 39 -8.251 11.825 -5.169 1.00 0.00 C
|
| 313 |
+
ATOM 312 O GLU A 39 -5.351 10.603 -6.119 1.00 0.00 O
|
| 314 |
+
ATOM 313 CG GLU A 39 -8.813 13.166 -4.717 1.00 0.00 C
|
| 315 |
+
ATOM 314 CD GLU A 39 -9.849 13.040 -3.611 1.00 0.00 C
|
| 316 |
+
ATOM 315 OE1 GLU A 39 -10.618 12.052 -3.609 1.00 0.00 O
|
| 317 |
+
ATOM 316 OE2 GLU A 39 -9.894 13.938 -2.740 1.00 0.00 O
|
| 318 |
+
ATOM 317 N VAL A 40 -7.102 9.590 -7.136 1.00 0.00 N
|
| 319 |
+
ATOM 318 CA VAL A 40 -6.393 8.335 -7.359 1.00 0.00 C
|
| 320 |
+
ATOM 319 C VAL A 40 -5.226 8.562 -8.318 1.00 0.00 C
|
| 321 |
+
ATOM 320 CB VAL A 40 -7.334 7.242 -7.916 1.00 0.00 C
|
| 322 |
+
ATOM 321 O VAL A 40 -4.103 8.124 -8.056 1.00 0.00 O
|
| 323 |
+
ATOM 322 CG1 VAL A 40 -6.540 6.005 -8.330 1.00 0.00 C
|
| 324 |
+
ATOM 323 CG2 VAL A 40 -8.397 6.879 -6.882 1.00 0.00 C
|
| 325 |
+
ATOM 324 N ASP A 41 -5.447 9.291 -9.364 1.00 0.00 N
|
| 326 |
+
ATOM 325 CA ASP A 41 -4.417 9.592 -10.354 1.00 0.00 C
|
| 327 |
+
ATOM 326 C ASP A 41 -3.275 10.393 -9.732 1.00 0.00 C
|
| 328 |
+
ATOM 327 CB ASP A 41 -5.016 10.361 -11.534 1.00 0.00 C
|
| 329 |
+
ATOM 328 O ASP A 41 -2.105 10.158 -10.041 1.00 0.00 O
|
| 330 |
+
ATOM 329 CG ASP A 41 -5.899 9.496 -12.417 1.00 0.00 C
|
| 331 |
+
ATOM 330 OD1 ASP A 41 -5.819 8.252 -12.329 1.00 0.00 O
|
| 332 |
+
ATOM 331 OD2 ASP A 41 -6.681 10.065 -13.210 1.00 0.00 O
|
| 333 |
+
ATOM 332 N GLU A 42 -3.689 11.292 -8.884 1.00 0.00 N
|
| 334 |
+
ATOM 333 CA GLU A 42 -2.674 12.103 -8.219 1.00 0.00 C
|
| 335 |
+
ATOM 334 C GLU A 42 -1.804 11.254 -7.296 1.00 0.00 C
|
| 336 |
+
ATOM 335 CB GLU A 42 -3.328 13.239 -7.427 1.00 0.00 C
|
| 337 |
+
ATOM 336 O GLU A 42 -0.585 11.427 -7.251 1.00 0.00 O
|
| 338 |
+
ATOM 337 CG GLU A 42 -2.333 14.193 -6.784 1.00 0.00 C
|
| 339 |
+
ATOM 338 CD GLU A 42 -2.989 15.410 -6.152 1.00 0.00 C
|
| 340 |
+
ATOM 339 OE1 GLU A 42 -4.239 15.467 -6.103 1.00 0.00 O
|
| 341 |
+
ATOM 340 OE2 GLU A 42 -2.249 16.313 -5.702 1.00 0.00 O
|
| 342 |
+
ATOM 341 N MET A 43 -2.418 10.365 -6.569 1.00 0.00 N
|
| 343 |
+
ATOM 342 CA MET A 43 -1.656 9.480 -5.692 1.00 0.00 C
|
| 344 |
+
ATOM 343 C MET A 43 -0.677 8.629 -6.494 1.00 0.00 C
|
| 345 |
+
ATOM 344 CB MET A 43 -2.596 8.580 -4.887 1.00 0.00 C
|
| 346 |
+
ATOM 345 O MET A 43 0.477 8.464 -6.099 1.00 0.00 O
|
| 347 |
+
ATOM 346 CG MET A 43 -3.366 9.313 -3.801 1.00 0.00 C
|
| 348 |
+
ATOM 347 SD MET A 43 -4.522 8.213 -2.895 1.00 0.00 S
|
| 349 |
+
ATOM 348 CE MET A 43 -3.345 7.276 -1.881 1.00 0.00 C
|
| 350 |
+
ATOM 349 N ILE A 44 -1.128 8.122 -7.602 1.00 0.00 N
|
| 351 |
+
ATOM 350 CA ILE A 44 -0.279 7.309 -8.465 1.00 0.00 C
|
| 352 |
+
ATOM 351 C ILE A 44 0.876 8.155 -8.996 1.00 0.00 C
|
| 353 |
+
ATOM 352 CB ILE A 44 -1.082 6.701 -9.638 1.00 0.00 C
|
| 354 |
+
ATOM 353 O ILE A 44 2.034 7.730 -8.957 1.00 0.00 O
|
| 355 |
+
ATOM 354 CG1 ILE A 44 -2.054 5.634 -9.121 1.00 0.00 C
|
| 356 |
+
ATOM 355 CG2 ILE A 44 -0.139 6.119 -10.694 1.00 0.00 C
|
| 357 |
+
ATOM 356 CD1 ILE A 44 -1.374 4.361 -8.634 1.00 0.00 C
|
| 358 |
+
ATOM 357 N ARG A 45 0.594 9.382 -9.467 1.00 0.00 N
|
| 359 |
+
ATOM 358 CA ARG A 45 1.622 10.257 -10.022 1.00 0.00 C
|
| 360 |
+
ATOM 359 C ARG A 45 2.693 10.570 -8.982 1.00 0.00 C
|
| 361 |
+
ATOM 360 CB ARG A 45 1.001 11.556 -10.542 1.00 0.00 C
|
| 362 |
+
ATOM 361 O ARG A 45 3.884 10.597 -9.299 1.00 0.00 O
|
| 363 |
+
ATOM 362 CG ARG A 45 1.929 12.371 -11.429 1.00 0.00 C
|
| 364 |
+
ATOM 363 CD ARG A 45 1.295 13.690 -11.845 1.00 0.00 C
|
| 365 |
+
ATOM 364 NE ARG A 45 0.095 13.482 -12.650 1.00 0.00 N
|
| 366 |
+
ATOM 365 NH1 ARG A 45 -1.132 15.152 -11.627 1.00 0.00 N
|
| 367 |
+
ATOM 366 NH2 ARG A 45 -2.063 13.908 -13.313 1.00 0.00 N
|
| 368 |
+
ATOM 367 CZ ARG A 45 -1.031 14.181 -12.528 1.00 0.00 C
|
| 369 |
+
ATOM 368 N GLU A 46 2.261 10.674 -7.756 1.00 0.00 N
|
| 370 |
+
ATOM 369 CA GLU A 46 3.199 11.000 -6.686 1.00 0.00 C
|
| 371 |
+
ATOM 370 C GLU A 46 4.137 9.832 -6.399 1.00 0.00 C
|
| 372 |
+
ATOM 371 CB GLU A 46 2.447 11.394 -5.412 1.00 0.00 C
|
| 373 |
+
ATOM 372 O GLU A 46 5.304 10.036 -6.055 1.00 0.00 O
|
| 374 |
+
ATOM 373 CG GLU A 46 1.790 12.766 -5.485 1.00 0.00 C
|
| 375 |
+
ATOM 374 CD GLU A 46 1.034 13.137 -4.220 1.00 0.00 C
|
| 376 |
+
ATOM 375 OE1 GLU A 46 1.028 12.335 -3.259 1.00 0.00 O
|
| 377 |
+
ATOM 376 OE2 GLU A 46 0.441 14.238 -4.189 1.00 0.00 O
|
| 378 |
+
ATOM 377 N ALA A 47 3.661 8.690 -6.596 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA ALA A 47 4.452 7.516 -6.238 1.00 0.00 C
|
| 380 |
+
ATOM 379 C ALA A 47 5.214 6.978 -7.445 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB ALA A 47 3.555 6.429 -5.650 1.00 0.00 C
|
| 382 |
+
ATOM 381 O ALA A 47 6.173 6.217 -7.293 1.00 0.00 O
|
| 383 |
+
ATOM 382 N ASP A 48 4.822 7.316 -8.640 1.00 0.00 N
|
| 384 |
+
ATOM 383 CA ASP A 48 5.266 6.747 -9.909 1.00 0.00 C
|
| 385 |
+
ATOM 384 C ASP A 48 6.550 7.417 -10.391 1.00 0.00 C
|
| 386 |
+
ATOM 385 CB ASP A 48 4.171 6.882 -10.970 1.00 0.00 C
|
| 387 |
+
ATOM 386 O ASP A 48 6.531 8.185 -11.355 1.00 0.00 O
|
| 388 |
+
ATOM 387 CG ASP A 48 4.545 6.237 -12.292 1.00 0.00 C
|
| 389 |
+
ATOM 388 OD1 ASP A 48 5.389 5.315 -12.305 1.00 0.00 O
|
| 390 |
+
ATOM 389 OD2 ASP A 48 3.992 6.656 -13.332 1.00 0.00 O
|
| 391 |
+
ATOM 390 N ILE A 49 7.665 7.105 -9.877 1.00 0.00 N
|
| 392 |
+
ATOM 391 CA ILE A 49 8.941 7.769 -10.115 1.00 0.00 C
|
| 393 |
+
ATOM 392 C ILE A 49 9.357 7.580 -11.573 1.00 0.00 C
|
| 394 |
+
ATOM 393 CB ILE A 49 10.042 7.235 -9.172 1.00 0.00 C
|
| 395 |
+
ATOM 394 O ILE A 49 9.868 8.508 -12.205 1.00 0.00 O
|
| 396 |
+
ATOM 395 CG1 ILE A 49 9.724 7.604 -7.718 1.00 0.00 C
|
| 397 |
+
ATOM 396 CG2 ILE A 49 11.416 7.771 -9.585 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD1 ILE A 49 10.677 6.993 -6.701 1.00 0.00 C
|
| 399 |
+
ATOM 398 N ASP A 50 9.046 6.486 -12.213 1.00 0.00 N
|
| 400 |
+
ATOM 399 CA ASP A 50 9.493 6.239 -13.581 1.00 0.00 C
|
| 401 |
+
ATOM 400 C ASP A 50 8.426 6.654 -14.590 1.00 0.00 C
|
| 402 |
+
ATOM 401 CB ASP A 50 9.851 4.764 -13.770 1.00 0.00 C
|
| 403 |
+
ATOM 402 O ASP A 50 8.605 6.482 -15.798 1.00 0.00 O
|
| 404 |
+
ATOM 403 CG ASP A 50 8.651 3.842 -13.646 1.00 0.00 C
|
| 405 |
+
ATOM 404 OD1 ASP A 50 7.522 4.335 -13.432 1.00 0.00 O
|
| 406 |
+
ATOM 405 OD2 ASP A 50 8.836 2.610 -13.759 1.00 0.00 O
|
| 407 |
+
ATOM 406 N GLY A 51 7.223 7.052 -14.179 1.00 0.00 N
|
| 408 |
+
ATOM 407 CA GLY A 51 6.224 7.673 -15.034 1.00 0.00 C
|
| 409 |
+
ATOM 408 C GLY A 51 5.442 6.670 -15.862 1.00 0.00 C
|
| 410 |
+
ATOM 409 O GLY A 51 4.943 7.001 -16.939 1.00 0.00 O
|
| 411 |
+
ATOM 410 N ASP A 52 5.342 5.406 -15.521 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA ASP A 52 4.692 4.406 -16.364 1.00 0.00 C
|
| 413 |
+
ATOM 412 C ASP A 52 3.219 4.251 -15.991 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB ASP A 52 5.409 3.059 -16.250 1.00 0.00 C
|
| 415 |
+
ATOM 414 O ASP A 52 2.521 3.400 -16.547 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG ASP A 52 5.343 2.469 -14.853 1.00 0.00 C
|
| 417 |
+
ATOM 416 OD1 ASP A 52 4.881 3.159 -13.919 1.00 0.00 O
|
| 418 |
+
ATOM 417 OD2 ASP A 52 5.760 1.303 -14.684 1.00 0.00 O
|
| 419 |
+
ATOM 418 N GLY A 53 2.721 5.094 -15.033 1.00 0.00 N
|
| 420 |
+
ATOM 419 CA GLY A 53 1.306 5.132 -14.702 1.00 0.00 C
|
| 421 |
+
ATOM 420 C GLY A 53 0.916 4.130 -13.632 1.00 0.00 C
|
| 422 |
+
ATOM 421 O GLY A 53 -0.271 3.941 -13.354 1.00 0.00 O
|
| 423 |
+
ATOM 422 N GLN A 54 1.817 3.420 -13.148 1.00 0.00 N
|
| 424 |
+
ATOM 423 CA GLN A 54 1.608 2.446 -12.083 1.00 0.00 C
|
| 425 |
+
ATOM 424 C GLN A 54 2.740 2.497 -11.060 1.00 0.00 C
|
| 426 |
+
ATOM 425 CB GLN A 54 1.486 1.035 -12.660 1.00 0.00 C
|
| 427 |
+
ATOM 426 O GLN A 54 3.762 3.148 -11.290 1.00 0.00 O
|
| 428 |
+
ATOM 427 CG GLN A 54 2.644 0.639 -13.565 1.00 0.00 C
|
| 429 |
+
ATOM 428 CD GLN A 54 2.438 -0.711 -14.227 1.00 0.00 C
|
| 430 |
+
ATOM 429 NE2 GLN A 54 3.508 -1.271 -14.779 1.00 0.00 N
|
| 431 |
+
ATOM 430 OE1 GLN A 54 1.324 -1.247 -14.239 1.00 0.00 O
|
| 432 |
+
ATOM 431 N VAL A 55 2.541 1.852 -9.955 1.00 0.00 N
|
| 433 |
+
ATOM 432 CA VAL A 55 3.523 1.858 -8.875 1.00 0.00 C
|
| 434 |
+
ATOM 433 C VAL A 55 4.129 0.465 -8.720 1.00 0.00 C
|
| 435 |
+
ATOM 434 CB VAL A 55 2.895 2.317 -7.541 1.00 0.00 C
|
| 436 |
+
ATOM 435 O VAL A 55 3.410 -0.512 -8.498 1.00 0.00 O
|
| 437 |
+
ATOM 436 CG1 VAL A 55 3.933 2.296 -6.420 1.00 0.00 C
|
| 438 |
+
ATOM 437 CG2 VAL A 55 2.291 3.712 -7.687 1.00 0.00 C
|
| 439 |
+
ATOM 438 N ASN A 56 5.481 0.337 -8.886 1.00 0.00 N
|
| 440 |
+
ATOM 439 CA ASN A 56 6.128 -0.948 -8.640 1.00 0.00 C
|
| 441 |
+
ATOM 440 C ASN A 56 6.638 -1.053 -7.205 1.00 0.00 C
|
| 442 |
+
ATOM 441 CB ASN A 56 7.275 -1.170 -9.628 1.00 0.00 C
|
| 443 |
+
ATOM 442 O ASN A 56 6.483 -0.119 -6.417 1.00 0.00 O
|
| 444 |
+
ATOM 443 CG ASN A 56 8.366 -0.127 -9.502 1.00 0.00 C
|
| 445 |
+
ATOM 444 ND2 ASN A 56 8.905 0.309 -10.635 1.00 0.00 N
|
| 446 |
+
ATOM 445 OD1 ASN A 56 8.722 0.285 -8.395 1.00 0.00 O
|
| 447 |
+
ATOM 446 N TYR A 57 7.134 -2.167 -6.811 1.00 0.00 N
|
| 448 |
+
ATOM 447 CA TYR A 57 7.530 -2.426 -5.431 1.00 0.00 C
|
| 449 |
+
ATOM 448 C TYR A 57 8.566 -1.411 -4.962 1.00 0.00 C
|
| 450 |
+
ATOM 449 CB TYR A 57 8.088 -3.845 -5.289 1.00 0.00 C
|
| 451 |
+
ATOM 450 O TYR A 57 8.470 -0.886 -3.850 1.00 0.00 O
|
| 452 |
+
ATOM 451 CG TYR A 57 8.567 -4.172 -3.896 1.00 0.00 C
|
| 453 |
+
ATOM 452 CD1 TYR A 57 7.666 -4.317 -2.844 1.00 0.00 C
|
| 454 |
+
ATOM 453 CD2 TYR A 57 9.921 -4.337 -3.629 1.00 0.00 C
|
| 455 |
+
ATOM 454 CE1 TYR A 57 8.103 -4.617 -1.558 1.00 0.00 C
|
| 456 |
+
ATOM 455 CE2 TYR A 57 10.371 -4.637 -2.347 1.00 0.00 C
|
| 457 |
+
ATOM 456 OH TYR A 57 9.894 -5.072 -0.048 1.00 0.00 O
|
| 458 |
+
ATOM 457 CZ TYR A 57 9.455 -4.775 -1.320 1.00 0.00 C
|
| 459 |
+
ATOM 458 N GLU A 58 9.599 -1.081 -5.794 1.00 0.00 N
|
| 460 |
+
ATOM 459 CA GLU A 58 10.650 -0.135 -5.430 1.00 0.00 C
|
| 461 |
+
ATOM 460 C GLU A 58 10.074 1.250 -5.150 1.00 0.00 C
|
| 462 |
+
ATOM 461 CB GLU A 58 11.706 -0.052 -6.535 1.00 0.00 C
|
| 463 |
+
ATOM 462 O GLU A 58 10.467 1.909 -4.185 1.00 0.00 O
|
| 464 |
+
ATOM 463 CG GLU A 58 12.587 -1.289 -6.637 1.00 0.00 C
|
| 465 |
+
ATOM 464 CD GLU A 58 11.908 -2.453 -7.341 1.00 0.00 C
|
| 466 |
+
ATOM 465 OE1 GLU A 58 10.856 -2.242 -7.986 1.00 0.00 O
|
| 467 |
+
ATOM 466 OE2 GLU A 58 12.432 -3.585 -7.247 1.00 0.00 O
|
| 468 |
+
ATOM 467 N GLU A 59 9.126 1.674 -6.004 1.00 0.00 N
|
| 469 |
+
ATOM 468 CA GLU A 59 8.473 2.965 -5.806 1.00 0.00 C
|
| 470 |
+
ATOM 469 C GLU A 59 7.625 2.966 -4.538 1.00 0.00 C
|
| 471 |
+
ATOM 470 CB GLU A 59 7.607 3.320 -7.019 1.00 0.00 C
|
| 472 |
+
ATOM 471 O GLU A 59 7.562 3.972 -3.828 1.00 0.00 O
|
| 473 |
+
ATOM 472 CG GLU A 59 8.406 3.592 -8.285 1.00 0.00 C
|
| 474 |
+
ATOM 473 CD GLU A 59 7.544 3.642 -9.538 1.00 0.00 C
|
| 475 |
+
ATOM 474 OE1 GLU A 59 6.470 3.000 -9.561 1.00 0.00 O
|
| 476 |
+
ATOM 475 OE2 GLU A 59 7.948 4.327 -10.503 1.00 0.00 O
|
| 477 |
+
ATOM 476 N PHE A 60 6.999 1.839 -4.342 1.00 0.00 N
|
| 478 |
+
ATOM 477 CA PHE A 60 6.183 1.689 -3.142 1.00 0.00 C
|
| 479 |
+
ATOM 478 C PHE A 60 7.041 1.794 -1.887 1.00 0.00 C
|
| 480 |
+
ATOM 479 CB PHE A 60 5.442 0.349 -3.160 1.00 0.00 C
|
| 481 |
+
ATOM 480 O PHE A 60 6.667 2.473 -0.928 1.00 0.00 O
|
| 482 |
+
ATOM 481 CG PHE A 60 4.489 0.167 -2.009 1.00 0.00 C
|
| 483 |
+
ATOM 482 CD1 PHE A 60 3.263 0.818 -1.994 1.00 0.00 C
|
| 484 |
+
ATOM 483 CD2 PHE A 60 4.823 -0.656 -0.940 1.00 0.00 C
|
| 485 |
+
ATOM 484 CE1 PHE A 60 2.379 0.652 -0.929 1.00 0.00 C
|
| 486 |
+
ATOM 485 CE2 PHE A 60 3.945 -0.826 0.127 1.00 0.00 C
|
| 487 |
+
ATOM 486 CZ PHE A 60 2.725 -0.171 0.131 1.00 0.00 C
|
| 488 |
+
ATOM 487 N VAL A 61 8.240 1.140 -1.883 1.00 0.00 N
|
| 489 |
+
ATOM 488 CA VAL A 61 9.168 1.186 -0.758 1.00 0.00 C
|
| 490 |
+
ATOM 489 C VAL A 61 9.636 2.622 -0.531 1.00 0.00 C
|
| 491 |
+
ATOM 490 CB VAL A 61 10.383 0.259 -0.988 1.00 0.00 C
|
| 492 |
+
ATOM 491 O VAL A 61 9.694 3.089 0.609 1.00 0.00 O
|
| 493 |
+
ATOM 492 CG1 VAL A 61 11.427 0.455 0.111 1.00 0.00 C
|
| 494 |
+
ATOM 493 CG2 VAL A 61 9.937 -1.200 -1.051 1.00 0.00 C
|
| 495 |
+
ATOM 494 N GLN A 62 9.937 3.303 -1.604 1.00 0.00 N
|
| 496 |
+
ATOM 495 CA GLN A 62 10.390 4.686 -1.486 1.00 0.00 C
|
| 497 |
+
ATOM 496 C GLN A 62 9.311 5.566 -0.863 1.00 0.00 C
|
| 498 |
+
ATOM 497 CB GLN A 62 10.793 5.238 -2.854 1.00 0.00 C
|
| 499 |
+
ATOM 498 O GLN A 62 9.603 6.403 -0.006 1.00 0.00 O
|
| 500 |
+
ATOM 499 CG GLN A 62 12.114 4.688 -3.375 1.00 0.00 C
|
| 501 |
+
ATOM 500 CD GLN A 62 12.547 5.335 -4.677 1.00 0.00 C
|
| 502 |
+
ATOM 501 NE2 GLN A 62 13.605 4.805 -5.280 1.00 0.00 N
|
| 503 |
+
ATOM 502 OE1 GLN A 62 11.935 6.305 -5.138 1.00 0.00 O
|
| 504 |
+
ATOM 503 N MET A 63 8.140 5.302 -1.262 1.00 0.00 N
|
| 505 |
+
ATOM 504 CA MET A 63 7.021 6.090 -0.754 1.00 0.00 C
|
| 506 |
+
ATOM 505 C MET A 63 6.779 5.803 0.725 1.00 0.00 C
|
| 507 |
+
ATOM 506 CB MET A 63 5.752 5.802 -1.557 1.00 0.00 C
|
| 508 |
+
ATOM 507 O MET A 63 6.522 6.722 1.505 1.00 0.00 O
|
| 509 |
+
ATOM 508 CG MET A 63 4.544 6.608 -1.106 1.00 0.00 C
|
| 510 |
+
ATOM 509 SD MET A 63 3.017 6.155 -2.016 1.00 0.00 S
|
| 511 |
+
ATOM 510 CE MET A 63 2.805 4.443 -1.455 1.00 0.00 C
|
| 512 |
+
ATOM 511 N MET A 64 6.878 4.630 1.093 1.00 0.00 N
|
| 513 |
+
ATOM 512 CA MET A 64 6.551 4.221 2.456 1.00 0.00 C
|
| 514 |
+
ATOM 513 C MET A 64 7.668 4.602 3.421 1.00 0.00 C
|
| 515 |
+
ATOM 514 CB MET A 64 6.297 2.713 2.519 1.00 0.00 C
|
| 516 |
+
ATOM 515 O MET A 64 7.424 4.808 4.612 1.00 0.00 O
|
| 517 |
+
ATOM 516 CG MET A 64 5.020 2.277 1.821 1.00 0.00 C
|
| 518 |
+
ATOM 517 SD MET A 64 3.512 2.922 2.644 1.00 0.00 S
|
| 519 |
+
ATOM 518 CE MET A 64 3.493 1.888 4.134 1.00 0.00 C
|
| 520 |
+
ATOM 519 N THR A 65 8.895 4.653 2.925 1.00 0.00 N
|
| 521 |
+
ATOM 520 CA THR A 65 10.048 4.915 3.781 1.00 0.00 C
|
| 522 |
+
ATOM 521 C THR A 65 10.458 6.384 3.702 1.00 0.00 C
|
| 523 |
+
ATOM 522 CB THR A 65 11.243 4.025 3.396 1.00 0.00 C
|
| 524 |
+
ATOM 523 O THR A 65 11.412 6.803 4.359 1.00 0.00 O
|
| 525 |
+
ATOM 524 CG2 THR A 65 10.869 2.547 3.453 1.00 0.00 C
|
| 526 |
+
ATOM 525 OG1 THR A 65 11.664 4.348 2.065 1.00 0.00 O
|
| 527 |
+
ATOM 526 N ALA A 66 9.834 7.098 2.825 1.00 0.00 N
|
| 528 |
+
ATOM 527 CA ALA A 66 10.162 8.518 2.719 1.00 0.00 C
|
| 529 |
+
ATOM 528 C ALA A 66 9.904 9.240 4.038 1.00 0.00 C
|
| 530 |
+
ATOM 529 CB ALA A 66 9.358 9.167 1.595 1.00 0.00 C
|
| 531 |
+
ATOM 530 O ALA A 66 8.925 8.951 4.731 1.00 0.00 O
|
| 532 |
+
ATOM 531 N LYS A 67 10.875 9.894 4.731 1.00 0.00 N
|
| 533 |
+
ATOM 532 CA LYS A 67 10.760 10.724 5.927 1.00 0.00 C
|
| 534 |
+
ATOM 533 C LYS A 67 9.958 11.990 5.642 1.00 0.00 C
|
| 535 |
+
ATOM 534 CB LYS A 67 12.145 11.091 6.462 1.00 0.00 C
|
| 536 |
+
ATOM 535 O LYS A 67 10.046 12.554 4.549 1.00 0.00 O
|
| 537 |
+
ATOM 536 CG LYS A 67 12.900 9.922 7.077 1.00 0.00 C
|
| 538 |
+
ATOM 537 CD LYS A 67 14.190 10.380 7.747 1.00 0.00 C
|
| 539 |
+
ATOM 538 CE LYS A 67 14.966 9.205 8.328 1.00 0.00 C
|
| 540 |
+
ATOM 539 NZ LYS A 67 16.214 9.654 9.017 1.00 0.00 N
|
| 541 |
+
ATOM 540 OXT LYS A 67 9.524 11.884 6.766 1.00 0.00 O
|
| 542 |
+
TER 541 LYS A 67
|
| 543 |
+
END
|
2llq/2llq_protein_processed_fix.pdb
ADDED
|
@@ -0,0 +1,1044 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N GLU A 1 9.033 -3.438 8.163 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLU A 1 8.801 -3.222 6.712 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLU A 1 8.081 -4.417 6.088 1.00 0.00 C
|
| 5 |
+
ATOM 4 O GLU A 1 7.795 -4.427 4.890 1.00 0.00 O
|
| 6 |
+
ATOM 5 CB GLU A 1 10.133 -2.997 5.990 1.00 0.00 C
|
| 7 |
+
ATOM 6 CG GLU A 1 11.165 -2.246 6.818 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD GLU A 1 10.689 -0.875 7.249 1.00 0.00 C
|
| 9 |
+
ATOM 8 OE1 GLU A 1 9.873 -0.797 8.193 1.00 0.00 O
|
| 10 |
+
ATOM 9 OE2 GLU A 1 11.134 0.126 6.651 1.00 0.00 O
|
| 11 |
+
ATOM 10 HA GLU A 1 8.242 -2.435 6.614 1.00 0.00 H
|
| 12 |
+
ATOM 11 HB2 GLU A 1 10.501 -3.857 5.734 1.00 0.00 H
|
| 13 |
+
ATOM 12 HB3 GLU A 1 9.968 -2.504 5.171 1.00 0.00 H
|
| 14 |
+
ATOM 13 HG2 GLU A 1 11.385 -2.769 7.605 1.00 0.00 H
|
| 15 |
+
ATOM 14 HG3 GLU A 1 11.981 -2.153 6.302 1.00 0.00 H
|
| 16 |
+
ATOM 15 N GLU A 2 7.773 -5.415 6.905 1.00 0.00 N
|
| 17 |
+
ATOM 16 CA GLU A 2 7.098 -6.620 6.429 1.00 0.00 C
|
| 18 |
+
ATOM 17 C GLU A 2 5.709 -6.297 5.893 1.00 0.00 C
|
| 19 |
+
ATOM 18 O GLU A 2 5.324 -6.766 4.825 1.00 0.00 O
|
| 20 |
+
ATOM 19 CB GLU A 2 6.978 -7.658 7.549 1.00 0.00 C
|
| 21 |
+
ATOM 20 CG GLU A 2 8.062 -7.562 8.607 1.00 0.00 C
|
| 22 |
+
ATOM 21 CD GLU A 2 7.689 -6.626 9.739 1.00 0.00 C
|
| 23 |
+
ATOM 22 OE1 GLU A 2 7.712 -5.392 9.529 1.00 0.00 O
|
| 24 |
+
ATOM 23 OE2 GLU A 2 7.373 -7.118 10.838 1.00 0.00 O
|
| 25 |
+
ATOM 24 H GLU A 2 7.947 -5.416 7.747 1.00 0.00 H
|
| 26 |
+
ATOM 25 HA GLU A 2 7.636 -6.986 5.710 1.00 0.00 H
|
| 27 |
+
ATOM 26 HB2 GLU A 2 6.113 -7.558 7.977 1.00 0.00 H
|
| 28 |
+
ATOM 27 HB3 GLU A 2 7.000 -8.545 7.157 1.00 0.00 H
|
| 29 |
+
ATOM 28 HG2 GLU A 2 8.237 -8.446 8.967 1.00 0.00 H
|
| 30 |
+
ATOM 29 HG3 GLU A 2 8.885 -7.255 8.195 1.00 0.00 H
|
| 31 |
+
ATOM 30 N GLU A 3 4.964 -5.489 6.640 1.00 0.00 N
|
| 32 |
+
ATOM 31 CA GLU A 3 3.614 -5.106 6.241 1.00 0.00 C
|
| 33 |
+
ATOM 32 C GLU A 3 3.613 -4.379 4.901 1.00 0.00 C
|
| 34 |
+
ATOM 33 O GLU A 3 2.685 -4.527 4.116 1.00 0.00 O
|
| 35 |
+
ATOM 34 CB GLU A 3 2.973 -4.230 7.317 1.00 0.00 C
|
| 36 |
+
ATOM 35 CG GLU A 3 2.009 -4.988 8.214 1.00 0.00 C
|
| 37 |
+
ATOM 36 CD GLU A 3 2.606 -6.271 8.752 1.00 0.00 C
|
| 38 |
+
ATOM 37 OE1 GLU A 3 3.615 -6.205 9.487 1.00 0.00 O
|
| 39 |
+
ATOM 38 OE2 GLU A 3 2.071 -7.353 8.437 1.00 0.00 O
|
| 40 |
+
ATOM 39 H GLU A 3 5.224 -5.150 7.386 1.00 0.00 H
|
| 41 |
+
ATOM 40 HA GLU A 3 3.093 -5.918 6.139 1.00 0.00 H
|
| 42 |
+
ATOM 41 HB2 GLU A 3 3.671 -3.836 7.863 1.00 0.00 H
|
| 43 |
+
ATOM 42 HB3 GLU A 3 2.500 -3.498 6.890 1.00 0.00 H
|
| 44 |
+
ATOM 43 HG2 GLU A 3 1.748 -4.420 8.956 1.00 0.00 H
|
| 45 |
+
ATOM 44 HG3 GLU A 3 1.202 -5.194 7.716 1.00 0.00 H
|
| 46 |
+
ATOM 45 N ILE A 4 4.661 -3.614 4.637 1.00 0.00 N
|
| 47 |
+
ATOM 46 CA ILE A 4 4.772 -2.879 3.385 1.00 0.00 C
|
| 48 |
+
ATOM 47 C ILE A 4 4.962 -3.846 2.217 1.00 0.00 C
|
| 49 |
+
ATOM 48 O ILE A 4 4.333 -3.706 1.170 1.00 0.00 O
|
| 50 |
+
ATOM 49 CB ILE A 4 5.937 -1.866 3.420 1.00 0.00 C
|
| 51 |
+
ATOM 50 CG1 ILE A 4 5.849 -1.001 4.688 1.00 0.00 C
|
| 52 |
+
ATOM 51 CG2 ILE A 4 5.928 -1.000 2.164 1.00 0.00 C
|
| 53 |
+
ATOM 52 CD1 ILE A 4 6.706 0.249 4.649 1.00 0.00 C
|
| 54 |
+
ATOM 53 H ILE A 4 5.324 -3.506 5.173 1.00 0.00 H
|
| 55 |
+
ATOM 54 HA ILE A 4 3.947 -2.384 3.263 1.00 0.00 H
|
| 56 |
+
ATOM 55 HB ILE A 4 6.776 -2.353 3.442 1.00 0.00 H
|
| 57 |
+
ATOM 56 HG12 ILE A 4 4.924 -0.743 4.828 1.00 0.00 H
|
| 58 |
+
ATOM 57 HG13 ILE A 4 6.112 -1.537 5.452 1.00 0.00 H
|
| 59 |
+
ATOM 58 HG21 ILE A 4 6.664 -0.370 2.200 1.00 0.00 H
|
| 60 |
+
ATOM 59 HG22 ILE A 4 6.024 -1.564 1.381 1.00 0.00 H
|
| 61 |
+
ATOM 60 HG23 ILE A 4 5.090 -0.515 2.111 1.00 0.00 H
|
| 62 |
+
ATOM 61 HD11 ILE A 4 6.599 0.741 5.478 1.00 0.00 H
|
| 63 |
+
ATOM 62 HD12 ILE A 4 7.637 -0.000 4.539 1.00 0.00 H
|
| 64 |
+
ATOM 63 HD13 ILE A 4 6.431 0.807 3.905 1.00 0.00 H
|
| 65 |
+
ATOM 64 N ARG A 5 5.812 -4.841 2.428 1.00 0.00 N
|
| 66 |
+
ATOM 65 CA ARG A 5 6.091 -5.846 1.412 1.00 0.00 C
|
| 67 |
+
ATOM 66 C ARG A 5 4.839 -6.670 1.117 1.00 0.00 C
|
| 68 |
+
ATOM 67 O ARG A 5 4.469 -6.868 -0.040 1.00 0.00 O
|
| 69 |
+
ATOM 68 CB ARG A 5 7.219 -6.763 1.890 1.00 0.00 C
|
| 70 |
+
ATOM 69 CG ARG A 5 7.693 -7.756 0.844 1.00 0.00 C
|
| 71 |
+
ATOM 70 CD ARG A 5 7.956 -9.119 1.459 1.00 0.00 C
|
| 72 |
+
ATOM 71 NE ARG A 5 9.030 -9.833 0.777 1.00 0.00 N
|
| 73 |
+
ATOM 72 CZ ARG A 5 9.075 -11.158 0.647 1.00 0.00 C
|
| 74 |
+
ATOM 73 NH1 ARG A 5 8.097 -11.911 1.135 1.00 0.00 N
|
| 75 |
+
ATOM 74 NH2 ARG A 5 10.097 -11.729 0.024 1.00 0.00 N
|
| 76 |
+
ATOM 75 H ARG A 5 6.243 -4.953 3.163 1.00 0.00 H
|
| 77 |
+
ATOM 76 HA ARG A 5 6.365 -5.398 0.596 1.00 0.00 H
|
| 78 |
+
ATOM 77 HB2 ARG A 5 7.971 -6.217 2.169 1.00 0.00 H
|
| 79 |
+
ATOM 78 HB3 ARG A 5 6.917 -7.251 2.672 1.00 0.00 H
|
| 80 |
+
ATOM 79 HG2 ARG A 5 7.025 -7.837 0.145 1.00 0.00 H
|
| 81 |
+
ATOM 80 HG3 ARG A 5 8.503 -7.426 0.425 1.00 0.00 H
|
| 82 |
+
ATOM 81 HD2 ARG A 5 8.185 -9.011 2.395 1.00 0.00 H
|
| 83 |
+
ATOM 82 HD3 ARG A 5 7.145 -9.649 1.425 1.00 0.00 H
|
| 84 |
+
ATOM 83 HE ARG A 5 9.672 -9.371 0.439 1.00 0.00 H
|
| 85 |
+
ATOM 84 HH11 ARG A 5 7.431 -11.544 1.537 1.00 0.00 H
|
| 86 |
+
ATOM 85 HH12 ARG A 5 8.129 -12.766 1.049 1.00 0.00 H
|
| 87 |
+
ATOM 86 HH21 ARG A 5 10.731 -11.244 -0.296 1.00 0.00 H
|
| 88 |
+
ATOM 87 HH22 ARG A 5 10.126 -12.584 -0.060 1.00 0.00 H
|
| 89 |
+
ATOM 88 N GLU A 6 4.181 -7.126 2.177 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA GLU A 6 2.975 -7.931 2.039 1.00 0.00 C
|
| 91 |
+
ATOM 90 C GLU A 6 1.823 -7.095 1.489 1.00 0.00 C
|
| 92 |
+
ATOM 91 O GLU A 6 0.946 -7.616 0.799 1.00 0.00 O
|
| 93 |
+
ATOM 92 CB GLU A 6 2.580 -8.547 3.383 1.00 0.00 C
|
| 94 |
+
ATOM 93 CG GLU A 6 3.598 -9.535 3.935 1.00 0.00 C
|
| 95 |
+
ATOM 94 CD GLU A 6 3.884 -10.685 2.986 1.00 0.00 C
|
| 96 |
+
ATOM 95 OE1 GLU A 6 2.932 -11.409 2.613 1.00 0.00 O
|
| 97 |
+
ATOM 96 OE2 GLU A 6 5.064 -10.881 2.621 1.00 0.00 O
|
| 98 |
+
ATOM 97 H GLU A 6 4.419 -6.979 2.990 1.00 0.00 H
|
| 99 |
+
ATOM 98 HA GLU A 6 3.165 -8.646 1.412 1.00 0.00 H
|
| 100 |
+
ATOM 99 HB2 GLU A 6 2.451 -7.835 4.029 1.00 0.00 H
|
| 101 |
+
ATOM 100 HB3 GLU A 6 1.727 -8.998 3.283 1.00 0.00 H
|
| 102 |
+
ATOM 101 HG2 GLU A 6 4.426 -9.066 4.126 1.00 0.00 H
|
| 103 |
+
ATOM 102 HG3 GLU A 6 3.273 -9.890 4.777 1.00 0.00 H
|
| 104 |
+
ATOM 103 N ALA A 7 1.832 -5.796 1.794 1.00 0.00 N
|
| 105 |
+
ATOM 104 CA ALA A 7 0.789 -4.890 1.320 1.00 0.00 C
|
| 106 |
+
ATOM 105 C ALA A 7 0.725 -4.893 -0.198 1.00 0.00 C
|
| 107 |
+
ATOM 106 O ALA A 7 -0.356 -4.890 -0.777 1.00 0.00 O
|
| 108 |
+
ATOM 107 CB ALA A 7 1.022 -3.472 1.827 1.00 0.00 C
|
| 109 |
+
ATOM 108 H ALA A 7 2.437 -5.420 2.276 1.00 0.00 H
|
| 110 |
+
ATOM 109 HA ALA A 7 -0.058 -5.207 1.671 1.00 0.00 H
|
| 111 |
+
ATOM 110 HB1 ALA A 7 0.318 -2.891 1.499 1.00 0.00 H
|
| 112 |
+
ATOM 111 HB2 ALA A 7 1.017 -3.470 2.797 1.00 0.00 H
|
| 113 |
+
ATOM 112 HB3 ALA A 7 1.880 -3.151 1.508 1.00 0.00 H
|
| 114 |
+
ATOM 113 N PHE A 8 1.889 -4.920 -0.836 1.00 0.00 N
|
| 115 |
+
ATOM 114 CA PHE A 8 1.960 -4.934 -2.290 1.00 0.00 C
|
| 116 |
+
ATOM 115 C PHE A 8 1.194 -6.135 -2.848 1.00 0.00 C
|
| 117 |
+
ATOM 116 O PHE A 8 0.494 -6.029 -3.854 1.00 0.00 O
|
