Add batch 58
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1a8t/1a8t_ligand.mol2 +136 -0
- 1a8t/1a8t_ligand.sdf +124 -0
- 1a8t/1a8t_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1a8t/1a8t_protein_processed_fix.pdb +0 -0
- 1b8n/1b8n_ligand.mol2 +90 -0
- 1b8n/1b8n_ligand.sdf +78 -0
- 1b8n/1b8n_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1b8n/1b8n_protein_processed_fix.pdb +0 -0
- 1d7j/1d7j_ligand.mol2 +43 -0
- 1d7j/1d7j_ligand.sdf +33 -0
- 1d7j/1d7j_protein_esmfold_aligned_tr_fix.pdb +835 -0
- 1d7j/1d7j_protein_processed_fix.pdb +0 -0
- 1ew8/1ew8_ligand.mol2 +35 -0
- 1ew8/1ew8_ligand.sdf +31 -0
- 1ew8/1ew8_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ew8/1ew8_protein_processed_fix.pdb +0 -0
- 1fhr/1fhr_ligand.mol2 +267 -0
- 1fhr/1fhr_ligand.sdf +269 -0
- 1fhr/1fhr_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1fhr/1fhr_protein_processed_fix.pdb +0 -0
- 1hp0/1hp0_ligand.mol2 +84 -0
- 1hp0/1hp0_ligand.sdf +74 -0
- 1hp0/1hp0_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1hp0/1hp0_protein_processed_fix.pdb +0 -0
- 1i37/1i37_ligand.mol2 +117 -0
- 1i37/1i37_ligand.sdf +107 -0
- 1i37/1i37_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1i37/1i37_protein_processed_fix.pdb +0 -0
- 1i8h/1i8h_ligand.mol2 +440 -0
- 1i8h/1i8h_ligand.sdf +434 -0
- 1i8h/1i8h_protein_esmfold_aligned_tr_fix.pdb +318 -0
- 1i8h/1i8h_protein_processed_fix.pdb +616 -0
- 1o5f/1o5f_ligand.mol2 +123 -0
- 1o5f/1o5f_ligand.sdf +109 -0
- 1o5f/1o5f_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1o5f/1o5f_protein_processed_fix.pdb +0 -0
- 1owh/1owh_ligand.mol2 +106 -0
- 1owh/1owh_ligand.sdf +94 -0
- 1owh/1owh_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1owh/1owh_protein_processed_fix.pdb +0 -0
- 1qng/1qng_ligand.mol2 +415 -0
- 1qng/1qng_ligand.sdf +405 -0
- 1qng/1qng_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1qng/1qng_protein_processed_fix.pdb +0 -0
- 1sqb/1sqb_ligand.mol2 +112 -0
- 1sqb/1sqb_ligand.sdf +102 -0
- 1sqb/1sqb_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1sqb/1sqb_protein_processed_fix.pdb +0 -0
- 1tjp/1tjp_ligand.mol2 +76 -0
- 1tjp/1tjp_ligand.sdf +70 -0
1a8t/1a8t_ligand.mol2
ADDED
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@@ -0,0 +1,136 @@
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
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| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1a8t_ligand
|
| 7 |
+
58 62 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 10.4920 33.9750 -1.5560 N.pl3 1 061 -0.1514
|
| 14 |
+
2 N2 9.6690 33.6680 -0.5770 N.2 1 061 -0.0641
|
| 15 |
+
3 N3 8.4590 33.9100 -0.9930 N.2 1 061 -0.1389
|
| 16 |
+
4 N4 8.4650 34.4360 -2.2430 N.2 1 061 -0.2082
|
| 17 |
+
5 C5 9.7920 34.4220 -2.6130 C.2 1 061 0.1847
|
| 18 |
+
6 C6 10.1830 34.9240 -3.9430 C.ar 1 061 0.0456
|
| 19 |
+
7 C7 9.6640 36.1720 -4.3950 C.ar 1 061 -0.0046
|
| 20 |
+
8 C8 9.9590 36.6490 -5.6660 C.ar 1 061 -0.0510
|
| 21 |
+
9 C9 10.7720 35.8980 -6.5070 C.ar 1 061 -0.0587
|
| 22 |
+
10 C10 11.2760 34.6670 -6.0980 C.ar 1 061 -0.0579
|
| 23 |
+
11 C11 10.9840 34.1870 -4.8040 C.ar 1 061 -0.0447
|
| 24 |
+
12 C12 8.7970 36.9280 -3.4570 C.ar 1 061 -0.0207
|
| 25 |
+
13 C13 9.1280 38.2220 -3.0510 C.ar 1 061 -0.0588
|
| 26 |
+
14 C14 8.3400 38.8700 -2.0700 C.ar 1 061 -0.0555
|
| 27 |
+
15 C15 7.2470 38.1860 -1.5280 C.ar 1 061 -0.0102
|
| 28 |
+
16 C16 6.9400 36.8850 -1.9420 C.ar 1 061 -0.0555
|
| 29 |
+
17 C17 7.7450 36.2030 -2.8620 C.ar 1 061 -0.0588
|
| 30 |
+
18 C18 6.2950 38.7460 -0.5040 C.3 1 061 0.1043
|
| 31 |
+
19 N19 6.5650 39.9430 0.2700 N.am 1 061 -0.1703
|
| 32 |
+
20 C20 6.4490 41.1680 -0.2790 C.2 1 061 0.1437
|
| 33 |
+
21 C21 6.1310 41.3730 -1.7290 C.3 1 061 0.0372
|
| 34 |
+
22 C22 5.1110 40.5150 -2.4110 C.3 1 061 -0.0335
|
| 35 |
+
23 C23 5.2210 40.5350 -3.9360 C.3 1 061 -0.0531
|
| 36 |
+
24 C24 4.8280 41.9400 -4.4830 C.3 1 061 -0.0651
|
| 37 |
+
25 N25 6.6440 42.2600 0.4240 N.2 1 061 -0.3152
|
| 38 |
+
26 C26 6.9420 42.2480 1.7170 C.ar 1 061 0.0027
|
| 39 |
+
27 C27 7.0620 43.4360 2.4530 C.ar 1 061 -0.0603
|
| 40 |
+
28 C28 7.3890 43.3710 3.8120 C.ar 1 061 -0.0360
|
| 41 |
+
29 C29 7.5410 42.1300 4.4650 C.ar 1 061 0.0847
|
| 42 |
+
30 O30 7.8420 42.1300 5.8070 O.3 1 061 -0.3372
|
| 43 |
+
31 C31 7.3860 40.9420 3.7410 C.ar 1 061 -0.0214
|
| 44 |
+
32 C32 7.0970 41.0100 2.3750 C.ar 1 061 0.0523
|
| 45 |
+
33 C33 6.8940 39.8000 1.5480 C.2 1 061 0.2369
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| 46 |
+
34 O34 6.9820 38.7030 2.0640 O.2 1 061 -0.3860
|
| 47 |
+
35 H1 11.5175 33.8863 -1.5184 H 1 061 0.2703
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| 48 |
+
36 H2 9.5583 37.5995 -5.9993 H 1 061 0.0625
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| 49 |
+
37 H3 11.0163 36.2757 -7.4932 H 1 061 0.0645
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| 50 |
+
38 H4 11.8903 34.0795 -6.7708 H 1 061 0.0619
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| 51 |
+
39 H5 11.3884 33.2350 -4.4796 H 1 061 0.0660
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| 52 |
+
40 H6 9.9834 38.7275 -3.4845 H 1 061 0.0615
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| 53 |
+
41 H7 8.5788 39.8763 -1.7452 H 1 061 0.0563
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| 54 |
+
42 H8 6.0599 36.3948 -1.5417 H 1 061 0.0563
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| 55 |
+
43 H9 7.5669 35.1620 -3.1063 H 1 061 0.0615
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| 56 |
+
44 H10 6.1367 37.9425 0.2304 H 1 061 0.0795
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| 57 |
+
45 H11 5.3557 38.9414 -1.0420 H 1 061 0.0795
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| 58 |
+
46 H12 7.0736 41.2408 -2.2803 H 1 061 0.0558
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| 59 |
+
47 H13 5.7883 42.4131 -1.8327 H 1 061 0.0558
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| 60 |
+
48 H14 4.1098 40.8730 -2.1291 H 1 061 0.0299
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| 61 |
+
49 H15 5.2405 39.4786 -2.0659 H 1 061 0.0299
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| 62 |
+
50 H16 4.5449 39.7777 -4.3595 H 1 061 0.0265
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| 63 |
+
51 H17 6.2565 40.3072 -4.2291 H 1 061 0.0265
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| 64 |
+
52 H18 4.9107 41.9427 -5.5799 H 1 061 0.0230
|
| 65 |
+
53 H19 5.5037 42.6994 -4.0625 H 1 061 0.0230
|
| 66 |
+
54 H20 3.7921 42.1699 -4.1929 H 1 061 0.0230
|
| 67 |
+
55 H21 6.9030 44.3952 1.9737 H 1 061 0.0535
|
| 68 |
+
56 H22 7.5277 44.2889 4.3718 H 1 061 0.0565
|
| 69 |
+
57 H23 7.9149 41.2339 6.1141 H 1 061 0.2456
|
| 70 |
+
58 H24 7.4888 39.9817 4.2333 H 1 061 0.0563
|
| 71 |
+
@<TRIPOS>BOND
|
| 72 |
+
1 1 2 1
|
| 73 |
+
2 1 5 1
|
| 74 |
+
3 2 3 2
|
| 75 |
+
4 3 4 1
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| 76 |
+
5 4 5 2
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| 77 |
+
6 5 6 1
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| 78 |
+
7 6 7 ar
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| 79 |
+
8 6 11 ar
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| 80 |
+
9 7 8 ar
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| 81 |
+
10 7 12 1
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| 82 |
+
11 8 9 ar
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| 83 |
+
12 9 10 ar
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| 84 |
+
13 10 11 ar
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| 85 |
+
14 12 13 ar
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| 86 |
+
15 12 17 ar
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| 87 |
+
16 13 14 ar
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| 88 |
+
17 14 15 ar
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| 89 |
+
18 15 16 ar
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| 90 |
+
19 15 18 1
|
| 91 |
+
20 16 17 ar
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| 92 |
+
21 18 19 1
|
| 93 |
+
22 19 20 am
|
| 94 |
+
23 19 33 am
|
| 95 |
+
24 20 21 1
|
| 96 |
+
25 20 25 2
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| 97 |
+
26 21 22 1
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| 98 |
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27 22 23 1
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| 99 |
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28 23 24 1
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| 100 |
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29 25 26 1
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| 101 |
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30 26 27 ar
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| 102 |
+
31 26 32 ar
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| 103 |
+
32 27 28 ar
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| 104 |
+
33 28 29 ar
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| 105 |
+
34 29 30 1
|
| 106 |
+
35 29 31 ar
|
| 107 |
+
36 31 32 ar
|
| 108 |
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37 32 33 1
|
| 109 |
+
38 33 34 2
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| 110 |
+
39 1 35 1
|
| 111 |
+
40 8 36 1
|
| 112 |
+
41 9 37 1
|
| 113 |
+
42 10 38 1
|
| 114 |
+
43 11 39 1
|
| 115 |
+
44 13 40 1
|
| 116 |
+
45 14 41 1
|
| 117 |
+
46 16 42 1
|
| 118 |
+
47 17 43 1
|
| 119 |
+
48 18 44 1
|
| 120 |
+
49 18 45 1
|
| 121 |
+
50 21 46 1
|
| 122 |
+
51 21 47 1
|
| 123 |
+
52 22 48 1
|
| 124 |
+
53 22 49 1
|
| 125 |
+
54 23 50 1
|
| 126 |
+
55 23 51 1
|
| 127 |
+
56 24 52 1
|
| 128 |
+
57 24 53 1
|
| 129 |
+
58 24 54 1
|
| 130 |
+
59 27 55 1
|
| 131 |
+
60 28 56 1
|
| 132 |
+
61 30 57 1
|
| 133 |
+
62 31 58 1
|
| 134 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 135 |
+
1 061 1
|
| 136 |
+
|
1a8t/1a8t_ligand.sdf
ADDED
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@@ -0,0 +1,124 @@
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| 1 |
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1a8t_ligand
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| 2 |
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-I-interpret-
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| 3 |
+
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| 4 |
+
57 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
10.4920 33.9750 -1.5560 N 0 0 0 0 0
|
| 6 |
+
9.6690 33.6680 -0.5770 N 0 0 0 0 0
|
| 7 |
+
8.4590 33.9100 -0.9930 N 0 0 0 0 0
|
| 8 |
+
8.4650 34.4360 -2.2430 N 0 0 0 0 0
|
| 9 |
+
9.7920 34.4220 -2.6130 C 0 0 0 0 0
|
| 10 |
+
10.1830 34.9240 -3.9430 C 0 0 0 0 0
|
| 11 |
+
9.6640 36.1720 -4.3950 C 0 0 0 0 0
|
| 12 |
+
9.9590 36.6490 -5.6660 C 0 0 0 0 0
|
| 13 |
+
10.7720 35.8980 -6.5070 C 0 0 0 0 0
|
| 14 |
+
11.2760 34.6670 -6.0980 C 0 0 0 0 0
|
| 15 |
+
10.9840 34.1870 -4.8040 C 0 0 0 0 0
|
| 16 |
+
8.7970 36.9280 -3.4570 C 0 0 0 0 0
|
| 17 |
+
9.1280 38.2220 -3.0510 C 0 0 0 0 0
|
| 18 |
+
8.3400 38.8700 -2.0700 C 0 0 0 0 0
|
| 19 |
+
7.2470 38.1860 -1.5280 C 0 0 0 0 0
|
| 20 |
+
6.9400 36.8850 -1.9420 C 0 0 0 0 0
|
| 21 |
+
7.7450 36.2030 -2.8620 C 0 0 0 0 0
|
| 22 |
+