| 118 |
+
ATOM 117 CB PHE A 8 3.418 -4.981 -2.749 1.00 0.00 C
|
| 119 |
+
ATOM 118 CG PHE A 8 3.647 -4.343 -4.085 1.00 0.00 C
|
| 120 |
+
ATOM 119 CD1 PHE A 8 3.403 -5.044 -5.252 1.00 0.00 C
|
| 121 |
+
ATOM 120 CD2 PHE A 8 4.109 -3.041 -4.172 1.00 0.00 C
|
| 122 |
+
ATOM 121 CE1 PHE A 8 3.617 -4.457 -6.482 1.00 0.00 C
|
| 123 |
+
ATOM 122 CE2 PHE A 8 4.324 -2.449 -5.399 1.00 0.00 C
|
| 124 |
+
ATOM 123 CZ PHE A 8 4.077 -3.159 -6.556 1.00 0.00 C
|
| 125 |
+
ATOM 124 H PHE A 8 2.653 -4.931 -0.442 1.00 0.00 H
|
| 126 |
+
ATOM 125 HA PHE A 8 1.553 -4.121 -2.627 1.00 0.00 H
|
| 127 |
+
ATOM 126 HB2 PHE A 8 3.972 -4.537 -2.088 1.00 0.00 H
|
| 128 |
+
ATOM 127 HB3 PHE A 8 3.708 -5.906 -2.787 1.00 0.00 H
|
| 129 |
+
ATOM 128 HD1 PHE A 8 3.092 -5.919 -5.207 1.00 0.00 H
|
| 130 |
+
ATOM 129 HD2 PHE A 8 4.276 -2.560 -3.394 1.00 0.00 H
|
| 131 |
+
ATOM 130 HE1 PHE A 8 3.451 -4.937 -7.261 1.00 0.00 H
|
| 132 |
+
ATOM 131 HE2 PHE A 8 4.635 -1.574 -5.446 1.00 0.00 H
|
| 133 |
+
ATOM 132 HZ PHE A 8 4.221 -2.763 -7.385 1.00 0.00 H
|
| 134 |
+
ATOM 133 N ARG A 9 1.308 -7.265 -2.162 1.00 0.00 N
|
| 135 |
+
ATOM 134 CA ARG A 9 0.628 -8.488 -2.569 1.00 0.00 C
|
| 136 |
+
ATOM 135 C ARG A 9 -0.878 -8.365 -2.341 1.00 0.00 C
|
| 137 |
+
ATOM 136 O ARG A 9 -1.679 -8.883 -3.119 1.00 0.00 O
|
| 138 |
+
ATOM 137 CB ARG A 9 1.193 -9.684 -1.796 1.00 0.00 C
|
| 139 |
+
ATOM 138 CG ARG A 9 0.493 -11.007 -2.083 1.00 0.00 C
|
| 140 |
+
ATOM 139 CD ARG A 9 0.694 -11.458 -3.524 1.00 0.00 C
|
| 141 |
+
ATOM 140 NE ARG A 9 -0.428 -11.070 -4.381 1.00 0.00 N
|
| 142 |
+
ATOM 141 CZ ARG A 9 -0.905 -11.824 -5.372 1.00 0.00 C
|
| 143 |
+
ATOM 142 NH1 ARG A 9 -0.346 -12.995 -5.648 1.00 0.00 N
|
| 144 |
+
ATOM 143 NH2 ARG A 9 -1.941 -11.403 -6.087 1.00 0.00 N
|
| 145 |
+
ATOM 144 H ARG A 9 1.781 -7.345 -1.448 1.00 0.00 H
|
| 146 |
+
ATOM 145 HA ARG A 9 0.780 -8.629 -3.516 1.00 0.00 H
|
| 147 |
+
ATOM 146 HB2 ARG A 9 2.135 -9.776 -2.008 1.00 0.00 H
|
| 148 |
+
ATOM 147 HB3 ARG A 9 1.133 -9.498 -0.846 1.00 0.00 H
|
| 149 |
+
ATOM 148 HG2 ARG A 9 0.832 -11.688 -1.481 1.00 0.00 H
|
| 150 |
+
ATOM 149 HG3 ARG A 9 -0.456 -10.916 -1.903 1.00 0.00 H
|
| 151 |
+
ATOM 150 HD2 ARG A 9 1.514 -11.073 -3.871 1.00 0.00 H
|
| 152 |
+
ATOM 151 HD3 ARG A 9 0.801 -12.422 -3.549 1.00 0.00 H
|
| 153 |
+
ATOM 152 HE ARG A 9 -0.802 -10.309 -4.236 1.00 0.00 H
|
| 154 |
+
ATOM 153 HH11 ARG A 9 0.326 -13.270 -5.187 1.00 0.00 H
|
| 155 |
+
ATOM 154 HH12 ARG A 9 -0.656 -13.479 -6.288 1.00 0.00 H
|
| 156 |
+
ATOM 155 HH21 ARG A 9 -2.305 -10.644 -5.911 1.00 0.00 H
|
| 157 |
+
ATOM 156 HH22 ARG A 9 -2.248 -11.889 -6.726 1.00 0.00 H
|
| 158 |
+
ATOM 157 N VAL A 10 -1.252 -7.674 -1.271 1.00 0.00 N
|
| 159 |
+
ATOM 158 CA VAL A 10 -2.658 -7.472 -0.938 1.00 0.00 C
|
| 160 |
+
ATOM 159 C VAL A 10 -3.306 -6.481 -1.903 1.00 0.00 C
|
| 161 |
+
ATOM 160 O VAL A 10 -4.479 -6.611 -2.254 1.00 0.00 O
|
| 162 |
+
ATOM 161 CB VAL A 10 -2.826 -6.968 0.517 1.00 0.00 C
|
| 163 |
+
ATOM 162 CG1 VAL A 10 -4.292 -6.724 0.851 1.00 0.00 C
|
| 164 |
+
ATOM 163 CG2 VAL A 10 -2.220 -7.961 1.496 1.00 0.00 C
|
| 165 |
+
ATOM 164 H VAL A 10 -0.702 -7.310 -0.719 1.00 0.00 H
|
| 166 |
+
ATOM 165 HA VAL A 10 -3.101 -8.331 -1.020 1.00 0.00 H
|
| 167 |
+
ATOM 166 HB VAL A 10 -2.356 -6.123 0.596 1.00 0.00 H
|
| 168 |
+
ATOM 167 HG11 VAL A 10 -4.368 -6.410 1.766 1.00 0.00 H
|
| 169 |
+
ATOM 168 HG12 VAL A 10 -4.654 -6.055 0.249 1.00 0.00 H
|
| 170 |
+
ATOM 169 HG13 VAL A 10 -4.789 -7.551 0.752 1.00 0.00 H
|
| 171 |
+
ATOM 170 HG21 VAL A 10 -2.333 -7.632 2.402 1.00 0.00 H
|
| 172 |
+
ATOM 171 HG22 VAL A 10 -2.666 -8.818 1.406 1.00 0.00 H
|
| 173 |
+
ATOM 172 HG23 VAL A 10 -1.275 -8.067 1.306 1.00 0.00 H
|
| 174 |
+
ATOM 173 N PHE A 11 -2.537 -5.489 -2.328 1.00 0.00 N
|
| 175 |
+
ATOM 174 CA PHE A 11 -3.033 -4.483 -3.256 1.00 0.00 C
|
| 176 |
+
ATOM 175 C PHE A 11 -3.163 -5.079 -4.655 1.00 0.00 C
|
| 177 |
+
ATOM 176 O PHE A 11 -4.116 -4.793 -5.382 1.00 0.00 O
|
| 178 |
+
ATOM 177 CB PHE A 11 -2.094 -3.268 -3.298 1.00 0.00 C
|
| 179 |
+
ATOM 178 CG PHE A 11 -2.043 -2.440 -2.036 1.00 0.00 C
|
| 180 |
+
ATOM 179 CD1 PHE A 11 -2.543 -2.917 -0.834 1.00 0.00 C
|
| 181 |
+
ATOM 180 CD2 PHE A 11 -1.472 -1.177 -2.057 1.00 0.00 C
|
| 182 |
+
ATOM 181 CE1 PHE A 11 -2.469 -2.158 0.316 1.00 0.00 C
|
| 183 |
+
ATOM 182 CE2 PHE A 11 -1.399 -0.413 -0.911 1.00 0.00 C
|
| 184 |
+
ATOM 183 CZ PHE A 11 -1.897 -0.904 0.277 1.00 0.00 C
|
| 185 |
+
ATOM 184 H PHE A 11 -1.718 -5.379 -2.089 1.00 0.00 H
|
| 186 |
+
ATOM 185 HA PHE A 11 -3.905 -4.191 -2.948 1.00 0.00 H
|
| 187 |
+
ATOM 186 HB2 PHE A 11 -1.197 -3.579 -3.498 1.00 0.00 H
|
| 188 |
+
ATOM 187 HB3 PHE A 11 -2.366 -2.694 -4.032 1.00 0.00 H
|
| 189 |
+
ATOM 188 HD1 PHE A 11 -2.934 -3.760 -0.802 1.00 0.00 H
|
| 190 |
+
ATOM 189 HD2 PHE A 11 -1.133 -0.840 -2.855 1.00 0.00 H
|
| 191 |
+
ATOM 190 HE1 PHE A 11 -2.805 -2.492 1.117 1.00 0.00 H
|
| 192 |
+
ATOM 191 HE2 PHE A 11 -1.014 0.433 -0.940 1.00 0.00 H
|
| 193 |
+
ATOM 192 HZ PHE A 11 -1.847 -0.390 1.051 1.00 0.00 H
|
| 194 |
+
ATOM 193 N ASP A 12 -2.194 -5.914 -5.017 1.00 0.00 N
|
| 195 |
+
ATOM 194 CA ASP A 12 -2.173 -6.556 -6.323 1.00 0.00 C
|
| 196 |
+
ATOM 195 C ASP A 12 -3.100 -7.770 -6.345 1.00 0.00 C
|
| 197 |
+
ATOM 196 O ASP A 12 -2.765 -8.831 -5.813 1.00 0.00 O
|
| 198 |
+
ATOM 197 CB ASP A 12 -0.746 -6.979 -6.676 1.00 0.00 C
|
| 199 |
+
ATOM 198 CG ASP A 12 -0.602 -7.375 -8.126 1.00 0.00 C
|
| 200 |
+
ATOM 199 OD1 ASP A 12 -1.236 -6.729 -8.986 1.00 0.00 O
|
| 201 |
+
ATOM 200 OD2 ASP A 12 0.148 -8.317 -8.424 1.00 0.00 O
|
| 202 |
+
ATOM 201 H ASP A 12 -1.531 -6.123 -4.511 1.00 0.00 H
|
| 203 |
+
ATOM 202 HA ASP A 12 -2.488 -5.919 -6.983 1.00 0.00 H
|
| 204 |
+
ATOM 203 HB2 ASP A 12 -0.138 -6.249 -6.481 1.00 0.00 H
|
| 205 |
+
ATOM 204 HB3 ASP A 12 -0.484 -7.724 -6.113 1.00 0.00 H
|
| 206 |
+
ATOM 205 N LYS A 13 -4.261 -7.616 -6.970 1.00 0.00 N
|
| 207 |
+
ATOM 206 CA LYS A 13 -5.235 -8.698 -7.042 1.00 0.00 C
|
| 208 |
+
ATOM 207 C LYS A 13 -5.092 -9.494 -8.330 1.00 0.00 C
|
| 209 |
+
ATOM 208 O LYS A 13 -5.403 -10.683 -8.369 1.00 0.00 O
|
| 210 |
+
ATOM 209 CB LYS A 13 -6.660 -8.151 -6.934 1.00 0.00 C
|
| 211 |
+
ATOM 210 CG LYS A 13 -7.168 -8.044 -5.508 1.00 0.00 C
|
| 212 |
+
ATOM 211 CD LYS A 13 -7.089 -6.618 -4.987 1.00 0.00 C
|
| 213 |
+
ATOM 212 CE LYS A 13 -7.294 -6.585 -3.485 1.00 0.00 C
|
| 214 |
+
ATOM 213 NZ LYS A 13 -7.575 -5.214 -2.986 1.00 0.00 N
|
| 215 |
+
ATOM 214 H LYS A 13 -4.505 -6.890 -7.361 1.00 0.00 H
|
| 216 |
+
ATOM 215 HA LYS A 13 -5.061 -9.291 -6.294 1.00 0.00 H
|
| 217 |
+
ATOM 216 HB2 LYS A 13 -6.693 -7.274 -7.347 1.00 0.00 H
|
| 218 |
+
ATOM 217 HB3 LYS A 13 -7.257 -8.725 -7.439 1.00 0.00 H
|
| 219 |
+
ATOM 218 HG2 LYS A 13 -8.087 -8.353 -5.468 1.00 0.00 H
|
| 220 |
+
ATOM 219 HG3 LYS A 13 -6.647 -8.627 -4.934 1.00 0.00 H
|
| 221 |
+
ATOM 220 HD2 LYS A 13 -6.226 -6.235 -5.209 1.00 0.00 H
|
| 222 |
+
ATOM 221 HD3 LYS A 13 -7.762 -6.072 -5.422 1.00 0.00 H
|
| 223 |
+
ATOM 222 HE2 LYS A 13 -8.030 -7.171 -3.248 1.00 0.00 H
|
| 224 |
+
ATOM 223 HE3 LYS A 13 -6.502 -6.932 -3.045 1.00 0.00 H
|
| 225 |
+
ATOM 224 HZ1 LYS A 13 -6.891 -4.932 -2.492 1.00 0.00 H
|
| 226 |
+
ATOM 225 HZ2 LYS A 13 -7.689 -4.664 -3.676 1.00 0.00 H
|
| 227 |
+
ATOM 226 HZ3 LYS A 13 -8.314 -5.224 -2.490 1.00 0.00 H
|
| 228 |
+
ATOM 227 N ASP A 14 -4.619 -8.842 -9.382 1.00 0.00 N
|
| 229 |
+
ATOM 228 CA ASP A 14 -4.460 -9.512 -10.671 1.00 0.00 C
|
| 230 |
+
ATOM 229 C ASP A 14 -3.215 -10.400 -10.678 1.00 0.00 C
|
| 231 |
+
ATOM 230 O ASP A 14 -3.115 -11.342 -11.467 1.00 0.00 O
|
| 232 |
+
ATOM 231 CB ASP A 14 -4.417 -8.489 -11.812 1.00 0.00 C
|
| 233 |
+
ATOM 232 CG ASP A 14 -3.044 -7.900 -12.041 1.00 0.00 C
|
| 234 |
+
ATOM 233 OD1 ASP A 14 -2.672 -6.933 -11.327 1.00 0.00 O
|
| 235 |
+
ATOM 234 OD2 ASP A 14 -2.337 -8.383 -12.941 1.00 0.00 O
|
| 236 |
+
ATOM 235 H ASP A 14 -4.384 -8.015 -9.375 1.00 0.00 H
|
| 237 |
+
ATOM 236 HA ASP A 14 -5.230 -10.085 -10.811 1.00 0.00 H
|
| 238 |
+
ATOM 237 HB2 ASP A 14 -4.719 -8.914 -12.630 1.00 0.00 H
|
| 239 |
+
ATOM 238 HB3 ASP A 14 -5.041 -7.772 -11.618 1.00 0.00 H
|
| 240 |
+
ATOM 239 N GLY A 15 -2.279 -10.104 -9.785 1.00 0.00 N
|
| 241 |
+
ATOM 240 CA GLY A 15 -1.066 -10.895 -9.682 1.00 0.00 C
|
| 242 |
+
ATOM 241 C GLY A 15 -0.071 -10.619 -10.793 1.00 0.00 C
|
| 243 |
+
ATOM 242 O GLY A 15 0.325 -11.532 -11.521 1.00 0.00 O
|
| 244 |
+
ATOM 243 H GLY A 15 -2.329 -9.449 -9.230 1.00 0.00 H
|
| 245 |
+
ATOM 244 HA2 GLY A 15 -0.644 -10.717 -8.827 1.00 0.00 H
|
| 246 |
+
ATOM 245 HA3 GLY A 15 -1.300 -11.836 -9.693 1.00 0.00 H
|
| 247 |
+
ATOM 246 N ASN A 16 0.343 -9.369 -10.927 1.00 0.00 N
|
| 248 |
+
ATOM 247 CA ASN A 16 1.311 -8.994 -11.952 1.00 0.00 C
|
| 249 |
+
ATOM 248 C ASN A 16 2.493 -8.271 -11.326 1.00 0.00 C
|
| 250 |
+
ATOM 249 O ASN A 16 3.437 -7.884 -12.014 1.00 0.00 O
|
| 251 |
+
ATOM 250 CB ASN A 16 0.669 -8.124 -13.047 1.00 0.00 C
|
| 252 |
+
ATOM 251 CG ASN A 16 0.373 -6.695 -12.606 1.00 0.00 C
|
| 253 |
+
ATOM 252 OD1 ASN A 16 -0.003 -6.431 -11.460 1.00 0.00 O
|
| 254 |
+
ATOM 253 ND2 ASN A 16 0.529 -5.754 -13.528 1.00 0.00 N
|
| 255 |
+
ATOM 254 H ASN A 16 0.076 -8.718 -10.433 1.00 0.00 H
|
| 256 |
+
ATOM 255 HA ASN A 16 1.627 -9.810 -12.371 1.00 0.00 H
|
| 257 |
+
ATOM 256 HB2 ASN A 16 1.259 -8.100 -13.816 1.00 0.00 H
|
| 258 |
+
ATOM 257 HB3 ASN A 16 -0.157 -8.542 -13.336 1.00 0.00 H
|
| 259 |
+
ATOM 258 HD21 ASN A 16 0.367 -4.932 -13.335 1.00 0.00 H
|
| 260 |
+
ATOM 259 HD22 ASN A 16 0.792 -5.966 -14.319 1.00 0.00 H
|
| 261 |
+
ATOM 260 N GLY A 17 2.434 -8.091 -10.014 1.00 0.00 N
|
| 262 |
+
ATOM 261 CA GLY A 17 3.503 -7.419 -9.306 1.00 0.00 C
|
| 263 |
+
ATOM 262 C GLY A 17 3.486 -5.923 -9.530 1.00 0.00 C
|
| 264 |
+
ATOM 263 O GLY A 17 4.514 -5.255 -9.406 1.00 0.00 O
|
| 265 |
+
ATOM 264 H GLY A 17 1.782 -8.352 -9.518 1.00 0.00 H
|
| 266 |
+
ATOM 265 HA2 GLY A 17 3.426 -7.603 -8.357 1.00 0.00 H
|
| 267 |
+
ATOM 266 HA3 GLY A 17 4.356 -7.778 -9.596 1.00 0.00 H
|
| 268 |
+
ATOM 267 N TYR A 18 2.319 -5.396 -9.873 1.00 0.00 N
|
| 269 |
+
ATOM 268 CA TYR A 18 2.168 -3.970 -10.114 1.00 0.00 C
|
| 270 |
+
ATOM 269 C TYR A 18 0.824 -3.467 -9.604 1.00 0.00 C
|
| 271 |
+
ATOM 270 O TYR A 18 -0.209 -4.134 -9.753 1.00 0.00 O
|
| 272 |
+
ATOM 271 CB TYR A 18 2.308 -3.649 -11.605 1.00 0.00 C
|
| 273 |
+
ATOM 272 CG TYR A 18 3.741 -3.590 -12.086 1.00 0.00 C
|
| 274 |
+
ATOM 273 CD1 TYR A 18 4.504 -2.444 -11.908 1.00 0.00 C
|
| 275 |
+
ATOM 274 CD2 TYR A 18 4.330 -4.682 -12.710 1.00 0.00 C
|
| 276 |
+
ATOM 275 CE1 TYR A 18 5.815 -2.388 -12.337 1.00 0.00 C
|
| 277 |
+
ATOM 276 CE2 TYR A 18 5.641 -4.633 -13.142 1.00 0.00 C
|
| 278 |
+
ATOM 277 CZ TYR A 18 6.379 -3.484 -12.952 1.00 0.00 C
|
| 279 |
+
ATOM 278 OH TYR A 18 7.687 -3.430 -13.378 1.00 0.00 O
|
| 280 |
+
ATOM 279 H TYR A 18 1.597 -5.852 -9.972 1.00 0.00 H
|
| 281 |
+
ATOM 280 HA TYR A 18 2.875 -3.517 -9.628 1.00 0.00 H
|
| 282 |
+
ATOM 281 HB2 TYR A 18 1.831 -4.320 -12.118 1.00 0.00 H
|
| 283 |
+
ATOM 282 HB3 TYR A 18 1.880 -2.797 -11.785 1.00 0.00 H
|
| 284 |
+
ATOM 283 HD1 TYR A 18 4.126 -1.702 -11.493 1.00 0.00 H
|
| 285 |
+
ATOM 284 HD2 TYR A 18 3.834 -5.458 -12.839 1.00 0.00 H
|
| 286 |
+
ATOM 285 HE1 TYR A 18 6.315 -1.614 -12.211 1.00 0.00 H
|
| 287 |
+
ATOM 286 HE2 TYR A 18 6.024 -5.371 -13.559 1.00 0.00 H
|
| 288 |
+
ATOM 287 HH TYR A 18 8.006 -2.671 -13.209 1.00 0.00 H
|
| 289 |
+
ATOM 288 N ILE A 19 0.857 -2.288 -9.001 1.00 0.00 N
|
| 290 |
+
ATOM 289 CA ILE A 19 -0.334 -1.646 -8.467 1.00 0.00 C
|
| 291 |
+
ATOM 290 C ILE A 19 -0.928 -0.709 -9.516 1.00 0.00 C
|
| 292 |
+
ATOM 291 O ILE A 19 -0.445 0.404 -9.723 1.00 0.00 O
|
| 293 |
+
ATOM 292 CB ILE A 19 0.004 -0.864 -7.173 1.00 0.00 C
|
| 294 |
+
ATOM 293 CG1 ILE A 19 0.270 -1.833 -6.022 1.00 0.00 C
|
| 295 |
+
ATOM 294 CG2 ILE A 19 -1.098 0.123 -6.789 1.00 0.00 C
|
| 296 |
+
ATOM 295 CD1 ILE A 19 0.783 -1.148 -4.774 1.00 0.00 C
|
| 297 |
+
ATOM 296 H ILE A 19 1.578 -1.833 -8.889 1.00 0.00 H
|
| 298 |
+
ATOM 297 HA ILE A 19 -0.987 -2.328 -8.246 1.00 0.00 H
|
| 299 |
+
ATOM 298 HB ILE A 19 0.806 -0.347 -7.350 1.00 0.00 H
|
| 300 |
+
ATOM 299 HG12 ILE A 19 -0.549 -2.307 -5.810 1.00 0.00 H
|
| 301 |
+
ATOM 300 HG13 ILE A 19 0.916 -2.497 -6.309 1.00 0.00 H
|
| 302 |
+
ATOM 301 HG21 ILE A 19 -0.846 0.589 -5.976 1.00 0.00 H
|
| 303 |
+
ATOM 302 HG22 ILE A 19 -1.221 0.766 -7.505 1.00 0.00 H
|
| 304 |
+
ATOM 303 HG23 ILE A 19 -1.927 -0.359 -6.641 1.00 0.00 H
|
| 305 |
+
ATOM 304 HD11 ILE A 19 0.933 -1.809 -4.080 1.00 0.00 H
|
| 306 |
+
ATOM 305 HD12 ILE A 19 1.617 -0.694 -4.973 1.00 0.00 H
|
| 307 |
+
ATOM 306 HD13 ILE A 19 0.128 -0.501 -4.467 1.00 0.00 H
|
| 308 |
+
ATOM 307 N SER A 20 -1.955 -1.187 -10.204 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA SER A 20 -2.617 -0.398 -11.227 1.00 0.00 C
|
| 310 |
+
ATOM 309 C SER A 20 -3.623 0.556 -10.586 1.00 0.00 C
|
| 311 |
+
ATOM 310 O SER A 20 -3.999 0.376 -9.425 1.00 0.00 O
|
| 312 |
+
ATOM 311 CB SER A 20 -3.316 -1.322 -12.232 1.00 0.00 C
|
| 313 |
+
ATOM 312 OG SER A 20 -3.818 -0.594 -13.340 1.00 0.00 O
|
| 314 |
+
ATOM 313 H SER A 20 -2.285 -1.973 -10.091 1.00 0.00 H
|
| 315 |
+
ATOM 314 HA SER A 20 -1.953 0.128 -11.700 1.00 0.00 H
|
| 316 |
+
ATOM 315 HB2 SER A 20 -2.692 -1.997 -12.542 1.00 0.00 H
|
| 317 |
+
ATOM 316 HB3 SER A 20 -4.044 -1.789 -11.793 1.00 0.00 H
|
| 318 |
+
ATOM 317 HG SER A 20 -4.194 -1.121 -13.875 1.00 0.00 H
|
| 319 |
+
ATOM 318 N ALA A 21 -4.059 1.559 -11.345 1.00 0.00 N
|
| 320 |
+
ATOM 319 CA ALA A 21 -5.020 2.540 -10.850 1.00 0.00 C
|
| 321 |
+
ATOM 320 C ALA A 21 -6.312 1.859 -10.410 1.00 0.00 C
|
| 322 |
+
ATOM 321 O ALA A 21 -6.863 2.169 -9.354 1.00 0.00 O
|
| 323 |
+
ATOM 322 CB ALA A 21 -5.307 3.588 -11.918 1.00 0.00 C
|
| 324 |
+
ATOM 323 H ALA A 21 -3.807 1.689 -12.157 1.00 0.00 H
|
| 325 |
+
ATOM 324 HA ALA A 21 -4.633 2.982 -10.078 1.00 0.00 H
|
| 326 |
+
ATOM 325 HB1 ALA A 21 -5.946 4.232 -11.576 1.00 0.00 H
|
| 327 |
+
ATOM 326 HB2 ALA A 21 -4.484 4.044 -12.154 1.00 0.00 H
|
| 328 |
+
ATOM 327 HB3 ALA A 21 -5.674 3.156 -12.705 1.00 0.00 H
|
| 329 |
+
ATOM 328 N ALA A 22 -6.778 0.912 -11.219 1.00 0.00 N
|
| 330 |
+
ATOM 329 CA ALA A 22 -8.002 0.177 -10.916 1.00 0.00 C
|
| 331 |
+
ATOM 330 C ALA A 22 -7.833 -0.672 -9.659 1.00 0.00 C
|
| 332 |
+
ATOM 331 O ALA A 22 -8.778 -0.861 -8.892 1.00 0.00 O
|
| 333 |
+
ATOM 332 CB ALA A 22 -8.403 -0.696 -12.095 1.00 0.00 C
|
| 334 |
+
ATOM 333 H ALA A 22 -6.397 0.679 -11.954 1.00 0.00 H
|
| 335 |
+
ATOM 334 HA ALA A 22 -8.708 0.822 -10.752 1.00 0.00 H
|
| 336 |
+
ATOM 335 HB1 ALA A 22 -9.217 -1.178 -11.879 1.00 0.00 H
|
| 337 |
+
ATOM 336 HB2 ALA A 22 -8.555 -0.138 -12.874 1.00 0.00 H
|
| 338 |
+
ATOM 337 HB3 ALA A 22 -7.694 -1.330 -12.285 1.00 0.00 H
|
| 339 |
+
ATOM 338 N GLU A 23 -6.618 -1.165 -9.447 1.00 0.00 N
|
| 340 |
+
ATOM 339 CA GLU A 23 -6.322 -1.995 -8.288 1.00 0.00 C
|
| 341 |
+
ATOM 340 C GLU A 23 -6.246 -1.143 -7.030 1.00 0.00 C
|
| 342 |
+
ATOM 341 O GLU A 23 -6.755 -1.532 -5.978 1.00 0.00 O
|
| 343 |
+
ATOM 342 CB GLU A 23 -5.013 -2.764 -8.492 1.00 0.00 C
|
| 344 |
+
ATOM 343 CG GLU A 23 -5.102 -3.830 -9.573 1.00 0.00 C
|
| 345 |
+
ATOM 344 CD GLU A 23 -3.834 -4.648 -9.696 1.00 0.00 C
|
| 346 |
+
ATOM 345 OE1 GLU A 23 -2.879 -4.214 -10.366 1.00 0.00 O
|
| 347 |
+
ATOM 346 OE2 GLU A 23 -3.760 -5.756 -9.148 1.00 0.00 O
|
| 348 |
+
ATOM 347 H GLU A 23 -5.947 -1.029 -9.967 1.00 0.00 H
|
| 349 |
+
ATOM 348 HA GLU A 23 -7.040 -2.638 -8.183 1.00 0.00 H
|
| 350 |
+
ATOM 349 HB2 GLU A 23 -4.310 -2.137 -8.722 1.00 0.00 H
|
| 351 |
+
ATOM 350 HB3 GLU A 23 -4.757 -3.182 -7.655 1.00 0.00 H
|
| 352 |
+
ATOM 351 HG2 GLU A 23 -5.846 -4.421 -9.378 1.00 0.00 H
|
| 353 |
+
ATOM 352 HG3 GLU A 23 -5.292 -3.406 -10.424 1.00 0.00 H
|
| 354 |
+
ATOM 353 N LEU A 24 -5.625 0.031 -7.146 1.00 0.00 N
|
| 355 |
+
ATOM 354 CA LEU A 24 -5.498 0.934 -6.008 1.00 0.00 C
|
| 356 |
+
ATOM 355 C LEU A 24 -6.868 1.434 -5.582 1.00 0.00 C
|
| 357 |
+
ATOM 356 O LEU A 24 -7.095 1.717 -4.406 1.00 0.00 O
|
| 358 |
+
ATOM 357 CB LEU A 24 -4.585 2.121 -6.332 1.00 0.00 C
|
| 359 |
+
ATOM 358 CG LEU A 24 -3.950 2.779 -5.103 1.00 0.00 C
|
| 360 |
+
ATOM 359 CD1 LEU A 24 -2.888 1.874 -4.521 1.00 0.00 C
|
| 361 |
+
ATOM 360 CD2 LEU A 24 -3.352 4.138 -5.440 1.00 0.00 C
|
| 362 |
+
ATOM 361 H LEU A 24 -5.272 0.321 -7.875 1.00 0.00 H
|
| 363 |
+
ATOM 362 HA LEU A 24 -5.095 0.437 -5.279 1.00 0.00 H
|
| 364 |
+
ATOM 363 HB2 LEU A 24 -3.880 1.821 -6.926 1.00 0.00 H
|
| 365 |
+
ATOM 364 HB3 LEU A 24 -5.098 2.788 -6.815 1.00 0.00 H
|
| 366 |
+
ATOM 365 HG LEU A 24 -4.650 2.918 -4.446 1.00 0.00 H
|
| 367 |
+
ATOM 366 HD11 LEU A 24 -2.492 2.298 -3.744 1.00 0.00 H
|
| 368 |
+
ATOM 367 HD12 LEU A 24 -3.289 1.031 -4.259 1.00 0.00 H
|
| 369 |
+
ATOM 368 HD13 LEU A 24 -2.201 1.712 -5.186 1.00 0.00 H
|
| 370 |
+
ATOM 369 HD21 LEU A 24 -2.960 4.526 -4.642 1.00 0.00 H
|
| 371 |
+
ATOM 370 HD22 LEU A 24 -2.666 4.031 -6.118 1.00 0.00 H
|
| 372 |
+
ATOM 371 HD23 LEU A 24 -4.049 4.724 -5.775 1.00 0.00 H
|
| 373 |
+
ATOM 372 N ARG A 25 -7.783 1.531 -6.545 1.00 0.00 N
|
| 374 |
+
ATOM 373 CA ARG A 25 -9.142 1.975 -6.265 1.00 0.00 C
|
| 375 |
+
ATOM 374 C ARG A 25 -9.778 1.080 -5.214 1.00 0.00 C
|
| 376 |
+
ATOM 375 O ARG A 25 -10.193 1.557 -4.166 1.00 0.00 O
|
| 377 |
+
ATOM 376 CB ARG A 25 -10.001 1.966 -7.533 1.00 0.00 C
|
| 378 |
+
ATOM 377 CG ARG A 25 -9.853 3.208 -8.398 1.00 0.00 C
|
| 379 |
+
ATOM 378 CD ARG A 25 -11.137 3.525 -9.151 1.00 0.00 C
|
| 380 |
+
ATOM 379 NE ARG A 25 -11.752 2.325 -9.721 1.00 0.00 N
|
| 381 |
+
ATOM 380 CZ ARG A 25 -12.644 2.339 -10.713 1.00 0.00 C
|
| 382 |
+
ATOM 381 NH1 ARG A 25 -13.031 3.488 -11.255 1.00 0.00 N
|
| 383 |
+
ATOM 382 NH2 ARG A 25 -13.150 1.200 -11.163 1.00 0.00 N
|
| 384 |
+
ATOM 383 H ARG A 25 -7.633 1.343 -7.371 1.00 0.00 H
|
| 385 |
+
ATOM 384 HA ARG A 25 -9.095 2.885 -5.933 1.00 0.00 H
|
| 386 |
+
ATOM 385 HB2 ARG A 25 -9.770 1.187 -8.062 1.00 0.00 H
|
| 387 |
+
ATOM 386 HB3 ARG A 25 -10.932 1.870 -7.279 1.00 0.00 H
|
| 388 |
+
ATOM 387 HG2 ARG A 25 -9.609 3.964 -7.841 1.00 0.00 H
|
| 389 |
+
ATOM 388 HG3 ARG A 25 -9.130 3.078 -9.031 1.00 0.00 H
|
| 390 |
+
ATOM 389 HD2 ARG A 25 -11.765 3.954 -8.550 1.00 0.00 H
|
| 391 |
+
ATOM 390 HD3 ARG A 25 -10.946 4.158 -9.861 1.00 0.00 H
|
| 392 |
+
ATOM 391 HE ARG A 25 -11.524 1.562 -9.396 1.00 0.00 H
|
| 393 |
+
ATOM 392 HH11 ARG A 25 -12.706 4.230 -10.967 1.00 0.00 H
|
| 394 |
+
ATOM 393 HH12 ARG A 25 -13.606 3.490 -11.894 1.00 0.00 H
|
| 395 |
+
ATOM 394 HH21 ARG A 25 -12.903 0.453 -10.816 1.00 0.00 H
|
| 396 |
+
ATOM 395 HH22 ARG A 25 -13.725 1.208 -11.802 1.00 0.00 H
|
| 397 |
+
ATOM 396 N HIS A 26 -9.813 -0.221 -5.487 1.00 0.00 N
|
| 398 |
+
ATOM 397 CA HIS A 26 -10.409 -1.196 -4.573 1.00 0.00 C
|
| 399 |
+
ATOM 398 C HIS A 26 -9.738 -1.158 -3.198 1.00 0.00 C
|
| 400 |
+
ATOM 399 O HIS A 26 -10.394 -1.329 -2.170 1.00 0.00 O
|
| 401 |
+
ATOM 400 CB HIS A 26 -10.307 -2.606 -5.172 1.00 0.00 C
|
| 402 |
+
ATOM 401 CG HIS A 26 -10.943 -3.678 -4.335 1.00 0.00 C
|
| 403 |
+
ATOM 402 ND1 HIS A 26 -10.219 -4.760 -3.889 1.00 0.00 N
|
| 404 |
+
ATOM 403 CD2 HIS A 26 -12.224 -3.796 -3.901 1.00 0.00 C
|
| 405 |
+
ATOM 404 CE1 HIS A 26 -11.069 -5.506 -3.203 1.00 0.00 C
|
| 406 |
+
ATOM 405 NE2 HIS A 26 -12.293 -4.961 -3.183 1.00 0.00 N
|
| 407 |
+
ATOM 406 H HIS A 26 -9.492 -0.565 -6.207 1.00 0.00 H
|
| 408 |
+
ATOM 407 HA HIS A 26 -11.343 -0.963 -4.454 1.00 0.00 H
|
| 409 |
+
ATOM 408 HB2 HIS A 26 -10.723 -2.605 -6.048 1.00 0.00 H
|
| 410 |
+
ATOM 409 HB3 HIS A 26 -9.371 -2.824 -5.302 1.00 0.00 H
|
| 411 |
+
ATOM 410 HD1 HIS A 26 -9.385 -4.919 -4.028 1.00 0.00 H
|
| 412 |
+
ATOM 411 HD2 HIS A 26 -12.921 -3.201 -4.060 1.00 0.00 H
|
| 413 |
+
ATOM 412 HE1 HIS A 26 -10.845 -6.307 -2.787 1.00 0.00 H
|
| 414 |
+
ATOM 413 HE2 HIS A 26 -12.990 -5.282 -2.794 1.00 0.00 H
|
| 415 |
+
ATOM 414 N VAL A 27 -8.436 -0.917 -3.187 1.00 0.00 N
|
| 416 |
+
ATOM 415 CA VAL A 27 -7.674 -0.861 -1.945 1.00 0.00 C
|
| 417 |
+
ATOM 416 C VAL A 27 -8.047 0.360 -1.107 1.00 0.00 C
|
| 418 |
+
ATOM 417 O VAL A 27 -8.470 0.233 0.043 1.00 0.00 O
|
| 419 |
+
ATOM 418 CB VAL A 27 -6.157 -0.826 -2.225 1.00 0.00 C
|
| 420 |
+
ATOM 419 CG1 VAL A 27 -5.365 -0.616 -0.940 1.00 0.00 C
|
| 421 |
+
ATOM 420 CG2 VAL A 27 -5.718 -2.101 -2.925 1.00 0.00 C
|
| 422 |
+
ATOM 421 H VAL A 27 -7.968 -0.781 -3.896 1.00 0.00 H
|
| 423 |
+
ATOM 422 HA VAL A 27 -7.896 -1.664 -1.449 1.00 0.00 H
|
| 424 |
+
ATOM 423 HB VAL A 27 -5.976 -0.074 -2.811 1.00 0.00 H
|
| 425 |
+
ATOM 424 HG11 VAL A 27 -4.417 -0.598 -1.143 1.00 0.00 H
|
| 426 |
+
ATOM 425 HG12 VAL A 27 -5.624 0.226 -0.534 1.00 0.00 H
|
| 427 |
+
ATOM 426 HG13 VAL A 27 -5.549 -1.342 -0.324 1.00 0.00 H
|
| 428 |
+
ATOM 427 HG21 VAL A 27 -4.764 -2.065 -3.095 1.00 0.00 H
|
| 429 |
+
ATOM 428 HG22 VAL A 27 -5.917 -2.865 -2.361 1.00 0.00 H
|
| 430 |
+
ATOM 429 HG23 VAL A 27 -6.192 -2.188 -3.767 1.00 0.00 H
|
| 431 |
+
ATOM 430 N MET A 28 -7.909 1.534 -1.697 1.00 0.00 N
|
| 432 |
+
ATOM 431 CA MET A 28 -8.182 2.777 -0.993 1.00 0.00 C
|
| 433 |
+
ATOM 432 C MET A 28 -9.681 3.020 -0.757 1.00 0.00 C
|
| 434 |
+
ATOM 433 O MET A 28 -10.043 3.798 0.126 1.00 0.00 O
|
| 435 |
+
ATOM 434 CB MET A 28 -7.536 3.951 -1.735 1.00 0.00 C
|
| 436 |
+
ATOM 435 CG MET A 28 -6.069 4.187 -1.351 1.00 0.00 C
|
| 437 |
+
ATOM 436 SD MET A 28 -4.957 2.850 -1.866 1.00 0.00 S
|
| 438 |
+
ATOM 437 CE MET A 28 -3.384 3.398 -1.186 1.00 0.00 C
|
| 439 |
+
ATOM 438 H MET A 28 -7.656 1.635 -2.513 1.00 0.00 H
|
| 440 |
+
ATOM 439 HA MET A 28 -7.786 2.701 -0.111 1.00 0.00 H
|
| 441 |
+
ATOM 440 HB2 MET A 28 -7.591 3.790 -2.690 1.00 0.00 H
|
| 442 |
+
ATOM 441 HB3 MET A 28 -8.044 4.757 -1.554 1.00 0.00 H
|
| 443 |
+
ATOM 442 HG2 MET A 28 -5.768 5.019 -1.750 1.00 0.00 H
|
| 444 |
+
ATOM 443 HG3 MET A 28 -6.008 4.295 -0.389 1.00 0.00 H
|
| 445 |
+
ATOM 444 HE1 MET A 28 -2.695 2.750 -1.401 1.00 0.00 H
|
| 446 |
+
ATOM 445 HE2 MET A 28 -3.148 4.258 -1.567 1.00 0.00 H
|
| 447 |
+
ATOM 446 HE3 MET A 28 -3.459 3.482 -0.223 1.00 0.00 H
|
| 448 |
+
ATOM 447 N THR A 29 -10.558 2.361 -1.513 1.00 0.00 N
|
| 449 |
+
ATOM 448 CA THR A 29 -11.995 2.547 -1.303 1.00 0.00 C
|
| 450 |
+
ATOM 449 C THR A 29 -12.468 1.743 -0.098 1.00 0.00 C
|
| 451 |
+
ATOM 450 O THR A 29 -13.257 2.231 0.712 1.00 0.00 O
|
| 452 |
+
ATOM 451 CB THR A 29 -12.851 2.162 -2.530 1.00 0.00 C
|
| 453 |
+
ATOM 452 OG1 THR A 29 -12.408 0.918 -3.078 1.00 0.00 O
|
| 454 |
+
ATOM 453 CG2 THR A 29 -12.797 3.245 -3.597 1.00 0.00 C
|
| 455 |
+
ATOM 454 H THR A 29 -10.349 1.812 -2.141 1.00 0.00 H