6.2950 38.7460 -0.5040 C 0 0 0 0 0
|
| 23 |
+
6.5650 39.9430 0.2700 N 0 0 0 0 0
|
| 24 |
+
6.4490 41.1680 -0.2790 C 0 0 0 0 0
|
| 25 |
+
6.1310 41.3730 -1.7290 C 0 0 0 0 0
|
| 26 |
+
5.1110 40.5150 -2.4110 C 0 0 0 0 0
|
| 27 |
+
5.2210 40.5350 -3.9360 C 0 0 0 0 0
|
| 28 |
+
4.8280 41.9400 -4.4830 C 0 0 0 0 0
|
| 29 |
+
6.6440 42.2600 0.4240 N 0 0 0 0 0
|
| 30 |
+
6.9420 42.2480 1.7170 C 0 0 0 0 0
|
| 31 |
+
7.0620 43.4360 2.4530 C 0 0 0 0 0
|
| 32 |
+
7.3890 43.3710 3.8120 C 0 0 0 0 0
|
| 33 |
+
7.5410 42.1300 4.4650 C 0 0 0 0 0
|
| 34 |
+
7.8420 42.1300 5.8070 O 0 0 0 0 0
|
| 35 |
+
7.3860 40.9420 3.7410 C 0 0 0 0 0
|
| 36 |
+
7.0970 41.0100 2.3750 C 0 0 0 0 0
|
| 37 |
+
6.8940 39.8000 1.5480 C 0 0 0 0 0
|
| 38 |
+
6.9820 38.7030 2.0640 O 0 0 0 0 0
|
| 39 |
+
9.5561 37.6047 -6.0012 H 0 0 0 0 0
|
| 40 |
+
11.0177 36.2778 -7.4987 H 0 0 0 0 0
|
| 41 |
+
11.8937 34.0763 -6.7745 H 0 0 0 0 0
|
| 42 |
+
11.3907 33.2298 -4.4778 H 0 0 0 0 0
|
| 43 |
+
9.9881 38.7302 -3.4869 H 0 0 0 0 0
|
| 44 |
+
8.5801 39.8818 -1.7434 H 0 0 0 0 0
|
| 45 |
+
6.0551 36.3921 -1.5395 H 0 0 0 0 0
|
| 46 |
+
7.5659 35.1562 -3.1076 H 0 0 0 0 0
|
| 47 |
+
6.2665 37.9650 0.2559 H 0 0 0 0 0
|
| 48 |
+
5.4316 39.0329 -1.1043 H 0 0 0 0 0
|
| 49 |
+
7.0637 41.1424 -2.2439 H 0 0 0 0 0
|
| 50 |
+
5.7096 42.3773 -1.7723 H 0 0 0 0 0
|
| 51 |
+
4.1270 40.9029 -2.1478 H 0 0 0 0 0
|
| 52 |
+
5.2741 39.4882 -2.0836 H 0 0 0 0 0
|
| 53 |
+
4.5464 39.7873 -4.3531 H 0 0 0 0 0
|
| 54 |
+
6.2490 40.3141 -4.2234 H 0 0 0 0 0
|
| 55 |
+
3.8015 42.1666 -4.1949 H 0 0 0 0 0
|
| 56 |
+
5.4982 42.6915 -4.0656 H 0 0 0 0 0
|
| 57 |
+
4.9104 41.9414 -5.5699 H 0 0 0 0 0
|
| 58 |
+
6.9021 44.4005 1.9710 H 0 0 0 0 0
|
| 59 |
+
7.5285 44.2939 4.3749 H 0 0 0 0 0
|
| 60 |
+
7.9156 41.2245 6.1173 H 0 0 0 0 0
|
| 61 |
+
7.4893 39.9764 4.2360 H 0 0 0 0 0
|
| 62 |
+
1 2 4 0 0 0
|
| 63 |
+
1 5 4 0 0 0
|
| 64 |
+
2 3 4 0 0 0
|
| 65 |
+
3 4 4 0 0 0
|
| 66 |
+
4 5 4 0 0 0
|
| 67 |
+
5 6 1 0 0 0
|
| 68 |
+
6 7 4 0 0 0
|
| 69 |
+
6 11 4 0 0 0
|
| 70 |
+
7 8 4 0 0 0
|
| 71 |
+
7 12 1 0 0 0
|
| 72 |
+
8 9 4 0 0 0
|
| 73 |
+
9 10 4 0 0 0
|
| 74 |
+
10 11 4 0 0 0
|
| 75 |
+
12 13 4 0 0 0
|
| 76 |
+
12 17 4 0 0 0
|
| 77 |
+
13 14 4 0 0 0
|
| 78 |
+
14 15 4 0 0 0
|
| 79 |
+
15 16 4 0 0 0
|
| 80 |
+
15 18 1 0 0 0
|
| 81 |
+
16 17 4 0 0 0
|
| 82 |
+
18 19 1 0 0 0
|
| 83 |
+
19 20 1 0 0 0
|
| 84 |
+
19 33 1 0 0 0
|
| 85 |
+
20 21 1 0 0 0
|
| 86 |
+
20 25 2 0 0 0
|
| 87 |
+
21 22 1 0 0 0
|
| 88 |
+
22 23 1 0 0 0
|
| 89 |
+
23 24 1 0 0 0
|
| 90 |
+
25 26 1 0 0 0
|
| 91 |
+
26 27 4 0 0 0
|
| 92 |
+
26 32 4 0 0 0
|
| 93 |
+
27 28 4 0 0 0
|
| 94 |
+
28 29 4 0 0 0
|
| 95 |
+
29 30 1 0 0 0
|
| 96 |
+
29 31 4 0 0 0
|
| 97 |
+
31 32 4 0 0 0
|
| 98 |
+
32 33 1 0 0 0
|
| 99 |
+
33 34 2 0 0 0
|
| 100 |
+
8 35 1 0 0 0
|
| 101 |
+
9 36 1 0 0 0
|
| 102 |
+
10 37 1 0 0 0
|
| 103 |
+
11 38 1 0 0 0
|
| 104 |
+
13 39 1 0 0 0
|
| 105 |
+
14 40 1 0 0 0
|
| 106 |
+
16 41 1 0 0 0
|
| 107 |
+
17 42 1 0 0 0
|
| 108 |
+
18 43 1 0 0 0
|
| 109 |
+
18 44 1 0 0 0
|
| 110 |
+
21 45 1 0 0 0
|
| 111 |
+
21 46 1 0 0 0
|
| 112 |
+
22 47 1 0 0 0
|
| 113 |
+
22 48 1 0 0 0
|
| 114 |
+
23 49 1 0 0 0
|
| 115 |
+
23 50 1 0 0 0
|
| 116 |
+
24 51 1 0 0 0
|
| 117 |
+
24 52 1 0 0 0
|
| 118 |
+
24 53 1 0 0 0
|
| 119 |
+
27 54 1 0 0 0
|
| 120 |
+
28 55 1 0 0 0
|
| 121 |
+
30 56 1 0 0 0
|
| 122 |
+
31 57 1 0 0 0
|
| 123 |
+
M END
|
| 124 |
+
$$$$
|
1a8t/1a8t_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1a8t/1a8t_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1b8n/1b8n_ligand.mol2
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1b8n_ligand
|
| 7 |
+
36 38 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O5' -66.6900 90.3810 97.6050 O.3 1 IMG -0.3894
|
| 14 |
+
2 C5' -65.3860 90.2550 97.0230 C.3 1 IMG 0.0893
|
| 15 |
+
3 C4' -65.0230 88.8980 96.3610 C.3 1 IMG 0.0313
|
| 16 |
+
4 N4' -66.0870 88.7440 95.3660 N.4 1 IMG 0.2433
|
| 17 |
+
5 C3' -63.7130 88.8060 95.5100 C.3 1 IMG 0.1317
|
| 18 |
+
6 O3' -63.1890 87.4580 95.3440 O.3 1 IMG -0.3832
|
| 19 |
+
7 C2' -64.1210 89.3510 94.0980 C.3 1 IMG 0.1325
|
| 20 |
+
8 O2' -63.5970 88.5380 93.0400 O.3 1 IMG -0.3822
|
| 21 |
+
9 C1' -65.6640 89.2910 94.0800 C.3 1 IMG 0.0233
|
| 22 |
+
10 C9 -66.3690 90.7420 93.8760 C.2 1 IMG -0.0005
|
| 23 |
+
11 C8 -67.6470 91.0320 94.1550 C.2 1 IMG 0.0195
|
| 24 |
+
12 N7 -67.9010 92.4140 93.8430 N.pl3 1 IMG -0.2946
|
| 25 |
+
13 C5 -66.6630 92.9030 93.3710 C.2 1 IMG 0.1229
|
| 26 |
+
14 C6 -66.3870 94.2710 92.9020 C.2 1 IMG 0.2353
|
| 27 |
+
15 O6 -67.1280 95.2670 92.8890 O.2 1 IMG -0.4038
|
| 28 |
+
16 N1 -65.0700 94.3360 92.5080 N.am 1 IMG -0.1858
|
| 29 |
+
17 N2 -62.9040 93.5180 91.9370 N.pl3 1 IMG -0.2850
|
| 30 |
+
18 C2 -64.1390 93.3000 92.5200 C.2 1 IMG 0.2207
|
| 31 |
+
19 N3 -64.4690 92.0930 92.9490 N.2 1 IMG -0.3286
|
| 32 |
+
20 C4 -65.7330 91.9400 93.3610 C.2 1 IMG -0.0042
|
| 33 |
+
21 H1 -66.7938 89.7313 98.2903 H 1 IMG 0.2097
|
| 34 |
+
22 H2 -64.6505 90.4397 97.8198 H 1 IMG 0.0614
|
| 35 |
+
23 H3 -65.2934 91.0331 96.2510 H 1 IMG 0.0614
|
| 36 |
+
24 H4 -65.0257 88.1014 97.1195 H 1 IMG 0.0900
|
| 37 |
+
25 H5 -66.9097 89.2339 95.6809 H 1 IMG 0.2029
|
| 38 |
+
26 H6 -66.3002 87.7649 95.2565 H 1 IMG 0.2029
|
| 39 |
+
27 H7 -62.9342 89.4366 95.9637 H 1 IMG 0.0680
|
| 40 |
+
28 H8 -62.9897 87.0897 96.1967 H 1 IMG 0.2102
|
| 41 |
+
29 H9 -63.7692 90.3856 93.9720 H 1 IMG 0.0692
|
| 42 |
+
30 H10 -63.9320 87.6532 93.1264 H 1 IMG 0.2103
|
| 43 |
+
31 H11 -65.9860 88.6260 93.2651 H 1 IMG 0.0958
|
| 44 |
+
32 H12 -68.3789 90.3318 94.5551 H 1 IMG 0.0774
|
| 45 |
+
33 H13 -68.7867 92.9304 93.9418 H 1 IMG 0.2247
|
| 46 |
+
34 H14 -64.7465 95.2226 92.1774 H 1 IMG 0.2487
|
| 47 |
+
35 H15 -62.1973 92.7687 91.9322 H 1 IMG 0.1874
|
| 48 |
+
36 H16 -62.6909 94.4297 91.5076 H 1 IMG 0.1874
|
| 49 |
+
@<TRIPOS>BOND
|
| 50 |
+
1 1 2 1
|
| 51 |
+
2 2 3 1
|
| 52 |
+
3 3 4 1
|
| 53 |
+
4 3 5 1
|
| 54 |
+
5 4 9 1
|
| 55 |
+
6 5 6 1
|
| 56 |
+
7 5 7 1
|
| 57 |
+
8 7 8 1
|
| 58 |
+
9 7 9 1
|
| 59 |
+
10 9 10 1
|
| 60 |
+
11 10 11 2
|
| 61 |
+
12 10 20 1
|
| 62 |
+
13 11 12 1
|
| 63 |
+
14 12 13 1
|
| 64 |
+
15 13 14 1
|
| 65 |
+
16 13 20 2
|
| 66 |
+
17 14 15 2
|
| 67 |
+
18 14 16 am
|
| 68 |
+
19 16 18 am
|
| 69 |
+
20 18 19 2
|
| 70 |
+
21 19 20 1
|
| 71 |
+
22 18 17 1
|
| 72 |
+
23 1 21 1
|
| 73 |
+
24 2 22 1
|
| 74 |
+
25 2 23 1
|
| 75 |
+
26 3 24 1
|
| 76 |
+
27 4 25 1
|
| 77 |
+
28 4 26 1
|
| 78 |
+
29 5 27 1
|
| 79 |
+
30 6 28 1
|
| 80 |
+
31 7 29 1
|
| 81 |
+
32 8 30 1
|
| 82 |
+
33 9 31 1
|
| 83 |
+
34 11 32 1
|
| 84 |
+
35 12 33 1
|
| 85 |
+
36 16 34 1
|
| 86 |
+
37 17 35 1
|
| 87 |
+
38 17 36 1
|
| 88 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 89 |
+
1 IMG 1
|
| 90 |
+
|
1b8n/1b8n_ligand.sdf
ADDED
|
@@ -0,0 +1,78 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1b8n_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
35 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-66.6900 90.3810 97.6050 O 0 0 0 0 0
|
| 6 |
+
-65.3860 90.2550 97.0230 C 0 0 0 0 0
|
| 7 |
+
-65.0230 88.8980 96.3610 C 0 0 0 0 0
|
| 8 |
+
-66.0870 88.7440 95.3660 N 0 3 0 0 0
|
| 9 |
+
-63.7130 88.8060 95.5100 C 0 0 0 0 0
|
| 10 |
+
-63.1890 87.4580 95.3440 O 0 0 0 0 0
|
| 11 |
+
-64.1210 89.3510 94.0980 C 0 0 0 0 0
|
| 12 |
+
-63.5970 88.5380 93.0400 O 0 0 0 0 0
|
| 13 |
+
-65.6640 89.2910 94.0800 C 0 0 0 0 0
|
| 14 |
+
-66.3690 90.7420 93.8760 C 0 0 0 0 0
|
| 15 |
+
-67.6470 91.0320 94.1550 C 0 0 0 0 0
|
| 16 |
+
-67.9010 92.4140 93.8430 N 0 0 0 0 0
|
| 17 |
+
-66.6630 92.9030 93.3710 C 0 0 0 0 0
|
| 18 |
+
-66.3870 94.2710 92.9020 C 0 0 0 0 0
|
| 19 |
+
-67.1280 95.2670 92.8890 O 0 0 0 0 0
|
| 20 |
+
-65.0700 94.3360 92.5080 N 0 0 0 0 0
|
| 21 |
+
-62.9040 93.5180 91.9370 N 0 0 0 0 0
|
| 22 |
+
-64.1390 93.3000 92.5200 C 0 0 0 0 0
|
| 23 |
+
-64.4690 92.0930 92.9490 N 0 0 0 0 0
|
| 24 |
+
-65.7330 91.9400 93.3610 C 0 0 0 0 0
|
| 25 |
+
-66.7891 91.2600 97.9781 H 0 0 0 0 0
|
| 26 |
+
-64.6841 90.3754 97.8481 H 0 0 0 0 0
|
| 27 |
+
-65.3512 90.9913 96.2200 H 0 0 0 0 0
|
| 28 |
+
-64.8982 88.1776 97.1695 H 0 0 0 0 0
|
| 29 |
+
-66.9153 89.2468 95.6847 H 0 0 0 0 0
|
| 30 |
+
-66.2951 87.7519 95.2528 H 0 0 0 0 0
|
| 31 |
+
-62.9231 89.3625 96.0145 H 0 0 0 0 0
|
| 32 |
+
-62.9335 87.1075 96.2004 H 0 0 0 0 0
|
| 33 |
+
-63.7279 90.3551 93.9390 H 0 0 0 0 0
|
| 34 |
+
-62.6379 88.5768 93.0531 H 0 0 0 0 0
|
| 35 |
+
-65.9687 88.6763 93.2330 H 0 0 0 0 0
|
| 36 |
+
-68.3795 90.3312 94.5555 H 0 0 0 0 0
|
| 37 |
+
-64.7401 95.2404 92.1708 H 0 0 0 0 0
|
| 38 |
+
-62.2441 92.7467 91.8366 H 0 0 0 0 0
|
| 39 |
+
-62.6530 94.4501 91.6074 H 0 0 0 0 0
|
| 40 |
+
1 2 1 0 0 0
|
| 41 |
+
2 3 1 0 0 0
|
| 42 |
+
3 4 1 0 0 0
|
| 43 |
+
3 5 1 0 0 0
|
| 44 |
+
4 9 1 0 0 0
|
| 45 |
+
5 6 1 0 0 0
|
| 46 |
+
5 7 1 0 0 0
|
| 47 |
+
7 8 1 0 0 0
|
| 48 |
+
7 9 1 0 0 0
|
| 49 |
+
9 10 1 0 0 0
|
| 50 |
+
10 11 4 0 0 0
|
| 51 |
+
10 20 4 0 0 0
|
| 52 |
+
11 12 4 0 0 0
|
| 53 |
+
12 13 4 0 0 0
|
| 54 |
+
13 14 1 0 0 0
|
| 55 |
+
13 20 4 0 0 0
|
| 56 |
+
14 15 2 0 0 0
|
| 57 |
+
14 16 1 0 0 0
|
| 58 |
+
16 18 1 0 0 0
|
| 59 |
+
18 19 2 0 0 0
|
| 60 |
+
19 20 1 0 0 0
|
| 61 |
+
18 17 1 0 0 0
|
| 62 |
+
1 21 1 0 0 0
|
| 63 |
+
2 22 1 0 0 0
|
| 64 |
+
2 23 1 0 0 0
|
| 65 |
+
3 24 1 0 0 0
|
| 66 |
+
4 25 1 0 0 0
|
| 67 |
+
4 26 1 0 0 0
|
| 68 |
+
5 27 1 0 0 0
|
| 69 |
+
6 28 1 0 0 0
|
| 70 |
+
7 29 1 0 0 0
|
| 71 |
+
8 30 1 0 0 0
|
| 72 |
+
9 31 1 0 0 0
|
| 73 |
+
11 32 1 0 0 0
|
| 74 |
+
16 33 1 0 0 0
|
| 75 |
+
17 34 1 0 0 0
|
| 76 |
+
17 35 1 0 0 0
|
| 77 |
+
M END
|
| 78 |
+
$$$$
|
1b8n/1b8n_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1b8n/1b8n_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1d7j/1d7j_ligand.mol2
ADDED
|
@@ -0,0 +1,43 @@
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
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| 3 |
+
###
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| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1d7j_ligand
|
| 7 |
+
14 13 1 0 0
|
| 8 |
+
SMALL
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| 9 |
+
GAST_HUCK
|
| 10 |
+
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| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 60.8010 -6.0610 -1.8860 C.3 1 BUQ 0.0095
|
| 14 |
+
2 C2 60.6140 -5.5790 -0.4640 C.2 1 BUQ 0.1041
|
| 15 |
+
3 O2 60.4980 -6.4210 0.4290 O.2 1 BUQ -0.3918
|
| 16 |
+
4 C3 60.5610 -4.0930 -0.1430 C.3 1 BUQ 0.0440
|
| 17 |
+
5 C4 60.2240 -3.2290 -1.3580 C.3 1 BUQ 0.0598
|
| 18 |
+
6 O5 59.0760 -3.5710 -2.1240 O.3 1 BUQ -0.3926
|
| 19 |
+
7 H1 60.8117 -7.1608 -1.9019 H 1 BUQ 0.0458
|
| 20 |
+
8 H2 61.7544 -5.6794 -2.2802 H 1 BUQ 0.0458
|
| 21 |
+
9 H3 59.9729 -5.6933 -2.5097 H 1 BUQ 0.0458
|
| 22 |
+
10 H4 61.5425 -3.7834 0.2453 H 1 BUQ 0.0516
|
| 23 |
+
11 H5 59.7933 -3.9284 0.6274 H 1 BUQ 0.0516
|
| 24 |
+
12 H6 61.0906 -3.2641 -2.0345 H 1 BUQ 0.0583
|
| 25 |
+
13 H7 60.0816 -2.1995 -0.9976 H 1 BUQ 0.0583
|
| 26 |
+
14 H8 58.3045 -3.5314 -1.5711 H 1 BUQ 0.2096
|
| 27 |
+
@<TRIPOS>BOND
|
| 28 |
+
1 2 1 1
|
| 29 |
+
2 2 4 1
|
| 30 |
+
3 2 3 2
|
| 31 |
+
4 4 5 1
|
| 32 |
+
5 5 6 1
|
| 33 |
+
6 1 7 1
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| 34 |
+
7 1 8 1
|
| 35 |
+
8 1 9 1
|
| 36 |
+
9 4 10 1
|
| 37 |
+
10 4 11 1
|
| 38 |
+
11 5 12 1
|
| 39 |
+
12 5 13 1
|
| 40 |
+
13 6 14 1
|
| 41 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 42 |
+
1 BUQ 1
|
| 43 |
+
|
1d7j/1d7j_ligand.sdf
ADDED
|
@@ -0,0 +1,33 @@
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| 1 |
+
1d7j_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
14 13 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
60.8010 -6.0610 -1.8860 C 0 0 0 0 0
|
| 6 |
+
60.6140 -5.5790 -0.4640 C 0 0 0 0 0
|
| 7 |
+
60.4980 -6.4210 0.4290 O 0 0 0 0 0
|
| 8 |
+
60.5610 -4.0930 -0.1430 C 0 0 0 0 0
|
| 9 |
+
60.2240 -3.2290 -1.3580 C 0 0 0 0 0
|
| 10 |
+
59.0760 -3.5710 -2.1240 O 0 0 0 0 0
|
| 11 |
+
61.7079 -6.6625 -1.9481 H 0 0 0 0 0
|
| 12 |
+
59.9422 -6.6647 -2.1795 H 0 0 0 0 0
|
| 13 |
+
60.8871 -5.2018 -2.5512 H 0 0 0 0 0
|
| 14 |
+
61.5477 -3.7953 0.2118 H 0 0 0 0 0
|
| 15 |
+
59.7766 -3.9421 0.5987 H 0 0 0 0 0
|
| 16 |
+
61.0689 -3.3437 -2.0371 H 0 0 0 0 0
|
| 17 |
+
60.0189 -2.2360 -0.9581 H 0 0 0 0 0
|
| 18 |
+
58.9819 -2.9516 -2.8514 H 0 0 0 0 0
|
| 19 |
+
2 1 1 0 0 0
|
| 20 |
+
2 4 1 0 0 0
|
| 21 |
+
2 3 2 0 0 0
|
| 22 |
+
4 5 1 0 0 0
|
| 23 |
+
5 6 1 0 0 0
|
| 24 |
+
1 7 1 0 0 0
|
| 25 |
+
1 8 1 0 0 0
|
| 26 |
+
1 9 1 0 0 0
|
| 27 |
+
4 10 1 0 0 0
|
| 28 |
+
4 11 1 0 0 0
|
| 29 |
+
5 12 1 0 0 0
|
| 30 |
+
5 13 1 0 0 0
|
| 31 |
+
6 14 1 0 0 0
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| 32 |
+
M END
|
| 33 |
+
$$$$
|
1d7j/1d7j_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,835 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N GLY A 1 63.911 -19.436 -5.380 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLY A 1 65.059 -18.770 -4.786 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLY A 1 65.277 -17.366 -5.320 1.00 0.00 C
|
| 5 |
+
ATOM 4 O GLY A 1 64.328 -16.705 -5.748 1.00 0.00 O
|
| 6 |
+
ATOM 5 N VAL A 2 66.448 -16.867 -5.090 1.00 0.00 N
|
| 7 |
+
ATOM 6 CA VAL A 2 66.821 -15.557 -5.612 1.00 0.00 C
|
| 8 |
+
ATOM 7 C VAL A 2 68.093 -15.676 -6.446 1.00 0.00 C
|
| 9 |
+
ATOM 8 CB VAL A 2 67.023 -14.530 -4.476 1.00 0.00 C
|
| 10 |
+
ATOM 9 O VAL A 2 69.060 -16.320 -6.028 1.00 0.00 O
|
| 11 |
+
ATOM 10 CG1 VAL A 2 68.123 -14.990 -3.521 1.00 0.00 C
|
| 12 |
+
ATOM 11 CG2 VAL A 2 67.353 -13.155 -5.052 1.00 0.00 C
|
| 13 |
+
ATOM 12 N GLN A 3 68.051 -15.149 -7.653 1.00 0.00 N
|
| 14 |
+
ATOM 13 CA GLN A 3 69.232 -15.001 -8.498 1.00 0.00 C
|
| 15 |
+
ATOM 14 C GLN A 3 69.788 -13.582 -8.423 1.00 0.00 C
|
| 16 |
+
ATOM 15 CB GLN A 3 68.904 -15.361 -9.948 1.00 0.00 C
|
| 17 |
+
ATOM 16 O GLN A 3 69.040 -12.609 -8.550 1.00 0.00 O
|
| 18 |
+
ATOM 17 CG GLN A 3 68.504 -16.817 -10.144 1.00 0.00 C
|
| 19 |
+
ATOM 18 CD GLN A 3 68.205 -17.153 -11.594 1.00 0.00 C
|
| 20 |
+
ATOM 19 NE2 GLN A 3 67.945 -18.427 -11.865 1.00 0.00 N
|
| 21 |
+
ATOM 20 OE1 GLN A 3 68.208 -16.274 -12.461 1.00 0.00 O
|
| 22 |
+
ATOM 21 N VAL A 4 71.085 -13.486 -8.229 1.00 0.00 N
|
| 23 |
+
ATOM 22 CA VAL A 4 71.763 -12.197 -8.144 1.00 0.00 C
|
| 24 |
+
ATOM 23 C VAL A 4 72.722 -12.039 -9.322 1.00 0.00 C
|
| 25 |
+
ATOM 24 CB VAL A 4 72.528 -12.043 -6.810 1.00 0.00 C
|
| 26 |
+
ATOM 25 O VAL A 4 73.656 -12.828 -9.481 1.00 0.00 O
|
| 27 |
+
ATOM 26 CG1 VAL A 4 73.158 -10.656 -6.706 1.00 0.00 C
|
| 28 |
+
ATOM 27 CG2 VAL A 4 71.593 -12.299 -5.628 1.00 0.00 C
|
| 29 |
+
ATOM 28 N GLU A 5 72.430 -11.122 -10.158 1.00 0.00 N
|
| 30 |
+
ATOM 29 CA GLU A 5 73.291 -10.804 -11.294 1.00 0.00 C
|
| 31 |
+
ATOM 30 C GLU A 5 73.885 -9.405 -11.159 1.00 0.00 C
|
| 32 |
+
ATOM 31 CB GLU A 5 72.513 -10.921 -12.607 1.00 0.00 C
|
| 33 |
+
ATOM 32 O GLU A 5 73.154 -8.415 -11.114 1.00 0.00 O
|
| 34 |
+
ATOM 33 CG GLU A 5 73.367 -10.704 -13.848 1.00 0.00 C
|
| 35 |
+
ATOM 34 CD GLU A 5 72.556 -10.664 -15.135 1.00 0.00 C
|
| 36 |
+
ATOM 35 OE1 GLU A 5 71.420 -11.190 -15.153 1.00 0.00 O
|
| 37 |
+
ATOM 36 OE2 GLU A 5 73.062 -10.104 -16.132 1.00 0.00 O
|
| 38 |
+
ATOM 37 N THR A 6 75.174 -9.308 -11.163 1.00 0.00 N
|
| 39 |
+
ATOM 38 CA THR A 6 75.850 -8.029 -10.973 1.00 0.00 C
|
| 40 |
+
ATOM 39 C THR A 6 75.697 -7.148 -12.209 1.00 0.00 C
|
| 41 |
+
ATOM 40 CB THR A 6 77.346 -8.230 -10.663 1.00 0.00 C
|
| 42 |
+
ATOM 41 O THR A 6 75.965 -7.588 -13.328 1.00 0.00 O
|
| 43 |
+
ATOM 42 CG2 THR A 6 78.055 -6.890 -10.493 1.00 0.00 C
|
| 44 |
+
ATOM 43 OG1 THR A 6 77.481 -8.987 -9.455 1.00 0.00 O
|
| 45 |
+
ATOM 44 N ILE A 7 75.264 -5.949 -12.022 1.00 0.00 N
|
| 46 |
+
ATOM 45 CA ILE A 7 75.228 -4.925 -13.062 1.00 0.00 C
|
| 47 |
+
ATOM 46 C ILE A 7 76.478 -4.054 -12.972 1.00 0.00 C
|
| 48 |
+
ATOM 47 CB ILE A 7 73.957 -4.053 -12.952 1.00 0.00 C
|
| 49 |
+
ATOM 48 O ILE A 7 77.135 -3.795 -13.984 1.00 0.00 O
|
| 50 |
+
ATOM 49 CG1 ILE A 7 72.701 -4.910 -13.148 1.00 0.00 C
|
| 51 |
+
ATOM 50 CG2 ILE A 7 74.001 -2.905 -13.966 1.00 0.00 C
|
| 52 |
+
ATOM 51 CD1 ILE A 7 71.403 -4.194 -12.803 1.00 0.00 C
|
| 53 |
+
ATOM 52 N SER A 8 76.841 -3.666 -11.837 1.00 0.00 N
|
| 54 |
+
ATOM 53 CA SER A 8 78.079 -2.969 -11.507 1.00 0.00 C
|
| 55 |
+
ATOM 54 C SER A 8 78.664 -3.471 -10.192 1.00 0.00 C
|
| 56 |
+
ATOM 55 CB SER A 8 77.839 -1.460 -11.424 1.00 0.00 C
|
| 57 |
+
ATOM 56 O SER A 8 77.927 -3.726 -9.237 1.00 0.00 O
|
| 58 |
+
ATOM 57 OG SER A 8 77.091 -1.133 -10.267 1.00 0.00 O
|
| 59 |
+
ATOM 58 N PRO A 9 79.951 -3.606 -10.165 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA PRO A 9 80.556 -4.180 -8.961 1.00 0.00 C
|
| 61 |
+
ATOM 60 C PRO A 9 80.571 -3.205 -7.786 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB PRO A 9 81.980 -4.519 -9.409 1.00 0.00 C
|
| 63 |
+
ATOM 62 O PRO A 9 80.525 -1.989 -7.988 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG PRO A 9 82.299 -3.508 -10.462 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD PRO A 9 81.047 -3.217 -11.239 1.00 0.00 C
|
| 66 |
+
ATOM 65 N GLY A 10 80.564 -3.776 -6.615 1.00 0.00 N
|
| 67 |
+
ATOM 66 CA GLY A 10 80.813 -3.002 -5.410 1.00 0.00 C
|
| 68 |
+
ATOM 67 C GLY A 10 82.268 -3.013 -4.984 1.00 0.00 C
|
| 69 |
+
ATOM 68 O GLY A 10 83.159 -3.258 -5.801 1.00 0.00 O
|
| 70 |
+
ATOM 69 N ASP A 11 82.500 -2.760 -3.642 1.00 0.00 N
|
| 71 |
+
ATOM 70 CA ASP A 11 83.866 -2.725 -3.128 1.00 0.00 C
|
| 72 |
+
ATOM 71 C ASP A 11 84.426 -4.137 -2.961 1.00 0.00 C
|
| 73 |
+
ATOM 72 CB ASP A 11 83.919 -1.978 -1.794 1.00 0.00 C
|
| 74 |
+
ATOM 73 O ASP A 11 85.624 -4.312 -2.731 1.00 0.00 O
|
| 75 |
+
ATOM 74 CG ASP A 11 83.112 -2.657 -0.701 1.00 0.00 C
|
| 76 |
+
ATOM 75 OD1 ASP A 11 82.589 -3.768 -0.930 1.00 0.00 O
|
| 77 |
+
ATOM 76 OD2 ASP A 11 82.996 -2.073 0.398 1.00 0.00 O
|
| 78 |
+
ATOM 77 N GLY A 12 83.527 -5.151 -3.056 1.00 0.00 N
|
| 79 |
+
ATOM 78 CA GLY A 12 83.965 -6.537 -3.008 1.00 0.00 C
|
| 80 |
+
ATOM 79 C GLY A 12 84.466 -6.957 -1.639 1.00 0.00 C
|
| 81 |
+
ATOM 80 O GLY A 12 84.991 -8.060 -1.476 1.00 0.00 O
|
| 82 |
+
ATOM 81 N ARG A 13 84.286 -6.057 -0.560 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA ARG A 13 84.883 -6.307 0.747 1.00 0.00 C
|
| 84 |
+
ATOM 83 C ARG A 13 83.841 -6.199 1.855 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB ARG A 13 86.032 -5.332 1.011 1.00 0.00 C
|
| 86 |
+
ATOM 85 O ARG A 13 83.941 -6.878 2.879 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG ARG A 13 87.213 -5.502 0.068 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD ARG A 13 88.300 -4.471 0.334 1.00 0.00 C
|
| 89 |
+
ATOM 88 NE ARG A 13 89.363 -4.538 -0.664 1.00 0.00 N
|
| 90 |
+
ATOM 89 NH1 ARG A 13 90.585 -2.785 0.217 1.00 0.00 N
|
| 91 |
+
ATOM 90 NH2 ARG A 13 91.333 -3.886 -1.649 1.00 0.00 N
|
| 92 |
+
ATOM 91 CZ ARG A 13 90.424 -3.737 -0.696 1.00 0.00 C
|
| 93 |
+
ATOM 92 N THR A 14 82.971 -5.324 1.762 1.00 0.00 N
|
| 94 |
+
ATOM 93 CA THR A 14 82.000 -5.022 2.807 1.00 0.00 C
|
| 95 |
+
ATOM 94 C THR A 14 80.631 -5.598 2.455 1.00 0.00 C
|
| 96 |
+
ATOM 95 CB THR A 14 81.877 -3.505 3.035 1.00 0.00 C
|
| 97 |
+
ATOM 96 O THR A 14 79.956 -5.102 1.551 1.00 0.00 O
|
| 98 |
+
ATOM 97 CG2 THR A 14 81.135 -3.202 4.334 1.00 0.00 C
|
| 99 |
+
ATOM 98 OG1 THR A 14 83.188 -2.930 3.103 1.00 0.00 O
|
| 100 |
+
ATOM 99 N PHE A 15 80.239 -6.628 3.177 1.00 0.00 N
|
| 101 |
+
ATOM 100 CA PHE A 15 78.953 -7.287 2.983 1.00 0.00 C
|
| 102 |
+
ATOM 101 C PHE A 15 78.055 -7.090 4.199 1.00 0.00 C
|
| 103 |
+
ATOM 102 CB PHE A 15 79.149 -8.782 2.712 1.00 0.00 C
|
| 104 |
+
ATOM 103 O PHE A 15 78.541 -7.000 5.328 1.00 0.00 O
|
| 105 |
+
ATOM 104 CG PHE A 15 79.871 -9.076 1.425 1.00 0.00 C
|
| 106 |
+
ATOM 105 CD1 PHE A 15 79.163 -9.321 0.254 1.00 0.00 C
|
| 107 |
+
ATOM 106 CD2 PHE A 15 81.259 -9.108 1.386 1.00 0.00 C
|
| 108 |
+
ATOM 107 CE1 PHE A 15 79.829 -9.593 -0.938 1.00 0.00 C
|
| 109 |
+
ATOM 108 CE2 PHE A 15 81.931 -9.379 0.197 1.00 0.00 C
|
| 110 |
+
ATOM 109 CZ PHE A 15 81.214 -9.622 -0.963 1.00 0.00 C
|
| 111 |
+
ATOM 110 N PRO A 16 76.772 -6.980 3.920 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA PRO A 16 75.860 -6.836 5.057 1.00 0.00 C
|
| 113 |
+
ATOM 112 C PRO A 16 75.885 -8.044 5.991 1.00 0.00 C
|
| 114 |
+
ATOM 113 CB PRO A 16 74.488 -6.687 4.393 1.00 0.00 C
|
| 115 |
+
ATOM 114 O PRO A 16 76.002 -9.183 5.529 1.00 0.00 O
|
| 116 |
+
ATOM 115 CG PRO A 16 74.788 -6.370 2.964 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD PRO A 16 76.130 -6.950 2.618 1.00 0.00 C
|
| 118 |
+
ATOM 117 N LYS A 17 75.674 -7.785 7.244 1.00 0.00 N
|
| 119 |
+
ATOM 118 CA LYS A 17 75.533 -8.800 8.284 1.00 0.00 C
|
| 120 |
+
ATOM 119 C LYS A 17 74.167 -8.709 8.959 1.00 0.00 C
|
| 121 |
+
ATOM 120 CB LYS A 17 76.644 -8.662 9.325 1.00 0.00 C
|
| 122 |
+
ATOM 121 O LYS A 17 73.541 -7.648 8.963 1.00 0.00 O
|
| 123 |
+
ATOM 122 CG LYS A 17 78.048 -8.796 8.755 1.00 0.00 C
|
| 124 |
+
ATOM 123 CD LYS A 17 79.108 -8.641 9.837 1.00 0.00 C
|
| 125 |
+
ATOM 124 CE LYS A 17 80.515 -8.695 9.256 1.00 0.00 C
|
| 126 |
+
ATOM 125 NZ LYS A 17 81.556 -8.478 10.304 1.00 0.00 N
|
| 127 |
+
ATOM 126 N ARG A 18 73.808 -9.797 9.473 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA ARG A 18 72.551 -9.815 10.214 1.00 0.00 C
|
| 129 |
+
ATOM 128 C ARG A 18 72.522 -8.716 11.270 1.00 0.00 C
|
| 130 |
+
ATOM 129 CB ARG A 18 72.334 -11.180 10.871 1.00 0.00 C
|
| 131 |
+
ATOM 130 O ARG A 18 73.495 -8.527 12.003 1.00 0.00 O
|
| 132 |
+
ATOM 131 CG ARG A 18 70.956 -11.353 11.491 1.00 0.00 C
|
| 133 |
+
ATOM 132 CD ARG A 18 70.779 -12.741 12.090 1.00 0.00 C
|
| 134 |
+
ATOM 133 NE ARG A 18 69.465 -12.897 12.708 1.00 0.00 N
|
| 135 |
+
ATOM 134 NH1 ARG A 18 68.482 -13.869 10.858 1.00 0.00 N
|
| 136 |
+
ATOM 135 NH2 ARG A 18 67.256 -13.522 12.764 1.00 0.00 N
|
| 137 |
+
ATOM 136 CZ ARG A 18 68.404 -13.429 12.109 1.00 0.00 C
|
| 138 |
+
ATOM 137 N GLY A 19 71.371 -7.949 11.297 1.00 0.00 N
|
| 139 |
+
ATOM 138 CA GLY A 19 71.190 -6.892 12.278 1.00 0.00 C
|
| 140 |
+
ATOM 139 C GLY A 19 71.628 -5.529 11.776 1.00 0.00 C
|
| 141 |
+
ATOM 140 O GLY A 19 71.400 -4.515 12.439 1.00 0.00 O
|
| 142 |
+
ATOM 141 N GLN A 20 72.257 -5.540 10.647 1.00 0.00 N
|
| 143 |
+
ATOM 142 CA GLN A 20 72.686 -4.275 10.062 1.00 0.00 C
|
| 144 |
+
ATOM 143 C GLN A 20 71.599 -3.686 9.167 1.00 0.00 C
|
| 145 |
+
ATOM 144 CB GLN A 20 73.978 -4.461 9.263 1.00 0.00 C
|
| 146 |
+
ATOM 145 O GLN A 20 70.823 -4.424 8.557 1.00 0.00 O