|
| 456 |
+
ATOM 455 HA THR A 29 -12.118 3.497 -1.149 1.00 0.00 H
|
| 457 |
+
ATOM 456 HB THR A 29 -13.770 2.069 -2.233 1.00 0.00 H
|
| 458 |
+
ATOM 457 HG1 THR A 29 -11.830 0.579 -2.572 1.00 0.00 H
|
| 459 |
+
ATOM 458 HG21 THR A 29 -13.341 2.980 -4.355 1.00 0.00 H
|
| 460 |
+
ATOM 459 HG22 THR A 29 -13.136 4.077 -3.231 1.00 0.00 H
|
| 461 |
+
ATOM 460 HG23 THR A 29 -11.879 3.369 -3.886 1.00 0.00 H
|
| 462 |
+
ATOM 461 N ASN A 30 -11.974 0.512 0.027 1.00 0.00 N
|
| 463 |
+
ATOM 462 CA ASN A 30 -12.344 -0.352 1.148 1.00 0.00 C
|
| 464 |
+
ATOM 463 C ASN A 30 -11.789 0.217 2.448 1.00 0.00 C
|
| 465 |
+
ATOM 464 O ASN A 30 -12.297 -0.057 3.537 1.00 0.00 O
|
| 466 |
+
ATOM 465 CB ASN A 30 -11.824 -1.774 0.930 1.00 0.00 C
|
| 467 |
+
ATOM 466 CG ASN A 30 -12.465 -2.790 1.863 1.00 0.00 C
|
| 468 |
+
ATOM 467 OD1 ASN A 30 -11.812 -3.727 2.321 1.00 0.00 O
|
| 469 |
+
ATOM 468 ND2 ASN A 30 -13.750 -2.624 2.148 1.00 0.00 N
|
| 470 |
+
ATOM 469 H ASN A 30 -11.421 0.157 -0.528 1.00 0.00 H
|
| 471 |
+
ATOM 470 HA ASN A 30 -13.312 -0.387 1.204 1.00 0.00 H
|
| 472 |
+
ATOM 471 HB2 ASN A 30 -11.990 -2.036 0.011 1.00 0.00 H
|
| 473 |
+
ATOM 472 HB3 ASN A 30 -10.863 -1.785 1.059 1.00 0.00 H
|
| 474 |
+
ATOM 473 HD21 ASN A 30 -14.151 -3.181 2.667 1.00 0.00 H
|
| 475 |
+
ATOM 474 HD22 ASN A 30 -14.182 -1.960 1.814 1.00 0.00 H
|
| 476 |
+
ATOM 475 N LEU A 31 -10.744 1.023 2.307 1.00 0.00 N
|
| 477 |
+
ATOM 476 CA LEU A 31 -10.095 1.678 3.432 1.00 0.00 C
|
| 478 |
+
ATOM 477 C LEU A 31 -11.092 2.569 4.176 1.00 0.00 C
|
| 479 |
+
ATOM 478 O LEU A 31 -11.046 2.684 5.400 1.00 0.00 O
|
| 480 |
+
ATOM 479 CB LEU A 31 -8.904 2.495 2.912 1.00 0.00 C
|
| 481 |
+
ATOM 480 CG LEU A 31 -8.529 3.737 3.721 1.00 0.00 C
|
| 482 |
+
ATOM 481 CD1 LEU A 31 -7.698 3.364 4.937 1.00 0.00 C
|
| 483 |
+
ATOM 482 CD2 LEU A 31 -7.781 4.732 2.846 1.00 0.00 C
|
| 484 |
+
ATOM 483 H LEU A 31 -10.388 1.206 1.546 1.00 0.00 H
|
| 485 |
+
ATOM 484 HA LEU A 31 -9.772 1.012 4.059 1.00 0.00 H
|
| 486 |
+
ATOM 485 HB2 LEU A 31 -8.129 1.912 2.872 1.00 0.00 H
|
| 487 |
+
ATOM 486 HB3 LEU A 31 -9.098 2.771 2.003 1.00 0.00 H
|
| 488 |
+
ATOM 487 HG LEU A 31 -9.347 4.154 4.034 1.00 0.00 H
|
| 489 |
+
ATOM 488 HD11 LEU A 31 -7.473 4.166 5.434 1.00 0.00 H
|
| 490 |
+
ATOM 489 HD12 LEU A 31 -8.207 2.765 5.505 1.00 0.00 H
|
| 491 |
+
ATOM 490 HD13 LEU A 31 -6.883 2.923 4.650 1.00 0.00 H
|
| 492 |
+
ATOM 491 HD21 LEU A 31 -7.549 5.514 3.371 1.00 0.00 H
|
| 493 |
+
ATOM 492 HD22 LEU A 31 -6.971 4.320 2.506 1.00 0.00 H
|
| 494 |
+
ATOM 493 HD23 LEU A 31 -8.345 4.997 2.103 1.00 0.00 H
|
| 495 |
+
ATOM 494 N GLY A 32 -11.999 3.186 3.428 1.00 0.00 N
|
| 496 |
+
ATOM 495 CA GLY A 32 -12.994 4.045 4.033 1.00 0.00 C
|
| 497 |
+
ATOM 496 C GLY A 32 -13.196 5.324 3.252 1.00 0.00 C
|
| 498 |
+
ATOM 497 O GLY A 32 -14.269 5.554 2.694 1.00 0.00 O
|
| 499 |
+
ATOM 498 H GLY A 32 -12.052 3.118 2.572 1.00 0.00 H
|
| 500 |
+
ATOM 499 HA2 GLY A 32 -13.837 3.568 4.093 1.00 0.00 H
|
| 501 |
+
ATOM 500 HA3 GLY A 32 -12.725 4.261 4.940 1.00 0.00 H
|
| 502 |
+
ATOM 501 N GLU A 33 -12.163 6.152 3.208 1.00 0.00 N
|
| 503 |
+
ATOM 502 CA GLU A 33 -12.225 7.420 2.492 1.00 0.00 C
|
| 504 |
+
ATOM 503 C GLU A 33 -12.148 7.194 0.984 1.00 0.00 C
|
| 505 |
+
ATOM 504 O GLU A 33 -11.066 7.157 0.401 1.00 0.00 O
|
| 506 |
+
ATOM 505 CB GLU A 33 -11.095 8.341 2.953 1.00 0.00 C
|
| 507 |
+
ATOM 506 CG GLU A 33 -11.213 8.752 4.413 1.00 0.00 C
|
| 508 |
+
ATOM 507 CD GLU A 33 -9.898 9.218 5.000 1.00 0.00 C
|
| 509 |
+
ATOM 508 OE1 GLU A 33 -9.413 10.304 4.610 1.00 0.00 O
|
| 510 |
+
ATOM 509 OE2 GLU A 33 -9.342 8.503 5.860 1.00 0.00 O
|
| 511 |
+
ATOM 510 H GLU A 33 -11.408 5.997 3.590 1.00 0.00 H
|
| 512 |
+
ATOM 511 HA GLU A 33 -13.074 7.844 2.691 1.00 0.00 H
|
| 513 |
+
ATOM 512 HB2 GLU A 33 -10.245 7.893 2.817 1.00 0.00 H
|
| 514 |
+
ATOM 513 HB3 GLU A 33 -11.088 9.137 2.399 1.00 0.00 H
|
| 515 |
+
ATOM 514 HG2 GLU A 33 -11.868 9.463 4.492 1.00 0.00 H
|
| 516 |
+
ATOM 515 HG3 GLU A 33 -11.545 8.001 4.930 1.00 0.00 H
|
| 517 |
+
ATOM 516 N LYS A 34 -13.308 7.027 0.363 1.00 0.00 N
|
| 518 |
+
ATOM 517 CA LYS A 34 -13.381 6.794 -1.071 1.00 0.00 C
|
| 519 |
+
ATOM 518 C LYS A 34 -13.317 8.111 -1.834 1.00 0.00 C
|
| 520 |
+
ATOM 519 O LYS A 34 -14.281 8.877 -1.855 1.00 0.00 O
|
| 521 |
+
ATOM 520 CB LYS A 34 -14.668 6.044 -1.419 1.00 0.00 C
|
| 522 |
+
ATOM 521 CG LYS A 34 -14.949 4.865 -0.504 1.00 0.00 C
|
| 523 |
+
ATOM 522 CD LYS A 34 -16.304 4.252 -0.793 1.00 0.00 C
|
| 524 |
+
ATOM 523 CE LYS A 34 -16.915 3.636 0.454 1.00 0.00 C
|
| 525 |
+
ATOM 524 NZ LYS A 34 -17.344 4.668 1.437 1.00 0.00 N
|
| 526 |
+
ATOM 525 H LYS A 34 -14.071 7.045 0.759 1.00 0.00 H
|
| 527 |
+
ATOM 526 HA LYS A 34 -12.621 6.252 -1.332 1.00 0.00 H
|
| 528 |
+
ATOM 527 HB2 LYS A 34 -15.415 6.662 -1.377 1.00 0.00 H
|
| 529 |
+
ATOM 528 HB3 LYS A 34 -14.612 5.728 -2.334 1.00 0.00 H
|
| 530 |
+
ATOM 529 HG2 LYS A 34 -14.258 4.194 -0.617 1.00 0.00 H
|
| 531 |
+
ATOM 530 HG3 LYS A 34 -14.914 5.156 0.421 1.00 0.00 H
|
| 532 |
+
ATOM 531 HD2 LYS A 34 -16.900 4.932 -1.144 1.00 0.00 H
|
| 533 |
+
ATOM 532 HD3 LYS A 34 -16.213 3.573 -1.479 1.00 0.00 H
|
| 534 |
+
ATOM 533 HE2 LYS A 34 -17.679 3.093 0.204 1.00 0.00 H
|
| 535 |
+
ATOM 534 HE3 LYS A 34 -16.269 3.044 0.870 1.00 0.00 H
|
| 536 |
+
ATOM 535 HZ1 LYS A 34 -17.950 4.320 1.988 1.00 0.00 H
|
| 537 |
+
ATOM 536 HZ2 LYS A 34 -16.639 4.943 1.906 1.00 0.00 H
|
| 538 |
+
ATOM 537 HZ3 LYS A 34 -17.700 5.360 1.005 1.00 0.00 H
|
| 539 |
+
ATOM 538 N LEU A 35 -12.170 8.380 -2.436 1.00 0.00 N
|
| 540 |
+
ATOM 539 CA LEU A 35 -11.979 9.601 -3.205 1.00 0.00 C
|
| 541 |
+
ATOM 540 C LEU A 35 -12.331 9.362 -4.671 1.00 0.00 C
|
| 542 |
+
ATOM 541 O LEU A 35 -12.627 8.234 -5.067 1.00 0.00 O
|
| 543 |
+
ATOM 542 CB LEU A 35 -10.534 10.088 -3.074 1.00 0.00 C
|
| 544 |
+
ATOM 543 CG LEU A 35 -10.059 10.351 -1.640 1.00 0.00 C
|
| 545 |
+
ATOM 544 CD1 LEU A 35 -8.605 10.797 -1.631 1.00 0.00 C
|
| 546 |
+
ATOM 545 CD2 LEU A 35 -10.939 11.394 -0.971 1.00 0.00 C
|
| 547 |
+
ATOM 546 H LEU A 35 -11.482 7.864 -2.412 1.00 0.00 H
|
| 548 |
+
ATOM 547 HA LEU A 35 -12.569 10.287 -2.854 1.00 0.00 H
|
| 549 |
+
ATOM 548 HB2 LEU A 35 -9.948 9.428 -3.477 1.00 0.00 H
|
| 550 |
+
ATOM 549 HB3 LEU A 35 -10.436 10.906 -3.587 1.00 0.00 H
|
| 551 |
+
ATOM 550 HG LEU A 35 -10.128 9.523 -1.139 1.00 0.00 H
|
| 552 |
+
ATOM 551 HD11 LEU A 35 -8.322 10.959 -0.718 1.00 0.00 H
|
| 553 |
+
ATOM 552 HD12 LEU A 35 -8.051 10.104 -2.023 1.00 0.00 H
|
| 554 |
+
ATOM 553 HD13 LEU A 35 -8.514 11.613 -2.147 1.00 0.00 H
|
| 555 |
+
ATOM 554 HD21 LEU A 35 -10.626 11.549 -0.066 1.00 0.00 H
|
| 556 |
+
ATOM 555 HD22 LEU A 35 -10.898 12.223 -1.473 1.00 0.00 H
|
| 557 |
+
ATOM 556 HD23 LEU A 35 -11.855 11.077 -0.946 1.00 0.00 H
|
| 558 |
+
ATOM 557 N THR A 36 -12.293 10.417 -5.473 1.00 0.00 N
|
| 559 |
+
ATOM 558 CA THR A 36 -12.622 10.310 -6.888 1.00 0.00 C
|
| 560 |
+
ATOM 559 C THR A 36 -11.480 9.678 -7.678 1.00 0.00 C
|
| 561 |
+
ATOM 560 O THR A 36 -10.357 9.566 -7.181 1.00 0.00 O
|
| 562 |
+
ATOM 561 CB THR A 36 -12.952 11.689 -7.495 1.00 0.00 C
|
| 563 |
+
ATOM 562 OG1 THR A 36 -11.884 12.608 -7.238 1.00 0.00 O
|
| 564 |
+
ATOM 563 CG2 THR A 36 -14.250 12.238 -6.926 1.00 0.00 C
|
| 565 |
+
ATOM 564 H THR A 36 -12.078 11.209 -5.216 1.00 0.00 H
|
| 566 |
+
ATOM 565 HA THR A 36 -13.405 9.740 -6.950 1.00 0.00 H
|
| 567 |
+
ATOM 566 HB THR A 36 -13.059 11.579 -8.453 1.00 0.00 H
|
| 568 |
+
ATOM 567 HG1 THR A 36 -11.187 12.181 -7.044 1.00 0.00 H
|
| 569 |
+
ATOM 568 HG21 THR A 36 -14.436 13.104 -7.322 1.00 0.00 H
|
| 570 |
+
ATOM 569 HG22 THR A 36 -14.976 11.627 -7.128 1.00 0.00 H
|
| 571 |
+
ATOM 570 HG23 THR A 36 -14.167 12.334 -5.964 1.00 0.00 H
|
| 572 |
+
ATOM 571 N ASP A 37 -11.773 9.276 -8.912 1.00 0.00 N
|
| 573 |
+
ATOM 572 CA ASP A 37 -10.778 8.659 -9.787 1.00 0.00 C
|
| 574 |
+
ATOM 573 C ASP A 37 -9.575 9.574 -9.962 1.00 0.00 C
|
| 575 |
+
ATOM 574 O ASP A 37 -8.438 9.111 -10.007 1.00 0.00 O
|
| 576 |
+
ATOM 575 CB ASP A 37 -11.377 8.340 -11.160 1.00 0.00 C
|
| 577 |
+
ATOM 576 CG ASP A 37 -12.415 7.241 -11.111 1.00 0.00 C
|
| 578 |
+
ATOM 577 OD1 ASP A 37 -13.589 7.538 -10.804 1.00 0.00 O
|
| 579 |
+
ATOM 578 OD2 ASP A 37 -12.067 6.075 -11.397 1.00 0.00 O
|
| 580 |
+
ATOM 579 H ASP A 37 -12.553 9.353 -9.266 1.00 0.00 H
|
| 581 |
+
ATOM 580 HA ASP A 37 -10.493 7.832 -9.368 1.00 0.00 H
|
| 582 |
+
ATOM 581 HB2 ASP A 37 -11.780 9.143 -11.526 1.00 0.00 H
|
| 583 |
+
ATOM 582 HB3 ASP A 37 -10.665 8.079 -11.765 1.00 0.00 H
|
| 584 |
+
ATOM 583 N GLU A 38 -9.838 10.873 -10.049 1.00 0.00 N
|
| 585 |
+
ATOM 584 CA GLU A 38 -8.782 11.866 -10.211 1.00 0.00 C
|
| 586 |
+
ATOM 585 C GLU A 38 -7.859 11.868 -9.000 1.00 0.00 C
|
| 587 |
+
ATOM 586 O GLU A 38 -6.641 11.901 -9.140 1.00 0.00 O
|
| 588 |
+
ATOM 587 CB GLU A 38 -9.385 13.260 -10.401 1.00 0.00 C
|
| 589 |
+
ATOM 588 CG GLU A 38 -8.856 13.998 -11.621 1.00 0.00 C
|
| 590 |
+
ATOM 589 CD GLU A 38 -7.354 14.206 -11.591 1.00 0.00 C
|
| 591 |
+
ATOM 590 OE1 GLU A 38 -6.853 14.861 -10.652 1.00 0.00 O
|
| 592 |
+
ATOM 591 OE2 GLU A 38 -6.667 13.731 -12.518 1.00 0.00 O
|
| 593 |
+
ATOM 592 H GLU A 38 -10.631 11.203 -10.016 1.00 0.00 H
|
| 594 |
+
ATOM 593 HA GLU A 38 -8.267 11.633 -10.999 1.00 0.00 H
|
| 595 |
+
ATOM 594 HB2 GLU A 38 -10.349 13.179 -10.476 1.00 0.00 H
|
| 596 |
+
ATOM 595 HB3 GLU A 38 -9.206 13.791 -9.609 1.00 0.00 H
|
| 597 |
+
ATOM 596 HG2 GLU A 38 -9.091 13.500 -12.420 1.00 0.00 H
|
| 598 |
+
ATOM 597 HG3 GLU A 38 -9.295 14.861 -11.685 1.00 0.00 H
|
| 599 |
+
ATOM 598 N GLU A 39 -8.451 11.818 -7.814 1.00 0.00 N
|
| 600 |
+
ATOM 599 CA GLU A 39 -7.686 11.810 -6.578 1.00 0.00 C
|
| 601 |
+
ATOM 600 C GLU A 39 -6.908 10.506 -6.445 1.00 0.00 C
|
| 602 |
+
ATOM 601 O GLU A 39 -5.779 10.495 -5.959 1.00 0.00 O
|
| 603 |
+
ATOM 602 CB GLU A 39 -8.613 12.017 -5.386 1.00 0.00 C
|
| 604 |
+
ATOM 603 CG GLU A 39 -9.334 13.358 -5.409 1.00 0.00 C
|
| 605 |
+
ATOM 604 CD GLU A 39 -10.452 13.442 -4.394 1.00 0.00 C
|
| 606 |
+
ATOM 605 OE1 GLU A 39 -11.541 12.884 -4.653 1.00 0.00 O
|
| 607 |
+
ATOM 606 OE2 GLU A 39 -10.251 14.065 -3.337 1.00 0.00 O
|
| 608 |
+
ATOM 607 H GLU A 39 -9.303 11.788 -7.704 1.00 0.00 H
|
| 609 |
+
ATOM 608 HA GLU A 39 -7.048 12.540 -6.597 1.00 0.00 H
|
| 610 |
+
ATOM 609 HB2 GLU A 39 -9.270 11.304 -5.368 1.00 0.00 H
|
| 611 |
+
ATOM 610 HB3 GLU A 39 -8.097 11.948 -4.567 1.00 0.00 H
|
| 612 |
+
ATOM 611 HG2 GLU A 39 -8.694 14.067 -5.238 1.00 0.00 H
|
| 613 |
+
ATOM 612 HG3 GLU A 39 -9.696 13.510 -6.296 1.00 0.00 H
|
| 614 |
+
ATOM 613 N VAL A 40 -7.522 9.406 -6.879 1.00 0.00 N
|
| 615 |
+
ATOM 614 CA VAL A 40 -6.861 8.107 -6.845 1.00 0.00 C
|
| 616 |
+
ATOM 615 C VAL A 40 -5.667 8.132 -7.791 1.00 0.00 C
|
| 617 |
+
ATOM 616 O VAL A 40 -4.592 7.628 -7.473 1.00 0.00 O
|
| 618 |
+
ATOM 617 CB VAL A 40 -7.814 6.958 -7.245 1.00 0.00 C
|
| 619 |
+
ATOM 618 CG1 VAL A 40 -7.070 5.630 -7.289 1.00 0.00 C
|
| 620 |
+
ATOM 619 CG2 VAL A 40 -8.992 6.874 -6.283 1.00 0.00 C
|
| 621 |
+
ATOM 620 H VAL A 40 -8.321 9.393 -7.196 1.00 0.00 H
|
| 622 |
+
ATOM 621 HA VAL A 40 -6.572 7.942 -5.934 1.00 0.00 H
|
| 623 |
+
ATOM 622 HB VAL A 40 -8.156 7.147 -8.133 1.00 0.00 H
|
| 624 |
+
ATOM 623 HG11 VAL A 40 -7.684 4.923 -7.541 1.00 0.00 H
|
| 625 |
+
ATOM 624 HG12 VAL A 40 -6.353 5.682 -7.940 1.00 0.00 H
|
| 626 |
+
ATOM 625 HG13 VAL A 40 -6.699 5.438 -6.414 1.00 0.00 H
|
| 627 |
+
ATOM 626 HG21 VAL A 40 -9.577 6.148 -6.550 1.00 0.00 H
|
| 628 |
+
ATOM 627 HG22 VAL A 40 -8.665 6.711 -5.384 1.00 0.00 H
|
| 629 |
+
ATOM 628 HG23 VAL A 40 -9.485 7.709 -6.301 1.00 0.00 H
|
| 630 |
+
ATOM 629 N ASP A 41 -5.869 8.742 -8.955 1.00 0.00 N
|
| 631 |
+
ATOM 630 CA ASP A 41 -4.806 8.873 -9.941 1.00 0.00 C
|
| 632 |
+
ATOM 631 C ASP A 41 -3.720 9.772 -9.376 1.00 0.00 C
|
| 633 |
+
ATOM 632 O ASP A 41 -2.536 9.463 -9.472 1.00 0.00 O
|
| 634 |
+
ATOM 633 CB ASP A 41 -5.342 9.452 -11.251 1.00 0.00 C
|
| 635 |
+
ATOM 634 CG ASP A 41 -4.354 9.305 -12.388 1.00 0.00 C
|
| 636 |
+
ATOM 635 OD1 ASP A 41 -4.043 8.157 -12.761 1.00 0.00 O
|
| 637 |
+
ATOM 636 OD2 ASP A 41 -3.894 10.337 -12.927 1.00 0.00 O
|
| 638 |
+
ATOM 637 H ASP A 41 -6.620 9.088 -9.193 1.00 0.00 H
|
| 639 |
+
ATOM 638 HA ASP A 41 -4.441 7.995 -10.133 1.00 0.00 H
|
| 640 |
+
ATOM 639 HB2 ASP A 41 -6.171 9.005 -11.485 1.00 0.00 H
|
| 641 |
+
ATOM 640 HB3 ASP A 41 -5.551 10.391 -11.126 1.00 0.00 H
|
| 642 |
+
ATOM 641 N GLU A 42 -4.152 10.878 -8.761 1.00 0.00 N
|
| 643 |
+
ATOM 642 CA GLU A 42 -3.242 11.833 -8.135 1.00 0.00 C
|
| 644 |
+
ATOM 643 C GLU A 42 -2.325 11.107 -7.166 1.00 0.00 C
|
| 645 |
+
ATOM 644 O GLU A 42 -1.120 11.367 -7.112 1.00 0.00 O
|
| 646 |
+
ATOM 645 CB GLU A 42 -4.033 12.917 -7.387 1.00 0.00 C
|
| 647 |
+
ATOM 646 CG GLU A 42 -3.193 13.720 -6.409 1.00 0.00 C
|
| 648 |
+
ATOM 647 CD GLU A 42 -4.021 14.599 -5.498 1.00 0.00 C
|
| 649 |
+
ATOM 648 OE1 GLU A 42 -4.490 14.115 -4.449 1.00 0.00 O
|
| 650 |
+
ATOM 649 OE2 GLU A 42 -4.195 15.796 -5.817 1.00 0.00 O
|
| 651 |
+
ATOM 650 H GLU A 42 -4.982 11.092 -8.697 1.00 0.00 H
|
| 652 |
+
ATOM 651 HA GLU A 42 -2.711 12.257 -8.827 1.00 0.00 H
|
| 653 |
+
ATOM 652 HB2 GLU A 42 -4.429 13.522 -8.034 1.00 0.00 H
|
| 654 |
+
ATOM 653 HB3 GLU A 42 -4.764 12.499 -6.906 1.00 0.00 H
|
| 655 |
+
ATOM 654 HG2 GLU A 42 -2.664 13.111 -5.869 1.00 0.00 H
|
| 656 |
+
ATOM 655 HG3 GLU A 42 -2.570 14.274 -6.905 1.00 0.00 H
|
| 657 |
+
ATOM 656 N MET A 43 -2.913 10.178 -6.425 1.00 0.00 N
|
| 658 |
+
ATOM 657 CA MET A 43 -2.181 9.382 -5.460 1.00 0.00 C
|
| 659 |
+
ATOM 658 C MET A 43 -1.000 8.697 -6.112 1.00 0.00 C
|
| 660 |
+
ATOM 659 O MET A 43 0.121 8.798 -5.623 1.00 0.00 O
|
| 661 |
+
ATOM 660 CB MET A 43 -3.086 8.330 -4.826 1.00 0.00 C
|
| 662 |
+
ATOM 661 CG MET A 43 -4.050 8.900 -3.813 1.00 0.00 C
|
| 663 |
+
ATOM 662 SD MET A 43 -4.839 7.635 -2.802 1.00 0.00 S
|
| 664 |
+
ATOM 663 CE MET A 43 -3.411 6.888 -2.025 1.00 0.00 C
|
| 665 |
+
ATOM 664 H MET A 43 -3.752 9.993 -6.470 1.00 0.00 H
|
| 666 |
+
ATOM 665 HA MET A 43 -1.859 9.983 -4.770 1.00 0.00 H
|
| 667 |
+
ATOM 666 HB2 MET A 43 -3.589 7.882 -5.524 1.00 0.00 H
|
| 668 |
+
ATOM 667 HB3 MET A 43 -2.536 7.657 -4.396 1.00 0.00 H
|
| 669 |
+
ATOM 668 HG2 MET A 43 -3.576 9.519 -3.236 1.00 0.00 H
|
| 670 |
+
ATOM 669 HG3 MET A 43 -4.733 9.410 -4.276 1.00 0.00 H
|
| 671 |
+
ATOM 670 HE1 MET A 43 -3.699 6.172 -1.438 1.00 0.00 H
|
| 672 |
+
ATOM 671 HE2 MET A 43 -2.822 6.529 -2.707 1.00 0.00 H
|
| 673 |
+
ATOM 672 HE3 MET A 43 -2.936 7.558 -1.508 1.00 0.00 H
|
| 674 |
+
ATOM 673 N ILE A 44 -1.237 8.010 -7.217 1.00 0.00 N
|
| 675 |
+
ATOM 674 CA ILE A 44 -0.159 7.310 -7.887 1.00 0.00 C
|
| 676 |
+
ATOM 675 C ILE A 44 0.720 8.278 -8.663 1.00 0.00 C
|
| 677 |
+
ATOM 676 O ILE A 44 1.876 7.982 -8.930 1.00 0.00 O
|
| 678 |
+
ATOM 677 CB ILE A 44 -0.655 6.187 -8.811 1.00 0.00 C
|
| 679 |
+
ATOM 678 CG1 ILE A 44 -1.961 5.605 -8.279 1.00 0.00 C
|
| 680 |
+
ATOM 679 CG2 ILE A 44 0.401 5.091 -8.883 1.00 0.00 C
|
| 681 |
+
ATOM 680 CD1 ILE A 44 -2.009 4.098 -8.333 1.00 0.00 C
|
| 682 |
+
ATOM 681 H ILE A 44 -2.008 7.937 -7.592 1.00 0.00 H
|
| 683 |
+
ATOM 682 HA ILE A 44 0.367 6.891 -7.188 1.00 0.00 H
|
| 684 |
+
ATOM 683 HB ILE A 44 -0.812 6.550 -9.697 1.00 0.00 H
|
| 685 |
+
ATOM 684 HG12 ILE A 44 -2.086 5.894 -7.361 1.00 0.00 H
|
| 686 |
+
ATOM 685 HG13 ILE A 44 -2.701 5.964 -8.793 1.00 0.00 H
|
| 687 |
+
ATOM 686 HG21 ILE A 44 0.091 4.380 -9.466 1.00 0.00 H
|
| 688 |
+
ATOM 687 HG22 ILE A 44 1.227 5.459 -9.234 1.00 0.00 H
|
| 689 |
+
ATOM 688 HG23 ILE A 44 0.559 4.735 -7.995 1.00 0.00 H
|
| 690 |
+
ATOM 689 HD11 ILE A 44 -2.859 3.788 -7.983 1.00 0.00 H
|
| 691 |
+
ATOM 690 HD12 ILE A 44 -1.911 3.804 -9.252 1.00 0.00 H
|
| 692 |
+
ATOM 691 HD13 ILE A 44 -1.287 3.732 -7.798 1.00 0.00 H
|
| 693 |
+
ATOM 692 N ARG A 45 0.181 9.443 -9.011 1.00 0.00 N
|
| 694 |
+
ATOM 693 CA ARG A 45 0.963 10.446 -9.723 1.00 0.00 C
|
| 695 |
+
ATOM 694 C ARG A 45 2.087 10.943 -8.822 1.00 0.00 C
|
| 696 |
+
ATOM 695 O ARG A 45 3.200 11.206 -9.283 1.00 0.00 O
|
| 697 |
+
ATOM 696 CB ARG A 45 0.092 11.620 -10.176 1.00 0.00 C
|
| 698 |
+
ATOM 697 CG ARG A 45 -0.866 11.270 -11.304 1.00 0.00 C
|
| 699 |
+
ATOM 698 CD ARG A 45 -1.416 12.514 -11.991 1.00 0.00 C
|
| 700 |
+
ATOM 699 NE ARG A 45 -2.176 13.378 -11.080 1.00 0.00 N
|
| 701 |
+
ATOM 700 CZ ARG A 45 -3.499 13.561 -11.152 1.00 0.00 C
|
| 702 |
+
ATOM 701 NH1 ARG A 45 -4.231 12.830 -11.985 1.00 0.00 N
|
| 703 |
+
ATOM 702 NH2 ARG A 45 -4.102 14.437 -10.354 1.00 0.00 N
|
| 704 |
+
ATOM 703 H ARG A 45 -0.632 9.671 -8.845 1.00 0.00 H
|
| 705 |
+
ATOM 704 HA ARG A 45 1.336 10.035 -10.518 1.00 0.00 H
|
| 706 |
+
ATOM 705 HB2 ARG A 45 -0.418 11.945 -9.418 1.00 0.00 H
|
| 707 |
+
ATOM 706 HB3 ARG A 45 0.667 12.347 -10.464 1.00 0.00 H
|
| 708 |
+
ATOM 707 HG2 ARG A 45 -0.408 10.717 -11.956 1.00 0.00 H
|
| 709 |
+
ATOM 708 HG3 ARG A 45 -1.601 10.744 -10.952 1.00 0.00 H
|
| 710 |
+
ATOM 709 HD2 ARG A 45 -0.681 13.020 -12.372 1.00 0.00 H
|
| 711 |
+
ATOM 710 HD3 ARG A 45 -1.987 12.246 -12.728 1.00 0.00 H
|
| 712 |
+
ATOM 711 HE ARG A 45 -1.744 13.792 -10.462 1.00 0.00 H
|
| 713 |
+
ATOM 712 HH11 ARG A 45 -3.855 12.236 -12.481 1.00 0.00 H
|
| 714 |
+
ATOM 713 HH12 ARG A 45 -5.081 12.950 -12.029 1.00 0.00 H
|
| 715 |
+
ATOM 714 HH21 ARG A 45 -3.641 14.890 -9.787 1.00 0.00 H
|
| 716 |
+
ATOM 715 HH22 ARG A 45 -4.953 14.550 -10.405 1.00 0.00 H
|
| 717 |
+
ATOM 716 N GLU A 46 1.790 11.065 -7.529 1.00 0.00 N
|
| 718 |
+
ATOM 717 CA GLU A 46 2.787 11.499 -6.559 1.00 0.00 C
|
| 719 |
+
ATOM 718 C GLU A 46 3.486 10.286 -5.951 1.00 0.00 C
|
| 720 |
+
ATOM 719 O GLU A 46 4.396 10.419 -5.132 1.00 0.00 O
|
| 721 |
+
ATOM 720 CB GLU A 46 2.166 12.387 -5.466 1.00 0.00 C
|
| 722 |
+
ATOM 721 CG GLU A 46 0.963 11.783 -4.748 1.00 0.00 C
|
| 723 |
+
ATOM 722 CD GLU A 46 0.255 12.799 -3.872 1.00 0.00 C
|
| 724 |
+
ATOM 723 OE1 GLU A 46 0.905 13.364 -2.973 1.00 0.00 O
|
| 725 |
+
ATOM 724 OE2 GLU A 46 -0.945 13.064 -4.094 1.00 0.00 O
|
| 726 |
+
ATOM 725 H GLU A 46 1.015 10.900 -7.195 1.00 0.00 H
|
| 727 |
+
ATOM 726 HA GLU A 46 3.446 12.039 -7.023 1.00 0.00 H
|
| 728 |
+
ATOM 727 HB2 GLU A 46 2.849 12.591 -4.808 1.00 0.00 H
|
| 729 |
+
ATOM 728 HB3 GLU A 46 1.897 13.229 -5.866 1.00 0.00 H
|
| 730 |
+
ATOM 729 HG2 GLU A 46 0.340 11.431 -5.403 1.00 0.00 H
|
| 731 |
+
ATOM 730 HG3 GLU A 46 1.254 11.035 -4.204 1.00 0.00 H
|
| 732 |
+
ATOM 731 N ALA A 47 3.050 9.101 -6.365 1.00 0.00 N
|
| 733 |
+
ATOM 732 CA ALA A 47 3.640 7.857 -5.892 1.00 0.00 C
|
| 734 |
+
ATOM 733 C ALA A 47 4.468 7.225 -7.006 1.00 0.00 C
|
| 735 |
+
ATOM 734 O ALA A 47 4.999 6.124 -6.867 1.00 0.00 O
|
| 736 |
+
ATOM 735 CB ALA A 47 2.563 6.899 -5.379 1.00 0.00 C
|
| 737 |
+
ATOM 736 H ALA A 47 2.406 8.997 -6.926 1.00 0.00 H
|
| 738 |
+
ATOM 737 HA ALA A 47 4.228 8.050 -5.145 1.00 0.00 H
|
| 739 |
+
ATOM 738 HB1 ALA A 47 2.979 6.079 -5.070 1.00 0.00 H
|
| 740 |
+
ATOM 739 HB2 ALA A 47 2.083 7.314 -4.645 1.00 0.00 H
|
| 741 |
+
ATOM 740 HB3 ALA A 47 1.942 6.695 -6.096 1.00 0.00 H
|
| 742 |
+
ATOM 741 N ASP A 48 4.582 7.957 -8.108 1.00 0.00 N
|
| 743 |
+
ATOM 742 CA ASP A 48 5.335 7.508 -9.270 1.00 0.00 C
|
| 744 |
+
ATOM 743 C ASP A 48 6.526 8.430 -9.498 1.00 0.00 C
|
| 745 |
+
ATOM 744 O ASP A 48 6.369 9.647 -9.606 1.00 0.00 O
|
| 746 |
+
ATOM 745 CB ASP A 48 4.432 7.493 -10.505 1.00 0.00 C
|
| 747 |
+
ATOM 746 CG ASP A 48 5.100 6.887 -11.719 1.00 0.00 C
|
| 748 |
+
ATOM 747 OD1 ASP A 48 5.659 5.776 -11.607 1.00 0.00 O
|
| 749 |
+
ATOM 748 OD2 ASP A 48 5.048 7.502 -12.801 1.00 0.00 O
|
| 750 |
+
ATOM 749 H ASP A 48 4.222 8.732 -8.202 1.00 0.00 H
|
| 751 |
+
ATOM 750 HA ASP A 48 5.659 6.608 -9.112 1.00 0.00 H
|
| 752 |
+
ATOM 751 HB2 ASP A 48 3.625 6.994 -10.303 1.00 0.00 H
|
| 753 |
+
ATOM 752 HB3 ASP A 48 4.160 8.401 -10.711 1.00 0.00 H
|
| 754 |
+
ATOM 753 N ILE A 49 7.709 7.848 -9.564 1.00 0.00 N
|
| 755 |
+
ATOM 754 CA ILE A 49 8.933 8.610 -9.757 1.00 0.00 C
|
| 756 |
+
ATOM 755 C ILE A 49 9.654 8.165 -11.028 1.00 0.00 C
|
| 757 |
+
ATOM 756 O ILE A 49 10.372 8.947 -11.656 1.00 0.00 O
|
| 758 |
+
ATOM 757 CB ILE A 49 9.885 8.444 -8.546 1.00 0.00 C
|
| 759 |
+
ATOM 758 CG1 ILE A 49 9.126 8.658 -7.234 1.00 0.00 C
|
| 760 |
+
ATOM 759 CG2 ILE A 49 11.056 9.412 -8.641 1.00 0.00 C
|
| 761 |
+
ATOM 760 CD1 ILE A 49 9.133 7.447 -6.324 1.00 0.00 C
|
| 762 |
+
ATOM 761 H ILE A 49 7.828 6.999 -9.498 1.00 0.00 H
|
| 763 |
+
ATOM 762 HA ILE A 49 8.685 9.544 -9.840 1.00 0.00 H
|
| 764 |
+
ATOM 763 HB ILE A 49 10.235 7.539 -8.559 1.00 0.00 H
|
| 765 |
+
ATOM 764 HG12 ILE A 49 9.517 9.410 -6.762 1.00 0.00 H
|
| 766 |
+
ATOM 765 HG13 ILE A 49 8.208 8.896 -7.436 1.00 0.00 H
|
| 767 |
+
ATOM 766 HG21 ILE A 49 11.638 9.292 -7.875 1.00 0.00 H
|
| 768 |
+
ATOM 767 HG22 ILE A 49 11.554 9.239 -9.455 1.00 0.00 H
|
| 769 |
+
ATOM 768 HG23 ILE A 49 10.723 10.323 -8.654 1.00 0.00 H
|
| 770 |
+
ATOM 769 HD11 ILE A 49 8.638 7.648 -5.514 1.00 0.00 H
|
| 771 |
+
ATOM 770 HD12 ILE A 49 8.718 6.698 -6.779 1.00 0.00 H
|
| 772 |
+
ATOM 771 HD13 ILE A 49 10.048 7.219 -6.095 1.00 0.00 H
|
| 773 |
+
ATOM 772 N ASP A 50 9.443 6.912 -11.416 1.00 0.00 N
|
| 774 |
+
ATOM 773 CA ASP A 50 10.086 6.365 -12.607 1.00 0.00 C
|
| 775 |
+
ATOM 774 C ASP A 50 9.376 6.831 -13.878 1.00 0.00 C
|
| 776 |
+
ATOM 775 O ASP A 50 9.886 6.647 -14.981 1.00 0.00 O
|
| 777 |
+
ATOM 776 CB ASP A 50 10.145 4.828 -12.547 1.00 0.00 C
|
| 778 |
+
ATOM 777 CG ASP A 50 8.885 4.151 -13.056 1.00 0.00 C
|
| 779 |
+
ATOM 778 OD1 ASP A 50 7.799 4.394 -12.486 1.00 0.00 O
|
| 780 |
+
ATOM 779 OD2 ASP A 50 8.981 3.349 -14.006 1.00 0.00 O
|
| 781 |
+
ATOM 780 H ASP A 50 8.929 6.360 -11.002 1.00 0.00 H
|
| 782 |
+
ATOM 781 HA ASP A 50 10.996 6.700 -12.632 1.00 0.00 H
|
| 783 |
+
ATOM 782 HB2 ASP A 50 10.902 4.520 -13.070 1.00 0.00 H
|
| 784 |
+
ATOM 783 HB3 ASP A 50 10.303 4.553 -11.630 1.00 0.00 H
|
| 785 |
+
ATOM 784 N GLY A 51 8.210 7.449 -13.713 1.00 0.00 N
|
| 786 |
+
ATOM 785 CA GLY A 51 7.463 7.940 -14.855 1.00 0.00 C
|
| 787 |
+
ATOM 786 C GLY A 51 6.814 6.825 -15.642 1.00 0.00 C
|
| 788 |
+
ATOM 787 O GLY A 51 7.131 6.612 -16.813 1.00 0.00 O
|
| 789 |
+
ATOM 788 H GLY A 51 7.839 7.591 -12.950 1.00 0.00 H
|
| 790 |
+
ATOM 789 HA2 GLY A 51 6.780 8.557 -14.550 1.00 0.00 H
|
| 791 |
+
ATOM 790 HA3 GLY A 51 8.057 8.439 -15.437 1.00 0.00 H
|
| 792 |
+
ATOM 791 N ASP A 52 5.911 6.109 -14.998 1.00 0.00 N
|
| 793 |
+
ATOM 792 CA ASP A 52 5.212 5.007 -15.649 1.00 0.00 C
|
| 794 |
+
ATOM 793 C ASP A 52 3.717 5.056 -15.342 1.00 0.00 C
|
| 795 |
+
ATOM 794 O ASP A 52 2.913 4.440 -16.040 1.00 0.00 O
|
| 796 |
+
ATOM 795 CB ASP A 52 5.815 3.655 -15.234 1.00 0.00 C
|
| 797 |
+
ATOM 796 CG ASP A 52 5.111 3.014 -14.052 1.00 0.00 C
|
| 798 |
+
ATOM 797 OD1 ASP A 52 5.457 3.351 -12.894 1.00 0.00 O
|
| 799 |
+
ATOM 798 OD2 ASP A 52 4.213 2.176 -14.272 1.00 0.00 O
|
| 800 |
+
ATOM 799 H ASP A 52 5.684 6.242 -14.179 1.00 0.00 H
|
| 801 |
+
ATOM 800 HA ASP A 52 5.324 5.103 -16.608 1.00 0.00 H
|
| 802 |
+
ATOM 801 HB2 ASP A 52 5.780 3.048 -15.990 1.00 0.00 H
|
| 803 |
+
ATOM 802 HB3 ASP A 52 6.751 3.781 -15.014 1.00 0.00 H
|
| 804 |
+
ATOM 803 N GLY A 53 3.350 5.803 -14.305 1.00 0.00 N
|
| 805 |
+
ATOM 804 CA GLY A 53 1.951 5.930 -13.935 1.00 0.00 C
|
| 806 |
+
ATOM 805 C GLY A 53 1.531 4.970 -12.839 1.00 0.00 C
|
| 807 |
+
ATOM 806 O GLY A 53 0.472 5.135 -12.240 1.00 0.00 O
|
| 808 |
+
ATOM 807 H GLY A 53 3.896 6.242 -13.806 1.00 0.00 H
|
| 809 |
+
ATOM 808 HA2 GLY A 53 1.782 6.839 -13.642 1.00 0.00 H
|
| 810 |
+
ATOM 809 HA3 GLY A 53 1.400 5.777 -14.719 1.00 0.00 H
|
| 811 |
+
ATOM 810 N GLN A 54 2.351 3.964 -12.577 1.00 0.00 N
|
| 812 |
+
ATOM 811 CA GLN A 54 2.045 2.983 -11.547 1.00 0.00 C
|
| 813 |
+
ATOM 812 C GLN A 54 3.117 2.988 -10.466 1.00 0.00 C
|
| 814 |
+
ATOM 813 O GLN A 54 4.170 3.609 -10.623 1.00 0.00 O
|
| 815 |
+
ATOM 814 CB GLN A 54 1.941 1.585 -12.159 1.00 0.00 C
|
| 816 |
+
ATOM 815 CG GLN A 54 0.682 1.364 -12.984 1.00 0.00 C
|
| 817 |
+
ATOM 816 CD GLN A 54 0.771 0.135 -13.872 1.00 0.00 C
|
| 818 |
+
ATOM 817 OE1 GLN A 54 -0.207 -0.596 -14.040 1.00 0.00 O
|
| 819 |
+
ATOM 818 NE2 GLN A 54 1.937 -0.090 -14.461 1.00 0.00 N
|
| 820 |
+
ATOM 819 H GLN A 54 3.095 3.830 -12.987 1.00 0.00 H
|
| 821 |
+
ATOM 820 HA GLN A 54 1.194 3.221 -11.147 1.00 0.00 H
|
| 822 |
+
ATOM 821 HB2 GLN A 54 2.716 1.429 -12.721 1.00 0.00 H
|
| 823 |
+
ATOM 822 HB3 GLN A 54 1.970 0.927 -11.447 1.00 0.00 H
|
| 824 |
+
ATOM 823 HG2 GLN A 54 -0.079 1.274 -12.389 1.00 0.00 H
|
| 825 |
+
ATOM 824 HG3 GLN A 54 0.520 2.146 -13.535 1.00 0.00 H
|
| 826 |
+
ATOM 825 HE21 GLN A 54 2.599 0.441 -14.321 1.00 0.00 H
|
| 827 |
+
ATOM 826 HE22 GLN A 54 2.032 -0.767 -14.983 1.00 0.00 H
|
| 828 |
+
ATOM 827 N VAL A 55 2.844 2.301 -9.365 1.00 0.00 N
|
| 829 |
+
ATOM 828 CA VAL A 55 3.800 2.214 -8.273 1.00 0.00 C
|
| 830 |
+
ATOM 829 C VAL A 55 4.435 0.824 -8.248 1.00 0.00 C
|
| 831 |
+
ATOM 830 O VAL A 55 3.755 -0.184 -8.045 1.00 0.00 O
|
| 832 |
+
ATOM 831 CB VAL A 55 3.157 2.534 -6.888 1.00 0.00 C
|
| 833 |
+
ATOM 832 CG1 VAL A 55 2.666 3.965 -6.834 1.00 0.00 C
|
| 834 |
+
ATOM 833 CG2 VAL A 55 2.011 1.601 -6.568 1.00 0.00 C
|
| 835 |
+
ATOM 834 H VAL A 55 2.108 1.877 -9.231 1.00 0.00 H
|
| 836 |
+
ATOM 835 HA VAL A 55 4.482 2.886 -8.432 1.00 0.00 H
|
| 837 |
+
ATOM 836 HB VAL A 55 3.852 2.406 -6.224 1.00 0.00 H
|
| 838 |
+
ATOM 837 HG11 VAL A 55 2.271 4.139 -5.965 1.00 0.00 H
|
| 839 |
+
ATOM 838 HG12 VAL A 55 3.412 4.569 -6.977 1.00 0.00 H
|
| 840 |
+
ATOM 839 HG13 VAL A 55 2.000 4.105 -7.525 1.00 0.00 H
|
| 841 |
+
ATOM 840 HG21 VAL A 55 1.639 1.831 -5.702 1.00 0.00 H
|
| 842 |
+
ATOM 841 HG22 VAL A 55 1.324 1.686 -7.248 1.00 0.00 H
|
| 843 |
+
ATOM 842 HG23 VAL A 55 2.334 0.687 -6.548 1.00 0.00 H
|
| 844 |
+
ATOM 843 N ASN A 56 5.731 0.756 -8.522 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA ASN A 56 6.429 -0.522 -8.496 1.00 0.00 C
|
| 846 |
+
ATOM 845 C ASN A 56 7.022 -0.745 -7.111 1.00 0.00 C
|
| 847 |
+
ATOM 846 O ASN A 56 6.831 0.084 -6.222 1.00 0.00 O
|
| 848 |
+
ATOM 847 CB ASN A 56 7.495 -0.622 -9.607 1.00 0.00 C
|
| 849 |
+
ATOM 848 CG ASN A 56 8.654 0.356 -9.473 1.00 0.00 C
|
| 850 |
+
ATOM 849 OD1 ASN A 56 9.164 0.605 -8.385 1.00 0.00 O
|
| 851 |
+
ATOM 850 ND2 ASN A 56 9.084 0.912 -10.597 1.00 0.00 N
|
| 852 |
+
ATOM 851 H ASN A 56 6.222 1.433 -8.724 1.00 0.00 H
|
| 853 |
+
ATOM 852 HA ASN A 56 5.791 -1.229 -8.678 1.00 0.00 H
|
| 854 |
+
ATOM 853 HB2 ASN A 56 7.850 -1.525 -9.616 1.00 0.00 H
|
| 855 |
+
ATOM 854 HB3 ASN A 56 7.065 -0.478 -10.464 1.00 0.00 H
|
| 856 |
+
ATOM 855 HD21 ASN A 56 9.741 1.467 -10.578 1.00 0.00 H
|
| 857 |
+
ATOM 856 HD22 ASN A 56 8.706 0.718 -11.345 1.00 0.00 H
|
| 858 |
+
ATOM 857 N TYR A 57 7.736 -1.849 -6.933 1.00 0.00 N
|
| 859 |
+
ATOM 858 CA TYR A 57 8.329 -2.183 -5.641 1.00 0.00 C
|
| 860 |
+
ATOM 859 C TYR A 57 9.197 -1.043 -5.096 1.00 0.00 C
|
| 861 |
+
ATOM 860 O TYR A 57 8.962 -0.546 -3.996 1.00 0.00 O
|
| 862 |
+
ATOM 861 CB TYR A 57 9.163 -3.459 -5.760 1.00 0.00 C
|
| 863 |
+
ATOM 862 CG TYR A 57 9.516 -4.082 -4.430 1.00 0.00 C
|
| 864 |
+
ATOM 863 CD1 TYR A 57 8.592 -4.853 -3.737 1.00 0.00 C
|
| 865 |
+
ATOM 864 CD2 TYR A 57 10.774 -3.900 -3.867 1.00 0.00 C
|
| 866 |
+
ATOM 865 CE1 TYR A 57 8.909 -5.425 -2.521 1.00 0.00 C
|
| 867 |
+
ATOM 866 CE2 TYR A 57 11.100 -4.470 -2.652 1.00 0.00 C
|
| 868 |
+
ATOM 867 CZ TYR A 57 10.165 -5.231 -1.984 1.00 0.00 C
|
| 869 |
+
ATOM 868 OH TYR A 57 10.485 -5.800 -0.772 1.00 0.00 O
|
| 870 |
+
ATOM 869 H TYR A 57 7.891 -2.424 -7.553 1.00 0.00 H
|
| 871 |
+
ATOM 870 HA TYR A 57 7.602 -2.325 -5.015 1.00 0.00 H
|
| 872 |
+
ATOM 871 HB2 TYR A 57 8.674 -4.107 -6.292 1.00 0.00 H
|
| 873 |
+
ATOM 872 HB3 TYR A 57 9.981 -3.257 -6.241 1.00 0.00 H
|
| 874 |
+
ATOM 873 HD1 TYR A 57 7.745 -4.986 -4.098 1.00 0.00 H
|
| 875 |
+
ATOM 874 HD2 TYR A 57 11.406 -3.386 -4.316 1.00 0.00 H
|
| 876 |
+
ATOM 875 HE1 TYR A 57 8.280 -5.938 -2.067 1.00 0.00 H
|
| 877 |
+
ATOM 876 HE2 TYR A 57 11.945 -4.341 -2.287 1.00 0.00 H
|
| 878 |
+
ATOM 877 HH TYR A 57 9.819 -5.764 -0.261 1.00 0.00 H
|
| 879 |
+
ATOM 878 N GLU A 58 10.189 -0.636 -5.875 1.00 0.00 N
|
| 880 |
+
ATOM 879 CA GLU A 58 11.108 0.432 -5.484 1.00 0.00 C
|
| 881 |
+
ATOM 880 C GLU A 58 10.367 1.731 -5.172 1.00 0.00 C
|
| 882 |
+
ATOM 881 O GLU A 58 10.624 2.368 -4.148 1.00 0.00 O
|
| 883 |
+
ATOM 882 CB GLU A 58 12.137 0.674 -6.594 1.00 0.00 C
|
| 884 |
+
ATOM 883 CG GLU A 58 13.308 -0.301 -6.583 1.00 0.00 C
|
| 885 |
+
ATOM 884 CD GLU A 58 12.876 -1.756 -6.559 1.00 0.00 C
|
| 886 |
+
ATOM 885 OE1 GLU A 58 11.984 -2.133 -7.351 1.00 0.00 O
|
| 887 |
+
ATOM 886 OE2 GLU A 58 13.430 -2.528 -5.750 1.00 0.00 O
|
| 888 |
+
ATOM 887 H GLU A 58 10.352 -0.971 -6.650 1.00 0.00 H
|
| 889 |
+
ATOM 888 HA GLU A 58 11.562 0.147 -4.676 1.00 0.00 H
|
| 890 |
+
ATOM 889 HB2 GLU A 58 11.690 0.618 -7.453 1.00 0.00 H
|
| 891 |
+
ATOM 890 HB3 GLU A 58 12.480 1.577 -6.511 1.00 0.00 H
|
| 892 |
+
ATOM 891 HG2 GLU A 58 13.857 -0.146 -7.367 1.00 0.00 H
|
| 893 |
+
ATOM 892 HG3 GLU A 58 13.863 -0.122 -5.808 1.00 0.00 H
|
| 894 |
+
ATOM 893 N GLU A 59 9.445 2.115 -6.050 1.00 0.00 N
|
| 895 |
+
ATOM 894 CA GLU A 59 8.673 3.343 -5.867 1.00 0.00 C
|
| 896 |
+
ATOM 895 C GLU A 59 7.847 3.269 -4.588 1.00 0.00 C
|
| 897 |
+
ATOM 896 O GLU A 59 7.789 4.227 -3.820 1.00 0.00 O
|
| 898 |
+
ATOM 897 CB GLU A 59 7.763 3.586 -7.075 1.00 0.00 C
|
| 899 |
+
ATOM 898 CG GLU A 59 8.519 3.619 -8.393 1.00 0.00 C
|
| 900 |
+
ATOM 899 CD GLU A 59 7.684 4.123 -9.546 1.00 0.00 C
|
| 901 |
+
ATOM 900 OE1 GLU A 59 6.905 3.340 -10.137 1.00 0.00 O
|
| 902 |
+
ATOM 901 OE2 GLU A 59 7.809 5.300 -9.897 1.00 0.00 O
|
| 903 |
+
ATOM 902 H GLU A 59 9.250 1.676 -6.763 1.00 0.00 H
|
| 904 |
+
ATOM 903 HA GLU A 59 9.292 4.086 -5.791 1.00 0.00 H
|
| 905 |
+
ATOM 904 HB2 GLU A 59 7.090 2.888 -7.112 1.00 0.00 H
|
| 906 |
+
ATOM 905 HB3 GLU A 59 7.294 4.427 -6.956 1.00 0.00 H
|
| 907 |
+
ATOM 906 HG2 GLU A 59 9.301 4.185 -8.296 1.00 0.00 H
|
| 908 |
+
ATOM 907 HG3 GLU A 59 8.838 2.726 -8.598 1.00 0.00 H
|
| 909 |
+
ATOM 908 N PHE A 60 7.233 2.115 -4.364 1.00 0.00 N
|
| 910 |
+
ATOM 909 CA PHE A 60 6.416 1.879 -3.179 1.00 0.00 C
|
| 911 |
+
ATOM 910 C PHE A 60 7.255 2.066 -1.917 1.00 0.00 C
|
| 912 |
+
ATOM 911 O PHE A 60 6.839 2.727 -0.965 1.00 0.00 O
|
| 913 |
+
ATOM 912 CB PHE A 60 5.858 0.454 -3.230 1.00 0.00 C
|
| 914 |
+
ATOM 913 CG PHE A 60 4.596 0.249 -2.445 1.00 0.00 C
|
| 915 |
+
ATOM 914 CD1 PHE A 60 3.412 0.846 -2.844 1.00 0.00 C
|
| 916 |
+
ATOM 915 CD2 PHE A 60 4.592 -0.556 -1.319 1.00 0.00 C
|
| 917 |
+
ATOM 916 CE1 PHE A 60 2.247 0.647 -2.130 1.00 0.00 C
|
| 918 |
+
ATOM 917 CE2 PHE A 60 3.430 -0.760 -0.602 1.00 0.00 C
|
| 919 |
+
ATOM 918 CZ PHE A 60 2.255 -0.157 -1.008 1.00 0.00 C
|
| 920 |
+
ATOM 919 H PHE A 60 7.278 1.442 -4.897 1.00 0.00 H
|
| 921 |
+
ATOM 920 HA PHE A 60 5.683 2.514 -3.160 1.00 0.00 H
|
| 922 |
+
ATOM 921 HB2 PHE A 60 5.691 0.218 -4.156 1.00 0.00 H
|
| 923 |
+
ATOM 922 HB3 PHE A 60 6.534 -0.158 -2.899 1.00 0.00 H
|
| 924 |
+
ATOM 923 HD1 PHE A 60 3.401 1.387 -3.601 1.00 0.00 H
|
| 925 |
+
ATOM 924 HD2 PHE A 60 5.381 -0.964 -1.042 1.00 0.00 H
|
| 926 |
+
ATOM 925 HE1 PHE A 60 1.457 1.054 -2.405 1.00 0.00 H
|
| 927 |
+
ATOM 926 HE2 PHE A 60 3.438 -1.303 0.153 1.00 0.00 H
|
| 928 |
+
ATOM 927 HZ PHE A 60 1.471 -0.293 -0.526 1.00 0.00 H
|
| 929 |
+
ATOM 928 N VAL A 61 8.452 1.492 -1.938 1.00 0.00 N
|
| 930 |
+
ATOM 929 CA VAL A 61 9.371 1.572 -0.814 1.00 0.00 C
|
| 931 |
+
ATOM 930 C VAL A 61 9.821 3.008 -0.554 1.00 0.00 C
|
| 932 |
+
ATOM 931 O VAL A 61 9.741 3.493 0.575 1.00 0.00 O
|
| 933 |
+
ATOM 932 CB VAL A 61 10.615 0.687 -1.048 1.00 0.00 C
|
| 934 |
+
ATOM 933 CG1 VAL A 61 11.666 0.923 0.027 1.00 0.00 C
|
| 935 |
+
ATOM 934 CG2 VAL A 61 10.222 -0.780 -1.096 1.00 0.00 C
|
| 936 |
+
ATOM 935 H VAL A 61 8.754 1.044 -2.607 1.00 0.00 H
|
| 937 |
+
ATOM 936 HA VAL A 61 8.889 1.250 -0.037 1.00 0.00 H
|
| 938 |
+
ATOM 937 HB VAL A 61 11.001 0.933 -1.903 1.00 0.00 H
|
| 939 |
+
ATOM 938 HG11 VAL A 61 12.435 0.357 -0.142 1.00 0.00 H
|
| 940 |
+
ATOM 939 HG12 VAL A 61 11.940 1.853 0.013 1.00 0.00 H
|
| 941 |
+
ATOM 940 HG13 VAL A 61 11.293 0.710 0.897 1.00 0.00 H
|
| 942 |
+
ATOM 941 HG21 VAL A 61 11.013 -1.322 -1.243 1.00 0.00 H
|
| 943 |
+
ATOM 942 HG22 VAL A 61 9.809 -1.032 -0.255 1.00 0.00 H
|
| 944 |
+
ATOM 943 HG23 VAL A 61 9.593 -0.923 -1.820 1.00 0.00 H
|
| 945 |
+
ATOM 944 N GLN A 62 10.268 3.691 -1.602 1.00 0.00 N
|
| 946 |
+
ATOM 945 CA GLN A 62 10.760 5.061 -1.471 1.00 0.00 C
|
| 947 |
+
ATOM 946 C GLN A 62 9.655 6.043 -1.087 1.00 0.00 C
|
| 948 |
+
ATOM 947 O GLN A 62 9.883 6.958 -0.296 1.00 0.00 O
|
| 949 |
+
ATOM 948 CB GLN A 62 11.435 5.513 -2.769 1.00 0.00 C
|
| 950 |
+
ATOM 949 CG GLN A 62 11.992 6.927 -2.704 1.00 0.00 C
|
| 951 |
+
ATOM 950 CD GLN A 62 12.804 7.298 -3.926 1.00 0.00 C
|
| 952 |
+
ATOM 951 OE1 GLN A 62 12.265 7.784 -4.921 1.00 0.00 O
|
| 953 |
+
ATOM 952 NE2 GLN A 62 14.108 7.078 -3.861 1.00 0.00 N
|
| 954 |
+
ATOM 953 H GLN A 62 10.295 3.379 -2.403 1.00 0.00 H
|
| 955 |
+
ATOM 954 HA GLN A 62 11.410 5.060 -0.751 1.00 0.00 H
|
| 956 |
+
ATOM 955 HB2 GLN A 62 12.155 4.899 -2.981 1.00 0.00 H
|
| 957 |
+
ATOM 956 HB3 GLN A 62 10.793 5.459 -3.494 1.00 0.00 H
|
| 958 |
+
ATOM 957 HG2 GLN A 62 11.259 7.554 -2.606 1.00 0.00 H
|
| 959 |
+
ATOM 958 HG3 GLN A 62 12.547 7.015 -1.914 1.00 0.00 H
|
| 960 |
+
ATOM 959 HE21 GLN A 62 14.452 6.737 -3.150 1.00 0.00 H
|
| 961 |
+
ATOM 960 HE22 GLN A 62 14.611 7.276 -4.530 1.00 0.00 H
|
| 962 |
+
ATOM 961 N MET A 63 8.464 5.862 -1.640 1.00 0.00 N
|
| 963 |
+
ATOM 962 CA MET A 63 7.359 6.766 -1.343 1.00 0.00 C
|
| 964 |
+
ATOM 963 C MET A 63 6.858 6.589 0.086 1.00 0.00 C
|
| 965 |
+
ATOM 964 O MET A 63 6.563 7.568 0.774 1.00 0.00 O
|
| 966 |
+
ATOM 965 CB MET A 63 6.204 6.565 -2.322 1.00 0.00 C
|
| 967 |
+
ATOM 966 CG MET A 63 5.240 7.742 -2.361 1.00 0.00 C
|
| 968 |
+
ATOM 967 SD MET A 63 3.573 7.304 -1.825 1.00 0.00 S
|
| 969 |
+
ATOM 968 CE MET A 63 2.671 8.782 -2.292 1.00 0.00 C
|
| 970 |
+
ATOM 969 H MET A 63 8.274 5.226 -2.187 1.00 0.00 H
|
| 971 |
+
ATOM 970 HA MET A 63 7.699 7.669 -1.439 1.00 0.00 H
|
| 972 |
+
ATOM 971 HB2 MET A 63 6.563 6.419 -3.211 1.00 0.00 H
|
| 973 |
+
ATOM 972 HB3 MET A 63 5.716 5.763 -2.078 1.00 0.00 H
|
| 974 |
+
ATOM 973 HG2 MET A 63 5.581 8.452 -1.795 1.00 0.00 H
|
| 975 |
+
ATOM 974 HG3 MET A 63 5.202 8.093 -3.264 1.00 0.00 H
|
| 976 |
+
ATOM 975 HE1 MET A 63 1.736 8.679 -2.055 1.00 0.00 H
|
| 977 |
+
ATOM 976 HE2 MET A 63 3.041 9.548 -1.825 1.00 0.00 H
|
| 978 |
+
ATOM 977 HE3 MET A 63 2.748 8.919 -3.249 1.00 0.00 H
|
| 979 |
+
ATOM 978 N MET A 64 6.756 5.344 0.531 1.00 0.00 N
|
| 980 |
+
ATOM 979 CA MET A 64 6.287 5.056 1.881 1.00 0.00 C
|
| 981 |
+
ATOM 980 C MET A 64 7.365 5.368 2.912 1.00 0.00 C
|
| 982 |
+
ATOM 981 O MET A 64 7.101 6.006 3.935 1.00 0.00 O
|
| 983 |
+
ATOM 982 CB MET A 64 5.858 3.590 2.000 1.00 0.00 C
|
| 984 |
+
ATOM 983 CG MET A 64 4.355 3.379 1.876 1.00 0.00 C
|
| 985 |
+
ATOM 984 SD MET A 64 3.731 3.682 0.214 1.00 0.00 S
|
| 986 |
+
ATOM 985 CE MET A 64 2.050 3.082 0.379 1.00 0.00 C
|
| 987 |
+
ATOM 986 H MET A 64 6.954 4.648 0.066 1.00 0.00 H
|
| 988 |
+
ATOM 987 HA MET A 64 5.520 5.624 2.057 1.00 0.00 H
|
| 989 |
+
ATOM 988 HB2 MET A 64 6.307 3.073 1.313 1.00 0.00 H
|
| 990 |
+
ATOM 989 HB3 MET A 64 6.156 3.243 2.855 1.00 0.00 H
|
| 991 |
+
ATOM 990 HG2 MET A 64 4.139 2.469 2.135 1.00 0.00 H
|
| 992 |
+
ATOM 991 HG3 MET A 64 3.899 3.967 2.498 1.00 0.00 H
|
| 993 |
+
ATOM 992 HE1 MET A 64 1.584 3.187 -0.465 1.00 0.00 H
|
| 994 |
+
ATOM 993 HE2 MET A 64 2.064 2.144 0.625 1.00 0.00 H
|
| 995 |
+
ATOM 994 HE3 MET A 64 1.591 3.590 1.066 1.00 0.00 H
|
| 996 |
+
ATOM 995 N THR A 65 8.583 4.930 2.635 1.00 0.00 N
|
| 997 |
+
ATOM 996 CA THR A 65 9.696 5.156 3.541 1.00 0.00 C
|
| 998 |
+
ATOM 997 C THR A 65 10.581 6.291 3.037 1.00 0.00 C
|
| 999 |
+
ATOM 998 O THR A 65 11.647 6.057 2.464 1.00 0.00 O
|
| 1000 |
+
ATOM 999 CB THR A 65 10.546 3.881 3.710 1.00 0.00 C
|
| 1001 |
+
ATOM 1000 OG1 THR A 65 9.834 2.742 3.197 1.00 0.00 O
|
| 1002 |
+
ATOM 1001 CG2 THR A 65 10.889 3.649 5.173 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 H THR A 65 8.787 4.496 1.921 1.00 0.00 H
|
| 1004 |
+
ATOM 1003 HA THR A 65 9.323 5.399 4.403 1.00 0.00 H
|
| 1005 |
+
ATOM 1004 HB THR A 65 11.370 3.999 3.212 1.00 0.00 H
|
| 1006 |
+
ATOM 1005 HG1 THR A 65 10.253 2.040 3.389 1.00 0.00 H
|
| 1007 |
+
ATOM 1006 HG21 THR A 65 11.423 2.843 5.257 1.00 0.00 H
|
| 1008 |
+
ATOM 1007 HG22 THR A 65 11.392 4.406 5.512 1.00 0.00 H
|
| 1009 |
+
ATOM 1008 HG23 THR A 65 10.071 3.549 5.685 1.00 0.00 H
|
| 1010 |
+
ATOM 1009 N ALA A 66 10.129 7.518 3.243 1.00 0.00 N
|
| 1011 |
+
ATOM 1010 CA ALA A 66 10.875 8.685 2.804 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 C ALA A 66 11.797 9.182 3.909 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 O ALA A 66 11.361 9.417 5.037 1.00 0.00 O
|
| 1014 |
+
ATOM 1013 CB ALA A 66 9.923 9.788 2.367 1.00 0.00 C
|
| 1015 |
+
ATOM 1014 H ALA A 66 9.387 7.697 3.638 1.00 0.00 H
|
| 1016 |
+
ATOM 1015 HA ALA A 66 11.422 8.430 2.045 1.00 0.00 H
|
| 1017 |
+
ATOM 1016 HB1 ALA A 66 10.433 10.560 2.077 1.00 0.00 H
|
| 1018 |
+
ATOM 1017 HB2 ALA A 66 9.374 9.470 1.634 1.00 0.00 H
|
| 1019 |
+
ATOM 1018 HB3 ALA A 66 9.354 10.038 3.112 1.00 0.00 H
|
| 1020 |
+
ATOM 1019 N LYS A 67 13.071 9.330 3.583 1.00 0.00 N
|
| 1021 |
+
ATOM 1020 CA LYS A 67 14.057 9.801 4.539 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 C LYS A 67 14.388 11.260 4.261 1.00 0.00 C
|
| 1023 |
+
ATOM 1022 O LYS A 67 14.723 11.579 3.102 1.00 0.00 O
|
| 1024 |
+
ATOM 1023 CB LYS A 67 15.329 8.956 4.459 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 CG LYS A 67 16.337 9.271 5.556 1.00 0.00 C
|
| 1026 |
+
ATOM 1025 CD LYS A 67 17.750 8.890 5.147 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 CE LYS A 67 18.354 9.924 4.205 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 NZ LYS A 67 19.652 9.471 3.634 1.00 0.00 N
|
| 1029 |
+
ATOM 1028 OXT LYS A 67 14.308 12.082 5.196 1.00 0.00 O
|
| 1030 |
+
ATOM 1029 H LYS A 67 13.388 9.160 2.802 1.00 0.00 H
|
| 1031 |
+
ATOM 1030 HA LYS A 67 13.687 9.719 5.432 1.00 0.00 H
|
| 1032 |
+
ATOM 1031 HB2 LYS A 67 15.089 8.018 4.510 1.00 0.00 H
|
| 1033 |
+
ATOM 1032 HB3 LYS A 67 15.748 9.095 3.595 1.00 0.00 H
|
| 1034 |
+
ATOM 1033 HG2 LYS A 67 16.304 10.218 5.764 1.00 0.00 H
|
| 1035 |
+
ATOM 1034 HG3 LYS A 67 16.094 8.794 6.365 1.00 0.00 H
|
| 1036 |
+
ATOM 1035 HD2 LYS A 67 18.306 8.806 5.937 1.00 0.00 H
|
| 1037 |
+
ATOM 1036 HD3 LYS A 67 17.740 8.022 4.714 1.00 0.00 H
|
| 1038 |
+
ATOM 1037 HE2 LYS A 67 17.731 10.106 3.484 1.00 0.00 H
|
| 1039 |
+
ATOM 1038 HE3 LYS A 67 18.486 10.758 4.683 1.00 0.00 H
|
| 1040 |
+
ATOM 1039 HZ1 LYS A 67 19.704 9.718 2.781 1.00 0.00 H
|
| 1041 |
+
ATOM 1040 HZ2 LYS A 67 20.322 9.839 4.090 1.00 0.00 H
|
| 1042 |
+
ATOM 1041 HZ3 LYS A 67 19.708 8.584 3.689 1.00 0.00 H
|
| 1043 |
+
TER 1042 LYS A 67
|
| 1044 |
+
END
|
2mc1/2mc1_ligand.mol2
ADDED
|
@@ -0,0 +1,411 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:13:16 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2mc1_ligand
|
| 7 |
+
196 199 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 15.1710 2.1550 6.9350 N.4 1 ASP 0.2391
|
| 14 |
+
2 CA 16.1500 1.0600 7.1760 C.3 1 ASP 0.0764
|
| 15 |
+
3 C 15.4950 -0.0620 7.9880 C.2 1 ASP 0.2285
|
| 16 |
+
4 O 15.0150 -1.0490 7.4260 O.2 1 ASP -0.3906
|
| 17 |
+
5 CB 17.3530 1.6320 7.9320 C.3 1 ASP 0.0607
|
| 18 |
+
6 CG 16.8660 2.4570 9.1080 C.2 1 ASP 0.0425
|
| 19 |
+
7 OD1 16.4780 3.5870 8.8840 O.co2 1 ASP -0.5686
|
| 20 |
+
8 OD2 16.8500 1.9220 10.2100 O.co2 1 ASP -0.5686
|
| 21 |
+
9 N 15.5020 0.0920 9.3090 N.am 1 THR -0.2585
|
| 22 |
+
10 CA 14.9410 -0.9070 10.2150 C.3 1 THR 0.1566
|
| 23 |
+
11 C 13.5050 -0.5710 10.6070 C.2 1 THR 0.2065
|
| 24 |
+
12 O 12.9520 -1.1730 11.5280 O.2 1 THR -0.3943
|
| 25 |
+
13 CB 15.8070 -0.9770 11.4800 C.3 1 THR 0.0924
|
| 26 |
+
14 OG1 17.0660 -0.3580 11.2340 O.3 1 THR -0.3874
|
| 27 |
+
15 CG2 16.0320 -2.4370 11.8720 C.3 1 THR -0.0346
|
| 28 |
+
16 N 12.9030 0.3870 9.9120 N.am 1 GLU -0.2635
|
| 29 |
+
17 CA 11.5310 0.7870 10.2070 C.3 1 GLU 0.1325
|
| 30 |
+
18 C 10.5570 0.1700 9.2020 C.2 1 GLU 0.2040
|
| 31 |
+
19 O 10.9660 -0.5350 8.2780 O.2 1 GLU -0.3944
|
| 32 |
+
20 CB 11.4260 2.3180 10.1750 C.3 1 GLU -0.0008
|
| 33 |
+
21 CG 11.0480 2.8110 8.7660 C.3 1 GLU 0.0044
|
| 34 |
+
22 CD 11.8750 2.1110 7.6880 C.2 1 GLU 0.0350
|
| 35 |
+
23 OE1 13.0570 1.8870 7.9130 O.co2 1 GLU -0.5690
|
| 36 |
+
24 OE2 11.3130 1.8140 6.6470 O.co2 1 GLU -0.5690
|
| 37 |
+
25 N 9.2690 0.4490 9.3890 N.am 1 VAL -0.2635
|
| 38 |
+
26 CA 8.2340 -0.0690 8.4960 C.3 1 VAL 0.1333
|
| 39 |
+
27 C 6.9600 0.7720 8.6250 C.2 1 VAL 0.2043
|
| 40 |
+
28 O 7.0220 1.9730 8.8920 O.2 1 VAL -0.3944
|
| 41 |
+
29 CB 7.9230 -1.5410 8.8300 C.3 1 VAL -0.0063
|
| 42 |
+
30 CG1 9.1020 -2.4320 8.4390 C.3 1 VAL -0.0584
|
| 43 |
+
31 CG2 7.6590 -1.6830 10.3310 C.3 1 VAL -0.0584
|
| 44 |
+
32 N 5.8100 0.1290 8.4420 N.am 1 TYR -0.2621
|
| 45 |
+
33 CA 4.5200 0.8100 8.5510 C.3 1 TYR 0.1390
|
| 46 |
+
34 C 3.8510 0.4570 9.8780 C.2 1 TYR 0.2057
|
| 47 |
+
35 O 3.2750 -0.6220 10.0230 O.2 1 TYR -0.3942
|
| 48 |
+
36 CB 3.5910 0.4110 7.3890 C.3 1 TYR 0.0163
|
| 49 |
+
37 CG 4.0130 -0.9140 6.7880 C.ar 1 TYR -0.0493
|
| 50 |
+
38 CD1 4.3660 -1.9950 7.6140 C.ar 1 TYR -0.0685
|
| 51 |
+
39 CD2 4.0550 -1.0630 5.3970 C.ar 1 TYR -0.0685
|
| 52 |
+
40 CE1 4.7620 -3.2110 7.0460 C.ar 1 TYR -0.0398
|
| 53 |
+
41 CE2 4.4530 -2.2760 4.8370 C.ar 1 TYR -0.0398
|
| 54 |
+
42 CZ 4.8060 -3.3480 5.6590 C.ar 1 TYR 0.0805
|
| 55 |
+
43 OH 5.2230 -4.5370 5.0930 O.3 1 TYR -0.3376
|
| 56 |
+
44 N 3.9340 1.3670 10.8470 N.am 1 GLU -0.2635
|
| 57 |
+
45 CA 3.3330 1.1320 12.1590 C.3 1 GLU 0.1325
|
| 58 |
+
46 C 1.8430 0.8270 12.0150 C.2 1 GLU 0.2041
|
| 59 |
+
47 O 1.4320 -0.3370 12.0130 O.2 1 GLU -0.3944
|
| 60 |
+
48 CB 3.5280 2.3630 13.0540 C.3 1 GLU -0.0008
|
| 61 |
+
49 CG 5.0230 2.5610 13.3460 C.3 1 GLU 0.0044
|
| 62 |
+
50 CD 5.7750 2.9270 12.0710 C.2 1 GLU 0.0350
|
| 63 |
+
51 OE1 5.1880 3.5810 11.2210 O.co2 1 GLU -0.5690
|
| 64 |
+
52 OE2 6.9240 2.5410 11.9520 O.co2 1 GLU -0.5690
|
| 65 |
+
53 N 1.0380 1.8790 11.8890 N.am 1 SER -0.2616
|
| 66 |
+
54 CA -0.4080 1.7220 11.7370 C.3 1 SER 0.1541
|
| 67 |
+
55 C -1.1180 3.0680 11.8290 C.2 1 SER 0.2087
|
| 68 |
+
56 O -1.6770 3.4060 12.8720 O.2 1 SER -0.3941
|
| 69 |
+
57 CB -0.9600 0.7910 12.8170 C.3 1 SER 0.0843
|
| 70 |
+
58 OG -0.7960 -0.5560 12.3880 O.3 1 SER -0.3903
|
| 71 |
+
59 N -1.1190 3.8290 10.7610 N.am 1 PRO -0.2498
|
| 72 |
+
60 CA -1.7880 5.1600 10.7190 C.3 1 PRO 0.1338
|
| 73 |
+
61 C -3.0990 5.1780 11.5140 C.2 1 PRO 0.2043
|
| 74 |
+
62 O -3.2930 6.0330 12.3820 O.2 1 PRO -0.3944
|
| 75 |
+
63 CB -2.0110 5.3640 9.2170 C.3 1 PRO -0.0104
|
| 76 |
+
64 CG -0.8330 4.7190 8.5860 C.3 1 PRO -0.0281
|
| 77 |
+
65 CD -0.4820 3.5130 9.4670 C.3 1 PRO 0.0369
|
| 78 |
+
66 N -3.9920 4.2250 11.2270 N.am 1 PTR -0.2607
|
| 79 |
+
67 CA -5.2750 4.1600 11.9360 C.3 1 PTR 0.1468
|
| 80 |
+
68 C -5.9650 2.7960 11.7570 C.2 1 PTR 0.2074
|
| 81 |
+
69 O -5.7240 2.0780 10.7830 O.2 1 PTR -0.3941
|
| 82 |
+
70 CB -6.2060 5.2890 11.4430 C.3 1 PTR 0.0400
|
| 83 |
+
71 CG -5.4630 6.1750 10.4630 C.ar 1 PTR -0.0004
|
| 84 |
+
72 CD1 -5.1310 5.6940 9.1890 C.ar 1 PTR -0.0239
|
| 85 |
+
73 CD2 -5.0790 7.4650 10.8440 C.ar 1 PTR -0.0239
|
| 86 |
+
74 CE1 -4.4140 6.5010 8.2980 C.ar 1 PTR 0.0115
|
| 87 |
+
75 CE2 -4.3680 8.2730 9.9540 C.ar 1 PTR 0.0115
|
| 88 |
+
76 CZ -4.0320 7.7900 8.6850 C.ar 1 PTR 0.1728
|
| 89 |
+
77 OH -3.3080 8.5870 7.8200 O.3 1 PTR -0.2040
|
| 90 |
+
78 P -1.7700 8.9910 8.2130 P.3 1 PTR 0.1348
|
| 91 |
+
79 O1P -0.7450 8.5590 7.1610 O.co2 1 PTR -0.6653
|
| 92 |
+
80 O2P -1.7830 10.5210 8.2930 O.co2 1 PTR -0.6653
|
| 93 |
+
81 O3P -1.3860 8.4110 9.5730 O.co2 1 PTR -0.6653
|
| 94 |
+
82 N -6.8340 2.4710 12.7160 N.am 1 ALA -0.2638
|
| 95 |
+
83 CA -7.6080 1.2200 12.7250 C.3 1 ALA 0.1282
|
| 96 |
+
84 C -8.9700 1.5050 13.3400 C.2 1 ALA 0.2037
|
| 97 |
+
85 O -9.1560 2.5280 14.0020 O.2 1 ALA -0.3944
|
| 98 |
+
86 CB -6.8780 0.1570 13.5510 C.3 1 ALA -0.0244
|
| 99 |
+
87 N -9.9210 0.6200 13.1030 N.am 1 ASP -0.2622
|
| 100 |
+
88 CA -11.2660 0.8080 13.6160 C.3 1 ASP 0.1425
|
| 101 |
+
89 C -11.6390 -0.3020 14.6020 C.2 1 ASP 0.2081
|
| 102 |
+
90 O -11.6590 -1.4800 14.2440 O.2 1 ASP -0.3941
|
| 103 |
+
91 CB -12.2430 0.8170 12.4400 C.3 1 ASP 0.0406
|
| 104 |
+
92 CG -11.7670 1.7780 11.3480 C.2 1 ASP 0.0393
|
| 105 |
+
93 OD1 -10.7190 1.5300 10.7640 O.co2 1 ASP -0.5688
|
| 106 |
+
94 OD2 -12.4850 2.7270 11.0730 O.co2 1 ASP -0.5688
|
| 107 |
+
95 N -11.9270 0.0590 15.8310 N.am 1 PRO -0.2497
|
| 108 |
+
96 CA -12.3040 -0.9170 16.8970 C.3 1 PRO 0.1337
|
| 109 |
+
97 C -13.7650 -1.3570 16.8130 C.2 1 PRO 0.2035
|
| 110 |
+
98 O -14.4980 -0.9540 15.9060 O.2 1 PRO -0.3944
|
| 111 |
+
99 CB -12.0520 -0.1340 18.1840 C.3 1 PRO -0.0104
|
| 112 |
+
100 CG -12.2770 1.2960 17.8240 C.3 1 PRO -0.0281
|
| 113 |
+
101 CD -11.9240 1.4420 16.3430 C.3 1 PRO 0.0369