|
| 147 |
+
ATOM 146 CG GLN A 20 75.187 -4.802 10.123 1.00 0.00 C
|
| 148 |
+
ATOM 147 CD GLN A 20 76.474 -4.877 9.323 1.00 0.00 C
|
| 149 |
+
ATOM 148 NE2 GLN A 20 77.487 -4.136 9.758 1.00 0.00 N
|
| 150 |
+
ATOM 149 OE1 GLN A 20 76.556 -5.595 8.321 1.00 0.00 O
|
| 151 |
+
ATOM 150 N THR A 21 71.510 -2.371 9.175 1.00 0.00 N
|
| 152 |
+
ATOM 151 CA THR A 21 70.581 -1.670 8.295 1.00 0.00 C
|
| 153 |
+
ATOM 152 C THR A 21 71.189 -1.480 6.908 1.00 0.00 C
|
| 154 |
+
ATOM 153 CB THR A 21 70.186 -0.300 8.878 1.00 0.00 C
|
| 155 |
+
ATOM 154 O THR A 21 72.272 -0.907 6.773 1.00 0.00 O
|
| 156 |
+
ATOM 155 CG2 THR A 21 69.235 0.441 7.943 1.00 0.00 C
|
| 157 |
+
ATOM 156 OG1 THR A 21 69.539 -0.494 10.142 1.00 0.00 O
|
| 158 |
+
ATOM 157 N CYS A 22 70.515 -1.971 5.928 1.00 0.00 N
|
| 159 |
+
ATOM 158 CA CYS A 22 70.886 -1.800 4.528 1.00 0.00 C
|
| 160 |
+
ATOM 159 C CYS A 22 70.185 -0.590 3.922 1.00 0.00 C
|
| 161 |
+
ATOM 160 CB CYS A 22 70.545 -3.055 3.725 1.00 0.00 C
|
| 162 |
+
ATOM 161 O CYS A 22 68.973 -0.431 4.072 1.00 0.00 O
|
| 163 |
+
ATOM 162 SG CYS A 22 71.350 -4.552 4.337 1.00 0.00 S
|
| 164 |
+
ATOM 163 N VAL A 23 70.956 0.249 3.345 1.00 0.00 N
|
| 165 |
+
ATOM 164 CA VAL A 23 70.428 1.399 2.617 1.00 0.00 C
|
| 166 |
+
ATOM 165 C VAL A 23 70.570 1.169 1.114 1.00 0.00 C
|
| 167 |
+
ATOM 166 CB VAL A 23 71.145 2.707 3.026 1.00 0.00 C
|
| 168 |
+
ATOM 167 O VAL A 23 71.683 1.025 0.604 1.00 0.00 O
|
| 169 |
+
ATOM 168 CG1 VAL A 23 70.484 3.913 2.364 1.00 0.00 C
|
| 170 |
+
ATOM 169 CG2 VAL A 23 71.149 2.859 4.546 1.00 0.00 C
|
| 171 |
+
ATOM 170 N VAL A 24 69.448 1.183 0.407 1.00 0.00 N
|
| 172 |
+
ATOM 171 CA VAL A 24 69.482 0.779 -0.994 1.00 0.00 C
|
| 173 |
+
ATOM 172 C VAL A 24 68.626 1.731 -1.828 1.00 0.00 C
|
| 174 |
+
ATOM 173 CB VAL A 24 68.995 -0.676 -1.179 1.00 0.00 C
|
| 175 |
+
ATOM 174 O VAL A 24 67.746 2.411 -1.296 1.00 0.00 O
|
| 176 |
+
ATOM 175 CG1 VAL A 24 69.844 -1.638 -0.350 1.00 0.00 C
|
| 177 |
+
ATOM 176 CG2 VAL A 24 67.520 -0.796 -0.799 1.00 0.00 C
|
| 178 |
+
ATOM 177 N HIS A 25 68.938 1.831 -3.064 1.00 0.00 N
|
| 179 |
+
ATOM 178 CA HIS A 25 67.986 2.217 -4.101 1.00 0.00 C
|
| 180 |
+
ATOM 179 C HIS A 25 67.552 1.010 -4.926 1.00 0.00 C
|
| 181 |
+
ATOM 180 CB HIS A 25 68.591 3.286 -5.012 1.00 0.00 C
|
| 182 |
+
ATOM 181 O HIS A 25 68.331 0.074 -5.124 1.00 0.00 O
|
| 183 |
+
ATOM 182 CG HIS A 25 68.357 4.684 -4.534 1.00 0.00 C
|
| 184 |
+
ATOM 183 CD2 HIS A 25 69.223 5.692 -4.277 1.00 0.00 C
|
| 185 |
+
ATOM 184 ND1 HIS A 25 67.100 5.176 -4.261 1.00 0.00 N
|
| 186 |
+
ATOM 185 CE1 HIS A 25 67.203 6.431 -3.858 1.00 0.00 C
|
| 187 |
+
ATOM 186 NE2 HIS A 25 68.481 6.768 -3.858 1.00 0.00 N
|
| 188 |
+
ATOM 187 N TYR A 26 66.260 1.148 -5.451 1.00 0.00 N
|
| 189 |
+
ATOM 188 CA TYR A 26 65.791 -0.001 -6.218 1.00 0.00 C
|
| 190 |
+
ATOM 189 C TYR A 26 64.692 0.405 -7.192 1.00 0.00 C
|
| 191 |
+
ATOM 190 CB TYR A 26 65.278 -1.100 -5.282 1.00 0.00 C
|
| 192 |
+
ATOM 191 O TYR A 26 64.063 1.454 -7.027 1.00 0.00 O
|
| 193 |
+
ATOM 192 CG TYR A 26 63.948 -0.780 -4.643 1.00 0.00 C
|
| 194 |
+
ATOM 193 CD1 TYR A 26 63.880 -0.067 -3.449 1.00 0.00 C
|
| 195 |
+
ATOM 194 CD2 TYR A 26 62.757 -1.193 -5.231 1.00 0.00 C
|
| 196 |
+
ATOM 195 CE1 TYR A 26 62.657 0.228 -2.855 1.00 0.00 C
|
| 197 |
+
ATOM 196 CE2 TYR A 26 61.529 -0.905 -4.647 1.00 0.00 C
|
| 198 |
+
ATOM 197 OH TYR A 26 60.275 0.094 -2.878 1.00 0.00 O
|
| 199 |
+
ATOM 198 CZ TYR A 26 61.488 -0.194 -3.461 1.00 0.00 C
|
| 200 |
+
ATOM 199 N THR A 27 64.509 -0.400 -8.086 1.00 0.00 N
|
| 201 |
+
ATOM 200 CA THR A 27 63.358 -0.438 -8.981 1.00 0.00 C
|
| 202 |
+
ATOM 201 C THR A 27 62.813 -1.858 -9.101 1.00 0.00 C
|
| 203 |
+
ATOM 202 CB THR A 27 63.721 0.095 -10.380 1.00 0.00 C
|
| 204 |
+
ATOM 203 O THR A 27 63.558 -2.792 -9.406 1.00 0.00 O
|
| 205 |
+
ATOM 204 CG2 THR A 27 62.504 0.101 -11.299 1.00 0.00 C
|
| 206 |
+
ATOM 205 OG1 THR A 27 64.222 1.432 -10.259 1.00 0.00 O
|
| 207 |
+
ATOM 206 N GLY A 28 61.553 -1.966 -8.827 1.00 0.00 N
|
| 208 |
+
ATOM 207 CA GLY A 28 60.894 -3.261 -8.881 1.00 0.00 C
|
| 209 |
+
ATOM 208 C GLY A 28 59.969 -3.410 -10.073 1.00 0.00 C
|
| 210 |
+
ATOM 209 O GLY A 28 59.176 -2.513 -10.366 1.00 0.00 O
|
| 211 |
+
ATOM 210 N MET A 29 60.055 -4.543 -10.650 1.00 0.00 N
|
| 212 |
+
ATOM 211 CA MET A 29 59.283 -4.840 -11.854 1.00 0.00 C
|
| 213 |
+
ATOM 212 C MET A 29 58.737 -6.263 -11.813 1.00 0.00 C
|
| 214 |
+
ATOM 213 CB MET A 29 60.142 -4.646 -13.104 1.00 0.00 C
|
| 215 |
+
ATOM 214 O MET A 29 59.292 -7.127 -11.131 1.00 0.00 O
|
| 216 |
+
ATOM 215 CG MET A 29 60.635 -3.220 -13.294 1.00 0.00 C
|
| 217 |
+
ATOM 216 SD MET A 29 61.970 -3.099 -14.548 1.00 0.00 S
|
| 218 |
+
ATOM 217 CE MET A 29 63.374 -3.716 -13.580 1.00 0.00 C
|
| 219 |
+
ATOM 218 N LEU A 30 57.647 -6.451 -12.554 1.00 0.00 N
|
| 220 |
+
ATOM 219 CA LEU A 30 57.209 -7.804 -12.879 1.00 0.00 C
|
| 221 |
+
ATOM 220 C LEU A 30 58.064 -8.398 -13.994 1.00 0.00 C
|
| 222 |
+
ATOM 221 CB LEU A 30 55.736 -7.806 -13.293 1.00 0.00 C
|
| 223 |
+
ATOM 222 O LEU A 30 58.851 -7.689 -14.624 1.00 0.00 O
|
| 224 |
+
ATOM 223 CG LEU A 30 54.743 -7.252 -12.270 1.00 0.00 C
|
| 225 |
+
ATOM 224 CD1 LEU A 30 53.342 -7.191 -12.870 1.00 0.00 C
|
| 226 |
+
ATOM 225 CD2 LEU A 30 54.751 -8.100 -11.003 1.00 0.00 C
|
| 227 |
+
ATOM 226 N GLU A 31 57.871 -9.615 -14.153 1.00 0.00 N
|
| 228 |
+
ATOM 227 CA GLU A 31 58.679 -10.327 -15.139 1.00 0.00 C
|
| 229 |
+
ATOM 228 C GLU A 31 58.516 -9.719 -16.529 1.00 0.00 C
|
| 230 |
+
ATOM 229 CB GLU A 31 58.307 -11.812 -15.167 1.00 0.00 C
|
| 231 |
+
ATOM 230 O GLU A 31 59.449 -9.741 -17.335 1.00 0.00 O
|
| 232 |
+
ATOM 231 CG GLU A 31 59.272 -12.673 -15.970 1.00 0.00 C
|
| 233 |
+
ATOM 232 CD GLU A 31 58.917 -14.151 -15.948 1.00 0.00 C
|
| 234 |
+
ATOM 233 OE1 GLU A 31 57.769 -14.495 -15.586 1.00 0.00 O
|
| 235 |
+
ATOM 234 OE2 GLU A 31 59.795 -14.973 -16.295 1.00 0.00 O
|
| 236 |
+
ATOM 235 N ASP A 32 57.396 -9.145 -16.810 1.00 0.00 N
|
| 237 |
+
ATOM 236 CA ASP A 32 57.154 -8.584 -18.135 1.00 0.00 C
|
| 238 |
+
ATOM 237 C ASP A 32 57.719 -7.169 -18.244 1.00 0.00 C
|
| 239 |
+
ATOM 238 CB ASP A 32 55.657 -8.577 -18.450 1.00 0.00 C
|
| 240 |
+
ATOM 239 O ASP A 32 57.538 -6.500 -19.264 1.00 0.00 O
|
| 241 |
+
ATOM 240 CG ASP A 32 54.848 -7.749 -17.468 1.00 0.00 C
|
| 242 |
+
ATOM 241 OD1 ASP A 32 55.441 -7.124 -16.562 1.00 0.00 O
|
| 243 |
+
ATOM 242 OD2 ASP A 32 53.605 -7.723 -17.597 1.00 0.00 O
|
| 244 |
+
ATOM 243 N GLY A 33 58.341 -6.691 -17.189 1.00 0.00 N
|
| 245 |
+
ATOM 244 CA GLY A 33 59.017 -5.405 -17.245 1.00 0.00 C
|
| 246 |
+
ATOM 245 C GLY A 33 58.191 -4.270 -16.669 1.00 0.00 C
|
| 247 |
+
ATOM 246 O GLY A 33 58.663 -3.136 -16.580 1.00 0.00 O
|
| 248 |
+
ATOM 247 N LYS A 34 56.973 -4.542 -16.306 1.00 0.00 N
|
| 249 |
+
ATOM 248 CA LYS A 34 56.116 -3.509 -15.730 1.00 0.00 C
|
| 250 |
+
ATOM 249 C LYS A 34 56.606 -3.098 -14.344 1.00 0.00 C
|
| 251 |
+
ATOM 250 CB LYS A 34 54.668 -3.993 -15.651 1.00 0.00 C
|
| 252 |
+
ATOM 251 O LYS A 34 56.653 -3.922 -13.428 1.00 0.00 O
|
| 253 |
+
ATOM 252 CG LYS A 34 53.691 -2.942 -15.146 1.00 0.00 C
|
| 254 |
+
ATOM 253 CD LYS A 34 52.259 -3.462 -15.150 1.00 0.00 C
|
| 255 |
+
ATOM 254 CE LYS A 34 51.298 -2.463 -14.519 1.00 0.00 C
|
| 256 |
+
ATOM 255 NZ LYS A 34 49.887 -2.950 -14.559 1.00 0.00 N
|
| 257 |
+
ATOM 256 N LYS A 35 56.987 -1.874 -14.290 1.00 0.00 N
|
| 258 |
+
ATOM 257 CA LYS A 35 57.449 -1.316 -13.022 1.00 0.00 C
|
| 259 |
+
ATOM 258 C LYS A 35 56.297 -1.172 -12.033 1.00 0.00 C
|
| 260 |
+
ATOM 259 CB LYS A 35 58.121 0.040 -13.245 1.00 0.00 C
|
| 261 |
+
ATOM 260 O LYS A 35 55.229 -0.665 -12.384 1.00 0.00 O
|
| 262 |
+
ATOM 261 CG LYS A 35 58.737 0.639 -11.989 1.00 0.00 C
|
| 263 |
+
ATOM 262 CD LYS A 35 59.515 1.911 -12.300 1.00 0.00 C
|
| 264 |
+
ATOM 263 CE LYS A 35 58.584 3.065 -12.648 1.00 0.00 C
|
| 265 |
+
ATOM 264 NZ LYS A 35 59.325 4.356 -12.774 1.00 0.00 N
|
| 266 |
+
ATOM 265 N PHE A 36 56.594 -1.616 -10.804 1.00 0.00 N
|
| 267 |
+
ATOM 266 CA PHE A 36 55.523 -1.447 -9.829 1.00 0.00 C
|
| 268 |
+
ATOM 267 C PHE A 36 55.991 -0.599 -8.652 1.00 0.00 C
|
| 269 |
+
ATOM 268 CB PHE A 36 55.028 -2.808 -9.332 1.00 0.00 C
|
| 270 |
+
ATOM 269 O PHE A 36 55.173 -0.107 -7.872 1.00 0.00 O
|
| 271 |
+
ATOM 270 CG PHE A 36 56.094 -3.638 -8.670 1.00 0.00 C
|
| 272 |
+
ATOM 271 CD1 PHE A 36 56.731 -4.659 -9.364 1.00 0.00 C
|
| 273 |
+
ATOM 272 CD2 PHE A 36 56.462 -3.395 -7.352 1.00 0.00 C
|
| 274 |
+
ATOM 273 CE1 PHE A 36 57.720 -5.428 -8.755 1.00 0.00 C
|
| 275 |
+
ATOM 274 CE2 PHE A 36 57.448 -4.160 -6.736 1.00 0.00 C
|
| 276 |
+
ATOM 275 CZ PHE A 36 58.075 -5.176 -7.439 1.00 0.00 C
|
| 277 |
+
ATOM 276 N ASP A 37 57.290 -0.402 -8.455 1.00 0.00 N
|
| 278 |
+
ATOM 277 CA ASP A 37 57.803 0.427 -7.368 1.00 0.00 C
|
| 279 |
+
ATOM 278 C ASP A 37 59.247 0.847 -7.633 1.00 0.00 C
|
| 280 |
+
ATOM 279 CB ASP A 37 57.707 -0.317 -6.035 1.00 0.00 C
|
| 281 |
+
ATOM 280 O ASP A 37 59.986 0.145 -8.326 1.00 0.00 O
|
| 282 |
+
ATOM 281 CG ASP A 37 57.835 0.601 -4.833 1.00 0.00 C
|
| 283 |
+
ATOM 282 OD1 ASP A 37 57.637 1.827 -4.978 1.00 0.00 O
|
| 284 |
+
ATOM 283 OD2 ASP A 37 58.139 0.096 -3.731 1.00 0.00 O
|
| 285 |
+
ATOM 284 N SER A 38 59.547 2.034 -7.058 1.00 0.00 N
|
| 286 |
+
ATOM 285 CA SER A 38 60.910 2.531 -7.217 1.00 0.00 C
|
| 287 |
+
ATOM 286 C SER A 38 61.248 3.570 -6.152 1.00 0.00 C
|
| 288 |
+
ATOM 287 CB SER A 38 61.102 3.136 -8.608 1.00 0.00 C
|
| 289 |
+
ATOM 288 O SER A 38 60.553 4.581 -6.021 1.00 0.00 O
|
| 290 |
+
ATOM 289 OG SER A 38 62.423 3.625 -8.767 1.00 0.00 O
|
| 291 |
+
ATOM 290 N SER A 39 62.292 3.376 -5.425 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA SER A 39 62.791 4.363 -4.472 1.00 0.00 C
|
| 293 |
+
ATOM 292 C SER A 39 63.412 5.559 -5.189 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB SER A 39 63.819 3.732 -3.533 1.00 0.00 C
|
| 295 |
+
ATOM 294 O SER A 39 63.467 6.659 -4.637 1.00 0.00 O
|
| 296 |
+
ATOM 295 OG SER A 39 64.936 3.250 -4.260 1.00 0.00 O
|
| 297 |
+
ATOM 296 N ARG A 40 63.855 5.329 -6.310 1.00 0.00 N
|
| 298 |
+
ATOM 297 CA ARG A 40 64.472 6.380 -7.112 1.00 0.00 C
|
| 299 |
+
ATOM 298 C ARG A 40 63.449 7.440 -7.506 1.00 0.00 C
|
| 300 |
+
ATOM 299 CB ARG A 40 65.125 5.789 -8.363 1.00 0.00 C
|
| 301 |
+
ATOM 300 O ARG A 40 63.756 8.634 -7.518 1.00 0.00 O
|
| 302 |
+
ATOM 301 CG ARG A 40 66.297 4.867 -8.069 1.00 0.00 C
|
| 303 |
+
ATOM 302 CD ARG A 40 66.972 4.388 -9.347 1.00 0.00 C
|
| 304 |
+
ATOM 303 NE ARG A 40 68.020 3.409 -9.069 1.00 0.00 N
|
| 305 |
+
ATOM 304 NH1 ARG A 40 69.601 4.972 -8.442 1.00 0.00 N
|
| 306 |
+
ATOM 305 NH2 ARG A 40 70.119 2.740 -8.424 1.00 0.00 N
|
| 307 |
+
ATOM 306 CZ ARG A 40 69.243 3.709 -8.645 1.00 0.00 C
|
| 308 |
+
ATOM 307 N ASP A 41 62.285 6.986 -7.792 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA ASP A 41 61.222 7.909 -8.179 1.00 0.00 C
|
| 310 |
+
ATOM 309 C ASP A 41 60.893 8.875 -7.042 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB ASP A 41 59.968 7.139 -8.596 1.00 0.00 C
|
| 312 |
+
ATOM 311 O ASP A 41 60.517 10.023 -7.285 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG ASP A 41 60.142 6.387 -9.903 1.00 0.00 C
|
| 314 |
+
ATOM 313 OD1 ASP A 41 61.122 6.649 -10.633 1.00 0.00 O
|
| 315 |
+
ATOM 314 OD2 ASP A 41 59.288 5.526 -10.209 1.00 0.00 O
|
| 316 |
+
ATOM 315 N ARG A 42 61.066 8.469 -5.823 1.00 0.00 N
|
| 317 |
+
ATOM 316 CA ARG A 42 60.752 9.267 -4.642 1.00 0.00 C
|
| 318 |
+
ATOM 317 C ARG A 42 61.997 9.968 -4.107 1.00 0.00 C
|
| 319 |
+
ATOM 318 CB ARG A 42 60.134 8.392 -3.550 1.00 0.00 C
|
| 320 |
+
ATOM 319 O ARG A 42 61.923 10.716 -3.130 1.00 0.00 O
|
| 321 |
+
ATOM 320 CG ARG A 42 58.807 7.760 -3.944 1.00 0.00 C
|
| 322 |
+
ATOM 321 CD ARG A 42 58.175 7.006 -2.783 1.00 0.00 C
|
| 323 |
+
ATOM 322 NE ARG A 42 58.975 5.849 -2.392 1.00 0.00 N
|
| 324 |
+
ATOM 323 NH1 ARG A 42 57.852 4.354 -3.747 1.00 0.00 N
|
| 325 |
+
ATOM 324 NH2 ARG A 42 59.588 3.636 -2.436 1.00 0.00 N
|
| 326 |
+
ATOM 325 CZ ARG A 42 58.803 4.616 -2.858 1.00 0.00 C
|
| 327 |
+
ATOM 326 N ASN A 43 63.118 9.677 -4.847 1.00 0.00 N
|
| 328 |
+
ATOM 327 CA ASN A 43 64.408 10.214 -4.428 1.00 0.00 C
|
| 329 |
+
ATOM 328 C ASN A 43 64.649 9.996 -2.937 1.00 0.00 C
|
| 330 |
+
ATOM 329 CB ASN A 43 64.505 11.703 -4.770 1.00 0.00 C
|
| 331 |
+
ATOM 330 O ASN A 43 65.102 10.904 -2.238 1.00 0.00 O
|
| 332 |
+
ATOM 331 CG ASN A 43 65.937 12.197 -4.822 1.00 0.00 C
|
| 333 |
+
ATOM 332 ND2 ASN A 43 66.135 13.474 -4.519 1.00 0.00 N
|
| 334 |
+
ATOM 333 OD1 ASN A 43 66.858 11.438 -5.133 1.00 0.00 O
|
| 335 |
+
ATOM 334 N LYS A 44 64.227 8.886 -2.488 1.00 0.00 N
|
| 336 |
+
ATOM 335 CA LYS A 44 64.419 8.497 -1.093 1.00 0.00 C
|
| 337 |
+
ATOM 336 C LYS A 44 64.835 7.033 -0.984 1.00 0.00 C
|
| 338 |
+
ATOM 337 CB LYS A 44 63.144 8.742 -0.287 1.00 0.00 C
|
| 339 |
+
ATOM 338 O LYS A 44 64.057 6.135 -1.316 1.00 0.00 O
|
| 340 |
+
ATOM 339 CG LYS A 44 63.317 8.559 1.214 1.00 0.00 C
|
| 341 |
+
ATOM 340 CD LYS A 44 62.029 8.867 1.967 1.00 0.00 C
|
| 342 |
+
ATOM 341 CE LYS A 44 62.187 8.642 3.465 1.00 0.00 C
|
| 343 |
+
ATOM 342 NZ LYS A 44 60.928 8.951 4.207 1.00 0.00 N
|
| 344 |
+
ATOM 343 N PRO A 45 66.079 6.853 -0.521 1.00 0.00 N
|
| 345 |
+
ATOM 344 CA PRO A 45 66.537 5.468 -0.391 1.00 0.00 C
|
| 346 |
+
ATOM 345 C PRO A 45 65.674 4.648 0.564 1.00 0.00 C
|
| 347 |
+
ATOM 346 CB PRO A 45 67.961 5.616 0.150 1.00 0.00 C
|
| 348 |
+
ATOM 347 O PRO A 45 65.078 5.201 1.492 1.00 0.00 O
|
| 349 |
+
ATOM 348 CG PRO A 45 68.367 7.006 -0.219 1.00 0.00 C
|
| 350 |
+
ATOM 349 CD PRO A 45 67.140 7.871 -0.246 1.00 0.00 C
|
| 351 |
+
ATOM 350 N PHE A 46 65.529 3.389 0.278 1.00 0.00 N
|
| 352 |
+
ATOM 351 CA PHE A 46 64.833 2.412 1.106 1.00 0.00 C
|
| 353 |
+
ATOM 352 C PHE A 46 65.784 1.784 2.118 1.00 0.00 C
|
| 354 |
+
ATOM 353 CB PHE A 46 64.198 1.322 0.236 1.00 0.00 C
|
| 355 |
+
ATOM 354 O PHE A 46 66.916 1.434 1.780 1.00 0.00 O
|
| 356 |
+
ATOM 355 CG PHE A 46 63.427 0.293 1.017 1.00 0.00 C
|
| 357 |
+
ATOM 356 CD1 PHE A 46 62.221 0.622 1.623 1.00 0.00 C
|
| 358 |
+
ATOM 357 CD2 PHE A 46 63.908 -1.003 1.145 1.00 0.00 C
|
| 359 |
+
ATOM 358 CE1 PHE A 46 61.504 -0.329 2.348 1.00 0.00 C
|
| 360 |
+
ATOM 359 CE2 PHE A 46 63.198 -1.958 1.867 1.00 0.00 C
|
| 361 |
+
ATOM 360 CZ PHE A 46 61.997 -1.619 2.469 1.00 0.00 C
|
| 362 |
+
ATOM 361 N LYS A 47 65.360 1.765 3.397 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA LYS A 47 66.163 1.187 4.470 1.00 0.00 C
|
| 364 |
+
ATOM 363 C LYS A 47 65.475 -0.033 5.076 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB LYS A 47 66.436 2.228 5.557 1.00 0.00 C
|
| 366 |
+
ATOM 365 O LYS A 47 64.263 -0.022 5.299 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG LYS A 47 67.176 3.460 5.061 1.00 0.00 C
|
| 368 |
+
ATOM 367 CD LYS A 47 67.539 4.394 6.209 1.00 0.00 C
|
| 369 |
+
ATOM 368 CE LYS A 47 68.279 5.630 5.713 1.00 0.00 C
|
| 370 |
+
ATOM 369 NZ LYS A 47 68.840 6.429 6.843 1.00 0.00 N
|
| 371 |
+
ATOM 370 N PHE A 48 66.216 -1.081 5.336 1.00 0.00 N
|
| 372 |
+
ATOM 371 CA PHE A 48 65.702 -2.247 6.045 1.00 0.00 C
|
| 373 |
+
ATOM 372 C PHE A 48 66.810 -2.927 6.841 1.00 0.00 C
|
| 374 |
+
ATOM 373 CB PHE A 48 65.074 -3.241 5.065 1.00 0.00 C
|
| 375 |
+
ATOM 374 O PHE A 48 67.988 -2.813 6.498 1.00 0.00 O
|
| 376 |
+
ATOM 375 CG PHE A 48 66.076 -3.949 4.192 1.00 0.00 C
|
| 377 |
+
ATOM 376 CD1 PHE A 48 66.535 -3.362 3.020 1.00 0.00 C
|
| 378 |
+
ATOM 377 CD2 PHE A 48 66.559 -5.202 4.546 1.00 0.00 C
|
| 379 |
+
ATOM 378 CE1 PHE A 48 67.462 -4.015 2.211 1.00 0.00 C
|
| 380 |
+
ATOM 379 CE2 PHE A 48 67.485 -5.861 3.742 1.00 0.00 C
|
| 381 |
+
ATOM 380 CZ PHE A 48 67.935 -5.265 2.574 1.00 0.00 C
|
| 382 |
+
ATOM 381 N MET A 49 66.424 -3.553 7.894 1.00 0.00 N
|
| 383 |
+
ATOM 382 CA MET A 49 67.371 -4.306 8.712 1.00 0.00 C
|
| 384 |
+
ATOM 383 C MET A 49 67.435 -5.763 8.269 1.00 0.00 C
|
| 385 |
+
ATOM 384 CB MET A 49 66.987 -4.226 10.190 1.00 0.00 C
|
| 386 |
+
ATOM 385 O MET A 49 66.409 -6.444 8.208 1.00 0.00 O
|
| 387 |
+
ATOM 386 CG MET A 49 68.061 -4.745 11.132 1.00 0.00 C
|
| 388 |
+
ATOM 387 SD MET A 49 67.624 -4.508 12.898 1.00 0.00 S
|
| 389 |
+
ATOM 388 CE MET A 49 67.934 -2.729 13.068 1.00 0.00 C
|
| 390 |
+
ATOM 389 N LEU A 50 68.640 -6.176 7.947 1.00 0.00 N
|
| 391 |
+
ATOM 390 CA LEU A 50 68.826 -7.550 7.492 1.00 0.00 C
|
| 392 |
+
ATOM 391 C LEU A 50 68.561 -8.539 8.622 1.00 0.00 C
|
| 393 |
+
ATOM 392 CB LEU A 50 70.244 -7.746 6.948 1.00 0.00 C
|
| 394 |
+
ATOM 393 O LEU A 50 69.045 -8.353 9.741 1.00 0.00 O
|
| 395 |
+
ATOM 394 CG LEU A 50 70.488 -9.019 6.136 1.00 0.00 C
|
| 396 |
+
ATOM 395 CD1 LEU A 50 69.743 -8.952 4.808 1.00 0.00 C
|
| 397 |
+
ATOM 396 CD2 LEU A 50 71.981 -9.229 5.907 1.00 0.00 C
|
| 398 |
+
ATOM 397 N GLY A 51 67.871 -9.610 8.341 1.00 0.00 N
|
| 399 |
+
ATOM 398 CA GLY A 51 67.647 -10.688 9.290 1.00 0.00 C
|
| 400 |
+
ATOM 399 C GLY A 51 66.427 -10.467 10.165 1.00 0.00 C
|
| 401 |
+
ATOM 400 O GLY A 51 66.124 -11.287 11.034 1.00 0.00 O
|
| 402 |
+
ATOM 401 N LYS A 52 65.743 -9.388 9.927 1.00 0.00 N
|
| 403 |
+
ATOM 402 CA LYS A 52 64.584 -9.090 10.764 1.00 0.00 C
|
| 404 |
+
ATOM 403 C LYS A 52 63.282 -9.354 10.016 1.00 0.00 C
|
| 405 |
+
ATOM 404 CB LYS A 52 64.629 -7.639 11.244 1.00 0.00 C
|
| 406 |
+
ATOM 405 O LYS A 52 62.203 -8.984 10.485 1.00 0.00 O
|
| 407 |
+
ATOM 406 CG LYS A 52 65.739 -7.350 12.243 1.00 0.00 C
|
| 408 |
+
ATOM 407 CD LYS A 52 65.505 -8.071 13.564 1.00 0.00 C
|
| 409 |
+
ATOM 408 CE LYS A 52 66.565 -7.709 14.595 1.00 0.00 C
|
| 410 |
+
ATOM 409 NZ LYS A 52 66.390 -8.478 15.863 1.00 0.00 N
|
| 411 |
+
ATOM 410 N GLN A 53 63.437 -9.971 8.815 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA GLN A 53 62.275 -10.324 8.005 1.00 0.00 C
|
| 413 |
+
ATOM 412 C GLN A 53 61.419 -9.096 7.707 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB GLN A 53 61.434 -11.392 8.708 1.00 0.00 C
|
| 415 |
+
ATOM 414 O GLN A 53 60.190 -9.182 7.681 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG GLN A 53 62.145 -12.730 8.864 1.00 0.00 C
|
| 417 |
+
ATOM 416 CD GLN A 53 61.263 -13.792 9.494 1.00 0.00 C
|
| 418 |
+
ATOM 417 NE2 GLN A 53 61.885 -14.838 10.028 1.00 0.00 N
|
| 419 |
+
ATOM 418 OE1 GLN A 53 60.034 -13.673 9.501 1.00 0.00 O
|
| 420 |
+
ATOM 419 N GLU A 54 62.028 -7.929 7.529 1.00 0.00 N
|
| 421 |
+
ATOM 420 CA GLU A 54 61.332 -6.693 7.182 1.00 0.00 C
|
| 422 |
+
ATOM 421 C GLU A 54 60.995 -6.648 5.695 1.00 0.00 C
|
| 423 |
+
ATOM 422 CB GLU A 54 62.174 -5.475 7.568 1.00 0.00 C
|
| 424 |
+
ATOM 423 O GLU A 54 60.168 -5.842 5.264 1.00 0.00 O
|
| 425 |
+
ATOM 424 CG GLU A 54 62.356 -5.303 9.069 1.00 0.00 C
|
| 426 |
+
ATOM 425 CD GLU A 54 63.211 -4.101 9.436 1.00 0.00 C
|
| 427 |
+
ATOM 426 OE1 GLU A 54 63.890 -3.544 8.543 1.00 0.00 O
|
| 428 |
+
ATOM 427 OE2 GLU A 54 63.202 -3.713 10.625 1.00 0.00 O
|
| 429 |
+
ATOM 428 N VAL A 55 61.626 -7.527 4.935 1.00 0.00 N
|
| 430 |
+
ATOM 429 CA VAL A 55 61.439 -7.592 3.489 1.00 0.00 C
|
| 431 |
+
ATOM 430 C VAL A 55 61.214 -9.041 3.062 1.00 0.00 C
|
| 432 |
+
ATOM 431 CB VAL A 55 62.646 -6.994 2.733 1.00 0.00 C
|
| 433 |
+
ATOM 432 O VAL A 55 61.408 -9.966 3.854 1.00 0.00 O
|
| 434 |
+
ATOM 433 CG1 VAL A 55 62.765 -5.496 3.004 1.00 0.00 C
|
| 435 |
+
ATOM 434 CG2 VAL A 55 63.934 -7.715 3.130 1.00 0.00 C
|
| 436 |
+
ATOM 435 N ILE A 56 60.716 -9.184 1.786 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA ILE A 56 60.483 -10.535 1.286 1.00 0.00 C
|
| 438 |
+
ATOM 437 C ILE A 56 61.777 -11.344 1.364 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB ILE A 56 59.949 -10.517 -0.163 1.00 0.00 C
|
| 440 |
+
ATOM 439 O ILE A 56 62.871 -10.777 1.367 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG1 ILE A 56 60.918 -9.762 -1.081 1.00 0.00 C
|
| 442 |
+
ATOM 441 CG2 ILE A 56 58.549 -9.897 -0.215 1.00 0.00 C
|
| 443 |
+
ATOM 442 CD1 ILE A 56 60.525 -9.788 -2.552 1.00 0.00 C
|
| 444 |
+
ATOM 443 N ARG A 57 61.663 -12.603 1.496 1.00 0.00 N
|
| 445 |
+
ATOM 444 CA ARG A 57 62.790 -13.516 1.650 1.00 0.00 C
|
| 446 |
+
ATOM 445 C ARG A 57 63.830 -13.293 0.557 1.00 0.00 C
|
| 447 |
+
ATOM 446 CB ARG A 57 62.312 -14.969 1.630 1.00 0.00 C
|
| 448 |
+
ATOM 447 O ARG A 57 65.034 -13.349 0.817 1.00 0.00 O
|
| 449 |
+
ATOM 448 CG ARG A 57 63.413 -15.985 1.890 1.00 0.00 C
|
| 450 |
+
ATOM 449 CD ARG A 57 62.857 -17.394 2.039 1.00 0.00 C
|
| 451 |
+
ATOM 450 NE ARG A 57 63.921 -18.376 2.230 1.00 0.00 N
|
| 452 |
+
ATOM 451 NH1 ARG A 57 62.501 -20.192 2.379 1.00 0.00 N
|
| 453 |
+
ATOM 452 NH2 ARG A 57 64.768 -20.486 2.554 1.00 0.00 N
|
| 454 |
+
ATOM 453 CZ ARG A 57 63.728 -19.682 2.388 1.00 0.00 C
|
| 455 |
+
ATOM 454 N GLY A 58 63.459 -13.131 -0.704 1.00 0.00 N
|
| 456 |
+
ATOM 455 CA GLY A 58 64.368 -12.891 -1.814 1.00 0.00 C
|
| 457 |
+
ATOM 456 C GLY A 58 65.286 -11.705 -1.587 1.00 0.00 C
|
| 458 |
+
ATOM 457 O GLY A 58 66.453 -11.732 -1.984 1.00 0.00 O
|
| 459 |
+
ATOM 458 N TRP A 59 64.764 -10.612 -0.942 1.00 0.00 N
|
| 460 |
+
ATOM 459 CA TRP A 59 65.572 -9.452 -0.582 1.00 0.00 C
|
| 461 |
+
ATOM 460 C TRP A 59 66.559 -9.798 0.527 1.00 0.00 C
|
| 462 |
+
ATOM 461 CB TRP A 59 64.678 -8.289 -0.143 1.00 0.00 C
|
| 463 |
+
ATOM 462 O TRP A 59 67.736 -9.437 0.454 1.00 0.00 O
|
| 464 |
+
ATOM 463 CG TRP A 59 64.239 -7.399 -1.267 1.00 0.00 C
|
| 465 |
+
ATOM 464 CD1 TRP A 59 63.421 -7.734 -2.311 1.00 0.00 C
|
| 466 |
+
ATOM 465 CD2 TRP A 59 64.600 -6.029 -1.463 1.00 0.00 C
|
| 467 |
+
ATOM 466 CE2 TRP A 59 63.963 -5.593 -2.645 1.00 0.00 C
|
| 468 |
+
ATOM 467 CE3 TRP A 59 65.400 -5.125 -0.750 1.00 0.00 C
|
| 469 |
+
ATOM 468 NE1 TRP A 59 63.251 -6.652 -3.143 1.00 0.00 N
|
| 470 |
+
ATOM 469 CH2 TRP A 59 64.890 -3.428 -2.417 1.00 0.00 C
|
| 471 |
+
ATOM 470 CZ2 TRP A 59 64.102 -4.292 -3.133 1.00 0.00 C
|
| 472 |
+
ATOM 471 CZ3 TRP A 59 65.536 -3.830 -1.237 1.00 0.00 C
|
| 473 |
+
ATOM 472 N GLU A 60 66.125 -10.516 1.512 1.00 0.00 N
|
| 474 |
+
ATOM 473 CA GLU A 60 67.002 -10.884 2.619 1.00 0.00 C
|
| 475 |
+
ATOM 474 C GLU A 60 68.216 -11.665 2.126 1.00 0.00 C
|
| 476 |
+
ATOM 475 CB GLU A 60 66.237 -11.702 3.661 1.00 0.00 C
|
| 477 |
+
ATOM 476 O GLU A 60 69.351 -11.356 2.493 1.00 0.00 O
|
| 478 |
+
ATOM 477 CG GLU A 60 65.268 -10.880 4.499 1.00 0.00 C
|
| 479 |
+
ATOM 478 CD GLU A 60 65.874 -10.378 5.799 1.00 0.00 C
|
| 480 |
+
ATOM 479 OE1 GLU A 60 66.962 -10.859 6.187 1.00 0.00 O
|
| 481 |
+
ATOM 480 OE2 GLU A 60 65.254 -9.495 6.435 1.00 0.00 O
|
| 482 |