|
| 114 |
+
102 N -14.1720 -2.1860 17.7690 N.am 1 GLU -0.2694
|
| 115 |
+
103 CA -15.5400 -2.6840 17.8170 C.3 1 GLU 0.0959
|
| 116 |
+
104 C -16.4930 -1.6200 18.3720 C.2 1 GLU 0.0602
|
| 117 |
+
105 O -16.0140 -0.6600 18.9590 O.co2 1 GLU -0.5666
|
| 118 |
+
106 CB -15.5980 -3.9440 18.6920 C.3 1 GLU -0.0064
|
| 119 |
+
107 CG -14.9590 -3.6640 20.0590 C.3 1 GLU 0.0038
|
| 120 |
+
108 CD -13.4660 -3.9790 20.0220 C.2 1 GLU 0.0350
|
| 121 |
+
109 OE1 -12.7260 -3.1860 19.4590 O.co2 1 GLU -0.5690
|
| 122 |
+
110 OE2 -13.0860 -5.0080 20.5550 O.co2 1 GLU -0.5690
|
| 123 |
+
111 OXT -17.6930 -1.7800 18.2000 O.co2 1 GLU -0.5666
|
| 124 |
+
112 H1 15.6112 2.8876 6.4006 H 1 ASP 0.2016
|
| 125 |
+
113 H2 14.8572 2.5256 7.8183 H 1 ASP 0.2016
|
| 126 |
+
114 H3 14.3817 1.7934 6.4229 H 1 ASP 0.2016
|
| 127 |
+
115 H4 16.4872 0.6541 6.2109 H 1 ASP 0.1117
|
| 128 |
+
116 H5 17.9416 2.2694 7.2558 H 1 ASP 0.0512
|
| 129 |
+
117 H6 17.9818 0.8071 8.2983 H 1 ASP 0.0512
|
| 130 |
+
118 H7 15.9057 0.9212 9.6957 H 1 THR 0.1885
|
| 131 |
+
119 H8 14.9508 -1.8858 9.7132 H 1 THR 0.0826
|
| 132 |
+
120 H9 15.2956 -0.4528 12.3007 H 1 THR 0.0639
|
| 133 |
+
121 H10 16.9293 0.5512 10.9950 H 1 THR 0.2101
|
| 134 |
+
122 H11 16.6530 -2.4816 12.7789 H 1 THR 0.0257
|
| 135 |
+
123 H12 16.5428 -2.9624 11.0516 H 1 THR 0.0257
|
| 136 |
+
124 H13 15.0622 -2.9178 12.0677 H 1 THR 0.0257
|
| 137 |
+
125 H14 13.3990 0.8427 9.1729 H 1 GLU 0.1883
|
| 138 |
+
126 H15 11.2678 0.4328 11.2146 H 1 GLU 0.0801
|
| 139 |
+
127 H16 12.3955 2.7520 10.4608 H 1 GLU 0.0330
|
| 140 |
+
128 H17 10.6545 2.6416 10.8892 H 1 GLU 0.0330
|
| 141 |
+
129 H18 11.2268 3.8947 8.7064 H 1 GLU 0.0433
|
| 142 |
+
130 H19 9.9821 2.6049 8.5890 H 1 GLU 0.0433
|
| 143 |
+
131 H20 9.0026 1.0276 10.1599 H 1 VAL 0.1883
|
| 144 |
+
132 H21 8.5976 -0.0090 7.4596 H 1 VAL 0.0802
|
| 145 |
+
133 H22 7.0295 -1.8568 8.2715 H 1 VAL 0.0343
|
| 146 |
+
134 H23 8.8671 -3.4787 8.6825 H 1 VAL 0.0234
|
| 147 |
+
135 H24 9.9984 -2.1187 8.9943 H 1 VAL 0.0234
|
| 148 |
+
136 H25 9.2889 -2.3399 7.3589 H 1 VAL 0.0234
|
| 149 |
+
137 H26 6.8110 -1.0431 10.6163 H 1 VAL 0.0234
|
| 150 |
+
138 H27 8.5545 -1.3764 10.8914 H 1 VAL 0.0234
|
| 151 |
+
139 H28 7.4217 -2.7315 10.5640 H 1 VAL 0.0234
|
| 152 |
+
140 H29 5.8278 -0.8468 8.2239 H 1 TYR 0.1885
|
| 153 |
+
141 H30 4.6900 1.8961 8.5134 H 1 TYR 0.0821
|
| 154 |
+
142 H31 3.6327 1.1882 6.6117 H 1 TYR 0.0453
|
| 155 |
+
143 H32 2.5611 0.3237 7.7653 H 1 TYR 0.0453
|
| 156 |
+
144 H33 4.3315 -1.8866 8.6920 H 1 TYR 0.0530
|
| 157 |
+
145 H34 3.7779 -0.2348 4.7548 H 1 TYR 0.0530
|
| 158 |
+
146 H35 5.0340 -4.0449 7.6830 H 1 TYR 0.0525
|
| 159 |
+
147 H36 4.4886 -2.3874 3.7593 H 1 TYR 0.0525
|
| 160 |
+
148 H37 5.4246 -5.1603 5.7809 H 1 TYR 0.2458
|
| 161 |
+
149 H38 4.4158 2.2261 10.6742 H 1 GLU 0.1883
|
| 162 |
+
150 H39 3.8289 0.2687 12.6268 H 1 GLU 0.0801
|
| 163 |
+
151 H40 2.9872 2.2160 14.0005 H 1 GLU 0.0330
|
| 164 |
+
152 H41 3.1348 3.2534 12.5415 H 1 GLU 0.0330
|
| 165 |
+
153 H42 5.4381 1.6282 13.7553 H 1 GLU 0.0433
|
| 166 |
+
154 H43 5.1436 3.3699 14.0816 H 1 GLU 0.0433
|
| 167 |
+
155 H44 1.4310 2.7985 11.8985 H 1 SER 0.1884
|
| 168 |
+
156 H45 -0.6099 1.2817 10.7494 H 1 SER 0.0823
|
| 169 |
+
157 H46 -2.0280 1.0011 12.9758 H 1 SER 0.0606
|
| 170 |
+
158 H47 -0.4114 0.9490 13.7572 H 1 SER 0.0606
|
| 171 |
+
159 H48 0.1271 -0.7331 12.2503 H 1 SER 0.2097
|
| 172 |
+
160 H49 -1.1239 5.9397 11.1203 H 1 PRO 0.0802
|
| 173 |
+
161 H50 -2.0489 6.4351 8.9697 H 1 PRO 0.0313
|
| 174 |
+
162 H51 -2.9430 4.8791 8.8911 H 1 PRO 0.0313
|
| 175 |
+
163 H52 0.0120 5.4222 8.5481 H 1 PRO 0.0287
|
| 176 |
+
164 H53 -1.0802 4.3874 7.5667 H 1 PRO 0.0287
|
| 177 |
+
165 H54 -0.8931 2.5848 9.0435 H 1 PRO 0.0524
|
| 178 |
+
166 H55 0.6076 3.4134 9.5799 H 1 PRO 0.0524
|
| 179 |
+
167 H56 -3.7830 3.5486 10.5208 H 1 PTR 0.1886
|
| 180 |
+
168 H57 -5.0818 4.3083 13.0087 H 1 PTR 0.0840
|
| 181 |
+
169 H58 -6.5364 5.8914 12.3021 H 1 PTR 0.0584
|
| 182 |
+
170 H59 -7.0825 4.8486 10.9452 H 1 PTR 0.0584
|
| 183 |
+
171 H60 -5.4301 4.6950 8.8931 H 1 PTR 0.0703
|
| 184 |
+
172 H61 -5.3332 7.8374 11.8298 H 1 PTR 0.0703
|
| 185 |
+
173 H62 -4.1560 6.1291 7.3130 H 1 PTR 0.0736
|
| 186 |
+
174 H63 -4.0763 9.2751 10.2468 H 1 PTR 0.0736
|
| 187 |
+
175 H64 -6.9665 3.1136 13.4706 H 1 ALA 0.1883
|
| 188 |
+
176 H65 -7.7354 0.8566 11.6946 H 1 ALA 0.0797
|
| 189 |
+
177 H66 -7.4645 -0.7736 13.5514 H 1 ALA 0.0277
|
| 190 |
+
178 H67 -6.7571 0.5146 14.5842 H 1 ALA 0.0277
|
| 191 |
+
179 H68 -5.8882 -0.0336 13.1107 H 1 ALA 0.0277
|
| 192 |
+
180 H69 -9.7111 -0.1936 12.5609 H 1 ASP 0.1884
|
| 193 |
+
181 H70 -11.3186 1.7754 14.1370 H 1 ASP 0.0819
|
| 194 |
+
182 H71 -13.2334 1.1371 12.7959 H 1 ASP 0.0478
|
| 195 |
+
183 H72 -12.3140 -0.1979 12.0218 H 1 ASP 0.0478
|
| 196 |
+
184 H73 -11.6599 -1.8073 16.8469 H 1 PRO 0.0802
|
| 197 |
+
185 H74 -11.0196 -0.2860 18.5318 H 1 PRO 0.0313
|
| 198 |
+
186 H75 -12.7540 -0.4485 18.9703 H 1 PRO 0.0313
|
| 199 |
+
187 H76 -11.6308 1.9455 18.4327 H 1 PRO 0.0287
|
| 200 |
+
188 H77 -13.3301 1.5668 17.9903 H 1 PRO 0.0287
|
| 201 |
+
189 H78 -12.6758 2.0525 15.8214 H 1 PRO 0.0524
|
| 202 |
+
190 H79 -10.9314 1.9004 16.2222 H 1 PRO 0.0524
|
| 203 |
+
191 H80 -13.5229 -2.4750 18.4727 H 1 GLU 0.1875
|
| 204 |
+
192 H81 -15.8576 -2.9430 16.7962 H 1 GLU 0.0727
|
| 205 |
+
193 H82 -15.0512 -4.7585 18.1944 H 1 GLU 0.0323
|
| 206 |
+
194 H83 -16.6476 -4.2405 18.8345 H 1 GLU 0.0323
|
| 207 |
+
195 H84 -15.4433 -4.2921 20.8212 H 1 GLU 0.0432
|
| 208 |
+
196 H85 -15.0995 -2.6034 20.3146 H 1 GLU 0.0432
|
| 209 |
+
@<TRIPOS>BOND
|
| 210 |
+
1 1 2 1
|
| 211 |
+
2 2 3 1
|
| 212 |
+
3 2 5 1
|
| 213 |
+
4 3 4 2
|
| 214 |
+
5 3 9 am
|
| 215 |
+
6 5 6 1
|
| 216 |
+
7 6 7 ar
|
| 217 |
+
8 6 8 ar
|
| 218 |
+
9 9 10 1
|
| 219 |
+
10 10 11 1
|
| 220 |
+
11 10 13 1
|
| 221 |
+
12 11 12 2
|
| 222 |
+
13 11 16 am
|
| 223 |
+
14 13 14 1
|
| 224 |
+
15 13 15 1
|
| 225 |
+
16 16 17 1
|
| 226 |
+
17 17 18 1
|
| 227 |
+
18 17 20 1
|
| 228 |
+
19 18 19 2
|
| 229 |
+
20 18 25 am
|
| 230 |
+
21 20 21 1
|
| 231 |
+
22 21 22 1
|
| 232 |
+
23 22 23 ar
|
| 233 |
+
24 22 24 ar
|
| 234 |
+
25 25 26 1
|
| 235 |
+
26 26 27 1
|
| 236 |
+
27 26 29 1
|
| 237 |
+
28 27 28 2
|
| 238 |
+
29 27 32 am
|
| 239 |
+
30 29 30 1
|
| 240 |
+
31 29 31 1
|
| 241 |
+
32 32 33 1
|
| 242 |
+
33 33 34 1
|
| 243 |
+
34 33 36 1
|
| 244 |
+
35 34 35 2
|
| 245 |
+
36 34 44 am
|
| 246 |
+
37 36 37 1
|
| 247 |
+
38 37 38 ar
|
| 248 |
+
39 37 39 ar
|
| 249 |
+
40 38 40 ar
|
| 250 |
+
41 39 41 ar
|
| 251 |
+
42 40 42 ar
|
| 252 |
+
43 41 42 ar
|
| 253 |
+
44 42 43 1
|
| 254 |
+
45 44 45 1
|
| 255 |
+
46 45 46 1
|
| 256 |
+
47 45 48 1
|
| 257 |
+
48 46 47 2
|
| 258 |
+
49 46 53 am
|
| 259 |
+
50 48 49 1
|
| 260 |
+
51 49 50 1
|
| 261 |
+
52 50 51 ar
|
| 262 |
+
53 50 52 ar
|
| 263 |
+
54 53 54 1
|
| 264 |
+
55 54 55 1
|
| 265 |
+
56 54 57 1
|
| 266 |
+
57 55 56 2
|
| 267 |
+
58 55 59 am
|
| 268 |
+
59 57 58 1
|
| 269 |
+
60 59 60 1
|
| 270 |
+
61 59 65 1
|
| 271 |
+
62 60 61 1
|
| 272 |
+
63 60 63 1
|
| 273 |
+
64 61 62 2
|
| 274 |
+
65 61 66 am
|
| 275 |
+
66 63 64 1
|
| 276 |
+
67 64 65 1
|
| 277 |
+
68 66 67 1
|
| 278 |
+
69 67 68 1
|
| 279 |
+
70 67 70 1
|
| 280 |
+
71 68 69 2
|
| 281 |
+
72 68 82 am
|
| 282 |
+
73 70 71 1
|
| 283 |
+
74 71 72 ar
|
| 284 |
+
75 71 73 ar
|
| 285 |
+
76 72 74 ar
|
| 286 |
+
77 73 75 ar
|
| 287 |
+
78 74 76 ar
|
| 288 |
+
79 75 76 ar
|
| 289 |
+
80 76 77 1
|
| 290 |
+
81 77 78 1
|
| 291 |
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82 78 79 ar
|
| 292 |
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83 78 80 ar
|
| 293 |
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84 78 81 ar
|
| 294 |
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|
| 295 |
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86 83 84 1
|
| 296 |
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|
| 297 |
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88 84 85 2
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| 298 |
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89 84 87 am
|
| 299 |
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90 87 88 1
|
| 300 |
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91 88 89 1
|
| 301 |
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92 88 91 1
|
| 302 |
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93 89 90 2
|
| 303 |
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94 89 95 am
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| 304 |
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| 305 |
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96 92 93 ar
|
| 306 |
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97 92 94 ar
|
| 307 |
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| 308 |
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| 309 |
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100 96 97 1
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| 310 |
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| 311 |
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| 312 |
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| 313 |
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| 314 |
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| 315 |
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| 316 |
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| 317 |
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| 318 |
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| 319 |
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| 320 |
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| 321 |
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| 322 |
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| 323 |
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| 330 |
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| 331 |
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| 332 |
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| 333 |
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| 334 |
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| 335 |
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| 336 |
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| 337 |
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| 338 |
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| 339 |
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| 340 |
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| 342 |
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| 343 |
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| 344 |
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| 345 |
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| 346 |
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| 352 |
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| 353 |
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| 355 |
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| 356 |
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| 357 |
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| 358 |
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|
| 359 |
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150 41 147 1
|
| 360 |
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151 43 148 1
|
| 361 |
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152 44 149 1
|
| 362 |
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153 45 150 1
|
| 363 |
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154 48 151 1
|
| 364 |
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155 48 152 1
|
| 365 |
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156 49 153 1
|
| 366 |
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157 49 154 1
|
| 367 |
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158 53 155 1
|
| 368 |
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159 54 156 1
|
| 369 |
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160 57 157 1
|
| 370 |
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161 57 158 1
|
| 371 |
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162 58 159 1
|
| 372 |
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163 60 160 1
|
| 373 |
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164 63 161 1
|
| 374 |
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165 63 162 1
|
| 375 |
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166 64 163 1
|
| 376 |
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167 64 164 1
|
| 377 |
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168 65 165 1
|
| 378 |
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169 65 166 1
|
| 379 |
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170 66 167 1
|
| 380 |
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171 67 168 1
|
| 381 |
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172 70 169 1
|
| 382 |
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173 70 170 1
|
| 383 |
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174 72 171 1
|
| 384 |
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175 73 172 1
|
| 385 |
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176 74 173 1
|
| 386 |
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177 75 174 1
|
| 387 |
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178 82 175 1
|
| 388 |
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179 83 176 1
|
| 389 |
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180 86 177 1
|
| 390 |
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181 86 178 1
|
| 391 |
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182 86 179 1
|
| 392 |
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183 87 180 1
|
| 393 |
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184 88 181 1
|
| 394 |
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185 91 182 1
|
| 395 |
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186 91 183 1
|
| 396 |
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187 96 184 1
|
| 397 |
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188 99 185 1
|
| 398 |
+
189 99 186 1
|
| 399 |
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190 100 187 1
|
| 400 |
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191 100 188 1
|
| 401 |
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192 101 189 1
|
| 402 |
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193 101 190 1
|
| 403 |
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194 102 191 1
|
| 404 |
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195 103 192 1
|
| 405 |
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196 106 193 1
|
| 406 |
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197 106 194 1
|
| 407 |
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198 107 195 1
|
| 408 |
+
199 107 196 1
|
| 409 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 410 |
+
1 ASP 1
|
| 411 |
+
|
2mc1/2mc1_ligand.sdf
ADDED
|
@@ -0,0 +1,417 @@
|
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|
|
|
|
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|
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|
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|
|
|
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|
|
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|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
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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 |
+
2mc1_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
204207 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.1710 2.1550 6.9350 N 0 3 0 0 0
|
| 6 |
+
16.1500 1.0600 7.1760 C 0 0 0 0 0
|
| 7 |
+
15.4950 -0.0620 7.9880 C 0 0 0 0 0
|
| 8 |
+
15.0150 -1.0490 7.4260 O 0 0 0 0 0
|
| 9 |
+
17.3530 1.6320 7.9320 C 0 0 0 0 0
|
| 10 |
+
16.8660 2.4570 9.1080 C 0 0 0 0 0
|
| 11 |
+
16.4780 3.5870 8.8840 O 0 0 0 0 0
|
| 12 |
+
16.8500 1.9220 10.2100 O 0 0 0 0 0
|
| 13 |
+
15.5020 0.0920 9.3090 N 0 0 0 0 0
|
| 14 |
+
14.9410 -0.9070 10.2150 C 0 0 0 0 0
|
| 15 |
+
13.5050 -0.5710 10.6070 C 0 0 0 0 0
|
| 16 |
+
12.9520 -1.1730 11.5280 O 0 0 0 0 0
|
| 17 |
+
15.8070 -0.9770 11.4800 C 0 0 0 0 0
|
| 18 |
+
17.0660 -0.3580 11.2340 O 0 0 0 0 0
|
| 19 |
+
16.0320 -2.4370 11.8720 C 0 0 0 0 0
|
| 20 |
+
12.9030 0.3870 9.9120 N 0 0 0 0 0
|
| 21 |
+
11.5310 0.7870 10.2070 C 0 0 0 0 0
|
| 22 |
+
10.5570 0.1700 9.2020 C 0 0 0 0 0
|
| 23 |
+
10.9660 -0.5350 8.2780 O 0 0 0 0 0
|
| 24 |
+
11.4260 2.3180 10.1750 C 0 0 0 0 0
|
| 25 |
+
11.0480 2.8110 8.7660 C 0 0 0 0 0
|
| 26 |
+
11.8750 2.1110 7.6880 C 0 0 0 0 0
|
| 27 |
+
13.0570 1.8870 7.9130 O 0 0 0 0 0
|
| 28 |
+
11.3130 1.8140 6.6470 O 0 0 0 0 0
|
| 29 |
+
9.2690 0.4490 9.3890 N 0 0 0 0 0
|
| 30 |
+
8.2340 -0.0690 8.4960 C 0 0 0 0 0
|
| 31 |
+
6.9600 0.7720 8.6250 C 0 0 0 0 0
|
| 32 |
+
7.0220 1.9730 8.8920 O 0 0 0 0 0
|
| 33 |
+
7.9230 -1.5410 8.8300 C 0 0 0 0 0
|
| 34 |
+
9.1020 -2.4320 8.4390 C 0 0 0 0 0
|
| 35 |
+
7.6590 -1.6830 10.3310 C 0 0 0 0 0
|
| 36 |
+
5.8100 0.1290 8.4420 N 0 0 0 0 0
|
| 37 |
+
4.5200 0.8100 8.5510 C 0 0 0 0 0
|
| 38 |
+
3.8510 0.4570 9.8780 C 0 0 0 0 0
|
| 39 |
+
3.2750 -0.6220 10.0230 O 0 0 0 0 0
|
| 40 |
+
3.5910 0.4110 7.3890 C 0 0 0 0 0
|
| 41 |
+
4.0130 -0.9140 6.7880 C 0 0 0 0 0
|
| 42 |
+
4.3660 -1.9950 7.6140 C 0 0 0 0 0
|
| 43 |
+
4.0550 -1.0630 5.3970 C 0 0 0 0 0
|
| 44 |
+
4.7620 -3.2110 7.0460 C 0 0 0 0 0
|
| 45 |
+
4.4530 -2.2760 4.8370 C 0 0 0 0 0
|
| 46 |
+
4.8060 -3.3480 5.6590 C 0 0 0 0 0
|
| 47 |
+
5.2230 -4.5370 5.0930 O 0 0 0 0 0
|
| 48 |
+
3.9340 1.3670 10.8470 N 0 0 0 0 0
|
| 49 |
+
3.3330 1.1320 12.1590 C 0 0 0 0 0
|
| 50 |
+
1.8430 0.8270 12.0150 C 0 0 0 0 0
|
| 51 |
+
1.4320 -0.3370 12.0130 O 0 0 0 0 0
|
| 52 |
+
3.5280 2.3630 13.0540 C 0 0 0 0 0
|
| 53 |
+
5.0230 2.5610 13.3460 C 0 0 0 0 0
|
| 54 |
+
5.7750 2.9270 12.0710 C 0 0 0 0 0
|
| 55 |
+
5.1880 3.5810 11.2210 O 0 0 0 0 0
|
| 56 |
+
6.9240 2.5410 11.9520 O 0 0 0 0 0
|
| 57 |
+
1.0380 1.8790 11.8890 N 0 0 0 0 0
|
| 58 |
+
-0.4080 1.7220 11.7370 C 0 0 0 0 0
|
| 59 |
+
-1.1180 3.0680 11.8290 C 0 0 0 0 0
|
| 60 |
+
-1.6770 3.4060 12.8720 O 0 0 0 0 0
|
| 61 |
+
-0.9600 0.7910 12.8170 C 0 0 0 0 0
|
| 62 |
+
-0.7960 -0.5560 12.3880 O 0 0 0 0 0
|
| 63 |
+
-1.1190 3.8290 10.7610 N 0 0 0 0 0
|
| 64 |
+
-1.7880 5.1600 10.7190 C 0 0 0 0 0
|
| 65 |
+
-3.0990 5.1780 11.5140 C 0 0 0 0 0
|
| 66 |
+
-3.2930 6.0330 12.3820 O 0 0 0 0 0
|
| 67 |
+
-2.0110 5.3640 9.2170 C 0 0 0 0 0
|
| 68 |
+
-0.8330 4.7190 8.5860 C 0 0 0 0 0
|
| 69 |
+
-0.4820 3.5130 9.4670 C 0 0 0 0 0
|
| 70 |
+
-3.9920 4.2250 11.2270 N 0 0 0 0 0
|
| 71 |
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-5.2750 4.1600 11.9360 C 0 0 0 0 0
|
| 72 |
+
-5.9650 2.7960 11.7570 C 0 0 0 0 0
|
| 73 |
+
-5.7240 2.0780 10.7830 O 0 0 0 0 0
|
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| 413 |
+
107202 1 0 0 0
|
| 414 |
+
107203 1 0 0 0
|
| 415 |
+
109204 1 0 0 0
|
| 416 |
+
M END
|
| 417 |
+
$$$$
|
2mc1/2mc1_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,871 @@
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|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N GLY A 1 -0.493 -22.547 -4.669 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLY A 1 -1.056 -21.207 -4.608 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLY A 1 -0.446 -20.256 -5.621 1.00 0.00 C
|
| 5 |
+
ATOM 4 O GLY A 1 0.772 -20.246 -5.815 1.00 0.00 O
|
| 6 |
+
ATOM 5 N HIS A 2 -0.844 -20.319 -6.905 1.00 0.00 N
|
| 7 |
+
ATOM 6 CA HIS A 2 -0.110 -19.602 -7.942 1.00 0.00 C
|
| 8 |
+
ATOM 7 C HIS A 2 0.630 -18.401 -7.362 1.00 0.00 C
|
| 9 |
+
ATOM 8 CB HIS A 2 -1.057 -19.149 -9.053 1.00 0.00 C
|
| 10 |
+
ATOM 9 O HIS A 2 0.011 -17.505 -6.783 1.00 0.00 O
|
| 11 |
+
ATOM 10 CG HIS A 2 -1.067 -20.058 -10.242 1.00 0.00 C
|
| 12 |
+
ATOM 11 CD2 HIS A 2 -2.071 -20.760 -10.816 1.00 0.00 C
|
| 13 |
+
ATOM 12 ND1 HIS A 2 0.065 -20.328 -10.979 1.00 0.00 N
|
| 14 |
+
ATOM 13 CE1 HIS A 2 -0.245 -21.159 -11.961 1.00 0.00 C
|
| 15 |
+
ATOM 14 NE2 HIS A 2 -1.535 -21.437 -11.883 1.00 0.00 N
|
| 16 |
+
ATOM 15 N MET A 3 1.732 -18.654 -6.575 1.00 0.00 N
|
| 17 |
+
ATOM 16 CA MET A 3 2.525 -17.467 -6.268 1.00 0.00 C
|
| 18 |
+
ATOM 17 C MET A 3 2.389 -16.421 -7.369 1.00 0.00 C
|
| 19 |
+
ATOM 18 CB MET A 3 3.997 -17.836 -6.077 1.00 0.00 C
|
| 20 |
+
ATOM 19 O MET A 3 2.642 -16.710 -8.540 1.00 0.00 O
|
| 21 |
+
ATOM 20 CG MET A 3 4.371 -18.138 -4.635 1.00 0.00 C
|
| 22 |
+
ATOM 21 SD MET A 3 6.154 -17.860 -4.298 1.00 0.00 S
|
| 23 |
+
ATOM 22 CE MET A 3 6.876 -19.222 -5.255 1.00 0.00 C
|
| 24 |
+
ATOM 23 N GLN A 4 1.177 -15.714 -7.448 1.00 0.00 N
|
| 25 |
+
ATOM 24 CA GLN A 4 1.022 -14.567 -8.337 1.00 0.00 C
|
| 26 |
+
ATOM 25 C GLN A 4 2.344 -13.824 -8.512 1.00 0.00 C
|
| 27 |
+
ATOM 26 CB GLN A 4 -0.050 -13.614 -7.805 1.00 0.00 C
|
| 28 |
+
ATOM 27 O GLN A 4 3.076 -13.614 -7.543 1.00 0.00 O
|
| 29 |
+
ATOM 28 CG GLN A 4 -1.470 -14.018 -8.176 1.00 0.00 C
|
| 30 |
+
ATOM 29 CD GLN A 4 -2.514 -13.071 -7.615 1.00 0.00 C
|
| 31 |
+
ATOM 30 NE2 GLN A 4 -3.773 -13.292 -7.982 1.00 0.00 N
|
| 32 |
+
ATOM 31 OE1 GLN A 4 -2.194 -12.150 -6.858 1.00 0.00 O
|
| 33 |
+
ATOM 32 N ASP A 5 2.942 -14.032 -9.645 1.00 0.00 N
|
| 34 |
+
ATOM 33 CA ASP A 5 4.091 -13.184 -9.945 1.00 0.00 C
|
| 35 |
+
ATOM 34 C ASP A 5 3.753 -11.709 -9.741 1.00 0.00 C
|
| 36 |
+
ATOM 35 CB ASP A 5 4.574 -13.420 -11.376 1.00 0.00 C
|
| 37 |
+
ATOM 36 O ASP A 5 3.142 -11.082 -10.609 1.00 0.00 O
|
| 38 |
+
ATOM 37 CG ASP A 5 5.918 -12.773 -11.664 1.00 0.00 C
|
| 39 |
+
ATOM 38 OD1 ASP A 5 6.470 -12.093 -10.772 1.00 0.00 O
|
| 40 |
+
ATOM 39 OD2 ASP A 5 6.428 -12.943 -12.793 1.00 0.00 O
|
| 41 |
+
ATOM 40 N LEU A 6 3.795 -11.269 -8.551 1.00 0.00 N
|
| 42 |
+
ATOM 41 CA LEU A 6 3.471 -9.881 -8.242 1.00 0.00 C
|
| 43 |
+
ATOM 42 C LEU A 6 4.377 -8.926 -9.010 1.00 0.00 C
|
| 44 |
+
ATOM 43 CB LEU A 6 3.596 -9.624 -6.738 1.00 0.00 C
|
| 45 |
+
ATOM 44 O LEU A 6 4.031 -7.760 -9.210 1.00 0.00 O
|
| 46 |
+
ATOM 45 CG LEU A 6 2.572 -10.322 -5.843 1.00 0.00 C
|
| 47 |
+
ATOM 46 CD1 LEU A 6 2.911 -10.098 -4.373 1.00 0.00 C
|
| 48 |
+
ATOM 47 CD2 LEU A 6 1.164 -9.826 -6.153 1.00 0.00 C
|
| 49 |
+
ATOM 48 N SER A 7 5.532 -9.518 -9.520 1.00 0.00 N
|
| 50 |
+
ATOM 49 CA SER A 7 6.547 -8.672 -10.138 1.00 0.00 C
|
| 51 |
+
ATOM 50 C SER A 7 6.042 -8.064 -11.442 1.00 0.00 C
|
| 52 |
+
ATOM 51 CB SER A 7 7.825 -9.472 -10.400 1.00 0.00 C
|
| 53 |
+
ATOM 52 O SER A 7 6.607 -7.088 -11.939 1.00 0.00 O
|
| 54 |
+
ATOM 53 OG SER A 7 7.592 -10.493 -11.354 1.00 0.00 O
|
| 55 |
+
ATOM 54 N VAL A 8 5.014 -8.617 -11.953 1.00 0.00 N
|
| 56 |
+
ATOM 55 CA VAL A 8 4.501 -8.126 -13.227 1.00 0.00 C
|
| 57 |
+
ATOM 56 C VAL A 8 3.718 -6.833 -13.005 1.00 0.00 C
|
| 58 |
+
ATOM 57 CB VAL A 8 3.609 -9.177 -13.923 1.00 0.00 C
|
| 59 |
+
ATOM 58 O VAL A 8 3.449 -6.094 -13.954 1.00 0.00 O
|
| 60 |
+
ATOM 59 CG1 VAL A 8 4.400 -10.452 -14.211 1.00 0.00 C
|
| 61 |
+
ATOM 60 CG2 VAL A 8 2.383 -9.488 -13.066 1.00 0.00 C
|
| 62 |
+
ATOM 61 N HIS A 9 3.409 -6.586 -11.774 1.00 0.00 N
|
| 63 |
+
ATOM 62 CA HIS A 9 2.590 -5.417 -11.481 1.00 0.00 C
|
| 64 |
+
ATOM 63 C HIS A 9 3.452 -4.174 -11.283 1.00 0.00 C
|
| 65 |
+
ATOM 64 CB HIS A 9 1.731 -5.662 -10.239 1.00 0.00 C
|
| 66 |
+
ATOM 65 O HIS A 9 4.461 -4.219 -10.575 1.00 0.00 O
|
| 67 |
+
ATOM 66 CG HIS A 9 0.710 -6.740 -10.419 1.00 0.00 C
|
| 68 |
+
ATOM 67 CD2 HIS A 9 0.667 -8.010 -9.954 1.00 0.00 C
|
| 69 |
+
ATOM 68 ND1 HIS A 9 -0.437 -6.561 -11.161 1.00 0.00 N
|
| 70 |
+
ATOM 69 CE1 HIS A 9 -1.144 -7.679 -11.143 1.00 0.00 C
|
| 71 |
+
ATOM 70 NE2 HIS A 9 -0.496 -8.573 -10.417 1.00 0.00 N
|
| 72 |
+
ATOM 71 N LEU A 10 2.960 -3.059 -11.856 1.00 0.00 N
|
| 73 |
+
ATOM 72 CA LEU A 10 3.681 -1.792 -11.808 1.00 0.00 C
|
| 74 |
+
ATOM 73 C LEU A 10 3.658 -1.206 -10.400 1.00 0.00 C
|
| 75 |
+
ATOM 74 CB LEU A 10 3.077 -0.795 -12.800 1.00 0.00 C
|
| 76 |
+
ATOM 75 O LEU A 10 4.470 -0.339 -10.072 1.00 0.00 O
|
| 77 |
+
ATOM 76 CG LEU A 10 3.200 -1.153 -14.282 1.00 0.00 C
|
| 78 |
+
ATOM 77 CD1 LEU A 10 2.522 -0.090 -15.141 1.00 0.00 C
|
| 79 |
+
ATOM 78 CD2 LEU A 10 4.663 -1.311 -14.675 1.00 0.00 C
|
| 80 |
+
ATOM 79 N TRP A 11 2.801 -1.744 -9.581 1.00 0.00 N
|
| 81 |
+
ATOM 80 CA TRP A 11 2.677 -1.222 -8.224 1.00 0.00 C
|
| 82 |
+
ATOM 81 C TRP A 11 3.524 -2.031 -7.249 1.00 0.00 C
|
| 83 |
+
ATOM 82 CB TRP A 11 1.211 -1.230 -7.777 1.00 0.00 C
|
| 84 |
+
ATOM 83 O TRP A 11 3.696 -1.638 -6.092 1.00 0.00 O
|
| 85 |
+
ATOM 84 CG TRP A 11 0.470 -2.480 -8.145 1.00 0.00 C
|
| 86 |
+
ATOM 85 CD1 TRP A 11 -0.409 -2.642 -9.180 1.00 0.00 C
|
| 87 |
+
ATOM 86 CD2 TRP A 11 0.540 -3.743 -7.476 1.00 0.00 C
|
| 88 |
+
ATOM 87 CE2 TRP A 11 -0.324 -4.627 -8.160 1.00 0.00 C
|
| 89 |
+
ATOM 88 CE3 TRP A 11 1.250 -4.214 -6.364 1.00 0.00 C
|
| 90 |
+
ATOM 89 NE1 TRP A 11 -0.891 -3.931 -9.194 1.00 0.00 N
|
| 91 |
+
ATOM 90 CH2 TRP A 11 0.211 -6.391 -6.676 1.00 0.00 C
|
| 92 |
+
ATOM 91 CZ2 TRP A 11 -0.497 -5.956 -7.768 1.00 0.00 C
|
| 93 |
+
ATOM 92 CZ3 TRP A 11 1.077 -5.537 -5.975 1.00 0.00 C
|
| 94 |
+
ATOM 93 N TYR A 12 4.029 -3.220 -7.573 1.00 0.00 N
|
| 95 |
+
ATOM 94 CA TYR A 12 4.748 -4.067 -6.628 1.00 0.00 C
|
| 96 |
+
ATOM 95 C TYR A 12 6.205 -3.636 -6.509 1.00 0.00 C
|
| 97 |
+
ATOM 96 CB TYR A 12 4.671 -5.535 -7.056 1.00 0.00 C
|
| 98 |
+
ATOM 97 O TYR A 12 6.922 -3.565 -7.510 1.00 0.00 O
|
| 99 |
+
ATOM 98 CG TYR A 12 5.308 -6.488 -6.075 1.00 0.00 C
|
| 100 |
+
ATOM 99 CD1 TYR A 12 4.741 -6.713 -4.823 1.00 0.00 C
|
| 101 |
+
ATOM 100 CD2 TYR A 12 6.480 -7.165 -6.397 1.00 0.00 C
|
| 102 |
+
ATOM 101 CE1 TYR A 12 5.327 -7.588 -3.915 1.00 0.00 C
|
| 103 |
+
ATOM 102 CE2 TYR A 12 7.074 -8.042 -5.497 1.00 0.00 C
|
| 104 |
+
ATOM 103 OH TYR A 12 7.074 -9.115 -3.364 1.00 0.00 O
|
| 105 |
+
ATOM 104 CZ TYR A 12 6.491 -8.248 -4.260 1.00 0.00 C
|
| 106 |
+
ATOM 105 N ALA A 13 6.675 -3.342 -5.287 1.00 0.00 N
|
| 107 |
+
ATOM 106 CA ALA A 13 8.008 -2.790 -5.060 1.00 0.00 C
|
| 108 |
+
ATOM 107 C ALA A 13 8.947 -3.844 -4.480 1.00 0.00 C
|
| 109 |
+
ATOM 108 CB ALA A 13 7.932 -1.580 -4.130 1.00 0.00 C
|
| 110 |
+
ATOM 109 O ALA A 13 10.152 -3.611 -4.356 1.00 0.00 O
|
| 111 |
+
ATOM 110 N GLY A 14 8.340 -5.015 -4.145 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA GLY A 14 9.166 -6.027 -3.506 1.00 0.00 C
|
| 113 |
+
ATOM 112 C GLY A 14 9.468 -5.719 -2.052 1.00 0.00 C
|
| 114 |
+
ATOM 113 O GLY A 14 8.840 -4.844 -1.454 1.00 0.00 O
|
| 115 |
+
ATOM 114 N PRO A 15 10.429 -6.533 -1.514 1.00 0.00 N
|
| 116 |
+
ATOM 115 CA PRO A 15 10.822 -6.261 -0.130 1.00 0.00 C
|
| 117 |
+
ATOM 116 C PRO A 15 11.404 -4.862 0.055 1.00 0.00 C
|
| 118 |
+
ATOM 117 CB PRO A 15 11.877 -7.334 0.153 1.00 0.00 C
|
| 119 |
+
ATOM 118 O PRO A 15 12.340 -4.481 -0.652 1.00 0.00 O
|
| 120 |
+
ATOM 119 CG PRO A 15 11.640 -8.386 -0.882 1.00 0.00 C
|
| 121 |
+
ATOM 120 CD PRO A 15 11.141 -7.721 -2.132 1.00 0.00 C
|
| 122 |
+
ATOM 121 N MET A 16 10.770 -4.184 0.967 1.00 0.00 N
|
| 123 |
+
ATOM 122 CA MET A 16 11.167 -2.790 1.146 1.00 0.00 C
|
| 124 |
+
ATOM 123 C MET A 16 10.763 -2.283 2.527 1.00 0.00 C
|
| 125 |
+
ATOM 124 CB MET A 16 10.545 -1.910 0.061 1.00 0.00 C
|
| 126 |
+
ATOM 125 O MET A 16 9.671 -2.588 3.009 1.00 0.00 O
|
| 127 |
+
ATOM 126 CG MET A 16 10.900 -0.437 0.190 1.00 0.00 C
|
| 128 |
+
ATOM 127 SD MET A 16 10.181 0.579 -1.158 1.00 0.00 S
|
| 129 |
+
ATOM 128 CE MET A 16 11.195 0.020 -2.555 1.00 0.00 C
|
| 130 |
+
ATOM 129 N GLU A 17 11.658 -1.481 3.159 1.00 0.00 N
|
| 131 |
+
ATOM 130 CA GLU A 17 11.344 -0.797 4.409 1.00 0.00 C
|
| 132 |
+
ATOM 131 C GLU A 17 10.528 0.468 4.157 1.00 0.00 C
|
| 133 |
+
ATOM 132 CB GLU A 17 12.628 -0.452 5.170 1.00 0.00 C
|
| 134 |
+
ATOM 133 O GLU A 17 10.530 1.002 3.047 1.00 0.00 O
|
| 135 |
+
ATOM 134 CG GLU A 17 13.408 -1.670 5.644 1.00 0.00 C
|
| 136 |
+
ATOM 135 CD GLU A 17 12.736 -2.402 6.796 1.00 0.00 C
|
| 137 |
+
ATOM 136 OE1 GLU A 17 11.852 -1.811 7.457 1.00 0.00 O
|
| 138 |
+
ATOM 137 OE2 GLU A 17 13.098 -3.574 7.039 1.00 0.00 O
|
| 139 |
+
ATOM 138 N ARG A 18 9.867 0.886 5.270 1.00 0.00 N
|
| 140 |
+
ATOM 139 CA ARG A 18 9.012 2.067 5.211 1.00 0.00 C
|
| 141 |
+
ATOM 140 C ARG A 18 9.775 3.269 4.667 1.00 0.00 C
|
| 142 |
+
ATOM 141 CB ARG A 18 8.444 2.388 6.595 1.00 0.00 C
|
| 143 |
+
ATOM 142 O ARG A 18 9.267 4.001 3.815 1.00 0.00 O
|
| 144 |
+
ATOM 143 CG ARG A 18 7.495 3.576 6.610 1.00 0.00 C
|
| 145 |
+
ATOM 144 CD ARG A 18 6.950 3.845 8.006 1.00 0.00 C
|
| 146 |
+
ATOM 145 NE ARG A 18 6.019 2.805 8.432 1.00 0.00 N
|
| 147 |
+
ATOM 146 NH1 ARG A 18 6.923 2.572 10.545 1.00 0.00 N
|
| 148 |
+
ATOM 147 NH2 ARG A 18 5.134 1.286 9.909 1.00 0.00 N
|
| 149 |
+
ATOM 148 CZ ARG A 18 6.027 2.223 9.628 1.00 0.00 C
|
| 150 |
+
ATOM 149 N ALA A 19 11.013 3.541 5.139 1.00 0.00 N
|
| 151 |
+
ATOM 150 CA ALA A 19 11.818 4.684 4.716 1.00 0.00 C
|
| 152 |
+
ATOM 151 C ALA A 19 12.084 4.644 3.214 1.00 0.00 C
|
| 153 |
+
ATOM 152 CB ALA A 19 13.137 4.718 5.486 1.00 0.00 C
|
| 154 |
+
ATOM 153 O ALA A 19 12.122 5.686 2.556 1.00 0.00 O
|
| 155 |
+
ATOM 154 N GLY A 20 12.359 3.453 2.707 1.00 0.00 N
|
| 156 |
+
ATOM 155 CA GLY A 20 12.529 3.289 1.272 1.00 0.00 C
|
| 157 |
+
ATOM 156 C GLY A 20 11.311 3.712 0.473 1.00 0.00 C
|
| 158 |
+
ATOM 157 O GLY A 20 11.434 4.416 -0.530 1.00 0.00 O
|
| 159 |
+
ATOM 158 N ALA A 21 10.129 3.260 0.967 1.00 0.00 N
|
| 160 |
+
ATOM 159 CA ALA A 21 8.882 3.639 0.307 1.00 0.00 C
|
| 161 |
+
ATOM 160 C ALA A 21 8.678 5.150 0.346 1.00 0.00 C
|
| 162 |
+
ATOM 161 CB ALA A 21 7.699 2.927 0.957 1.00 0.00 C
|
| 163 |
+
ATOM 162 O ALA A 21 8.233 5.749 -0.636 1.00 0.00 O
|
| 164 |
+
ATOM 163 N GLU A 22 8.996 5.767 1.419 1.00 0.00 N
|
| 165 |
+
ATOM 164 CA GLU A 22 8.857 7.212 1.568 1.00 0.00 C
|
| 166 |
+
ATOM 165 C GLU A 22 9.762 7.956 0.590 1.00 0.00 C
|
| 167 |
+
ATOM 166 CB GLU A 22 9.171 7.638 3.004 1.00 0.00 C
|
| 168 |
+
ATOM 167 O GLU A 22 9.342 8.935 -0.031 1.00 0.00 O
|
| 169 |
+
ATOM 168 CG GLU A 22 8.121 7.207 4.016 1.00 0.00 C
|
| 170 |
+
ATOM 169 CD GLU A 22 8.554 7.420 5.459 1.00 0.00 C
|
| 171 |
+
ATOM 170 OE1 GLU A 22 9.690 7.896 5.687 1.00 0.00 O
|
| 172 |
+
ATOM 171 OE2 GLU A 22 7.753 7.109 6.367 1.00 0.00 O
|
| 173 |
+
ATOM 172 N SER A 23 10.955 7.455 0.451 1.00 0.00 N
|
| 174 |
+
ATOM 173 CA SER A 23 11.899 8.074 -0.475 1.00 0.00 C
|
| 175 |
+
ATOM 174 C SER A 23 11.397 7.993 -1.912 1.00 0.00 C
|
| 176 |
+
ATOM 175 CB SER A 23 13.271 7.406 -0.368 1.00 0.00 C
|
| 177 |
+
ATOM 176 O SER A 23 11.487 8.968 -2.662 1.00 0.00 O
|
| 178 |
+
ATOM 177 OG SER A 23 14.187 7.989 -1.279 1.00 0.00 O
|
| 179 |
+
ATOM 178 N ILE A 24 10.845 6.923 -2.282 1.00 0.00 N
|
| 180 |
+
ATOM 179 CA ILE A 24 10.347 6.695 -3.634 1.00 0.00 C
|
| 181 |
+
ATOM 180 C ILE A 24 9.140 7.592 -3.898 1.00 0.00 C
|
| 182 |
+
ATOM 181 CB ILE A 24 9.972 5.213 -3.855 1.00 0.00 C
|
| 183 |
+
ATOM 182 O ILE A 24 9.008 8.162 -4.984 1.00 0.00 O
|
| 184 |
+
ATOM 183 CG1 ILE A 24 11.237 4.352 -3.966 1.00 0.00 C
|
| 185 |
+
ATOM 184 CG2 ILE A 24 9.094 5.058 -5.101 1.00 0.00 C
|
| 186 |
+
ATOM 185 CD1 ILE A 24 10.966 2.854 -3.990 1.00 0.00 C
|
| 187 |
+
ATOM 186 N LEU A 25 8.308 7.817 -2.897 1.00 0.00 N
|
| 188 |
+
ATOM 187 CA LEU A 25 7.020 8.463 -3.125 1.00 0.00 C
|
| 189 |
+
ATOM 188 C LEU A 25 7.097 9.954 -2.816 1.00 0.00 C
|
| 190 |
+
ATOM 189 CB LEU A 25 5.932 7.807 -2.270 1.00 0.00 C
|
| 191 |
+
ATOM 190 O LEU A 25 6.159 10.701 -3.105 1.00 0.00 O
|
| 192 |
+
ATOM 191 CG LEU A 25 5.549 6.375 -2.642 1.00 0.00 C
|
| 193 |
+
ATOM 192 CD1 LEU A 25 4.546 5.816 -1.639 1.00 0.00 C
|
| 194 |
+
ATOM 193 CD2 LEU A 25 4.983 6.323 -4.057 1.00 0.00 C
|
| 195 |
+
ATOM 194 N ALA A 26 8.157 10.458 -2.212 1.00 0.00 N
|
| 196 |
+
ATOM 195 CA ALA A 26 8.283 11.803 -1.655 1.00 0.00 C
|
| 197 |
+
ATOM 196 C ALA A 26 7.973 12.863 -2.707 1.00 0.00 C
|
| 198 |
+
ATOM 197 CB ALA A 26 9.683 12.015 -1.086 1.00 0.00 C
|
| 199 |
+
ATOM 198 O ALA A 26 7.295 13.853 -2.421 1.00 0.00 O
|
| 200 |
+
ATOM 199 N ASN A 27 8.424 12.672 -3.939 1.00 0.00 N
|
| 201 |
+
ATOM 200 CA ASN A 27 8.268 13.723 -4.938 1.00 0.00 C
|
| 202 |
+
ATOM 201 C ASN A 27 7.293 13.311 -6.037 1.00 0.00 C
|
| 203 |
+
ATOM 202 CB ASN A 27 9.624 14.094 -5.543 1.00 0.00 C
|
| 204 |
+
ATOM 203 O ASN A 27 7.359 13.825 -7.155 1.00 0.00 O
|
| 205 |
+
ATOM 204 CG ASN A 27 10.562 14.723 -4.530 1.00 0.00 C
|
| 206 |
+
ATOM 205 ND2 ASN A 27 11.843 14.384 -4.620 1.00 0.00 N
|
| 207 |
+
ATOM 206 OD1 ASN A 27 10.139 15.505 -3.676 1.00 0.00 O
|
| 208 |
+
ATOM 207 N ARG A 28 6.370 12.415 -5.641 1.00 0.00 N
|
| 209 |
+
ATOM 208 CA ARG A 28 5.358 11.963 -6.590 1.00 0.00 C
|
| 210 |
+
ATOM 209 C ARG A 28 4.021 12.652 -6.335 1.00 0.00 C
|
| 211 |
+
ATOM 210 CB ARG A 28 5.188 10.444 -6.514 1.00 0.00 C
|
| 212 |
+
ATOM 211 O ARG A 28 3.835 13.295 -5.300 1.00 0.00 O
|
| 213 |
+
ATOM 212 CG ARG A 28 6.464 9.667 -6.794 1.00 0.00 C
|
| 214 |
+
ATOM 213 CD ARG A 28 6.900 9.802 -8.246 1.00 0.00 C
|
| 215 |
+
ATOM 214 NE ARG A 28 7.866 8.772 -8.617 1.00 0.00 N
|
| 216 |
+
ATOM 215 NH1 ARG A 28 8.734 9.941 -10.412 1.00 0.00 N
|
| 217 |
+
ATOM 216 NH2 ARG A 28 9.551 7.865 -9.887 1.00 0.00 N
|
| 218 |
+
ATOM 217 CZ ARG A 28 8.715 8.862 -9.637 1.00 0.00 C
|
| 219 |
+
ATOM 218 N SER A 29 3.200 12.573 -7.278 1.00 0.00 N
|
| 220 |
+
ATOM 219 CA SER A 29 1.870 13.161 -7.154 1.00 0.00 C
|
| 221 |
+
ATOM 220 C SER A 29 1.028 12.414 -6.124 1.00 0.00 C
|
| 222 |
+
ATOM 221 CB SER A 29 1.155 13.161 -8.506 1.00 0.00 C
|
| 223 |
+
ATOM 222 O SER A 29 1.227 11.217 -5.905 1.00 0.00 O
|
| 224 |
+
ATOM 223 OG SER A 29 1.864 13.946 -9.449 1.00 0.00 O
|
| 225 |
+
ATOM 224 N ASP A 30 0.142 13.170 -5.535 1.00 0.00 N
|
| 226 |
+
ATOM 225 CA ASP A 30 -0.863 12.541 -4.683 1.00 0.00 C
|
| 227 |
+
ATOM 226 C ASP A 30 -1.570 11.403 -5.417 1.00 0.00 C
|
| 228 |
+
ATOM 227 CB ASP A 30 -1.885 13.574 -4.206 1.00 0.00 C
|
| 229 |
+
ATOM 228 O ASP A 30 -1.926 11.541 -6.589 1.00 0.00 O
|
| 230 |
+
ATOM 229 CG ASP A 30 -1.378 14.423 -3.054 1.00 0.00 C
|
| 231 |
+
ATOM 230 OD1 ASP A 30 -0.249 14.184 -2.572 1.00 0.00 O
|
| 232 |
+
ATOM 231 OD2 ASP A 30 -2.113 15.337 -2.623 1.00 0.00 O
|
| 233 |
+
ATOM 232 N GLY A 31 -1.658 10.272 -4.725 1.00 0.00 N
|
| 234 |
+
ATOM 233 CA GLY A 31 -2.309 9.117 -5.322 1.00 0.00 C
|
| 235 |
+
ATOM 234 C GLY A 31 -1.331 8.094 -5.867 1.00 0.00 C
|
| 236 |
+
ATOM 235 O GLY A 31 -1.728 6.996 -6.262 1.00 0.00 O
|
| 237 |
+
ATOM 236 N THR A 32 -0.101 8.460 -5.972 1.00 0.00 N
|
| 238 |
+
ATOM 237 CA THR A 32 0.917 7.486 -6.349 1.00 0.00 C
|
| 239 |
+
ATOM 238 C THR A 32 1.155 6.489 -5.219 1.00 0.00 C
|
| 240 |
+
ATOM 239 CB THR A 32 2.244 8.178 -6.714 1.00 0.00 C
|
| 241 |
+
ATOM 240 O THR A 32 1.298 6.879 -4.058 1.00 0.00 O
|
| 242 |
+
ATOM 241 CG2 THR A 32 3.271 7.168 -7.217 1.00 0.00 C
|
| 243 |
+
ATOM 242 OG1 THR A 32 2.002 9.148 -7.741 1.00 0.00 O
|
| 244 |
+
ATOM 243 N PHE A 33 1.216 5.228 -5.578 1.00 0.00 N
|
| 245 |
+
ATOM 244 CA PHE A 33 1.280 4.219 -4.527 1.00 0.00 C
|
| 246 |
+
ATOM 245 C PHE A 33 2.180 3.062 -4.944 1.00 0.00 C
|
| 247 |
+
ATOM 246 CB PHE A 33 -0.121 3.700 -4.193 1.00 0.00 C
|
| 248 |
+
ATOM 247 O PHE A 33 2.443 2.869 -6.132 1.00 0.00 O
|
| 249 |
+
ATOM 248 CG PHE A 33 -0.691 2.776 -5.235 1.00 0.00 C
|
| 250 |
+
ATOM 249 CD1 PHE A 33 -1.276 3.283 -6.389 1.00 0.00 C
|
| 251 |
+
ATOM 250 CD2 PHE A 33 -0.643 1.399 -5.061 1.00 0.00 C
|
| 252 |
+
ATOM 251 CE1 PHE A 33 -1.804 2.430 -7.356 1.00 0.00 C
|
| 253 |
+
ATOM 252 CE2 PHE A 33 -1.168 0.540 -6.021 1.00 0.00 C
|
| 254 |
+
ATOM 253 CZ PHE A 33 -1.749 1.058 -7.168 1.00 0.00 C
|
| 255 |
+
ATOM 254 N LEU A 34 2.593 2.246 -3.996 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA LEU A 34 3.257 0.961 -4.193 1.00 0.00 C
|
| 257 |
+
ATOM 256 C LEU A 34 2.845 -0.034 -3.113 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB LEU A 34 4.778 1.136 -4.188 1.00 0.00 C
|
| 259 |
+
ATOM 258 O LEU A 34 2.349 0.361 -2.055 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG LEU A 34 5.386 1.747 -2.925 1.00 0.00 C
|
| 261 |
+
ATOM 260 CD1 LEU A 34 5.504 0.692 -1.830 1.00 0.00 C
|
| 262 |
+
ATOM 261 CD2 LEU A 34 6.748 2.361 -3.230 1.00 0.00 C
|
| 263 |
+
ATOM 262 N VAL A 35 2.934 -1.260 -3.408 1.00 0.00 N
|
| 264 |
+
ATOM 263 CA VAL A 35 2.745 -2.363 -2.471 1.00 0.00 C
|
| 265 |
+
ATOM 264 C VAL A 35 4.086 -3.034 -2.184 1.00 0.00 C
|
| 266 |
+
ATOM 265 CB VAL A 35 1.736 -3.400 -3.013 1.00 0.00 C
|
| 267 |
+
ATOM 266 O VAL A 35 4.795 -3.441 -3.107 1.00 0.00 O
|
| 268 |
+
ATOM 267 CG1 VAL A 35 1.565 -4.554 -2.025 1.00 0.00 C
|
| 269 |
+
ATOM 268 CG2 VAL A 35 0.391 -2.736 -3.300 1.00 0.00 C
|
| 270 |
+
ATOM 269 N ARG A 36 4.426 -3.091 -0.953 1.00 0.00 N
|
| 271 |
+
ATOM 270 CA ARG A 36 5.722 -3.633 -0.558 1.00 0.00 C
|
| 272 |
+
ATOM 271 C ARG A 36 5.554 -4.812 0.396 1.00 0.00 C
|
| 273 |
+
ATOM 272 CB ARG A 36 6.582 -2.549 0.095 1.00 0.00 C
|
| 274 |
+
ATOM 273 O ARG A 36 4.530 -4.929 1.072 1.00 0.00 O
|
| 275 |
+
ATOM 274 CG ARG A 36 5.970 -1.949 1.350 1.00 0.00 C
|
| 276 |
+
ATOM 275 CD ARG A 36 6.832 -0.830 1.919 1.00 0.00 C
|
| 277 |
+
ATOM 276 NE ARG A 36 6.224 -0.230 3.103 1.00 0.00 N
|
| 278 |
+
ATOM 277 NH1 ARG A 36 7.034 -1.815 4.576 1.00 0.00 N
|
| 279 |
+
ATOM 278 NH2 ARG A 36 5.739 -0.086 5.344 1.00 0.00 N
|
| 280 |
+
ATOM 279 CZ ARG A 36 6.334 -0.712 4.337 1.00 0.00 C
|
| 281 |
+
ATOM 280 N GLN A 37 6.567 -5.602 0.353 1.00 0.00 N
|
| 282 |
+
ATOM 281 CA GLN A 37 6.692 -6.666 1.344 1.00 0.00 C
|
| 283 |
+
ATOM 282 C GLN A 37 7.563 -6.224 2.517 1.00 0.00 C
|
| 284 |
+
ATOM 283 CB GLN A 37 7.271 -7.929 0.707 1.00 0.00 C
|
| 285 |
+
ATOM 284 O GLN A 37 8.642 -5.661 2.320 1.00 0.00 O
|
| 286 |
+
ATOM 285 CG GLN A 37 6.289 -8.673 -0.188 1.00 0.00 C
|
| 287 |
+
ATOM 286 CD GLN A 37 6.892 -9.912 -0.820 1.00 0.00 C
|
| 288 |
+
ATOM 287 NE2 GLN A 37 6.104 -10.978 -0.906 1.00 0.00 N
|
| 289 |
+
ATOM 288 OE1 GLN A 37 8.057 -9.911 -1.230 1.00 0.00 O
|
| 290 |
+
ATOM 289 N ARG A 38 7.035 -6.467 3.680 1.00 0.00 N
|
| 291 |
+
ATOM 290 CA ARG A 38 7.817 -6.091 4.853 1.00 0.00 C
|
| 292 |
+
ATOM 291 C ARG A 38 9.051 -6.977 4.995 1.00 0.00 C
|
| 293 |
+
ATOM 292 CB ARG A 38 6.963 -6.175 6.120 1.00 0.00 C
|
| 294 |
+
ATOM 293 O ARG A 38 8.969 -8.196 4.829 1.00 0.00 O
|
| 295 |
+
ATOM 294 CG ARG A 38 5.824 -5.169 6.162 1.00 0.00 C
|
| 296 |
+
ATOM 295 CD ARG A 38 5.038 -5.261 7.463 1.00 0.00 C
|
| 297 |
+
ATOM 296 NE ARG A 38 5.819 -4.782 8.599 1.00 0.00 N
|
| 298 |
+
ATOM 297 NH1 ARG A 38 4.283 -5.438 10.195 1.00 0.00 N
|
| 299 |
+
ATOM 298 NH2 ARG A 38 6.231 -4.407 10.827 1.00 0.00 N
|
| 300 |
+
ATOM 299 CZ ARG A 38 5.443 -4.877 9.872 1.00 0.00 C
|
| 301 |
+
ATOM 300 N VAL A 39 10.167 -6.348 5.272 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA VAL A 39 11.451 -7.039 5.308 1.00 0.00 C
|
| 303 |
+
ATOM 302 C VAL A 39 11.485 -8.007 6.487 1.00 0.00 C
|
| 304 |
+
ATOM 303 CB VAL A 39 12.629 -6.044 5.402 1.00 0.00 C
|
| 305 |
+
ATOM 304 O VAL A 39 12.066 -9.091 6.393 1.00 0.00 O
|
| 306 |
+
ATOM 305 CG1 VAL A 39 13.956 -6.788 5.545 1.00 0.00 C
|
| 307 |
+
ATOM 306 CG2 VAL A 39 12.654 -5.130 4.177 1.00 0.00 C
|
| 308 |
+
ATOM 307 N LYS A 40 10.837 -7.691 7.530 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA LYS A 40 10.924 -8.531 8.722 1.00 0.00 C
|
| 310 |
+
ATOM 309 C LYS A 40 10.006 -9.744 8.606 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB LYS A 40 10.572 -7.725 9.973 1.00 0.00 C
|
| 312 |
+
ATOM 311 O LYS A 40 10.243 -10.770 9.246 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG LYS A 40 11.606 -6.670 10.340 1.00 0.00 C
|
| 314 |
+
ATOM 313 CD LYS A 40 11.263 -5.986 11.658 1.00 0.00 C
|
| 315 |
+
ATOM 314 CE LYS A 40 12.301 -4.937 12.031 1.00 0.00 C
|
| 316 |
+
ATOM 315 NZ LYS A 40 11.939 -4.224 13.293 1.00 0.00 N
|
| 317 |
+
ATOM 316 N ASP A 41 8.966 -9.662 7.881 1.00 0.00 N
|
| 318 |
+
ATOM 317 CA ASP A 41 8.003 -10.740 7.679 1.00 0.00 C
|
| 319 |
+
ATOM 318 C ASP A 41 7.492 -10.756 6.241 1.00 0.00 C
|
| 320 |
+
ATOM 319 CB ASP A 41 6.830 -10.601 8.653 1.00 0.00 C
|
| 321 |
+
ATOM 320 O ASP A 41 6.637 -9.948 5.870 1.00 0.00 O
|
| 322 |
+
ATOM 321 CG ASP A 41 5.953 -11.839 8.704 1.00 0.00 C
|
| 323 |
+
ATOM 322 OD1 ASP A 41 5.996 -12.657 7.760 1.00 0.00 O
|
| 324 |
+
ATOM 323 OD2 ASP A 41 5.209 -11.996 9.695 1.00 0.00 O
|
| 325 |
+
ATOM 324 N ALA A 42 8.083 -11.668 5.554 1.00 0.00 N
|
| 326 |
+
ATOM 325 CA ALA A 42 7.850 -11.756 4.115 1.00 0.00 C
|
| 327 |
+
ATOM 326 C ALA A 42 6.377 -12.019 3.813 1.00 0.00 C
|
| 328 |
+
ATOM 327 CB ALA A 42 8.720 -12.849 3.500 1.00 0.00 C
|
| 329 |
+
ATOM 328 O ALA A 42 5.916 -11.792 2.692 1.00 0.00 O
|
| 330 |
+
ATOM 329 N ALA A 43 5.619 -12.540 4.687 1.00 0.00 N
|
| 331 |
+
ATOM 330 CA ALA A 43 4.206 -12.816 4.441 1.00 0.00 C
|
| 332 |
+
ATOM 331 C ALA A 43 3.363 -11.556 4.614 1.00 0.00 C
|
| 333 |
+
ATOM 332 CB ALA A 43 3.708 -13.918 5.375 1.00 0.00 C
|
| 334 |
+
ATOM 333 O ALA A 43 2.175 -11.546 4.281 1.00 0.00 O
|
| 335 |
+
ATOM 334 N GLU A 44 4.020 -10.549 5.093 1.00 0.00 N
|
| 336 |
+
ATOM 335 CA GLU A 44 3.278 -9.325 5.378 1.00 0.00 C
|
| 337 |
+
ATOM 336 C GLU A 44 3.509 -8.274 4.295 1.00 0.00 C
|
| 338 |
+
ATOM 337 CB GLU A 44 3.671 -8.764 6.747 1.00 0.00 C
|
| 339 |
+
ATOM 338 O GLU A 44 4.638 -8.087 3.835 1.00 0.00 O
|
| 340 |
+
ATOM 339 CG GLU A 44 3.241 -9.639 7.915 1.00 0.00 C
|
| 341 |
+
ATOM 340 CD GLU A 44 3.534 -9.016 9.271 1.00 0.00 C
|
| 342 |
+
ATOM 341 OE1 GLU A 44 4.097 -7.898 9.316 1.00 0.00 O
|
| 343 |
+
ATOM 342 OE2 GLU A 44 3.200 -9.651 10.296 1.00 0.00 O
|
| 344 |
+
ATOM 343 N PHE A 45 2.450 -7.601 3.864 1.00 0.00 N
|
| 345 |
+
ATOM 344 CA PHE A 45 2.476 -6.566 2.837 1.00 0.00 C
|
| 346 |
+
ATOM 345 C PHE A 45 1.946 -5.246 3.386 1.00 0.00 C
|
| 347 |
+
ATOM 346 CB PHE A 45 1.655 -6.996 1.618 1.00 0.00 C
|
| 348 |
+
ATOM 347 O PHE A 45 1.211 -5.229 4.377 1.00 0.00 O
|
| 349 |
+
ATOM 348 CG PHE A 45 2.194 -8.215 0.921 1.00 0.00 C
|
| 350 |
+
ATOM 349 CD1 PHE A 45 3.109 -8.091 -0.118 1.00 0.00 C
|
| 351 |
+
ATOM 350 CD2 PHE A 45 1.789 -9.486 1.306 1.00 0.00 C
|
| 352 |
+
ATOM 351 CE1 PHE A 45 3.611 -9.218 -0.765 1.00 0.00 C
|
| 353 |
+
ATOM 352 CE2 PHE A 45 2.285 -10.617 0.665 1.00 0.00 C
|
| 354 |
+
ATOM 353 CZ PHE A 45 3.196 -10.480 -0.371 1.00 0.00 C
|
| 355 |
+
ATOM 354 N ALA A 46 2.321 -4.230 2.809 1.00 0.00 N
|
| 356 |
+
ATOM 355 CA ALA A 46 1.816 -2.895 3.118 1.00 0.00 C
|
| 357 |
+
ATOM 356 C ALA A 46 1.661 -2.060 1.851 1.00 0.00 C
|
| 358 |
+
ATOM 357 CB ALA A 46 2.745 -2.191 4.104 1.00 0.00 C
|
| 359 |
+
ATOM 358 O ALA A 46 2.455 -2.185 0.915 1.00 0.00 O
|
| 360 |
+
ATOM 359 N ILE A 47 0.638 -1.287 1.816 1.00 0.00 N
|
| 361 |
+
ATOM 360 CA ILE A 47 0.471 -0.255 0.799 1.00 0.00 C
|
| 362 |
+
ATOM 361 C ILE A 47 1.062 1.062 1.298 1.00 0.00 C
|
| 363 |
+
ATOM 362 CB ILE A 47 -1.016 -0.067 0.424 1.00 0.00 C
|
| 364 |
+
ATOM 363 O ILE A 47 0.780 1.490 2.420 1.00 0.00 O
|
| 365 |
+
ATOM 364 CG1 ILE A 47 -1.597 -1.374 -0.129 1.00 0.00 C
|
| 366 |
+
ATOM 365 CG2 ILE A 47 -1.179 1.074 -0.585 1.00 0.00 C
|
| 367 |
+
ATOM 366 CD1 ILE A 47 -3.119 -1.422 -0.135 1.00 0.00 C
|
| 368 |
+
ATOM 367 N SER A 48 1.931 1.665 0.553 1.00 0.00 N
|
| 369 |
+
ATOM 368 CA SER A 48 2.378 3.038 0.767 1.00 0.00 C
|
| 370 |
+
ATOM 369 C SER A 48 1.826 3.973 -0.304 1.00 0.00 C
|
| 371 |
+
ATOM 370 CB SER A 48 3.905 3.109 0.779 1.00 0.00 C
|
| 372 |
+
ATOM 371 O SER A 48 1.948 3.697 -1.499 1.00 0.00 O
|
| 373 |
+
ATOM 372 OG SER A 48 4.439 2.298 1.813 1.00 0.00 O
|
| 374 |
+
ATOM 373 N ILE A 49 1.232 5.090 0.148 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA ILE A 49 0.606 5.986 -0.818 1.00 0.00 C
|
| 376 |
+
ATOM 375 C ILE A 49 0.898 7.436 -0.441 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB ILE A 49 -0.919 5.750 -0.902 1.00 0.00 C
|
| 378 |
+
ATOM 377 O ILE A 49 0.818 7.808 0.733 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG1 ILE A 49 -1.547 6.690 -1.937 1.00 0.00 C
|
| 380 |
+
ATOM 379 CG2 ILE A 49 -1.571 5.934 0.472 1.00 0.00 C
|
| 381 |
+
ATOM 380 CD1 ILE A 49 -2.961 6.300 -2.350 1.00 0.00 C
|
| 382 |
+
ATOM 381 N LYS A 50 1.188 8.206 -1.467 1.00 0.00 N
|
| 383 |
+
ATOM 382 CA LYS A 50 1.352 9.647 -1.304 1.00 0.00 C
|
| 384 |
+
ATOM 383 C LYS A 50 -0.001 10.343 -1.185 1.00 0.00 C
|
| 385 |
+
ATOM 384 CB LYS A 50 2.142 10.234 -2.474 1.00 0.00 C
|
| 386 |
+
ATOM 385 O LYS A 50 -0.835 10.249 -2.087 1.00 0.00 O
|
| 387 |
+
ATOM 386 CG LYS A 50 2.374 11.735 -2.375 1.00 0.00 C
|
| 388 |
+
ATOM 387 CD LYS A 50 3.415 12.071 -1.315 1.00 0.00 C
|
| 389 |
+
ATOM 388 CE LYS A 50 3.775 13.549 -1.333 1.00 0.00 C
|
| 390 |
+
ATOM 389 NZ LYS A 50 5.121 13.800 -0.737 1.00 0.00 N
|
| 391 |
+
ATOM 390 N TYR A 51 -0.196 11.001 -0.047 1.00 0.00 N
|
| 392 |
+
ATOM 391 CA TYR A 51 -1.439 11.724 0.199 1.00 0.00 C
|
| 393 |
+
ATOM 392 C TYR A 51 -1.189 12.965 1.046 1.00 0.00 C
|
| 394 |
+
ATOM 393 CB TYR A 51 -2.460 10.817 0.891 1.00 0.00 C
|
| 395 |
+
ATOM 394 O TYR A 51 -0.660 12.872 2.156 1.00 0.00 O
|
| 396 |
+
ATOM 395 CG TYR A 51 -3.809 11.463 1.089 1.00 0.00 C
|
| 397 |
+