+
ATOM 481 N GLU A 61 67.964 -12.590 1.272 1.00 0.00 N
|
| 483 |
+
ATOM 482 CA GLU A 61 69.042 -13.445 0.787 1.00 0.00 C
|
| 484 |
+
ATOM 483 C GLU A 61 69.842 -12.756 -0.315 1.00 0.00 C
|
| 485 |
+
ATOM 484 CB GLU A 61 68.484 -14.776 0.277 1.00 0.00 C
|
| 486 |
+
ATOM 485 O GLU A 61 71.067 -12.874 -0.366 1.00 0.00 O
|
| 487 |
+
ATOM 486 CG GLU A 61 67.931 -15.673 1.375 1.00 0.00 C
|
| 488 |
+
ATOM 487 CD GLU A 61 67.553 -17.060 0.883 1.00 0.00 C
|
| 489 |
+
ATOM 488 OE1 GLU A 61 68.034 -17.474 -0.196 1.00 0.00 O
|
| 490 |
+
ATOM 489 OE2 GLU A 61 66.767 -17.739 1.582 1.00 0.00 O
|
| 491 |
+
ATOM 490 N GLY A 62 69.169 -12.107 -1.197 1.00 0.00 N
|
| 492 |
+
ATOM 491 CA GLY A 62 69.839 -11.470 -2.319 1.00 0.00 C
|
| 493 |
+
ATOM 492 C GLY A 62 70.770 -10.349 -1.900 1.00 0.00 C
|
| 494 |
+
ATOM 493 O GLY A 62 71.935 -10.319 -2.304 1.00 0.00 O
|
| 495 |
+
ATOM 494 N VAL A 63 70.290 -9.390 -1.053 1.00 0.00 N
|
| 496 |
+
ATOM 495 CA VAL A 63 71.078 -8.226 -0.663 1.00 0.00 C
|
| 497 |
+
ATOM 496 C VAL A 63 72.249 -8.665 0.214 1.00 0.00 C
|
| 498 |
+
ATOM 497 CB VAL A 63 70.218 -7.181 0.082 1.00 0.00 C
|
| 499 |
+
ATOM 498 O VAL A 63 73.322 -8.055 0.179 1.00 0.00 O
|
| 500 |
+
ATOM 499 CG1 VAL A 63 71.092 -6.058 0.637 1.00 0.00 C
|
| 501 |
+
ATOM 500 CG2 VAL A 63 69.143 -6.617 -0.845 1.00 0.00 C
|
| 502 |
+
ATOM 501 N ALA A 64 72.096 -9.744 0.914 1.00 0.00 N
|
| 503 |
+
ATOM 502 CA ALA A 64 73.171 -10.271 1.750 1.00 0.00 C
|
| 504 |
+
ATOM 503 C ALA A 64 74.385 -10.650 0.908 1.00 0.00 C
|
| 505 |
+
ATOM 504 CB ALA A 64 72.681 -11.478 2.546 1.00 0.00 C
|
| 506 |
+
ATOM 505 O ALA A 64 75.505 -10.722 1.419 1.00 0.00 O
|
| 507 |
+
ATOM 506 N GLN A 65 74.182 -10.921 -0.338 1.00 0.00 N
|
| 508 |
+
ATOM 507 CA GLN A 65 75.253 -11.357 -1.227 1.00 0.00 C
|
| 509 |
+
ATOM 508 C GLN A 65 75.958 -10.165 -1.867 1.00 0.00 C
|
| 510 |
+
ATOM 509 CB GLN A 65 74.707 -12.288 -2.311 1.00 0.00 C
|
| 511 |
+
ATOM 510 O GLN A 65 76.965 -10.329 -2.559 1.00 0.00 O
|
| 512 |
+
ATOM 511 CG GLN A 65 74.128 -13.589 -1.772 1.00 0.00 C
|
| 513 |
+
ATOM 512 CD GLN A 65 73.465 -14.428 -2.847 1.00 0.00 C
|
| 514 |
+
ATOM 513 NE2 GLN A 65 72.318 -15.013 -2.519 1.00 0.00 N
|
| 515 |
+
ATOM 514 OE1 GLN A 65 73.978 -14.548 -3.964 1.00 0.00 O
|
| 516 |
+
ATOM 515 N MET A 66 75.424 -8.993 -1.712 1.00 0.00 N
|
| 517 |
+
ATOM 516 CA MET A 66 75.925 -7.804 -2.394 1.00 0.00 C
|
| 518 |
+
ATOM 517 C MET A 66 76.921 -7.053 -1.519 1.00 0.00 C
|
| 519 |
+
ATOM 518 CB MET A 66 74.769 -6.880 -2.782 1.00 0.00 C
|
| 520 |
+
ATOM 519 O MET A 66 76.726 -6.937 -0.308 1.00 0.00 O
|
| 521 |
+
ATOM 520 CG MET A 66 73.785 -7.505 -3.758 1.00 0.00 C
|
| 522 |
+
ATOM 521 SD MET A 66 72.301 -6.460 -4.027 1.00 0.00 S
|
| 523 |
+
ATOM 522 CE MET A 66 73.070 -5.006 -4.792 1.00 0.00 C
|
| 524 |
+
ATOM 523 N SER A 67 77.974 -6.612 -2.144 1.00 0.00 N
|
| 525 |
+
ATOM 524 CA SER A 67 78.894 -5.748 -1.409 1.00 0.00 C
|
| 526 |
+
ATOM 525 C SER A 67 78.507 -4.281 -1.553 1.00 0.00 C
|
| 527 |
+
ATOM 526 CB SER A 67 80.329 -5.956 -1.895 1.00 0.00 C
|
| 528 |
+
ATOM 527 O SER A 67 77.832 -3.902 -2.513 1.00 0.00 O
|
| 529 |
+
ATOM 528 OG SER A 67 80.450 -5.610 -3.265 1.00 0.00 O
|
| 530 |
+
ATOM 529 N VAL A 68 78.906 -3.473 -0.650 1.00 0.00 N
|
| 531 |
+
ATOM 530 CA VAL A 68 78.580 -2.051 -0.672 1.00 0.00 C
|
| 532 |
+
ATOM 531 C VAL A 68 79.012 -1.442 -2.004 1.00 0.00 C
|
| 533 |
+
ATOM 532 CB VAL A 68 79.247 -1.298 0.500 1.00 0.00 C
|
| 534 |
+
ATOM 533 O VAL A 68 80.122 -1.693 -2.478 1.00 0.00 O
|
| 535 |
+
ATOM 534 CG1 VAL A 68 79.141 0.213 0.302 1.00 0.00 C
|
| 536 |
+
ATOM 535 CG2 VAL A 68 78.617 -1.712 1.828 1.00 0.00 C
|
| 537 |
+
ATOM 536 N GLY A 69 78.165 -0.700 -2.583 1.00 0.00 N
|
| 538 |
+
ATOM 537 CA GLY A 69 78.442 -0.063 -3.860 1.00 0.00 C
|
| 539 |
+
ATOM 538 C GLY A 69 78.008 -0.899 -5.050 1.00 0.00 C
|
| 540 |
+
ATOM 539 O GLY A 69 78.026 -0.425 -6.188 1.00 0.00 O
|
| 541 |
+
ATOM 540 N GLN A 70 77.642 -2.118 -4.754 1.00 0.00 N
|
| 542 |
+
ATOM 541 CA GLN A 70 77.249 -3.005 -5.843 1.00 0.00 C
|
| 543 |
+
ATOM 542 C GLN A 70 75.842 -2.682 -6.336 1.00 0.00 C
|
| 544 |
+
ATOM 543 CB GLN A 70 77.327 -4.467 -5.401 1.00 0.00 C
|
| 545 |
+
ATOM 544 O GLN A 70 74.958 -2.360 -5.539 1.00 0.00 O
|
| 546 |
+
ATOM 545 CG GLN A 70 77.041 -5.463 -6.516 1.00 0.00 C
|
| 547 |
+
ATOM 546 CD GLN A 70 77.228 -6.904 -6.077 1.00 0.00 C
|
| 548 |
+
ATOM 547 NE2 GLN A 70 76.573 -7.826 -6.775 1.00 0.00 N
|
| 549 |
+
ATOM 548 OE1 GLN A 70 77.955 -7.186 -5.120 1.00 0.00 O
|
| 550 |
+
ATOM 549 N ARG A 71 75.691 -2.700 -7.620 1.00 0.00 N
|
| 551 |
+
ATOM 550 CA ARG A 71 74.388 -2.707 -8.277 1.00 0.00 C
|
| 552 |
+
ATOM 551 C ARG A 71 74.112 -4.057 -8.931 1.00 0.00 C
|
| 553 |
+
ATOM 552 CB ARG A 71 74.306 -1.592 -9.320 1.00 0.00 C
|
| 554 |
+
ATOM 553 O ARG A 71 74.948 -4.575 -9.675 1.00 0.00 O
|
| 555 |
+
ATOM 554 CG ARG A 71 72.934 -1.446 -9.960 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD ARG A 71 72.883 -0.266 -10.921 1.00 0.00 C
|
| 557 |
+
ATOM 556 NE ARG A 71 71.599 -0.190 -11.613 1.00 0.00 N
|
| 558 |
+
ATOM 557 NH1 ARG A 71 72.302 1.353 -13.182 1.00 0.00 N
|
| 559 |
+
ATOM 558 NH2 ARG A 71 70.148 0.569 -13.222 1.00 0.00 N
|
| 560 |
+
ATOM 559 CZ ARG A 71 71.352 0.577 -12.671 1.00 0.00 C
|
| 561 |
+
ATOM 560 N ALA A 72 72.908 -4.611 -8.649 1.00 0.00 N
|
| 562 |
+
ATOM 561 CA ALA A 72 72.627 -5.968 -9.111 1.00 0.00 C
|
| 563 |
+
ATOM 562 C ALA A 72 71.161 -6.121 -9.505 1.00 0.00 C
|
| 564 |
+
ATOM 563 CB ALA A 72 72.994 -6.983 -8.031 1.00 0.00 C
|
| 565 |
+
ATOM 564 O ALA A 72 70.295 -5.410 -8.988 1.00 0.00 O
|
| 566 |
+
ATOM 565 N LYS A 73 70.931 -7.014 -10.438 1.00 0.00 N
|
| 567 |
+
ATOM 566 CA LYS A 73 69.592 -7.496 -10.762 1.00 0.00 C
|
| 568 |
+
ATOM 567 C LYS A 73 69.231 -8.722 -9.928 1.00 0.00 C
|
| 569 |
+
ATOM 568 CB LYS A 73 69.487 -7.827 -12.252 1.00 0.00 C
|
| 570 |
+
ATOM 569 O LYS A 73 69.932 -9.734 -9.968 1.00 0.00 O
|
| 571 |
+
ATOM 570 CG LYS A 73 68.094 -8.250 -12.695 1.00 0.00 C
|
| 572 |
+
ATOM 571 CD LYS A 73 68.051 -8.554 -14.187 1.00 0.00 C
|
| 573 |
+
ATOM 572 CE LYS A 73 66.726 -9.187 -14.592 1.00 0.00 C
|
| 574 |
+
ATOM 573 NZ LYS A 73 66.732 -9.617 -16.023 1.00 0.00 N
|
| 575 |
+
ATOM 574 N LEU A 74 68.208 -8.584 -9.155 1.00 0.00 N
|
| 576 |
+
ATOM 575 CA LEU A 74 67.651 -9.707 -8.409 1.00 0.00 C
|
| 577 |
+
ATOM 576 C LEU A 74 66.427 -10.278 -9.117 1.00 0.00 C
|
| 578 |
+
ATOM 577 CB LEU A 74 67.279 -9.275 -6.989 1.00 0.00 C
|
| 579 |
+
ATOM 578 O LEU A 74 65.473 -9.550 -9.400 1.00 0.00 O
|
| 580 |
+
ATOM 579 CG LEU A 74 68.378 -8.586 -6.179 1.00 0.00 C
|
| 581 |
+
ATOM 580 CD1 LEU A 74 67.922 -8.372 -4.740 1.00 0.00 C
|
| 582 |
+
ATOM 581 CD2 LEU A 74 69.665 -9.403 -6.221 1.00 0.00 C
|
| 583 |
+
ATOM 582 N THR A 75 66.481 -11.528 -9.469 1.00 0.00 N
|
| 584 |
+
ATOM 583 CA THR A 75 65.305 -12.252 -9.939 1.00 0.00 C
|
| 585 |
+
ATOM 584 C THR A 75 64.795 -13.210 -8.867 1.00 0.00 C
|
| 586 |
+
ATOM 585 CB THR A 75 65.611 -13.036 -11.229 1.00 0.00 C
|
| 587 |
+
ATOM 586 O THR A 75 65.500 -14.142 -8.474 1.00 0.00 O
|
| 588 |
+
ATOM 587 CG2 THR A 75 64.347 -13.670 -11.801 1.00 0.00 C
|
| 589 |
+
ATOM 588 OG1 THR A 75 66.168 -12.145 -12.203 1.00 0.00 O
|
| 590 |
+
ATOM 589 N ILE A 76 63.599 -12.943 -8.417 1.00 0.00 N
|
| 591 |
+
ATOM 590 CA ILE A 76 63.070 -13.603 -7.228 1.00 0.00 C
|
| 592 |
+
ATOM 591 C ILE A 76 61.861 -14.457 -7.606 1.00 0.00 C
|
| 593 |
+
ATOM 592 CB ILE A 76 62.681 -12.579 -6.138 1.00 0.00 C
|
| 594 |
+
ATOM 593 O ILE A 76 60.887 -13.951 -8.167 1.00 0.00 O
|
| 595 |
+
ATOM 594 CG1 ILE A 76 63.888 -11.707 -5.770 1.00 0.00 C
|
| 596 |
+
ATOM 595 CG2 ILE A 76 62.122 -13.291 -4.903 1.00 0.00 C
|
| 597 |
+
ATOM 596 CD1 ILE A 76 63.563 -10.577 -4.804 1.00 0.00 C
|
| 598 |
+
ATOM 597 N SER A 77 61.954 -15.754 -7.248 1.00 0.00 N
|
| 599 |
+
ATOM 598 CA SER A 77 60.863 -16.684 -7.519 1.00 0.00 C
|
| 600 |
+
ATOM 599 C SER A 77 59.658 -16.398 -6.629 1.00 0.00 C
|
| 601 |
+
ATOM 600 CB SER A 77 61.325 -18.128 -7.315 1.00 0.00 C
|
| 602 |
+
ATOM 601 O SER A 77 59.802 -15.832 -5.544 1.00 0.00 O
|
| 603 |
+
ATOM 602 OG SER A 77 61.571 -18.388 -5.944 1.00 0.00 O
|
| 604 |
+
ATOM 603 N PRO A 78 58.509 -16.834 -7.021 1.00 0.00 N
|
| 605 |
+
ATOM 604 CA PRO A 78 57.287 -16.532 -6.273 1.00 0.00 C
|
| 606 |
+
ATOM 605 C PRO A 78 57.368 -16.965 -4.812 1.00 0.00 C
|
| 607 |
+
ATOM 606 CB PRO A 78 56.212 -17.326 -7.020 1.00 0.00 C
|
| 608 |
+
ATOM 607 O PRO A 78 56.916 -16.238 -3.923 1.00 0.00 O
|
| 609 |
+
ATOM 608 CG PRO A 78 56.699 -17.396 -8.431 1.00 0.00 C
|
| 610 |
+
ATOM 609 CD PRO A 78 58.195 -17.520 -8.413 1.00 0.00 C
|
| 611 |
+
ATOM 610 N ASP A 79 57.978 -18.074 -4.563 1.00 0.00 N
|
| 612 |
+
ATOM 611 CA ASP A 79 58.012 -18.585 -3.196 1.00 0.00 C
|
| 613 |
+
ATOM 612 C ASP A 79 58.938 -17.746 -2.318 1.00 0.00 C
|
| 614 |
+
ATOM 613 CB ASP A 79 58.457 -20.049 -3.181 1.00 0.00 C
|
| 615 |
+
ATOM 614 O ASP A 79 58.836 -17.780 -1.090 1.00 0.00 O
|
| 616 |
+
ATOM 615 CG ASP A 79 57.452 -20.980 -3.836 1.00 0.00 C
|
| 617 |
+
ATOM 616 OD1 ASP A 79 56.238 -20.679 -3.819 1.00 0.00 O
|
| 618 |
+
ATOM 617 OD2 ASP A 79 57.877 -22.028 -4.372 1.00 0.00 O
|
| 619 |
+
ATOM 618 N TYR A 80 59.801 -16.971 -2.860 1.00 0.00 N
|
| 620 |
+
ATOM 619 CA TYR A 80 60.690 -16.079 -2.124 1.00 0.00 C
|
| 621 |
+
ATOM 620 C TYR A 80 60.167 -14.648 -2.147 1.00 0.00 C
|
| 622 |
+
ATOM 621 CB TYR A 80 62.105 -16.128 -2.709 1.00 0.00 C
|
| 623 |
+
ATOM 622 O TYR A 80 60.818 -13.735 -1.632 1.00 0.00 O
|
| 624 |
+
ATOM 623 CG TYR A 80 62.937 -17.274 -2.187 1.00 0.00 C
|
| 625 |
+
ATOM 624 CD1 TYR A 80 64.218 -17.059 -1.684 1.00 0.00 C
|
| 626 |
+
ATOM 625 CD2 TYR A 80 62.445 -18.575 -2.198 1.00 0.00 C
|
| 627 |
+
ATOM 626 CE1 TYR A 80 64.990 -18.111 -1.205 1.00 0.00 C
|
| 628 |
+
ATOM 627 CE2 TYR A 80 63.208 -19.636 -1.721 1.00 0.00 C
|
| 629 |
+
ATOM 628 OH TYR A 80 65.237 -20.441 -0.754 1.00 0.00 O
|
| 630 |
+
ATOM 629 CZ TYR A 80 64.477 -19.395 -1.227 1.00 0.00 C
|
| 631 |
+
ATOM 630 N ALA A 81 58.988 -14.484 -2.794 1.00 0.00 N
|
| 632 |
+
ATOM 631 CA ALA A 81 58.355 -13.169 -2.879 1.00 0.00 C
|
| 633 |
+
ATOM 632 C ALA A 81 56.989 -13.174 -2.201 1.00 0.00 C
|
| 634 |
+
ATOM 633 CB ALA A 81 58.221 -12.736 -4.338 1.00 0.00 C
|
| 635 |
+
ATOM 634 O ALA A 81 56.894 -13.333 -0.981 1.00 0.00 O
|
| 636 |
+
ATOM 635 N TYR A 82 55.869 -13.043 -2.995 1.00 0.00 N
|
| 637 |
+
ATOM 636 CA TYR A 82 54.545 -12.924 -2.395 1.00 0.00 C
|
| 638 |
+
ATOM 637 C TYR A 82 53.722 -14.184 -2.635 1.00 0.00 C
|
| 639 |
+
ATOM 638 CB TYR A 82 53.809 -11.705 -2.958 1.00 0.00 C
|
| 640 |
+
ATOM 639 O TYR A 82 52.557 -14.257 -2.236 1.00 0.00 O
|
| 641 |
+
ATOM 640 CG TYR A 82 54.463 -10.388 -2.616 1.00 0.00 C
|
| 642 |
+
ATOM 641 CD1 TYR A 82 54.294 -9.810 -1.359 1.00 0.00 C
|
| 643 |
+
ATOM 642 CD2 TYR A 82 55.251 -9.720 -3.547 1.00 0.00 C
|
| 644 |
+
ATOM 643 CE1 TYR A 82 54.894 -8.597 -1.040 1.00 0.00 C
|
| 645 |
+
ATOM 644 CE2 TYR A 82 55.855 -8.506 -3.239 1.00 0.00 C
|
| 646 |
+
ATOM 645 OH TYR A 82 56.268 -6.752 -1.673 1.00 0.00 O
|
| 647 |
+
ATOM 646 CZ TYR A 82 55.672 -7.953 -1.984 1.00 0.00 C
|
| 648 |
+
ATOM 647 N GLY A 83 54.360 -15.192 -3.147 1.00 0.00 N
|
| 649 |
+