ATOM 396 CD1 TYR A 51 -4.667 11.675 0.012 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD2 TYR A 51 -4.230 11.865 2.353 1.00 0.00 C
|
| 399 |
+
ATOM 398 CE1 TYR A 51 -5.911 12.271 0.189 1.00 0.00 C
|
| 400 |
+
ATOM 399 CE2 TYR A 51 -5.472 12.463 2.542 1.00 0.00 C
|
| 401 |
+
ATOM 400 OH TYR A 51 -7.534 13.252 1.637 1.00 0.00 O
|
| 402 |
+
ATOM 401 CZ TYR A 51 -6.304 12.661 1.456 1.00 0.00 C
|
| 403 |
+
ATOM 402 N ASN A 52 -1.641 14.105 0.533 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA ASN A 52 -1.534 15.393 1.211 1.00 0.00 C
|
| 405 |
+
ATOM 404 C ASN A 52 -0.115 15.645 1.714 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB ASN A 52 -2.529 15.474 2.371 1.00 0.00 C
|
| 407 |
+
ATOM 406 O ASN A 52 0.088 15.936 2.894 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG ASN A 52 -3.957 15.672 1.900 1.00 0.00 C
|
| 409 |
+
ATOM 408 ND2 ASN A 52 -4.903 15.602 2.831 1.00 0.00 N
|
| 410 |
+
ATOM 409 OD1 ASN A 52 -4.209 15.885 0.712 1.00 0.00 O
|
| 411 |
+
ATOM 410 N VAL A 53 0.870 15.513 0.945 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA VAL A 53 2.269 15.849 1.185 1.00 0.00 C
|
| 413 |
+
ATOM 412 C VAL A 53 2.890 14.832 2.140 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB VAL A 53 2.420 17.277 1.756 1.00 0.00 C
|
| 415 |
+
ATOM 414 O VAL A 53 4.054 14.961 2.525 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG1 VAL A 53 3.895 17.647 1.903 1.00 0.00 C
|
| 417 |
+
ATOM 416 CG2 VAL A 53 1.697 18.287 0.867 1.00 0.00 C
|
| 418 |
+
ATOM 417 N GLU A 54 2.067 13.789 2.487 1.00 0.00 N
|
| 419 |
+
ATOM 418 CA GLU A 54 2.627 12.742 3.335 1.00 0.00 C
|
| 420 |
+
ATOM 419 C GLU A 54 2.484 11.369 2.684 1.00 0.00 C
|
| 421 |
+
ATOM 420 CB GLU A 54 1.954 12.745 4.710 1.00 0.00 C
|
| 422 |
+
ATOM 421 O GLU A 54 1.646 11.181 1.799 1.00 0.00 O
|
| 423 |
+
ATOM 422 CG GLU A 54 2.185 14.021 5.506 1.00 0.00 C
|
| 424 |
+
ATOM 423 CD GLU A 54 1.568 13.982 6.895 1.00 0.00 C
|
| 425 |
+
ATOM 424 OE1 GLU A 54 0.769 13.061 7.179 1.00 0.00 O
|
| 426 |
+
ATOM 425 OE2 GLU A 54 1.886 14.881 7.705 1.00 0.00 O
|
| 427 |
+
ATOM 426 N VAL A 55 3.330 10.507 3.078 1.00 0.00 N
|
| 428 |
+
ATOM 427 CA VAL A 55 3.184 9.110 2.680 1.00 0.00 C
|
| 429 |
+
ATOM 428 C VAL A 55 2.445 8.338 3.771 1.00 0.00 C
|
| 430 |
+
ATOM 429 CB VAL A 55 4.554 8.455 2.397 1.00 0.00 C
|
| 431 |
+
ATOM 430 O VAL A 55 2.872 8.322 4.928 1.00 0.00 O
|
| 432 |
+
ATOM 431 CG1 VAL A 55 4.379 6.990 1.998 1.00 0.00 C
|
| 433 |
+
ATOM 432 CG2 VAL A 55 5.297 9.223 1.306 1.00 0.00 C
|
| 434 |
+
ATOM 433 N LYS A 56 1.345 7.781 3.471 1.00 0.00 N
|
| 435 |
+
ATOM 434 CA LYS A 56 0.569 6.940 4.376 1.00 0.00 C
|
| 436 |
+
ATOM 435 C LYS A 56 0.882 5.463 4.160 1.00 0.00 C
|
| 437 |
+
ATOM 436 CB LYS A 56 -0.929 7.190 4.190 1.00 0.00 C
|
| 438 |
+
ATOM 437 O LYS A 56 1.086 5.025 3.026 1.00 0.00 O
|
| 439 |
+
ATOM 438 CG LYS A 56 -1.328 8.655 4.285 1.00 0.00 C
|
| 440 |
+
ATOM 439 CD LYS A 56 -1.153 9.191 5.700 1.00 0.00 C
|
| 441 |
+
ATOM 440 CE LYS A 56 -1.608 10.641 5.811 1.00 0.00 C
|
| 442 |
+
ATOM 441 NZ LYS A 56 -1.375 11.192 7.179 1.00 0.00 N
|
| 443 |
+
ATOM 442 N HIS A 57 0.923 4.709 5.238 1.00 0.00 N
|
| 444 |
+
ATOM 443 CA HIS A 57 1.205 3.279 5.192 1.00 0.00 C
|
| 445 |
+
ATOM 444 C HIS A 57 0.031 2.468 5.726 1.00 0.00 C
|
| 446 |
+
ATOM 445 CB HIS A 57 2.472 2.958 5.989 1.00 0.00 C
|
| 447 |
+
ATOM 446 O HIS A 57 -0.432 2.699 6.847 1.00 0.00 O
|
| 448 |
+
ATOM 447 CG HIS A 57 3.671 3.735 5.549 1.00 0.00 C
|
| 449 |
+
ATOM 448 CD2 HIS A 57 4.241 4.852 6.057 1.00 0.00 C
|
| 450 |
+
ATOM 449 ND1 HIS A 57 4.428 3.378 4.454 1.00 0.00 N
|
| 451 |
+
ATOM 450 CE1 HIS A 57 5.415 4.245 4.307 1.00 0.00 C
|
| 452 |
+
ATOM 451 NE2 HIS A 57 5.325 5.150 5.267 1.00 0.00 N
|
| 453 |
+
ATOM 452 N ILE A 58 -0.444 1.584 4.899 1.00 0.00 N
|
| 454 |
+
ATOM 453 CA ILE A 58 -1.593 0.746 5.229 1.00 0.00 C
|
| 455 |
+
ATOM 454 C ILE A 58 -1.160 -0.716 5.302 1.00 0.00 C
|
| 456 |
+
ATOM 455 CB ILE A 58 -2.731 0.917 4.199 1.00 0.00 C
|
| 457 |
+
ATOM 456 O ILE A 58 -0.766 -1.305 4.292 1.00 0.00 O
|
| 458 |
+
ATOM 457 CG1 ILE A 58 -3.146 2.390 4.102 1.00 0.00 C
|
| 459 |
+
ATOM 458 CG2 ILE A 58 -3.929 0.035 4.566 1.00 0.00 C
|
| 460 |
+
ATOM 459 CD1 ILE A 58 -4.005 2.713 2.888 1.00 0.00 C
|
| 461 |
+
ATOM 460 N LYS A 59 -1.286 -1.274 6.454 1.00 0.00 N
|
| 462 |
+
ATOM 461 CA LYS A 59 -0.967 -2.688 6.625 1.00 0.00 C
|
| 463 |
+
ATOM 462 C LYS A 59 -2.009 -3.573 5.945 1.00 0.00 C
|
| 464 |
+
ATOM 463 CB LYS A 59 -0.871 -3.040 8.110 1.00 0.00 C
|
| 465 |
+
ATOM 464 O LYS A 59 -3.211 -3.341 6.079 1.00 0.00 O
|
| 466 |
+
ATOM 465 CG LYS A 59 -0.431 -4.471 8.380 1.00 0.00 C
|
| 467 |
+
ATOM 466 CD LYS A 59 -0.315 -4.749 9.873 1.00 0.00 C
|
| 468 |
+
ATOM 467 CE LYS A 59 0.110 -6.186 10.145 1.00 0.00 C
|
| 469 |
+
ATOM 468 NZ LYS A 59 0.236 -6.459 11.608 1.00 0.00 N
|
| 470 |
+
ATOM 469 N ILE A 60 -1.495 -4.577 5.196 1.00 0.00 N
|
| 471 |
+
ATOM 470 CA ILE A 60 -2.383 -5.589 4.631 1.00 0.00 C
|
| 472 |
+
ATOM 471 C ILE A 60 -2.374 -6.832 5.516 1.00 0.00 C
|
| 473 |
+
ATOM 472 CB ILE A 60 -1.976 -5.955 3.187 1.00 0.00 C
|
| 474 |
+
ATOM 473 O ILE A 60 -1.329 -7.457 5.712 1.00 0.00 O
|
| 475 |
+
ATOM 474 CG1 ILE A 60 -1.988 -4.708 2.296 1.00 0.00 C
|
| 476 |
+
ATOM 475 CG2 ILE A 60 -2.901 -7.039 2.624 1.00 0.00 C
|
| 477 |
+
ATOM 476 CD1 ILE A 60 -1.315 -4.906 0.945 1.00 0.00 C
|
| 478 |
+
ATOM 477 N MET A 61 -3.430 -7.139 6.046 1.00 0.00 N
|
| 479 |
+
ATOM 478 CA MET A 61 -3.576 -8.316 6.898 1.00 0.00 C
|
| 480 |
+
ATOM 479 C MET A 61 -3.865 -9.560 6.064 1.00 0.00 C
|
| 481 |
+
ATOM 480 CB MET A 61 -4.692 -8.102 7.923 1.00 0.00 C
|
| 482 |
+
ATOM 481 O MET A 61 -4.706 -9.527 5.164 1.00 0.00 O
|
| 483 |
+
ATOM 482 CG MET A 61 -4.449 -6.929 8.858 1.00 0.00 C
|
| 484 |
+
ATOM 483 SD MET A 61 -5.963 -6.427 9.765 1.00 0.00 S
|
| 485 |
+
ATOM 484 CE MET A 61 -6.868 -5.587 8.435 1.00 0.00 C
|
| 486 |
+
ATOM 485 N THR A 62 -3.112 -10.619 6.352 1.00 0.00 N
|
| 487 |
+
ATOM 486 CA THR A 62 -3.284 -11.884 5.646 1.00 0.00 C
|
| 488 |
+
ATOM 487 C THR A 62 -3.667 -12.997 6.617 1.00 0.00 C
|
| 489 |
+
ATOM 488 CB THR A 62 -2.004 -12.278 4.887 1.00 0.00 C
|
| 490 |
+
ATOM 489 O THR A 62 -2.933 -13.279 7.567 1.00 0.00 O
|
| 491 |
+
ATOM 490 CG2 THR A 62 -1.653 -11.244 3.823 1.00 0.00 C
|
| 492 |
+
ATOM 491 OG1 THR A 62 -0.917 -12.379 5.815 1.00 0.00 O
|
| 493 |
+
ATOM 492 N ALA A 63 -4.782 -13.112 6.983 1.00 0.00 N
|
| 494 |
+
ATOM 493 CA ALA A 63 -5.288 -14.192 7.825 1.00 0.00 C
|
| 495 |
+
ATOM 494 C ALA A 63 -6.192 -15.131 7.031 1.00 0.00 C
|
| 496 |
+
ATOM 495 CB ALA A 63 -6.038 -13.623 9.026 1.00 0.00 C
|
| 497 |
+
ATOM 496 O ALA A 63 -7.008 -14.679 6.223 1.00 0.00 O
|
| 498 |
+
ATOM 497 N GLU A 64 -5.986 -16.486 7.186 1.00 0.00 N
|
| 499 |
+
ATOM 498 CA GLU A 64 -6.787 -17.536 6.564 1.00 0.00 C
|
| 500 |
+
ATOM 499 C GLU A 64 -6.719 -17.455 5.042 1.00 0.00 C
|
| 501 |
+
ATOM 500 CB GLU A 64 -8.243 -17.447 7.030 1.00 0.00 C
|
| 502 |
+
ATOM 501 O GLU A 64 -7.706 -17.724 4.356 1.00 0.00 O
|
| 503 |
+
ATOM 502 CG GLU A 64 -8.427 -17.682 8.522 1.00 0.00 C
|
| 504 |
+
ATOM 503 CD GLU A 64 -9.871 -17.546 8.978 1.00 0.00 C
|
| 505 |
+
ATOM 504 OE1 GLU A 64 -10.755 -17.295 8.127 1.00 0.00 O
|
| 506 |
+
ATOM 505 OE2 GLU A 64 -10.120 -17.689 10.196 1.00 0.00 O
|
| 507 |
+
ATOM 506 N GLY A 65 -5.634 -16.932 4.579 1.00 0.00 N
|
| 508 |
+
ATOM 507 CA GLY A 65 -5.410 -16.920 3.142 1.00 0.00 C
|
| 509 |
+
ATOM 508 C GLY A 65 -6.114 -15.775 2.438 1.00 0.00 C
|
| 510 |
+
ATOM 509 O GLY A 65 -6.177 -15.740 1.207 1.00 0.00 O
|
| 511 |
+
ATOM 510 N LEU A 66 -6.685 -14.891 3.201 1.00 0.00 N
|
| 512 |
+
ATOM 511 CA LEU A 66 -7.367 -13.737 2.627 1.00 0.00 C
|
| 513 |
+
ATOM 512 C LEU A 66 -6.582 -12.456 2.888 1.00 0.00 C
|
| 514 |
+
ATOM 513 CB LEU A 66 -8.780 -13.608 3.202 1.00 0.00 C
|
| 515 |
+
ATOM 514 O LEU A 66 -5.806 -12.382 3.844 1.00 0.00 O
|
| 516 |
+
ATOM 515 CG LEU A 66 -9.730 -14.777 2.936 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD1 LEU A 66 -11.007 -14.621 3.755 1.00 0.00 C
|
| 518 |
+
ATOM 517 CD2 LEU A 66 -10.051 -14.878 1.449 1.00 0.00 C
|
| 519 |
+
ATOM 518 N TYR A 67 -6.759 -11.501 1.993 1.00 0.00 N
|
| 520 |
+
ATOM 519 CA TYR A 67 -6.099 -10.203 2.084 1.00 0.00 C
|
| 521 |
+
ATOM 520 C TYR A 67 -7.100 -9.105 2.418 1.00 0.00 C
|
| 522 |
+
ATOM 521 CB TYR A 67 -5.378 -9.874 0.773 1.00 0.00 C
|
| 523 |
+
ATOM 522 O TYR A 67 -8.146 -8.991 1.773 1.00 0.00 O
|
| 524 |
+
ATOM 523 CG TYR A 67 -4.267 -10.836 0.433 1.00 0.00 C
|
| 525 |
+
ATOM 524 CD1 TYR A 67 -2.935 -10.507 0.677 1.00 0.00 C
|
| 526 |
+
ATOM 525 CD2 TYR A 67 -4.545 -12.076 -0.134 1.00 0.00 C
|
| 527 |
+
ATOM 526 CE1 TYR A 67 -1.907 -11.390 0.363 1.00 0.00 C
|
| 528 |
+
ATOM 527 CE2 TYR A 67 -3.525 -12.966 -0.451 1.00 0.00 C
|
| 529 |
+
ATOM 528 OH TYR A 67 -1.197 -13.493 -0.511 1.00 0.00 O
|
| 530 |
+
ATOM 529 CZ TYR A 67 -2.211 -12.615 -0.199 1.00 0.00 C
|
| 531 |
+
ATOM 530 N ARG A 68 -6.711 -8.264 3.383 1.00 0.00 N
|
| 532 |
+
ATOM 531 CA ARG A 68 -7.597 -7.158 3.734 1.00 0.00 C
|
| 533 |
+
ATOM 532 C ARG A 68 -6.819 -6.018 4.381 1.00 0.00 C
|
| 534 |
+
ATOM 533 CB ARG A 68 -8.707 -7.635 4.674 1.00 0.00 C
|
| 535 |
+
ATOM 534 O ARG A 68 -5.750 -6.235 4.956 1.00 0.00 O
|
| 536 |
+
ATOM 535 CG ARG A 68 -8.198 -8.209 5.986 1.00 0.00 C
|
| 537 |
+
ATOM 536 CD ARG A 68 -9.317 -8.854 6.793 1.00 0.00 C
|
| 538 |
+
ATOM 537 NE ARG A 68 -9.716 -10.139 6.227 1.00 0.00 N
|
| 539 |
+
ATOM 538 NH1 ARG A 68 -9.169 -11.369 8.104 1.00 0.00 N
|
| 540 |
+
ATOM 539 NH2 ARG A 68 -10.027 -12.415 6.255 1.00 0.00 N
|
| 541 |
+
ATOM 540 CZ ARG A 68 -9.636 -11.304 6.864 1.00 0.00 C
|
| 542 |
+
ATOM 541 N ILE A 69 -7.506 -4.799 4.326 1.00 0.00 N
|
| 543 |
+
ATOM 542 CA ILE A 69 -6.916 -3.666 5.028 1.00 0.00 C
|
| 544 |
+
ATOM 543 C ILE A 69 -7.847 -3.213 6.151 1.00 0.00 C
|
| 545 |
+
ATOM 544 CB ILE A 69 -6.627 -2.492 4.065 1.00 0.00 C
|
| 546 |
+
ATOM 545 O ILE A 69 -7.461 -2.400 6.996 1.00 0.00 O
|
| 547 |
+
ATOM 546 CG1 ILE A 69 -7.932 -1.968 3.455 1.00 0.00 C
|
| 548 |
+
ATOM 547 CG2 ILE A 69 -5.644 -2.921 2.972 1.00 0.00 C
|
| 549 |
+
ATOM 548 CD1 ILE A 69 -7.759 -0.721 2.599 1.00 0.00 C
|
| 550 |
+
ATOM 549 N THR A 70 -9.054 -3.668 6.132 1.00 0.00 N
|
| 551 |
+
ATOM 550 CA THR A 70 -10.044 -3.548 7.196 1.00 0.00 C
|
| 552 |
+
ATOM 551 C THR A 70 -10.813 -4.855 7.368 1.00 0.00 C
|
| 553 |
+
ATOM 552 CB THR A 70 -11.033 -2.402 6.912 1.00 0.00 C
|
| 554 |
+
ATOM 553 O THR A 70 -10.727 -5.748 6.522 1.00 0.00 O
|
| 555 |
+
ATOM 554 CG2 THR A 70 -10.297 -1.127 6.513 1.00 0.00 C
|
| 556 |
+
ATOM 555 OG1 THR A 70 -11.910 -2.788 5.847 1.00 0.00 O
|
| 557 |
+
ATOM 556 N GLU A 71 -11.560 -4.993 8.367 1.00 0.00 N
|
| 558 |
+
ATOM 557 CA GLU A 71 -12.338 -6.201 8.623 1.00 0.00 C
|
| 559 |
+
ATOM 558 C GLU A 71 -13.592 -6.244 7.756 1.00 0.00 C
|
| 560 |
+
ATOM 559 CB GLU A 71 -12.717 -6.292 10.103 1.00 0.00 C
|
| 561 |
+
ATOM 560 O GLU A 71 -14.287 -7.262 7.708 1.00 0.00 O
|
| 562 |
+
ATOM 561 CG GLU A 71 -11.526 -6.468 11.034 1.00 0.00 C
|
| 563 |
+
ATOM 562 CD GLU A 71 -10.791 -7.783 10.826 1.00 0.00 C
|
| 564 |
+
ATOM 563 OE1 GLU A 71 -11.430 -8.776 10.411 1.00 0.00 O
|
| 565 |
+
ATOM 564 OE2 GLU A 71 -9.567 -7.820 11.083 1.00 0.00 O
|
| 566 |
+
ATOM 565 N LYS A 72 -13.903 -5.268 7.069 1.00 0.00 N
|
| 567 |
+
ATOM 566 CA LYS A 72 -15.177 -5.146 6.363 1.00 0.00 C
|
| 568 |
+
ATOM 567 C LYS A 72 -15.128 -5.859 5.015 1.00 0.00 C
|
| 569 |
+
ATOM 568 CB LYS A 72 -15.542 -3.674 6.165 1.00 0.00 C
|
| 570 |
+
ATOM 569 O LYS A 72 -16.156 -6.315 4.511 1.00 0.00 O
|
| 571 |
+
ATOM 570 CG LYS A 72 -15.873 -2.939 7.455 1.00 0.00 C
|
| 572 |
+
ATOM 571 CD LYS A 72 -16.305 -1.504 7.186 1.00 0.00 C
|
| 573 |
+
ATOM 572 CE LYS A 72 -16.631 -0.765 8.477 1.00 0.00 C
|
| 574 |
+
ATOM 573 NZ LYS A 72 -16.971 0.668 8.225 1.00 0.00 N
|
| 575 |
+
ATOM 574 N LYS A 73 -13.967 -5.959 4.506 1.00 0.00 N
|
| 576 |
+
ATOM 575 CA LYS A 73 -13.853 -6.544 3.173 1.00 0.00 C
|
| 577 |
+
ATOM 576 C LYS A 73 -12.569 -7.359 3.039 1.00 0.00 C
|
| 578 |
+
ATOM 577 CB LYS A 73 -13.897 -5.454 2.103 1.00 0.00 C
|
| 579 |
+
ATOM 578 O LYS A 73 -11.495 -6.903 3.434 1.00 0.00 O
|
| 580 |
+
ATOM 579 CG LYS A 73 -14.089 -5.982 0.688 1.00 0.00 C
|
| 581 |
+
ATOM 580 CD LYS A 73 -14.397 -4.858 -0.292 1.00 0.00 C
|
| 582 |
+
ATOM 581 CE LYS A 73 -14.730 -5.397 -1.676 1.00 0.00 C
|
| 583 |
+
ATOM 582 NZ LYS A 73 -16.162 -5.812 -1.779 1.00 0.00 N
|
| 584 |
+
ATOM 583 N ALA A 74 -12.757 -8.541 2.460 1.00 0.00 N
|
| 585 |
+
ATOM 584 CA ALA A 74 -11.634 -9.453 2.261 1.00 0.00 C
|
| 586 |
+
ATOM 585 C ALA A 74 -11.537 -9.895 0.804 1.00 0.00 C
|
| 587 |
+
ATOM 586 CB ALA A 74 -11.768 -10.669 3.175 1.00 0.00 C
|
| 588 |
+
ATOM 587 O ALA A 74 -12.551 -9.987 0.108 1.00 0.00 O
|
| 589 |
+
ATOM 588 N PHE A 75 -10.299 -10.201 0.416 1.00 0.00 N
|
| 590 |
+
ATOM 589 CA PHE A 75 -10.040 -10.585 -0.967 1.00 0.00 C
|
| 591 |
+
ATOM 590 C PHE A 75 -9.201 -11.856 -1.028 1.00 0.00 C
|
| 592 |
+
ATOM 591 CB PHE A 75 -9.332 -9.453 -1.717 1.00 0.00 C
|
| 593 |
+
ATOM 592 O PHE A 75 -8.400 -12.120 -0.130 1.00 0.00 O
|
| 594 |
+
ATOM 593 CG PHE A 75 -10.085 -8.149 -1.701 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD1 PHE A 75 -10.948 -7.816 -2.737 1.00 0.00 C
|
| 596 |
+
ATOM 595 CD2 PHE A 75 -9.929 -7.258 -0.648 1.00 0.00 C
|
| 597 |
+
ATOM 596 CE1 PHE A 75 -11.646 -6.611 -2.725 1.00 0.00 C
|
| 598 |
+
ATOM 597 CE2 PHE A 75 -10.624 -6.051 -0.628 1.00 0.00 C
|
| 599 |
+
ATOM 598 CZ PHE A 75 -11.481 -5.730 -1.668 1.00 0.00 C
|
| 600 |
+
ATOM 599 N ARG A 76 -9.364 -12.631 -2.117 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA ARG A 76 -8.653 -13.897 -2.263 1.00 0.00 C
|
| 602 |
+
ATOM 601 C ARG A 76 -7.191 -13.666 -2.631 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB ARG A 76 -9.327 -14.774 -3.320 1.00 0.00 C
|
| 604 |
+
ATOM 603 O ARG A 76 -6.358 -14.559 -2.478 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG ARG A 76 -10.673 -15.333 -2.891 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD ARG A 76 -11.237 -16.303 -3.919 1.00 0.00 C
|
| 607 |
+
ATOM 606 NE ARG A 76 -12.525 -16.846 -3.499 1.00 0.00 N
|
| 608 |
+
ATOM 607 NH1 ARG A 76 -12.756 -18.255 -5.315 1.00 0.00 N
|
| 609 |
+
ATOM 608 NH2 ARG A 76 -14.380 -18.186 -3.700 1.00 0.00 N
|
| 610 |
+
ATOM 609 CZ ARG A 76 -13.218 -17.762 -4.173 1.00 0.00 C
|
| 611 |
+
ATOM 610 N GLY A 77 -6.950 -12.461 -3.158 1.00 0.00 N
|
| 612 |
+
ATOM 611 CA GLY A 77 -5.583 -12.183 -3.570 1.00 0.00 C
|
| 613 |
+
ATOM 612 C GLY A 77 -5.221 -10.712 -3.480 1.00 0.00 C
|
| 614 |
+
ATOM 613 O GLY A 77 -6.103 -9.852 -3.438 1.00 0.00 O
|
| 615 |
+
ATOM 614 N LEU A 78 -3.884 -10.558 -3.412 1.00 0.00 N
|
| 616 |
+
ATOM 615 CA LEU A 78 -3.362 -9.200 -3.294 1.00 0.00 C
|
| 617 |
+
ATOM 616 C LEU A 78 -3.769 -8.354 -4.495 1.00 0.00 C
|
| 618 |
+
ATOM 617 CB LEU A 78 -1.837 -9.223 -3.163 1.00 0.00 C
|
| 619 |
+
ATOM 618 O LEU A 78 -4.151 -7.192 -4.341 1.00 0.00 O
|
| 620 |
+
ATOM 619 CG LEU A 78 -1.157 -7.874 -2.926 1.00 0.00 C
|
| 621 |
+
ATOM 620 CD1 LEU A 78 -1.753 -7.188 -1.702 1.00 0.00 C
|
| 622 |
+
ATOM 621 CD2 LEU A 78 0.349 -8.054 -2.764 1.00 0.00 C
|
| 623 |
+
ATOM 622 N THR A 79 -3.755 -8.899 -5.743 1.00 0.00 N
|
| 624 |
+
ATOM 623 CA THR A 79 -4.100 -8.176 -6.962 1.00 0.00 C
|
| 625 |
+
ATOM 624 C THR A 79 -5.547 -7.693 -6.912 1.00 0.00 C
|
| 626 |
+
ATOM 625 CB THR A 79 -3.892 -9.055 -8.210 1.00 0.00 C
|
| 627 |
+
ATOM 626 O THR A 79 -5.836 -6.546 -7.259 1.00 0.00 O
|
| 628 |
+
ATOM 627 CG2 THR A 79 -4.245 -8.293 -9.483 1.00 0.00 C
|
| 629 |
+
ATOM 628 OG1 THR A 79 -2.520 -9.463 -8.276 1.00 0.00 O
|
| 630 |
+
ATOM 629 N GLU A 80 -6.425 -8.533 -6.486 1.00 0.00 N
|
| 631 |
+
ATOM 630 CA GLU A 80 -7.834 -8.156 -6.398 1.00 0.00 C
|
| 632 |
+
ATOM 631 C GLU A 80 -8.041 -7.029 -5.391 1.00 0.00 C
|
| 633 |
+
ATOM 632 CB GLU A 80 -8.691 -9.367 -6.017 1.00 0.00 C
|
| 634 |
+
ATOM 633 O GLU A 80 -8.840 -6.120 -5.625 1.00 0.00 O
|
| 635 |
+
ATOM 634 CG GLU A 80 -10.189 -9.106 -6.090 1.00 0.00 C
|
| 636 |
+
ATOM 635 CD GLU A 80 -11.027 -10.306 -5.679 1.00 0.00 C
|
| 637 |
+
ATOM 636 OE1 GLU A 80 -10.449 -11.371 -5.364 1.00 0.00 O
|
| 638 |
+
ATOM 637 OE2 GLU A 80 -12.272 -10.182 -5.676 1.00 0.00 O
|
| 639 |
+
ATOM 638 N LEU A 81 -7.349 -7.131 -4.300 1.00 0.00 N
|
| 640 |
+
ATOM 639 CA LEU A 81 -7.442 -6.078 -3.295 1.00 0.00 C
|
| 641 |
+
ATOM 640 C LEU A 81 -7.010 -4.735 -3.875 1.00 0.00 C
|
| 642 |
+
ATOM 641 CB LEU A 81 -6.581 -6.420 -2.076 1.00 0.00 C
|
| 643 |
+
ATOM 642 O LEU A 81 -7.728 -3.739 -3.748 1.00 0.00 O
|
| 644 |
+
ATOM 643 CG LEU A 81 -6.597 -5.410 -0.929 1.00 0.00 C
|
| 645 |
+
ATOM 644 CD1 LEU A 81 -6.303 -6.107 0.395 1.00 0.00 C
|
| 646 |
+
ATOM 645 CD2 LEU A 81 -5.592 -4.293 -1.186 1.00 0.00 C
|
| 647 |
+
ATOM 646 N VAL A 82 -5.852 -4.706 -4.541 1.00 0.00 N
|
| 648 |
+
ATOM 647 CA VAL A 82 -5.311 -3.469 -5.096 1.00 0.00 C
|
| 649 |
+
ATOM 648 C VAL A 82 -6.251 -2.932 -6.173 1.00 0.00 C
|
| 650 |
+
ATOM 649 CB VAL A 82 -3.896 -3.681 -5.679 1.00 0.00 C
|
| 651 |
+
ATOM 650 O VAL A 82 -6.560 -1.738 -6.196 1.00 0.00 O
|
| 652 |
+
ATOM 651 CG1 VAL A 82 -3.433 -2.436 -6.434 1.00 0.00 C
|
| 653 |
+
ATOM 652 CG2 VAL A 82 -2.909 -4.036 -4.570 1.00 0.00 C
|
| 654 |
+
ATOM 653 N GLU A 83 -6.767 -3.790 -7.063 1.00 0.00 N
|
| 655 |
+
ATOM 654 CA GLU A 83 -7.672 -3.368 -8.128 1.00 0.00 C
|
| 656 |
+
ATOM 655 C GLU A 83 -8.943 -2.743 -7.559 1.00 0.00 C
|
| 657 |
+
ATOM 656 CB GLU A 83 -8.028 -4.553 -9.030 1.00 0.00 C
|
| 658 |
+
ATOM 657 O GLU A 83 -9.439 -1.745 -8.084 1.00 0.00 O
|
| 659 |
+
ATOM 658 CG GLU A 83 -6.890 -4.998 -9.937 1.00 0.00 C
|
| 660 |
+
ATOM 659 CD GLU A 83 -7.209 -6.258 -10.726 1.00 0.00 C
|
| 661 |
+
ATOM 660 OE1 GLU A 83 -8.236 -6.912 -10.435 1.00 0.00 O
|
| 662 |
+
ATOM 661 OE2 GLU A 83 -6.426 -6.594 -11.641 1.00 0.00 O
|
| 663 |
+
ATOM 662 N PHE A 84 -9.413 -3.356 -6.508 1.00 0.00 N
|
| 664 |
+
ATOM 663 CA PHE A 84 -10.613 -2.802 -5.892 1.00 0.00 C
|
| 665 |
+
ATOM 664 C PHE A 84 -10.368 -1.377 -5.414 1.00 0.00 C
|
| 666 |
+
ATOM 665 CB PHE A 84 -11.070 -3.678 -4.721 1.00 0.00 C
|
| 667 |
+
ATOM 666 O PHE A 84 -11.172 -0.481 -5.680 1.00 0.00 O
|
| 668 |
+
ATOM 667 CG PHE A 84 -12.287 -3.152 -4.009 1.00 0.00 C
|
| 669 |
+
ATOM 668 CD1 PHE A 84 -13.561 -3.404 -4.502 1.00 0.00 C
|
| 670 |
+
ATOM 669 CD2 PHE A 84 -12.156 -2.406 -2.844 1.00 0.00 C
|
| 671 |
+
ATOM 670 CE1 PHE A 84 -14.689 -2.918 -3.846 1.00 0.00 C
|
| 672 |
+
ATOM 671 CE2 PHE A 84 -13.279 -1.918 -2.182 1.00 0.00 C
|
| 673 |
+
ATOM 672 CZ PHE A 84 -14.545 -2.174 -2.685 1.00 0.00 C
|
| 674 |
+
ATOM 673 N TYR A 85 -9.291 -1.092 -4.780 1.00 0.00 N
|
| 675 |
+
ATOM 674 CA TYR A 85 -9.079 0.226 -4.193 1.00 0.00 C
|
| 676 |
+
ATOM 675 C TYR A 85 -8.501 1.193 -5.218 1.00 0.00 C
|
| 677 |
+
ATOM 676 CB TYR A 85 -8.148 0.132 -2.980 1.00 0.00 C
|
| 678 |
+
ATOM 677 O TYR A 85 -8.350 2.386 -4.940 1.00 0.00 O
|
| 679 |
+
ATOM 678 CG TYR A 85 -8.820 -0.403 -1.739 1.00 0.00 C
|
| 680 |
+
ATOM 679 CD1 TYR A 85 -9.872 0.285 -1.140 1.00 0.00 C
|
| 681 |
+
ATOM 680 CD2 TYR A 85 -8.404 -1.599 -1.163 1.00 0.00 C
|
| 682 |
+
ATOM 681 CE1 TYR A 85 -10.493 -0.203 0.006 1.00 0.00 C
|
| 683 |
+
ATOM 682 CE2 TYR A 85 -9.017 -2.097 -0.018 1.00 0.00 C
|
| 684 |
+
ATOM 683 OH TYR A 85 -10.670 -1.882 1.691 1.00 0.00 O
|
| 685 |
+
ATOM 684 CZ TYR A 85 -10.059 -1.393 0.558 1.00 0.00 C
|
| 686 |
+
ATOM 685 N GLN A 86 -8.148 0.669 -6.373 1.00 0.00 N
|
| 687 |
+
ATOM 686 CA GLN A 86 -7.908 1.561 -7.502 1.00 0.00 C
|
| 688 |
+
ATOM 687 C GLN A 86 -9.211 2.171 -8.008 1.00 0.00 C
|
| 689 |
+
ATOM 688 CB GLN A 86 -7.201 0.817 -8.636 1.00 0.00 C
|
| 690 |
+
ATOM 689 O GLN A 86 -9.209 3.258 -8.592 1.00 0.00 O
|
| 691 |
+
ATOM 690 CG GLN A 86 -5.741 0.499 -8.346 1.00 0.00 C
|
| 692 |
+
ATOM 691 CD GLN A 86 -5.054 -0.208 -9.499 1.00 0.00 C
|
| 693 |
+
ATOM 692 NE2 GLN A 86 -4.021 0.421 -10.050 1.00 0.00 N
|
| 694 |
+
ATOM 693 OE1 GLN A 86 -5.447 -1.311 -9.892 1.00 0.00 O
|
| 695 |
+
ATOM 694 N GLN A 87 -10.308 1.490 -7.687 1.00 0.00 N
|
| 696 |
+
ATOM 695 CA GLN A 87 -11.595 1.933 -8.209 1.00 0.00 C
|
| 697 |
+
ATOM 696 C GLN A 87 -12.479 2.489 -7.097 1.00 0.00 C
|
| 698 |
+
ATOM 697 CB GLN A 87 -12.310 0.785 -8.923 1.00 0.00 C
|
| 699 |
+
ATOM 698 O GLN A 87 -13.505 3.117 -7.366 1.00 0.00 O
|
| 700 |
+
ATOM 699 CG GLN A 87 -11.540 0.225 -10.111 1.00 0.00 C
|
| 701 |
+
ATOM 700 CD GLN A 87 -12.206 -0.995 -10.720 1.00 0.00 C
|
| 702 |
+
ATOM 701 NE2 GLN A 87 -11.596 -1.543 -11.765 1.00 0.00 N
|
| 703 |
+
ATOM 702 OE1 GLN A 87 -13.259 -1.441 -10.255 1.00 0.00 O
|
| 704 |
+
ATOM 703 N ASN A 88 -12.091 2.175 -5.901 1.00 0.00 N
|
| 705 |
+
ATOM 704 CA ASN A 88 -12.910 2.573 -4.761 1.00 0.00 C
|
| 706 |
+
ATOM 705 C ASN A 88 -12.104 3.378 -3.746 1.00 0.00 C
|
| 707 |
+
ATOM 706 CB ASN A 88 -13.533 1.347 -4.092 1.00 0.00 C
|
| 708 |
+
ATOM 707 O ASN A 88 -10.959 3.035 -3.443 1.00 0.00 O
|
| 709 |
+
ATOM 708 CG ASN A 88 -14.492 0.607 -5.005 1.00 0.00 C
|
| 710 |
+
ATOM 709 ND2 ASN A 88 -13.996 -0.428 -5.672 1.00 0.00 N
|
| 711 |
+
ATOM 710 OD1 ASN A 88 -15.667 0.965 -5.110 1.00 0.00 O
|
| 712 |
+
ATOM 711 N SER A 89 -12.691 4.366 -3.192 1.00 0.00 N
|
| 713 |
+
ATOM 712 CA SER A 89 -12.028 5.270 -2.258 1.00 0.00 C
|
| 714 |
+
ATOM 713 C SER A 89 -11.652 4.551 -0.966 1.00 0.00 C
|
| 715 |
+
ATOM 714 CB SER A 89 -12.925 6.467 -1.942 1.00 0.00 C
|
| 716 |
+
ATOM 715 O SER A 89 -12.416 3.723 -0.465 1.00 0.00 O
|
| 717 |
+
ATOM 716 OG SER A 89 -12.326 7.300 -0.964 1.00 0.00 O
|
| 718 |
+
ATOM 717 N LEU A 90 -10.490 4.951 -0.457 1.00 0.00 N
|
| 719 |
+
ATOM 718 CA LEU A 90 -10.002 4.406 0.806 1.00 0.00 C
|
| 720 |
+
ATOM 719 C LEU A 90 -10.685 5.082 1.990 1.00 0.00 C
|
| 721 |
+
ATOM 720 CB LEU A 90 -8.484 4.575 0.912 1.00 0.00 C
|
| 722 |
+
ATOM 721 O LEU A 90 -10.451 4.711 3.143 1.00 0.00 O
|
| 723 |
+
ATOM 722 CG LEU A 90 -7.638 3.689 -0.002 1.00 0.00 C
|
| 724 |
+
ATOM 723 CD1 LEU A 90 -6.228 4.256 -0.134 1.00 0.00 C
|
| 725 |
+
ATOM 724 CD2 LEU A 90 -7.597 2.259 0.526 1.00 0.00 C
|
| 726 |
+
ATOM 725 N LYS A 91 -11.418 6.098 1.747 1.00 0.00 N
|
| 727 |
+
ATOM 726 CA LYS A 91 -12.084 6.877 2.788 1.00 0.00 C
|
| 728 |
+
ATOM 727 C LYS A 91 -13.019 5.999 3.616 1.00 0.00 C
|
| 729 |
+
ATOM 728 CB LYS A 91 -12.864 8.039 2.173 1.00 0.00 C
|
| 730 |
+
ATOM 729 O LYS A 91 -13.246 6.267 4.798 1.00 0.00 O
|
| 731 |
+
ATOM 730 CG LYS A 91 -13.433 9.012 3.195 1.00 0.00 C
|
| 732 |
+
ATOM 731 CD LYS A 91 -14.195 10.148 2.523 1.00 0.00 C
|
| 733 |
+
ATOM 732 CE LYS A 91 -14.744 11.135 3.543 1.00 0.00 C
|
| 734 |
+
ATOM 733 NZ LYS A 91 -15.430 12.288 2.886 1.00 0.00 N
|
| 735 |
+
ATOM 734 N ASP A 92 -13.564 4.972 3.039 1.00 0.00 N
|
| 736 |
+
ATOM 735 CA ASP A 92 -14.468 4.076 3.757 1.00 0.00 C
|
| 737 |
+
ATOM 736 C ASP A 92 -13.721 3.286 4.829 1.00 0.00 C
|
| 738 |
+
ATOM 737 CB ASP A 92 -15.159 3.119 2.783 1.00 0.00 C
|
| 739 |
+
ATOM 738 O ASP A 92 -14.315 2.868 5.826 1.00 0.00 O
|
| 740 |
+
ATOM 739 CG ASP A 92 -16.171 3.811 1.887 1.00 0.00 C
|
| 741 |
+
ATOM 740 OD1 ASP A 92 -16.566 4.959 2.187 1.00 0.00 O
|
| 742 |
+
ATOM 741 OD2 ASP A 92 -16.579 3.203 0.875 1.00 0.00 O
|
| 743 |
+
ATOM 742 N CYS A 93 -12.461 3.131 4.604 1.00 0.00 N
|
| 744 |
+
ATOM 743 CA CYS A 93 -11.602 2.396 5.523 1.00 0.00 C
|
| 745 |
+
ATOM 744 C CYS A 93 -10.911 3.341 6.499 1.00 0.00 C
|
| 746 |
+
ATOM 745 CB CYS A 93 -10.555 1.592 4.753 1.00 0.00 C
|
| 747 |
+
ATOM 746 O CYS A 93 -10.745 3.012 7.675 1.00 0.00 O
|
| 748 |
+
ATOM 747 SG CYS A 93 -11.260 0.325 3.674 1.00 0.00 S
|
| 749 |
+
ATOM 748 N PHE A 94 -10.495 4.473 5.978 1.00 0.00 N
|
| 750 |
+
ATOM 749 CA PHE A 94 -9.736 5.479 6.712 1.00 0.00 C
|
| 751 |
+
ATOM 750 C PHE A 94 -10.274 6.877 6.427 1.00 0.00 C
|
| 752 |
+
ATOM 751 CB PHE A 94 -8.250 5.405 6.347 1.00 0.00 C
|
| 753 |
+
ATOM 752 O PHE A 94 -10.088 7.407 5.331 1.00 0.00 O
|
| 754 |
+
ATOM 753 CG PHE A 94 -7.662 4.025 6.475 1.00 0.00 C
|
| 755 |
+
ATOM 754 CD1 PHE A 94 -7.264 3.536 7.713 1.00 0.00 C
|
| 756 |
+
ATOM 755 CD2 PHE A 94 -7.508 3.217 5.356 1.00 0.00 C
|
| 757 |
+
ATOM 756 CE1 PHE A 94 -6.720 2.259 7.834 1.00 0.00 C
|
| 758 |
+
ATOM 757 CE2 PHE A 94 -6.965 1.941 5.469 1.00 0.00 C
|
| 759 |
+
ATOM 758 CZ PHE A 94 -6.570 1.464 6.709 1.00 0.00 C
|
| 760 |
+
ATOM 759 N LYS A 95 -10.946 7.479 7.370 1.00 0.00 N
|
| 761 |
+
ATOM 760 CA LYS A 95 -11.677 8.732 7.206 1.00 0.00 C
|
| 762 |
+
ATOM 761 C LYS A 95 -10.768 9.835 6.673 1.00 0.00 C
|
| 763 |
+
ATOM 762 CB LYS A 95 -12.302 9.166 8.534 1.00 0.00 C
|
| 764 |
+
ATOM 763 O LYS A 95 -11.199 10.673 5.879 1.00 0.00 O
|
| 765 |
+
ATOM 764 CG LYS A 95 -13.515 8.344 8.945 1.00 0.00 C
|
| 766 |
+
ATOM 765 CD LYS A 95 -14.167 8.900 10.204 1.00 0.00 C
|
| 767 |
+
ATOM 766 CE LYS A 95 -15.375 8.072 10.622 1.00 0.00 C
|
| 768 |
+
ATOM 767 NZ LYS A 95 -15.993 8.591 11.879 1.00 0.00 N
|
| 769 |
+
ATOM 768 N SER A 96 -9.587 9.800 6.971 1.00 0.00 N
|
| 770 |
+
ATOM 769 CA SER A 96 -8.674 10.876 6.602 1.00 0.00 C
|
| 771 |
+
ATOM 770 C SER A 96 -7.986 10.586 5.272 1.00 0.00 C
|
| 772 |
+
ATOM 771 CB SER A 96 -7.624 11.087 7.693 1.00 0.00 C
|
| 773 |
+
ATOM 772 O SER A 96 -7.153 11.371 4.813 1.00 0.00 O
|
| 774 |
+
ATOM 773 OG SER A 96 -6.844 9.918 7.874 1.00 0.00 O
|
| 775 |
+
ATOM 774 N LEU A 97 -8.304 9.543 4.648 1.00 0.00 N
|
| 776 |
+
ATOM 775 CA LEU A 97 -7.641 9.135 3.414 1.00 0.00 C
|
| 777 |
+
ATOM 776 C LEU A 97 -8.637 9.044 2.265 1.00 0.00 C
|
| 778 |
+
ATOM 777 CB LEU A 97 -6.937 7.789 3.603 1.00 0.00 C
|
| 779 |
+
ATOM 778 O LEU A 97 -8.993 7.946 1.831 1.00 0.00 O
|
| 780 |
+
ATOM 779 CG LEU A 97 -5.877 7.425 2.563 1.00 0.00 C
|
| 781 |
+
ATOM 780 CD1 LEU A 97 -4.907 8.585 2.367 1.00 0.00 C
|
| 782 |
+
ATOM 781 CD2 LEU A 97 -5.131 6.162 2.979 1.00 0.00 C
|
| 783 |
+
ATOM 782 N ASP A 98 -9.019 10.175 1.748 1.00 0.00 N
|
| 784 |
+
ATOM 783 CA ASP A 98 -9.996 10.275 0.669 1.00 0.00 C
|
| 785 |
+
ATOM 784 C ASP A 98 -9.312 10.255 -0.695 1.00 0.00 C
|
| 786 |
+
ATOM 785 CB ASP A 98 -10.833 11.547 0.819 1.00 0.00 C
|
| 787 |
+
ATOM 786 O ASP A 98 -9.136 11.302 -1.324 1.00 0.00 O
|
| 788 |
+
ATOM 787 CG ASP A 98 -12.034 11.581 -0.110 1.00 0.00 C
|
| 789 |
+
ATOM 788 OD1 ASP A 98 -12.376 10.534 -0.702 1.00 0.00 O
|
| 790 |
+
ATOM 789 OD2 ASP A 98 -12.642 12.663 -0.252 1.00 0.00 O
|
| 791 |
+
ATOM 790 N THR A 99 -8.871 9.162 -1.108 1.00 0.00 N
|
| 792 |
+
ATOM 791 CA THR A 99 -8.228 8.902 -2.391 1.00 0.00 C
|
| 793 |
+
ATOM 792 C THR A 99 -8.350 7.428 -2.768 1.00 0.00 C
|
| 794 |
+
ATOM 793 CB THR A 99 -6.743 9.305 -2.364 1.00 0.00 C
|
| 795 |
+
ATOM 794 O THR A 99 -8.816 6.614 -1.969 1.00 0.00 O
|
| 796 |
+
ATOM 795 CG2 THR A 99 -5.920 8.322 -1.538 1.00 0.00 C
|
| 797 |
+
ATOM 796 OG1 THR A 99 -6.235 9.327 -3.704 1.00 0.00 O
|
| 798 |
+
ATOM 797 N THR A 100 -8.064 7.124 -3.904 1.00 0.00 N
|
| 799 |
+
ATOM 798 CA THR A 100 -7.893 5.757 -4.385 1.00 0.00 C
|
| 800 |
+
ATOM 799 C THR A 100 -6.424 5.467 -4.682 1.00 0.00 C
|
| 801 |
+
ATOM 800 CB THR A 100 -8.735 5.499 -5.647 1.00 0.00 C
|
| 802 |
+
ATOM 801 O THR A 100 -5.580 6.362 -4.595 1.00 0.00 O
|
| 803 |
+
ATOM 802 CG2 THR A 100 -10.204 5.830 -5.407 1.00 0.00 C
|
| 804 |
+
ATOM 803 OG1 THR A 100 -8.243 6.314 -6.718 1.00 0.00 O
|
| 805 |
+
ATOM 804 N LEU A 101 -6.129 4.253 -4.924 1.00 0.00 N
|
| 806 |
+
ATOM 805 CA LEU A 101 -4.805 3.902 -5.424 1.00 0.00 C
|
| 807 |
+
ATOM 806 C LEU A 101 -4.664 4.274 -6.897 1.00 0.00 C
|
| 808 |
+
ATOM 807 CB LEU A 101 -4.541 2.405 -5.237 1.00 0.00 C
|
| 809 |
+
ATOM 808 O LEU A 101 -4.817 3.421 -7.775 1.00 0.00 O
|
| 810 |
+
ATOM 809 CG LEU A 101 -4.603 1.880 -3.802 1.00 0.00 C
|
| 811 |
+
ATOM 810 CD1 LEU A 101 -4.408 0.368 -3.782 1.00 0.00 C
|
| 812 |
+
ATOM 811 CD2 LEU A 101 -3.558 2.572 -2.933 1.00 0.00 C
|
| 813 |
+
ATOM 812 N GLN A 102 -4.282 5.445 -7.226 1.00 0.00 N
|
| 814 |
+
ATOM 813 CA GLN A 102 -4.482 6.033 -8.546 1.00 0.00 C
|
| 815 |
+
ATOM 814 C GLN A 102 -3.343 5.661 -9.491 1.00 0.00 C
|
| 816 |
+
ATOM 815 CB GLN A 102 -4.603 7.554 -8.444 1.00 0.00 C
|
| 817 |
+
ATOM 816 O GLN A 102 -3.582 5.174 -10.598 1.00 0.00 O
|
| 818 |
+
ATOM 817 CG GLN A 102 -5.825 8.023 -7.664 1.00 0.00 C
|
| 819 |
+
ATOM 818 CD GLN A 102 -5.916 9.534 -7.567 1.00 0.00 C
|
| 820 |
+
ATOM 819 NE2 GLN A 102 -6.274 10.032 -6.390 1.00 0.00 N
|
| 821 |
+
ATOM 820 OE1 GLN A 102 -5.664 10.248 -8.544 1.00 0.00 O
|
| 822 |
+
ATOM 821 N PHE A 103 -2.110 5.909 -9.054 1.00 0.00 N
|
| 823 |
+
ATOM 822 CA PHE A 103 -0.969 5.759 -9.949 1.00 0.00 C
|
| 824 |
+
ATOM 823 C PHE A 103 0.045 4.778 -9.373 1.00 0.00 C
|
| 825 |
+
ATOM 824 CB PHE A 103 -0.302 7.114 -10.205 1.00 0.00 C
|
| 826 |
+
ATOM 825 O PHE A 103 0.621 5.025 -8.311 1.00 0.00 O
|
| 827 |
+
ATOM 826 CG PHE A 103 -1.271 8.213 -10.549 1.00 0.00 C
|
| 828 |
+
ATOM 827 CD1 PHE A 103 -2.004 8.168 -11.728 1.00 0.00 C
|
| 829 |
+
ATOM 828 CD2 PHE A 103 -1.451 9.289 -9.690 1.00 0.00 C
|
| 830 |
+
ATOM 829 CE1 PHE A 103 -2.901 9.183 -12.050 1.00 0.00 C
|
| 831 |
+
ATOM 830 CE2 PHE A 103 -2.347 10.307 -10.005 1.00 0.00 C
|
| 832 |
+
ATOM 831 CZ PHE A 103 -3.070 10.254 -11.185 1.00 0.00 C
|
| 833 |
+
ATOM 832 N PRO A 104 0.345 3.621 -10.095 1.00 0.00 N
|
| 834 |
+
ATOM 833 CA PRO A 104 1.470 2.792 -9.656 1.00 0.00 C
|
| 835 |
+
ATOM 834 C PRO A 104 2.810 3.518 -9.745 1.00 0.00 C
|
| 836 |
+
ATOM 835 CB PRO A 104 1.428 1.603 -10.618 1.00 0.00 C
|
| 837 |
+
ATOM 836 O PRO A 104 3.013 4.337 -10.645 1.00 0.00 O
|
| 838 |
+
ATOM 837 CG PRO A 104 0.076 1.671 -11.253 1.00 0.00 C
|
| 839 |
+
ATOM 838 CD PRO A 104 -0.390 3.098 -11.228 1.00 0.00 C
|
| 840 |
+
ATOM 839 N PHE A 105 3.684 3.115 -8.891 1.00 0.00 N
|
| 841 |
+
ATOM 840 CA PHE A 105 4.916 3.882 -8.748 1.00 0.00 C
|
| 842 |
+
ATOM 841 C PHE A 105 5.856 3.621 -9.920 1.00 0.00 C
|
| 843 |
+
ATOM 842 CB PHE A 105 5.614 3.540 -7.429 1.00 0.00 C
|
| 844 |
+
ATOM 843 O PHE A 105 6.689 4.465 -10.253 1.00 0.00 O
|
| 845 |
+
ATOM 844 CG PHE A 105 6.502 2.327 -7.509 1.00 0.00 C
|
| 846 |
+
ATOM 845 CD1 PHE A 105 5.956 1.050 -7.573 1.00 0.00 C
|
| 847 |
+
ATOM 846 CD2 PHE A 105 7.884 2.463 -7.521 1.00 0.00 C
|
| 848 |
+
ATOM 847 CE1 PHE A 105 6.775 -0.073 -7.647 1.00 0.00 C
|
| 849 |
+
ATOM 848 CE2 PHE A 105 8.709 1.345 -7.595 1.00 0.00 C
|
| 850 |
+
ATOM 849 CZ PHE A 105 8.153 0.078 -7.657 1.00 0.00 C
|
| 851 |
+
ATOM 850 N LYS A 106 5.758 2.326 -10.469 1.00 0.00 N
|
| 852 |
+
ATOM 851 CA LYS A 106 6.471 1.997 -11.700 1.00 0.00 C
|
| 853 |
+
ATOM 852 C LYS A 106 5.657 2.391 -12.929 1.00 0.00 C
|
| 854 |
+
ATOM 853 CB LYS A 106 6.800 0.503 -11.746 1.00 0.00 C
|
| 855 |
+
ATOM 854 O LYS A 106 4.438 2.210 -12.957 1.00 0.00 O
|
| 856 |
+
ATOM 855 CG LYS A 106 7.673 0.026 -10.594 1.00 0.00 C
|
| 857 |
+
ATOM 856 CD LYS A 106 7.837 -1.488 -10.607 1.00 0.00 C
|
| 858 |
+
ATOM 857 CE LYS A 106 8.502 -1.991 -9.333 1.00 0.00 C
|
| 859 |
+
ATOM 858 NZ LYS A 106 8.506 -3.482 -9.262 1.00 0.00 N
|
| 860 |
+
ATOM 859 N GLU A 107 5.790 3.523 -13.604 1.00 0.00 N
|
| 861 |
+
ATOM 860 CA GLU A 107 5.076 4.032 -14.772 1.00 0.00 C
|
| 862 |
+
ATOM 861 C GLU A 107 5.269 3.116 -15.978 1.00 0.00 C
|
| 863 |
+
ATOM 862 CB GLU A 107 5.541 5.451 -15.109 1.00 0.00 C
|
| 864 |
+
ATOM 863 O GLU A 107 6.346 2.547 -16.166 1.00 0.00 O
|
| 865 |
+
ATOM 864 CG GLU A 107 5.196 6.481 -14.043 1.00 0.00 C
|
| 866 |
+
ATOM 865 CD GLU A 107 5.572 7.899 -14.436 1.00 0.00 C
|
| 867 |
+
ATOM 866 OE1 GLU A 107 6.055 8.108 -15.573 1.00 0.00 O
|
| 868 |
+
ATOM 867 OE2 GLU A 107 5.384 8.812 -13.600 1.00 0.00 O
|
| 869 |
+
ATOM 868 OXT GLU A 107 4.129 3.384 -16.278 1.00 0.00 O
|
| 870 |
+
TER 869 GLU A 107
|
| 871 |
+
END
|
2mc1/2mc1_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ooz/2ooz_ligand.mol2
ADDED
|
@@ -0,0 +1,50 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:56 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ooz_ligand
|
| 7 |
+
17 17 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1 26.9660 36.1730 28.9960 O.3 1 OX5 -0.3322
|
| 14 |
+
2 C1 27.0530 37.0070 27.9390 C.ar 1 OX5 0.0888
|
| 15 |
+
3 C2 27.0980 38.4130 28.1510 C.ar 1 OX5 -0.0322
|
| 16 |
+
4 C3 27.1920 39.2790 27.0550 C.ar 1 OX5 -0.0623
|
| 17 |
+
5 C4 27.2440 38.7470 25.7310 C.ar 1 OX5 -0.0220
|
| 18 |
+
6 C5 27.1960 37.3470 25.5220 C.ar 1 OX5 -0.0623
|
| 19 |
+
7 C6 27.1010 36.4790 26.6240 C.ar 1 OX5 -0.0322
|
| 20 |
+
8 C7 27.3450 39.6420 24.6020 C.2 1 OX5 0.0359
|
| 21 |
+
9 N8 26.4310 40.4930 24.4480 N.2 1 OX5 -0.1618
|
| 22 |
+
10 O9 26.4690 41.3810 23.4100 O.3 1 OX5 -0.2534
|
| 23 |
+
11 H1 26.9460 35.2745 28.6882 H 1 OX5 0.2489
|
| 24 |
+
12 H2 27.0596 38.8125 29.1580 H 1 OX5 0.0547
|
| 25 |
+
13 H3 27.2252 40.3512 27.2112 H 1 OX5 0.0591
|
| 26 |
+
14 H4 27.2324 36.9460 24.5156 H 1 OX5 0.0591
|
| 27 |
+
15 H5 27.0645 35.4068 26.4684 H 1 OX5 0.0547
|
| 28 |
+
16 H6 28.1825 39.5825 23.9085 H 1 OX5 0.0758
|
| 29 |
+
17 H7 26.4718 40.9053 22.5877 H 1 OX5 0.2812
|
| 30 |
+
@<TRIPOS>BOND
|
| 31 |
+
1 1 2 1
|
| 32 |
+
2 2 3 ar
|
| 33 |
+
3 2 7 ar
|
| 34 |
+
4 3 4 ar
|
| 35 |
+
5 4 5 ar
|
| 36 |
+
6 5 6 ar
|
| 37 |
+
7 5 8 1
|
| 38 |
+
8 6 7 ar
|
| 39 |
+
9 8 9 2
|
| 40 |
+
10 9 10 1
|
| 41 |
+
11 1 11 1
|
| 42 |
+
12 3 12 1
|
| 43 |
+
13 4 13 1
|
| 44 |
+
14 6 14 1
|
| 45 |
+
15 7 15 1
|
| 46 |
+
16 8 16 1
|
| 47 |
+
17 10 17 1
|
| 48 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 49 |
+
1 OX5 1
|
| 50 |
+
|
2ooz/2ooz_ligand.sdf
ADDED
|
@@ -0,0 +1,40 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2ooz_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
17 17 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
26.9660 36.1730 28.9960 O 0 0 0 0 0
|
| 6 |
+
27.0530 37.0070 27.9390 C 0 0 0 0 0
|
| 7 |
+
27.0980 38.4130 28.1510 C 0 0 0 0 0
|
| 8 |
+
27.1920 39.2790 27.0550 C 0 0 0 0 0
|
| 9 |
+
27.2440 38.7470 25.7310 C 0 0 0 0 0
|
| 10 |
+
27.1960 37.3470 25.5220 C 0 0 0 0 0
|
| 11 |
+
27.1010 36.4790 26.6240 C 0 0 0 0 0
|
| 12 |
+
27.3450 39.6420 24.6020 C 0 0 0 0 0
|
| 13 |
+
26.4310 40.4930 24.4480 N 0 0 0 0 0
|
| 14 |
+
26.4690 41.3810 23.4100 O 0 0 0 0 0
|
| 15 |
+
26.9458 35.2650 28.6849 H 0 0 0 0 0
|
| 16 |
+
27.0594 38.8148 29.1635 H 0 0 0 0 0
|
| 17 |
+
27.2254 40.3571 27.2121 H 0 0 0 0 0
|
| 18 |
+
27.2326 36.9437 24.5100 H 0 0 0 0 0
|
| 19 |
+
27.0643 35.4009 26.4675 H 0 0 0 0 0
|
| 20 |
+
28.1833 39.5824 23.9079 H 0 0 0 0 0
|
| 21 |
+
25.6970 41.9503 23.4490 H 0 0 0 0 0
|
| 22 |
+
1 2 1 0 0 0
|
| 23 |
+
2 3 4 0 0 0
|
| 24 |
+
2 7 4 0 0 0
|
| 25 |
+
3 4 4 0 0 0
|
| 26 |
+
4 5 4 0 0 0
|
| 27 |
+
5 6 4 0 0 0
|
| 28 |
+
5 8 1 0 0 0
|
| 29 |
+
6 7 4 0 0 0
|
| 30 |
+
8 9 2 0 0 0
|
| 31 |
+
9 10 1 0 0 0
|
| 32 |
+
1 11 1 0 0 0
|
| 33 |
+
3 12 1 0 0 0
|
| 34 |
+
4 13 1 0 0 0
|
| 35 |
+
6 14 1 0 0 0
|
| 36 |
+
7 15 1 0 0 0
|
| 37 |
+
8 16 1 0 0 0
|
| 38 |
+
10 17 1 0 0 0
|
| 39 |
+
M END
|
| 40 |
+
$$$$
|
2ooz/2ooz_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ooz/2ooz_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2p94/2p94_ligand.mol2
ADDED
|
@@ -0,0 +1,140 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:56 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2p94_ligand
|
| 7 |
+
60 64 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 5.0040 44.3070 61.2040 C.3 1 ME4 0.0641
|
| 14 |
+
2 C2 3.5610 44.4010 60.6550 C.3 1 ME4 -0.0278
|
| 15 |
+
3 C3 2.6880 43.3340 61.3240 C.3 1 ME4 -0.0508
|
| 16 |
+
4 C8 7.2990 45.3360 63.1160 C.2 1 ME4 0.1972
|
| 17 |
+
5 C10 8.5780 44.9900 63.7740 C.ar 1 ME4 0.0349
|
| 18 |
+
6 C11 8.5550 44.3200 65.0860 C.ar 1 ME4 -0.0227
|
| 19 |
+
7 C12 9.8160 43.9460 65.7130 C.ar 1 ME4 0.0706
|
| 20 |
+
8 C13 11.0950 44.2480 65.0120 C.ar 1 ME4 -0.0100
|
| 21 |
+
9 C14 12.1640 43.7570 65.8800 C.2 1 ME4 0.0389
|
| 22 |
+
10 C15 11.4770 43.2260 66.9840 C.2 1 ME4 0.0389
|
| 23 |
+
11 C19 9.8490 45.2890 63.0830 C.ar 1 ME4 -0.0602
|
| 24 |
+
12 C21 6.8450 42.8410 60.4850 C.2 1 ME4 0.1973
|
| 25 |
+
13 C24 7.0580 40.3190 60.1750 C.ar 1 ME4 -0.0494
|
| 26 |
+
14 C27 8.3940 40.8680 57.6030 C.ar 1 ME4 -0.0218
|
| 27 |
+
15 N29 8.6060 38.4370 57.1860 N.am 1 ME4 -0.1601
|
| 28 |
+
16 C30 9.7660 37.7170 57.4690 C.2 1 ME4 0.0846
|
| 29 |
+
17 C31 10.2540 36.8490 56.4230 C.2 1 ME4 -0.0375
|
| 30 |
+
18 C32 9.5820 36.6670 55.1570 C.2 1 ME4 -0.0753
|
| 31 |
+
19 C33 8.3750 37.3750 54.8640 C.2 1 ME4 -0.0083
|
| 32 |
+
20 C34 7.8890 38.3300 55.9120 C.2 1 ME4 0.2209
|
| 33 |
+
21 C4 2.6890 43.4780 62.8460 C.3 1 ME4 -0.0508
|
| 34 |
+
22 C5 4.1060 43.4140 63.4150 C.3 1 ME4 -0.0278
|
| 35 |
+
23 C6 4.9920 44.4970 62.7440 C.3 1 ME4 0.0641
|
| 36 |
+
24 N7 6.3130 44.4410 63.3590 N.am 1 ME4 -0.2822
|
| 37 |
+
25 O9 7.1390 46.3310 62.4020 O.2 1 ME4 -0.3885
|
| 38 |
+
26 N16 10.1210 43.3340 66.8970 N.pl3 1 ME4 -0.2759
|
| 39 |
+
27 CL17 13.9110 43.7010 65.7040 Cl 1 ME4 -0.1054
|
| 40 |
+
28 C18 11.1100 44.9090 63.7160 C.ar 1 ME4 -0.0704
|
| 41 |
+
29 N20 5.5280 43.0020 60.7570 N.am 1 ME4 -0.2825
|
| 42 |
+
30 O22 7.7040 43.6260 60.8810 O.2 1 ME4 -0.3898
|
| 43 |
+
31 C23 7.2460 41.6840 59.6790 C.ar 1 ME4 0.0390
|
| 44 |
+
32 C25 7.5430 39.1990 59.3710 C.ar 1 ME4 -0.0218
|
| 45 |
+
33 C26 8.2100 39.4760 58.0710 C.ar 1 ME4 0.1155
|
| 46 |
+
34 C28 7.9090 41.9780 58.4080 C.ar 1 ME4 -0.0494
|
| 47 |
+
35 O35 6.9110 39.0360 55.6500 O.2 1 ME4 -0.4116
|
| 48 |
+
36 H1 5.6209 45.1055 60.7659 H 1 ME4 0.0578
|
| 49 |
+
37 H2 3.5713 44.2368 59.5674 H 1 ME4 0.0288
|
| 50 |
+
38 H3 3.1508 45.3984 60.8714 H 1 ME4 0.0288
|
| 51 |
+
39 H4 3.0752 42.3389 61.0595 H 1 ME4 0.0266
|
| 52 |
+
40 H5 1.6561 43.4355 60.9567 H 1 ME4 0.0266
|
| 53 |
+
41 H6 7.6127 44.1082 65.5782 H 1 ME4 0.0605
|
| 54 |
+
42 H7 11.9824 42.7689 67.8334 H 1 ME4 0.0972
|
| 55 |
+
43 H8 9.8462 45.7840 62.1186 H 1 ME4 0.0557
|
| 56 |
+
44 H9 6.5663 40.1419 61.1247 H 1 ME4 0.0642
|
| 57 |
+
45 H10 8.8909 41.0605 56.6590 H 1 ME4 0.0572
|
| 58 |
+
46 H11 10.2764 37.8044 58.4270 H 1 ME4 0.1242
|
| 59 |
+
47 H12 11.1791 36.3017 56.5981 H 1 ME4 0.0386
|
| 60 |
+
48 H13 9.9990 35.9837 54.4186 H 1 ME4 0.0646
|
| 61 |
+
49 H14 7.8370 37.2282 53.9286 H 1 ME4 0.0415
|
| 62 |
+
50 H15 2.0918 42.6637 63.2823 H 1 ME4 0.0266
|
| 63 |
+
51 H16 2.2401 44.4459 63.1135 H 1 ME4 0.0266
|
| 64 |
+
52 H17 4.5336 42.4197 63.2189 H 1 ME4 0.0288
|
| 65 |
+
53 H18 4.0720 43.5911 64.5001 H 1 ME4 0.0288
|
| 66 |
+
54 H19 4.5605 45.4870 62.9532 H 1 ME4 0.0578
|
| 67 |
+
55 H20 6.5019 43.6963 63.9991 H 1 ME4 0.1846
|
| 68 |
+
56 H21 9.4430 43.0104 67.6017 H 1 ME4 0.2284
|
| 69 |
+
57 H22 12.0521 45.1186 63.2224 H 1 ME4 0.0543
|
| 70 |
+
58 H23 4.9036 42.2277 60.6537 H 1 ME4 0.1845
|
| 71 |
+
59 H24 7.4182 38.1796 59.7178 H 1 ME4 0.0572
|
| 72 |
+
60 H25 8.0359 43.0013 58.0736 H 1 ME4 0.0642
|
| 73 |
+
@<TRIPOS>BOND
|
| 74 |
+
1 1 2 1
|
| 75 |
+
2 1 23 1
|
| 76 |
+
3 29 1 1
|
| 77 |
+
4 2 3 1
|
| 78 |
+
5 3 21 1
|
| 79 |
+
6 4 5 1
|
| 80 |
+
7 24 4 am
|
| 81 |
+
8 4 25 2
|
| 82 |
+
9 5 6 ar
|
| 83 |
+
10 5 11 ar
|
| 84 |
+
11 6 7 ar
|
| 85 |
+
12 7 8 ar
|
| 86 |
+
13 7 26 1
|
| 87 |
+
14 8 9 1
|
| 88 |
+
15 28 8 ar
|
| 89 |
+
16 9 10 2
|
| 90 |
+
17 9 27 1
|
| 91 |
+
18 26 10 1
|
| 92 |
+
19 11 28 ar
|
| 93 |
+
20 12 29 am
|
| 94 |
+
21 12 30 2
|
| 95 |
+
22 31 12 1
|
| 96 |
+
23 31 13 ar
|
| 97 |
+
24 13 32 ar
|
| 98 |
+
25 14 33 ar
|
| 99 |
+
26 34 14 ar
|
| 100 |
+
27 15 16 1
|
| 101 |
+
28 15 20 am
|
| 102 |
+
29 33 15 1
|
| 103 |
+
30 16 17 2
|
| 104 |
+
31 17 18 1
|
| 105 |
+
32 19 18 2
|
| 106 |
+
33 20 19 1
|
| 107 |
+
34 20 35 2
|
| 108 |
+
35 22 21 1
|
| 109 |
+
36 23 22 1
|
| 110 |
+
37 23 24 1
|
| 111 |
+
38 31 34 ar
|
| 112 |
+
39 32 33 ar
|
| 113 |
+
40 1 36 1
|
| 114 |
+
41 2 37 1
|
| 115 |
+
42 2 38 1
|
| 116 |
+
43 3 39 1
|
| 117 |
+
44 3 40 1
|
| 118 |
+
45 6 41 1
|
| 119 |
+
46 10 42 1
|
| 120 |
+
47 11 43 1
|
| 121 |
+
48 13 44 1
|
| 122 |
+
49 14 45 1
|
| 123 |
+
50 16 46 1
|
| 124 |
+
51 17 47 1
|
| 125 |
+
52 18 48 1
|
| 126 |
+
53 19 49 1
|
| 127 |
+
54 21 50 1
|
| 128 |
+
55 21 51 1
|
| 129 |
+
56 22 52 1
|
| 130 |
+
57 22 53 1
|
| 131 |
+
58 23 54 1
|
| 132 |
+
59 24 55 1
|
| 133 |
+
60 26 56 1
|
| 134 |
+
61 28 57 1
|
| 135 |
+
62 29 58 1
|
| 136 |
+
63 32 59 1
|
| 137 |
+
64 34 60 1
|
| 138 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 139 |
+
1 ME4 1
|
| 140 |
+
|
2p94/2p94_ligand.sdf
ADDED
|
@@ -0,0 +1,128 @@
|
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|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
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|
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|
|
|
|
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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 |
+
2p94_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
59 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.0040 44.3070 61.2040 C 0 0 0 0 0
|
| 6 |
+
3.5610 44.4010 60.6550 C 0 0 0 0 0
|
| 7 |
+
2.6880 43.3340 61.3240 C 0 0 0 0 0
|
| 8 |
+
7.2990 45.3360 63.1160 C 0 0 0 0 0
|
| 9 |
+
8.5780 44.9900 63.7740 C 0 0 0 0 0
|
| 10 |
+
8.5550 44.3200 65.0860 C 0 0 0 0 0
|
| 11 |
+
9.8160 43.9460 65.7130 C 0 0 0 0 0
|
| 12 |
+
11.0950 44.2480 65.0120 C 0 0 0 0 0
|
| 13 |
+
12.1640 43.7570 65.8800 C 0 0 0 0 0
|
| 14 |
+
11.4770 43.2260 66.9840 C 0 0 0 0 0
|
| 15 |
+
9.8490 45.2890 63.0830 C 0 0 0 0 0
|
| 16 |
+
6.8450 42.8410 60.4850 C 0 0 0 0 0
|
| 17 |
+
7.0580 40.3190 60.1750 C 0 0 0 0 0
|
| 18 |
+
8.3940 40.8680 57.6030 C 0 0 0 0 0
|
| 19 |
+
8.6060 38.4370 57.1860 N 0 0 0 0 0
|
| 20 |
+
9.7660 37.7170 57.4690 C 0 0 0 0 0
|
| 21 |
+
10.2540 36.8490 56.4230 C 0 0 0 0 0
|
| 22 |
+
9.5820 36.6670 55.1570 C 0 0 0 0 0
|
| 23 |
+
8.3750 37.3750 54.8640 C 0 0 0 0 0
|
| 24 |
+
7.8890 38.3300 55.9120 C 0 0 0 0 0
|
| 25 |
+
2.6890 43.4780 62.8460 C 0 0 0 0 0
|
| 26 |
+
4.1060 43.4140 63.4150 C 0 0 0 0 0
|
| 27 |
+
4.9920 44.4970 62.7440 C 0 0 0 0 0
|
| 28 |
+
6.3130 44.4410 63.3590 N 0 0 0 0 0
|
| 29 |
+
7.1390 46.3310 62.4020 O 0 0 0 0 0
|
| 30 |
+
10.1210 43.3340 66.8970 N 0 0 0 0 0
|
| 31 |
+
13.9110 43.7010 65.7040 Cl 0 0 0 0 0
|
| 32 |
+
11.1100 44.9090 63.7160 C 0 0 0 0 0
|
| 33 |
+
5.5280 43.0020 60.7570 N 0 0 0 0 0
|
| 34 |
+
7.7040 43.6260 60.8810 O 0 0 0 0 0
|
| 35 |
+
7.2460 41.6840 59.6790 C 0 0 0 0 0
|
| 36 |
+
7.5430 39.1990 59.3710 C 0 0 0 0 0
|
| 37 |
+
8.2100 39.4760 58.0710 C 0 0 0 0 0
|
| 38 |
+
7.9090 41.9780 58.4080 C 0 0 0 0 0
|
| 39 |
+
6.9110 39.0360 55.6500 O 0 0 0 0 0
|
| 40 |
+
5.6600 45.0926 60.8291 H 0 0 0 0 0
|
| 41 |
+
3.5714 44.2379 59.5773 H 0 0 0 0 0
|
| 42 |
+
3.1547 45.3893 60.8699 H 0 0 0 0 0
|
| 43 |
+
3.0895 42.3527 61.0710 H 0 0 0 0 0
|
| 44 |
+
1.6648 43.4536 60.9677 H 0 0 0 0 0
|
| 45 |
+
7.6075 44.1070 65.5809 H 0 0 0 0 0
|
| 46 |
+
11.9829 42.7685 67.8342 H 0 0 0 0 0
|
| 47 |
+
9.8462 45.7867 62.1133 H 0 0 0 0 0
|
| 48 |
+
6.5635 40.1409 61.1299 H 0 0 0 0 0
|
| 49 |
+
8.8936 41.0615 56.6538 H 0 0 0 0 0
|
| 50 |
+
10.2769 37.8045 58.4279 H 0 0 0 0 0
|
| 51 |
+
11.1799 36.3012 56.5982 H 0 0 0 0 0
|
| 52 |
+
9.9994 35.9831 54.4180 H 0 0 0 0 0
|
| 53 |
+
7.8365 37.2280 53.9278 H 0 0 0 0 0
|
| 54 |
+
2.1097 42.6580 63.2703 H 0 0 0 0 0
|
| 55 |
+
2.2584 44.4463 63.1010 H 0 0 0 0 0
|
| 56 |
+
4.5293 42.4292 63.2174 H 0 0 0 0 0
|
| 57 |
+
4.0710 43.5925 64.4897 H 0 0 0 0 0
|
| 58 |
+
4.5925 45.4982 62.9052 H 0 0 0 0 0
|
| 59 |
+
6.5057 43.6814 64.0119 H 0 0 0 0 0
|
| 60 |
+
12.0573 45.1197 63.2196 H 0 0 0 0 0
|
| 61 |
+
4.8912 42.2122 60.6517 H 0 0 0 0 0
|
| 62 |
+
7.4175 38.1739 59.7197 H 0 0 0 0 0
|
| 63 |
+
8.0366 43.0070 58.0717 H 0 0 0 0 0
|
| 64 |
+
1 2 1 0 0 0
|
| 65 |
+
1 23 1 0 0 0
|
| 66 |
+
29 1 1 0 0 0
|
| 67 |
+
2 3 1 0 0 0
|
| 68 |
+
3 21 1 0 0 0
|
| 69 |
+
4 5 1 0 0 0
|
| 70 |
+
24 4 1 0 0 0
|
| 71 |
+
4 25 2 0 0 0
|
| 72 |
+
5 6 4 0 0 0
|
| 73 |
+
5 11 4 0 0 0
|
| 74 |
+
6 7 4 0 0 0
|
| 75 |
+
7 8 4 0 0 0
|
| 76 |
+
7 26 4 0 0 0
|
| 77 |
+
8 9 4 0 0 0
|
| 78 |
+
28 8 4 0 0 0
|
| 79 |
+
9 10 4 0 0 0
|
| 80 |
+
9 27 1 0 0 0
|
| 81 |
+
26 10 4 0 0 0
|
| 82 |
+
11 28 4 0 0 0
|
| 83 |
+
12 29 1 0 0 0
|
| 84 |
+
12 30 2 0 0 0
|
| 85 |
+
31 12 1 0 0 0
|
| 86 |
+
31 13 4 0 0 0
|
| 87 |
+
13 32 4 0 0 0
|
| 88 |
+
14 33 4 0 0 0
|
| 89 |
+
34 14 4 0 0 0
|
| 90 |
+
15 16 1 0 0 0
|
| 91 |
+
15 20 1 0 0 0
|
| 92 |
+
33 15 1 0 0 0
|
| 93 |
+
16 17 2 0 0 0
|
| 94 |
+
17 18 1 0 0 0
|
| 95 |
+
19 18 2 0 0 0
|
| 96 |
+
20 19 1 0 0 0
|
| 97 |
+
20 35 2 0 0 0
|
| 98 |
+
22 21 1 0 0 0
|
| 99 |
+
23 22 1 0 0 0
|
| 100 |
+
23 24 1 0 0 0
|
| 101 |
+
31 34 4 0 0 0
|
| 102 |
+
32 33 4 0 0 0
|
| 103 |
+
1 36 1 0 0 0
|
| 104 |
+
2 37 1 0 0 0
|
| 105 |
+
2 38 1 0 0 0
|
| 106 |
+
3 39 1 0 0 0
|
| 107 |
+
3 40 1 0 0 0
|
| 108 |
+
6 41 1 0 0 0
|
| 109 |
+
10 42 1 0 0 0
|
| 110 |
+
11 43 1 0 0 0
|
| 111 |
+
13 44 1 0 0 0
|
| 112 |
+
14 45 1 0 0 0
|
| 113 |
+
16 46 1 0 0 0
|
| 114 |
+
17 47 1 0 0 0
|
| 115 |
+
18 48 1 0 0 0
|
| 116 |
+
19 49 1 0 0 0
|
| 117 |
+
21 50 1 0 0 0
|
| 118 |
+
21 51 1 0 0 0
|
| 119 |
+
22 52 1 0 0 0
|
| 120 |
+
22 53 1 0 0 0
|
| 121 |
+
23 54 1 0 0 0
|
| 122 |
+
24 55 1 0 0 0
|
| 123 |
+
28 56 1 0 0 0
|
| 124 |
+
29 57 1 0 0 0
|
| 125 |
+
32 58 1 0 0 0
|
| 126 |
+
34 59 1 0 0 0
|
| 127 |
+
M END
|
| 128 |
+
$$$$
|
2p94/2p94_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2p94/2p94_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|