ATOM 648 CA GLY A 83 53.835 -16.542 -3.278 1.00 0.00 C
|
| 650 |
+
ATOM 649 C GLY A 83 52.481 -16.592 -3.961 1.00 0.00 C
|
| 651 |
+
ATOM 650 O GLY A 83 52.246 -15.875 -4.936 1.00 0.00 O
|
| 652 |
+
ATOM 651 N ALA A 84 51.563 -17.418 -3.487 1.00 0.00 N
|
| 653 |
+
ATOM 652 CA ALA A 84 50.272 -17.738 -4.091 1.00 0.00 C
|
| 654 |
+
ATOM 653 C ALA A 84 49.270 -16.607 -3.872 1.00 0.00 C
|
| 655 |
+
ATOM 654 CB ALA A 84 49.726 -19.045 -3.523 1.00 0.00 C
|
| 656 |
+
ATOM 655 O ALA A 84 48.341 -16.431 -4.663 1.00 0.00 O
|
| 657 |
+
ATOM 656 N THR A 85 49.453 -15.820 -2.920 1.00 0.00 N
|
| 658 |
+
ATOM 657 CA THR A 85 48.493 -14.778 -2.576 1.00 0.00 C
|
| 659 |
+
ATOM 658 C THR A 85 48.791 -13.493 -3.342 1.00 0.00 C
|
| 660 |
+
ATOM 659 CB THR A 85 48.499 -14.490 -1.063 1.00 0.00 C
|
| 661 |
+
ATOM 660 O THR A 85 47.874 -12.753 -3.706 1.00 0.00 O
|
| 662 |
+
ATOM 661 CG2 THR A 85 47.374 -13.534 -0.681 1.00 0.00 C
|
| 663 |
+
ATOM 662 OG1 THR A 85 48.329 -15.720 -0.348 1.00 0.00 O
|
| 664 |
+
ATOM 663 N GLY A 86 50.099 -13.323 -3.647 1.00 0.00 N
|
| 665 |
+
ATOM 664 CA GLY A 86 50.485 -12.043 -4.220 1.00 0.00 C
|
| 666 |
+
ATOM 665 C GLY A 86 50.305 -10.883 -3.260 1.00 0.00 C
|
| 667 |
+
ATOM 666 O GLY A 86 50.287 -11.074 -2.043 1.00 0.00 O
|
| 668 |
+
ATOM 667 N HIS A 87 50.371 -9.691 -3.755 1.00 0.00 N
|
| 669 |
+
ATOM 668 CA HIS A 87 50.036 -8.449 -3.066 1.00 0.00 C
|
| 670 |
+
ATOM 669 C HIS A 87 48.907 -7.712 -3.778 1.00 0.00 C
|
| 671 |
+
ATOM 670 CB HIS A 87 51.266 -7.547 -2.960 1.00 0.00 C
|
| 672 |
+
ATOM 671 O HIS A 87 49.083 -7.232 -4.901 1.00 0.00 O
|
| 673 |
+
ATOM 672 CG HIS A 87 51.100 -6.417 -1.994 1.00 0.00 C
|
| 674 |
+
ATOM 673 CD2 HIS A 87 51.781 -6.103 -0.866 1.00 0.00 C
|
| 675 |
+
ATOM 674 ND1 HIS A 87 50.129 -5.450 -2.140 1.00 0.00 N
|
| 676 |
+
ATOM 675 CE1 HIS A 87 50.221 -4.587 -1.141 1.00 0.00 C
|
| 677 |
+
ATOM 676 NE2 HIS A 87 51.215 -4.962 -0.355 1.00 0.00 N
|
| 678 |
+
ATOM 677 N PRO A 88 47.695 -7.699 -3.105 1.00 0.00 N
|
| 679 |
+
ATOM 678 CA PRO A 88 46.490 -7.248 -3.806 1.00 0.00 C
|
| 680 |
+
ATOM 679 C PRO A 88 46.673 -5.891 -4.480 1.00 0.00 C
|
| 681 |
+
ATOM 680 CB PRO A 88 45.443 -7.169 -2.693 1.00 0.00 C
|
| 682 |
+
ATOM 681 O PRO A 88 47.125 -4.937 -3.844 1.00 0.00 O
|
| 683 |
+
ATOM 682 CG PRO A 88 45.912 -8.137 -1.656 1.00 0.00 C
|
| 684 |
+
ATOM 683 CD PRO A 88 47.413 -8.196 -1.703 1.00 0.00 C
|
| 685 |
+
ATOM 684 N GLY A 89 46.403 -5.849 -5.699 1.00 0.00 N
|
| 686 |
+
ATOM 685 CA GLY A 89 46.403 -4.612 -6.465 1.00 0.00 C
|
| 687 |
+
ATOM 686 C GLY A 89 47.756 -4.280 -7.063 1.00 0.00 C
|
| 688 |
+
ATOM 687 O GLY A 89 47.867 -3.385 -7.904 1.00 0.00 O
|
| 689 |
+
ATOM 688 N ILE A 90 48.763 -5.063 -6.626 1.00 0.00 N
|
| 690 |
+
ATOM 689 CA ILE A 90 50.081 -4.638 -7.084 1.00 0.00 C
|
| 691 |
+
ATOM 690 C ILE A 90 50.834 -5.832 -7.668 1.00 0.00 C
|
| 692 |
+
ATOM 691 CB ILE A 90 50.898 -3.995 -5.940 1.00 0.00 C
|
| 693 |
+
ATOM 692 O ILE A 90 51.274 -5.793 -8.819 1.00 0.00 O
|
| 694 |
+
ATOM 693 CG1 ILE A 90 50.148 -2.791 -5.360 1.00 0.00 C
|
| 695 |
+
ATOM 694 CG2 ILE A 90 52.290 -3.588 -6.434 1.00 0.00 C
|
| 696 |
+
ATOM 695 CD1 ILE A 90 50.807 -2.187 -4.128 1.00 0.00 C
|
| 697 |
+
ATOM 696 N ILE A 91 50.928 -6.869 -6.910 1.00 0.00 N
|
| 698 |
+
ATOM 697 CA ILE A 91 51.676 -8.052 -7.324 1.00 0.00 C
|
| 699 |
+
ATOM 698 C ILE A 91 50.715 -9.218 -7.545 1.00 0.00 C
|
| 700 |
+
ATOM 699 CB ILE A 91 52.752 -8.433 -6.283 1.00 0.00 C
|
| 701 |
+
ATOM 700 O ILE A 91 50.058 -9.676 -6.606 1.00 0.00 O
|
| 702 |
+
ATOM 701 CG1 ILE A 91 53.609 -7.212 -5.928 1.00 0.00 C
|
| 703 |
+
ATOM 702 CG2 ILE A 91 53.622 -9.582 -6.802 1.00 0.00 C
|
| 704 |
+
ATOM 703 CD1 ILE A 91 54.288 -6.564 -7.127 1.00 0.00 C
|
| 705 |
+
ATOM 704 N PRO A 92 50.530 -9.729 -8.721 1.00 0.00 N
|
| 706 |
+
ATOM 705 CA PRO A 92 49.674 -10.896 -8.952 1.00 0.00 C
|
| 707 |
+
ATOM 706 C PRO A 92 50.190 -12.153 -8.255 1.00 0.00 C
|
| 708 |
+
ATOM 707 CB PRO A 92 49.711 -11.062 -10.474 1.00 0.00 C
|
| 709 |
+
ATOM 708 O PRO A 92 51.374 -12.237 -7.922 1.00 0.00 O
|
| 710 |
+
ATOM 709 CG PRO A 92 50.268 -9.773 -10.986 1.00 0.00 C
|
| 711 |
+
ATOM 710 CD PRO A 92 51.123 -9.163 -9.913 1.00 0.00 C
|
| 712 |
+
ATOM 711 N PRO A 93 49.304 -13.085 -8.093 1.00 0.00 N
|
| 713 |
+
ATOM 712 CA PRO A 93 49.744 -14.381 -7.568 1.00 0.00 C
|
| 714 |
+
ATOM 713 C PRO A 93 50.802 -15.043 -8.447 1.00 0.00 C
|
| 715 |
+
ATOM 714 CB PRO A 93 48.456 -15.208 -7.546 1.00 0.00 C
|
| 716 |
+
ATOM 715 O PRO A 93 50.760 -14.916 -9.674 1.00 0.00 O
|
| 717 |
+
ATOM 716 CG PRO A 93 47.355 -14.199 -7.486 1.00 0.00 C
|
| 718 |
+
ATOM 717 CD PRO A 93 47.788 -12.975 -8.239 1.00 0.00 C
|
| 719 |
+
ATOM 718 N HIS A 94 51.783 -15.739 -7.769 1.00 0.00 N
|
| 720 |
+
ATOM 719 CA HIS A 94 52.800 -16.579 -8.391 1.00 0.00 C
|
| 721 |
+
ATOM 720 C HIS A 94 53.703 -15.762 -9.310 1.00 0.00 C
|
| 722 |
+
ATOM 721 CB HIS A 94 52.147 -17.719 -9.175 1.00 0.00 C
|
| 723 |
+
ATOM 722 O HIS A 94 54.252 -16.292 -10.278 1.00 0.00 O
|
| 724 |
+
ATOM 723 CG HIS A 94 51.379 -18.674 -8.318 1.00 0.00 C
|
| 725 |
+
ATOM 724 CD2 HIS A 94 50.048 -18.899 -8.212 1.00 0.00 C
|
| 726 |
+
ATOM 725 ND1 HIS A 94 51.988 -19.533 -7.429 1.00 0.00 N
|
| 727 |
+
ATOM 726 CE1 HIS A 94 51.063 -20.250 -6.813 1.00 0.00 C
|
| 728 |
+
ATOM 727 NE2 HIS A 94 49.876 -19.885 -7.270 1.00 0.00 N
|
| 729 |
+
ATOM 728 N ALA A 95 53.786 -14.507 -8.986 1.00 0.00 N
|
| 730 |
+
ATOM 729 CA ALA A 95 54.595 -13.636 -9.835 1.00 0.00 C
|
| 731 |
+
ATOM 730 C ALA A 95 56.076 -13.750 -9.485 1.00 0.00 C
|
| 732 |
+
ATOM 731 CB ALA A 95 54.131 -12.187 -9.707 1.00 0.00 C
|
| 733 |
+
ATOM 732 O ALA A 95 56.437 -13.829 -8.309 1.00 0.00 O
|
| 734 |
+
ATOM 733 N THR A 96 56.881 -13.880 -10.479 1.00 0.00 N
|
| 735 |
+
ATOM 734 CA THR A 96 58.318 -13.654 -10.361 1.00 0.00 C
|
| 736 |
+
ATOM 735 C THR A 96 58.633 -12.160 -10.380 1.00 0.00 C
|
| 737 |
+
ATOM 736 CB THR A 96 59.090 -14.358 -11.492 1.00 0.00 C
|
| 738 |
+
ATOM 737 O THR A 96 58.143 -11.428 -11.241 1.00 0.00 O
|
| 739 |
+
ATOM 738 CG2 THR A 96 60.589 -14.110 -11.373 1.00 0.00 C
|
| 740 |
+
ATOM 739 OG1 THR A 96 58.843 -15.768 -11.424 1.00 0.00 O
|
| 741 |
+
ATOM 740 N LEU A 97 59.438 -11.731 -9.445 1.00 0.00 N
|
| 742 |
+
ATOM 741 CA LEU A 97 59.759 -10.313 -9.335 1.00 0.00 C
|
| 743 |
+
ATOM 742 C LEU A 97 61.204 -10.050 -9.745 1.00 0.00 C
|
| 744 |
+
ATOM 743 CB LEU A 97 59.524 -9.819 -7.905 1.00 0.00 C
|
| 745 |
+
ATOM 744 O LEU A 97 62.084 -10.880 -9.505 1.00 0.00 O
|
| 746 |
+
ATOM 745 CG LEU A 97 58.127 -10.054 -7.328 1.00 0.00 C
|
| 747 |
+
ATOM 746 CD1 LEU A 97 58.030 -9.473 -5.921 1.00 0.00 C
|
| 748 |
+
ATOM 747 CD2 LEU A 97 57.064 -9.447 -8.237 1.00 0.00 C
|
| 749 |
+
ATOM 748 N VAL A 98 61.412 -8.953 -10.367 1.00 0.00 N
|
| 750 |
+
ATOM 749 CA VAL A 98 62.741 -8.511 -10.777 1.00 0.00 C
|
| 751 |
+
ATOM 750 C VAL A 98 63.051 -7.153 -10.150 1.00 0.00 C
|
| 752 |
+
ATOM 751 CB VAL A 98 62.863 -8.428 -12.314 1.00 0.00 C
|
| 753 |
+
ATOM 752 O VAL A 98 62.261 -6.212 -10.271 1.00 0.00 O
|
| 754 |
+
ATOM 753 CG1 VAL A 98 64.257 -7.953 -12.722 1.00 0.00 C
|
| 755 |
+
ATOM 754 CG2 VAL A 98 62.551 -9.782 -12.948 1.00 0.00 C
|
| 756 |
+
ATOM 755 N PHE A 99 64.179 -7.123 -9.494 1.00 0.00 N
|
| 757 |
+
ATOM 756 CA PHE A 99 64.588 -5.869 -8.871 1.00 0.00 C
|
| 758 |
+
ATOM 757 C PHE A 99 65.954 -5.430 -9.384 1.00 0.00 C
|
| 759 |
+
ATOM 758 CB PHE A 99 64.620 -6.011 -7.346 1.00 0.00 C
|
| 760 |
+
ATOM 759 O PHE A 99 66.858 -6.253 -9.543 1.00 0.00 O
|
| 761 |
+
ATOM 760 CG PHE A 99 63.263 -6.220 -6.728 1.00 0.00 C
|
| 762 |
+
ATOM 761 CD1 PHE A 99 62.504 -5.137 -6.301 1.00 0.00 C
|
| 763 |
+
ATOM 762 CD2 PHE A 99 62.748 -7.500 -6.573 1.00 0.00 C
|
| 764 |
+
ATOM 763 CE1 PHE A 99 61.250 -5.328 -5.727 1.00 0.00 C
|
| 765 |
+
ATOM 764 CE2 PHE A 99 61.494 -7.699 -6.002 1.00 0.00 C
|
| 766 |
+
ATOM 765 CZ PHE A 99 60.748 -6.611 -5.579 1.00 0.00 C
|
| 767 |
+
ATOM 766 N ASP A 100 66.037 -4.209 -9.735 1.00 0.00 N
|
| 768 |
+
ATOM 767 CA ASP A 100 67.314 -3.508 -9.835 1.00 0.00 C
|
| 769 |
+
ATOM 768 C ASP A 100 67.685 -2.854 -8.505 1.00 0.00 C
|
| 770 |
+
ATOM 769 CB ASP A 100 67.263 -2.455 -10.944 1.00 0.00 C
|
| 771 |
+
ATOM 770 O ASP A 100 67.035 -1.899 -8.074 1.00 0.00 O
|
| 772 |
+
ATOM 771 CG ASP A 100 68.600 -1.771 -11.173 1.00 0.00 C
|
| 773 |
+
ATOM 772 OD1 ASP A 100 69.431 -1.729 -10.240 1.00 0.00 O
|
| 774 |
+
ATOM 773 OD2 ASP A 100 68.822 -1.269 -12.296 1.00 0.00 O
|
| 775 |
+
ATOM 774 N VAL A 101 68.757 -3.342 -7.896 1.00 0.00 N
|
| 776 |
+
ATOM 775 CA VAL A 101 69.067 -2.905 -6.539 1.00 0.00 C
|
| 777 |
+
ATOM 776 C VAL A 101 70.504 -2.392 -6.477 1.00 0.00 C
|
| 778 |
+
ATOM 777 CB VAL A 101 68.863 -4.044 -5.515 1.00 0.00 C
|
| 779 |
+
ATOM 778 O VAL A 101 71.414 -3.009 -7.036 1.00 0.00 O
|
| 780 |
+
ATOM 779 CG1 VAL A 101 69.192 -3.565 -4.102 1.00 0.00 C
|
| 781 |
+
ATOM 780 CG2 VAL A 101 67.432 -4.573 -5.584 1.00 0.00 C
|
| 782 |
+
ATOM 781 N GLU A 102 70.683 -1.315 -5.833 1.00 0.00 N
|
| 783 |
+
ATOM 782 CA GLU A 102 71.998 -0.769 -5.509 1.00 0.00 C
|
| 784 |
+
ATOM 783 C GLU A 102 72.179 -0.625 -4.000 1.00 0.00 C
|
| 785 |
+
ATOM 784 CB GLU A 102 72.203 0.582 -6.196 1.00 0.00 C
|
| 786 |
+
ATOM 785 O GLU A 102 71.425 0.100 -3.347 1.00 0.00 O
|
| 787 |
+
ATOM 786 CG GLU A 102 73.604 1.152 -6.026 1.00 0.00 C
|
| 788 |
+
ATOM 787 CD GLU A 102 73.795 2.491 -6.720 1.00 0.00 C
|
| 789 |
+
ATOM 788 OE1 GLU A 102 72.825 3.010 -7.318 1.00 0.00 O
|
| 790 |
+
ATOM 789 OE2 GLU A 102 74.925 3.026 -6.667 1.00 0.00 O
|
| 791 |
+
ATOM 790 N LEU A 103 73.147 -1.312 -3.479 1.00 0.00 N
|
| 792 |
+
ATOM 791 CA LEU A 103 73.463 -1.202 -2.058 1.00 0.00 C
|
| 793 |
+
ATOM 792 C LEU A 103 74.360 0.002 -1.792 1.00 0.00 C
|
| 794 |
+
ATOM 793 CB LEU A 103 74.142 -2.480 -1.560 1.00 0.00 C
|
| 795 |
+
ATOM 794 O LEU A 103 75.543 -0.011 -2.141 1.00 0.00 O
|
| 796 |
+
ATOM 795 CG LEU A 103 74.562 -2.495 -0.089 1.00 0.00 C
|
| 797 |
+
ATOM 796 CD1 LEU A 103 73.351 -2.263 0.809 1.00 0.00 C
|
| 798 |
+
ATOM 797 CD2 LEU A 103 75.247 -3.811 0.259 1.00 0.00 C
|
| 799 |
+
ATOM 798 N LEU A 104 73.793 1.042 -1.157 1.00 0.00 N
|
| 800 |
+
ATOM 799 CA LEU A 104 74.498 2.310 -1.007 1.00 0.00 C
|
| 801 |
+
ATOM 800 C LEU A 104 75.441 2.269 0.191 1.00 0.00 C
|
| 802 |
+
ATOM 801 CB LEU A 104 73.502 3.462 -0.846 1.00 0.00 C
|
| 803 |
+
ATOM 802 O LEU A 104 76.613 2.636 0.076 1.00 0.00 O
|
| 804 |
+
ATOM 803 CG LEU A 104 72.475 3.630 -1.968 1.00 0.00 C
|
| 805 |
+
ATOM 804 CD1 LEU A 104 71.481 4.733 -1.615 1.00 0.00 C
|
| 806 |
+
ATOM 805 CD2 LEU A 104 73.172 3.934 -3.290 1.00 0.00 C
|
| 807 |
+
ATOM 806 N LYS A 105 74.984 1.838 1.234 1.00 0.00 N
|
| 808 |
+
ATOM 807 CA LYS A 105 75.781 1.774 2.455 1.00 0.00 C
|
| 809 |
+
ATOM 808 C LYS A 105 75.097 0.912 3.513 1.00 0.00 C
|
| 810 |
+
ATOM 809 CB LYS A 105 76.033 3.178 3.007 1.00 0.00 C
|
| 811 |
+
ATOM 810 O LYS A 105 73.966 0.461 3.318 1.00 0.00 O
|
| 812 |
+
ATOM 811 CG LYS A 105 74.771 3.913 3.430 1.00 0.00 C
|
| 813 |
+
ATOM 812 CD LYS A 105 75.087 5.300 3.977 1.00 0.00 C
|
| 814 |
+
ATOM 813 CE LYS A 105 73.826 6.026 4.424 1.00 0.00 C
|
| 815 |
+
ATOM 814 NZ LYS A 105 74.145 7.292 5.150 1.00 0.00 N
|
| 816 |
+
ATOM 815 N LEU A 106 75.826 0.627 4.559 1.00 0.00 N
|
| 817 |
+
ATOM 816 CA LEU A 106 75.348 -0.097 5.733 1.00 0.00 C
|
| 818 |
+
ATOM 817 C LEU A 106 75.369 0.796 6.968 1.00 0.00 C
|
| 819 |
+
ATOM 818 CB LEU A 106 76.202 -1.344 5.976 1.00 0.00 C
|
| 820 |
+
ATOM 819 O LEU A 106 76.272 1.619 7.131 1.00 0.00 O
|
| 821 |
+
ATOM 820 CG LEU A 106 76.333 -2.317 4.802 1.00 0.00 C
|
| 822 |
+
ATOM 821 CD1 LEU A 106 77.331 -3.419 5.137 1.00 0.00 C
|
| 823 |
+
ATOM 822 CD2 LEU A 106 74.975 -2.908 4.443 1.00 0.00 C
|
| 824 |
+
ATOM 823 N GLU A 107 74.285 0.503 7.738 1.00 0.00 N
|
| 825 |
+
ATOM 824 CA GLU A 107 74.184 1.246 8.991 1.00 0.00 C
|
| 826 |
+
ATOM 825 C GLU A 107 73.955 0.306 10.172 1.00 0.00 C
|
| 827 |
+
ATOM 826 CB GLU A 107 73.059 2.279 8.915 1.00 0.00 C
|
| 828 |
+
ATOM 827 O GLU A 107 73.301 -0.730 10.030 1.00 0.00 O
|
| 829 |
+
ATOM 828 CG GLU A 107 73.252 3.321 7.823 1.00 0.00 C
|
| 830 |
+
ATOM 829 CD GLU A 107 72.115 4.326 7.744 1.00 0.00 C
|
| 831 |
+
ATOM 830 OE1 GLU A 107 71.067 4.110 8.394 1.00 0.00 O
|
| 832 |
+
ATOM 831 OE2 GLU A 107 72.272 5.338 7.025 1.00 0.00 O
|
| 833 |
+
ATOM 832 OXT GLU A 107 74.618 1.080 10.828 1.00 0.00 O
|
| 834 |
+
TER 833 GLU A 107
|
| 835 |
+
END
|
1d7j/1d7j_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ew8/1ew8_ligand.mol2
ADDED
|
@@ -0,0 +1,35 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1ew8_ligand
|
| 7 |
+
10 9 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 P 74.0080 39.2080 42.7000 P.3 1 PAE 0.0714
|
| 14 |
+
2 O1P 74.5960 40.5810 43.0350 O.co2 1 PAE -0.5610
|
| 15 |
+
3 O2P 72.7710 39.0640 43.5800 O.co2 1 PAE -0.5610
|
| 16 |
+
4 O3P 73.6850 39.1140 41.2760 O.co2 1 PAE -0.5610
|
| 17 |
+
5 C1P 75.2080 37.9270 43.2380 C.3 1 PAE 0.0718
|
| 18 |
+
6 C1 74.8340 37.7000 44.7350 C.2 1 PAE 0.0512
|
| 19 |
+
7 O1 74.1090 38.6240 45.1830 O.co2 1 PAE -0.5675
|
| 20 |
+
8 O2 74.9690 36.5800 45.2080 O.co2 1 PAE -0.5675
|
| 21 |
+
9 H1 76.2423 38.2884 43.1397 H 1 PAE 0.0619
|
| 22 |
+
10 H2 75.0859 37.0018 42.6557 H 1 PAE 0.0619
|
| 23 |
+
@<TRIPOS>BOND
|
| 24 |
+
1 1 2 ar
|
| 25 |
+
2 1 3 ar
|
| 26 |
+
3 1 4 ar
|
| 27 |
+
4 1 5 1
|
| 28 |
+
5 5 6 1
|
| 29 |
+
6 6 7 ar
|
| 30 |
+
7 6 8 ar
|
| 31 |
+
8 5 9 1
|
| 32 |
+
9 5 10 1
|
| 33 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 34 |
+
1 PAE 1
|
| 35 |
+
|
1ew8/1ew8_ligand.sdf
ADDED
|
@@ -0,0 +1,31 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ew8_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
13 12 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
74.0080 39.2080 42.7000 P 0 0 0 0 0
|
| 6 |
+
74.5960 40.5810 43.0350 O 0 0 0 0 0
|
| 7 |
+
72.7710 39.0640 43.5800 O 0 0 0 0 0
|
| 8 |
+
73.6850 39.1140 41.2760 O 0 0 0 0 0
|
| 9 |
+
75.2080 37.9270 43.2380 C 0 0 0 0 0
|
| 10 |
+
74.8340 37.7000 44.7350 C 0 0 0 0 0
|
| 11 |
+
74.1090 38.6240 45.1830 O 0 0 0 0 0
|
| 12 |
+
74.9690 36.5800 45.2080 O 0 0 0 0 0
|
| 13 |
+
74.8001 40.6204 43.9722 H 0 0 0 0 0
|
| 14 |
+
73.0266 39.1314 44.5029 H 0 0 0 0 0
|
| 15 |
+
76.2443 38.2373 43.1045 H 0 0 0 0 0
|
| 16 |
+
75.1455 37.0148 42.6446 H 0 0 0 0 0
|
| 17 |
+
74.1908 39.3959 44.6181 H 0 0 0 0 0
|
| 18 |
+
1 2 1 0 0 0
|
| 19 |
+
1 3 1 0 0 0
|
| 20 |
+
1 4 2 0 0 0
|
| 21 |
+
1 5 1 0 0 0
|
| 22 |
+
5 6 1 0 0 0
|
| 23 |
+
6 7 1 0 0 0
|
| 24 |
+
6 8 2 0 0 0
|
| 25 |
+
2 9 1 0 0 0
|
| 26 |
+
3 10 1 0 0 0
|
| 27 |
+
5 11 1 0 0 0
|
| 28 |
+
5 12 1 0 0 0
|
| 29 |
+
7 13 1 0 0 0
|
| 30 |
+
M END
|
| 31 |
+
$$$$
|
1ew8/1ew8_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ew8/1ew8_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fhr/1fhr_ligand.mol2
ADDED
|
@@ -0,0 +1,267 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1fhr_ligand
|
| 7 |
+
125 126 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 2.7950 -17.6990 -8.4190 N.4 1 GLU 0.2380
|
| 14 |
+
2 CA 3.6110 -18.4780 -9.3860 C.3 1 GLU 0.0665
|
| 15 |
+
3 C 4.6060 -17.5810 -10.1150 C.2 1 GLU 0.2269
|
| 16 |
+
4 O 4.5050 -17.3780 -11.3250 O.2 1 GLU -0.3907
|
| 17 |
+
5 CB 2.6680 -19.1490 -10.3880 C.3 1 GLU 0.0194
|
| 18 |
+
6 CG 1.9850 -20.3920 -9.8430 C.3 1 GLU 0.0075
|
| 19 |
+
7 CD 0.7910 -20.0650 -8.9660 C.2 1 GLU 0.0351
|
| 20 |
+
8 OE1 0.3120 -18.9130 -9.0220 O.co2 1 GLU -0.5690
|
| 21 |
+
9 OE2 0.3340 -20.9600 -8.2260 O.co2 1 GLU -0.5690
|
| 22 |
+
10 H1 2.1477 -18.3151 -7.9527 H 1 GLU 0.2015
|
| 23 |
+
11 H2 2.2829 -16.9837 -8.9111 H 1 GLU 0.2015
|
| 24 |
+
12 H3 3.4008 -17.2698 -7.7372 H 1 GLU 0.2015
|
| 25 |
+
13 H4 4.1697 -19.2529 -8.8408 H 1 GLU 0.1099
|
| 26 |
+
14 H5 3.2504 -19.4338 -11.2766 H 1 GLU 0.0363
|
| 27 |
+
15 H6 1.8924 -18.4237 -10.6749 H 1 GLU 0.0363
|
| 28 |
+
16 H7 2.7136 -20.9619 -9.2478 H 1 GLU 0.0434
|
| 29 |
+
17 H8 1.6428 -21.0056 -10.6894 H 1 GLU 0.0434
|
| 30 |
+
18 N 5.5690 -17.0480 -9.3710 N.am 1 ASP -0.2595
|
| 31 |
+
19 CA 6.5840 -16.1730 -9.9460 C.3 1 ASP 0.1424
|
| 32 |
+
20 C 7.8740 -16.9430 -10.2140 C.2 1 ASP 0.2056
|
| 33 |
+
21 O 8.9710 -16.4450 -9.9600 O.2 1 ASP -0.3943
|
| 34 |
+
22 CB 6.8570 -14.9910 -9.0110 C.3 1 ASP 0.0406
|
| 35 |
+
23 CG 6.7790 -13.6580 -9.7280 C.2 1 ASP 0.0393
|
| 36 |
+
24 OD1 7.6140 -12.7770 -9.4350 O.co2 1 ASP -0.5688
|
| 37 |
+
25 OD2 5.8840 -13.4960 -10.5840 O.co2 1 ASP -0.5688
|
| 38 |
+
26 H9 5.5985 -17.2519 -8.3924 H 1 ASP 0.1886
|
| 39 |
+
27 H10 6.2061 -15.7828 -10.9025 H 1 ASP 0.0819
|
| 40 |
+
28 H11 7.8642 -15.1039 -8.5835 H 1 ASP 0.0478
|
| 41 |
+
29 H12 6.1120 -15.0011 -8.2018 H 1 ASP 0.0478
|
| 42 |
+
30 N 7.7340 -18.1590 -10.7290 N.am 1 ILE -0.2634
|
| 43 |
+
31 CA 8.8880 -19.0010 -11.0350 C.3 1 ILE 0.1335
|
| 44 |
+
32 C 9.0020 -19.2380 -12.5380 C.2 1 ILE 0.2044
|
| 45 |
+
33 O 9.4400 -20.3000 -12.9790 O.2 1 ILE -0.3944
|
| 46 |
+
34 CB 8.8190 -20.3680 -10.3090 C.3 1 ILE -0.0037
|
| 47 |
+
35 CG1 7.5860 -20.4530 -9.4020 C.3 1 ILE -0.0491
|
| 48 |
+
36 CG2 10.0870 -20.6030 -9.5000 C.3 1 ILE -0.0582
|
| 49 |
+
37 CD1 7.6240 -19.4910 -8.2320 C.3 1 ILE -0.0648
|
| 50 |
+
38 H13 6.8147 -18.5074 -10.9121 H 1 ILE 0.1883
|
| 51 |
+
39 H14 9.7918 -18.4746 -10.6944 H 1 ILE 0.0803
|
| 52 |
+
40 H15 8.7414 -21.1582 -11.0703 H 1 ILE 0.0345
|
| 53 |
+
41 H16 7.5149 -21.4773 -9.0073 H 1 ILE 0.0267
|
| 54 |
+
42 H17 6.6942 -20.2301 -10.0062 H 1 ILE 0.0267
|
| 55 |
+
43 H18 10.9622 -20.5391 -10.1633 H 1 ILE 0.0235
|
| 56 |
+
44 H19 10.0483 -21.6011 -9.0392 H 1 ILE 0.0235
|
| 57 |
+
45 H20 10.1668 -19.8386 -8.7130 H 1 ILE 0.0235
|
| 58 |
+
46 H21 6.7110 -19.6097 -7.6300 H 1 ILE 0.0230
|
| 59 |
+
47 H22 7.6839 -18.4589 -8.6077 H 1 ILE 0.0230
|
| 60 |
+
48 H23 8.5046 -19.7061 -7.6089 H 1 ILE 0.0230
|
| 61 |
+
49 N 8.6030 -18.2400 -13.3180 N.am 1 PTR -0.2607
|
| 62 |
+
50 CA 8.6540 -18.3360 -14.7730 C.3 1 PTR 0.1468
|
| 63 |
+
51 C 10.0500 -18.0160 -15.2960 C.2 1 PTR 0.2075
|
| 64 |
+
52 O 10.8570 -17.3950 -14.6040 O.2 1 PTR -0.3941
|
| 65 |
+
53 CB 7.6310 -17.3880 -15.3990 C.3 1 PTR 0.0400
|
| 66 |
+
54 CG 6.2210 -17.6120 -14.9010 C.ar 1 PTR -0.0004
|
| 67 |
+
55 CD1 5.6930 -18.8950 -14.8080 C.ar 1 PTR -0.0239
|
| 68 |
+
56 CD2 5.4190 -16.5440 -14.5210 C.ar 1 PTR -0.0239
|
| 69 |
+
57 CE1 4.4070 -19.1050 -14.3500 C.ar 1 PTR 0.0115
|
| 70 |
+
58 CE2 4.1310 -16.7460 -14.0630 C.ar 1 PTR 0.0115
|
| 71 |
+
59 CZ 3.6310 -18.0290 -13.9790 C.ar 1 PTR 0.1728
|
| 72 |
+
60 OH 2.3270 -18.2380 -13.5140 O.3 1 PTR -0.2040
|
| 73 |
+
61 P 1.1670 -18.2350 -14.5570 P.3 1 PTR 0.1348
|
| 74 |
+
62 O1P 1.6960 -19.0960 -15.7340 O.co2 1 PTR -0.6653
|
| 75 |
+
63 O2P 0.0070 -18.9890 -13.8580 O.co2 1 PTR -0.6653
|
| 76 |
+
64 O3P 0.7810 -16.8490 -14.9840 O.co2 1 PTR -0.6653
|
| 77 |
+
65 H24 8.2586 -17.4008 -12.8971 H 1 PTR 0.1886
|
| 78 |
+
66 H25 8.4015 -19.3667 -15.0625 H 1 PTR 0.0840
|
| 79 |
+
67 H26 7.6428 -17.5330 -16.4893 H 1 PTR 0.0584
|
| 80 |
+
68 H27 7.9238 -16.3542 -15.1634 H 1 PTR 0.0584
|
| 81 |
+
69 H28 6.3005 -19.7441 -15.0997 H 1 PTR 0.0703
|
| 82 |
+
70 H29 5.8099 -15.5349 -14.5847 H 1 PTR 0.0703
|
| 83 |
+
71 H30 4.0103 -20.1116 -14.2828 H 1 PTR 0.0736
|
| 84 |
+
72 H31 3.5172 -15.9014 -13.7715 H 1 PTR 0.0736
|
| 85 |
+
73 N 10.3270 -18.4440 -16.5240 N.am 1 TYR -0.2619
|
| 86 |
+
74 CA 11.6240 -18.2040 -17.1450 C.3 1 TYR 0.1390
|
| 87 |
+
75 C 11.5440 -18.3890 -18.6580 C.2 1 TYR 0.2057
|
| 88 |
+
76 O 10.9850 -19.3730 -19.1430 O.2 1 TYR -0.3942
|
| 89 |
+
77 CB 12.6760 -19.1480 -16.5580 C.3 1 TYR 0.0163
|
| 90 |
+
78 CG 12.4280 -20.6060 -16.8720 C.ar 1 TYR -0.0493
|
| 91 |
+
79 CD1 11.6480 -21.3940 -16.0350 C.ar 1 TYR -0.0685
|
| 92 |
+
80 CD2 12.9730 -21.1940 -18.0070 C.ar 1 TYR -0.0685
|
| 93 |
+
81 CE1 11.4190 -22.7270 -16.3200 C.ar 1 TYR -0.0398
|
| 94 |
+
82 CE2 12.7480 -22.5260 -18.2980 C.ar 1 TYR -0.0398
|
| 95 |
+
83 CZ 11.9710 -23.2870 -17.4510 C.ar 1 TYR 0.0805
|
| 96 |
+
84 OH 11.7440 -24.6140 -17.7390 O.3 1 TYR -0.3376
|
| 97 |
+
85 H32 9.6274 -18.9436 -17.0349 H 1 TYR 0.1885
|
| 98 |
+
86 H33 11.9250 -17.1671 -16.9346 H 1 TYR 0.0821
|
| 99 |
+
87 H34 12.6820 -19.0245 -15.4650 H 1 TYR 0.0453
|
| 100 |
+
88 H35 13.6591 -18.8678 -16.9641 H 1 TYR 0.0453
|
| 101 |
+
89 H36 11.2120 -20.9565 -15.1442 H 1 TYR 0.0530
|
| 102 |
+
90 H37 13.5845 -20.5982 -18.6749 H 1 TYR 0.0530
|
| 103 |
+
91 H38 10.8081 -23.3287 -15.6568 H 1 TYR 0.0525
|
| 104 |
+
92 H39 13.1801 -22.9700 -19.1875 H 1 TYR 0.0525
|
| 105 |
+
93 H40 11.1947 -24.9940 -17.0636 H 1 TYR 0.2458
|
| 106 |
+
94 N 12.1070 -17.4390 -19.3970 N.am 1 LEU -0.2636
|
| 107 |
+
95 CA 12.0990 -17.4990 -20.8550 C.3 1 LEU 0.1312
|
| 108 |
+
96 C 13.5180 -17.4410 -21.4110 C.2 1 LEU 0.2034
|
| 109 |
+
97 O 14.4120 -16.8580 -20.7980 O.2 1 LEU -0.3944
|
| 110 |
+
98 CB 11.2660 -16.3510 -21.4300 C.3 1 LEU -0.0101
|
| 111 |
+
99 CG 9.7920 -16.3540 -21.0220 C.3 1 LEU -0.0425
|
| 112 |
+
100 CD1 9.1360 -15.0310 -21.3840 C.3 1 LEU -0.0625
|
| 113 |
+
101 CD2 9.0590 -17.5120 -21.6820 C.3 1 LEU -0.0625
|
| 114 |
+
102 H41 12.5469 -16.6641 -18.9430 H 1 LEU 0.1883
|
| 115 |
+
103 H42 11.6427 -18.4519 -21.1613 H 1 LEU 0.0800
|
| 116 |
+
104 H43 11.3163 -16.4092 -22.5273 H 1 LEU 0.0315
|
| 117 |
+
105 H44 11.7115 -15.4037 -21.0922 H 1 LEU 0.0315
|
| 118 |
+
106 H45 9.7339 -16.4831 -19.9312 H 1 LEU 0.0298
|
| 119 |
+
107 H46 8.0781 -15.0520 -21.0834 H 1 LEU 0.0232
|
| 120 |
+
108 H47 9.2054 -14.8724 -22.4703 H 1 LEU 0.0232
|
| 121 |
+
109 H48 9.6498 -14.2115 -20.8602 H 1 LEU 0.0232
|
| 122 |
+
110 H49 9.5477 -18.4588 -21.4086 H 1 LEU 0.0232
|
| 123 |
+
111 H50 9.0857 -17.3878 -22.7746 H 1 LEU 0.0232
|
| 124 |
+
112 H51 8.0136 -17.5269 -21.3400 H 1 LEU 0.0232
|
| 125 |
+
113 N 13.7170 -18.0520 -22.5750 N.am 1 ASP -0.2679
|
| 126 |
+
114 CA 15.0280 -18.0710 -23.2140 C.3 1 ASP 0.1057
|
| 127 |
+
115 C 15.3700 -16.7020 -23.7930 C.2 1 ASP 0.0618
|
| 128 |
+
116 O 16.3630 -16.0980 -23.3340 O.co2 1 ASP -0.5665
|
| 129 |
+
117 CB 15.0640 -19.1270 -24.3190 C.3 1 ASP 0.0351
|
| 130 |
+
118 CG 14.8530 -20.5300 -23.7850 C.2 1 ASP 0.0387
|
| 131 |
+
119 OD1 15.6160 -20.9460 -22.8890 O.co2 1 ASP -0.5688
|
| 132 |
+
120 OD2 13.9230 -21.2130 -24.2630 O.co2 1 ASP -0.5688
|
| 133 |
+
121 OXT 14.6450 -16.2450 -24.7000 O.co2 1 ASP -0.5665
|
| 134 |
+
122 H52 12.9491 -18.5097 -23.0233 H 1 ASP 0.1876
|
| 135 |
+
123 H53 15.7820 -18.3288 -22.4557 H 1 ASP 0.0745
|
| 136 |
+
124 H54 16.0432 -19.0827 -24.8182 H 1 ASP 0.0471
|
| 137 |
+
125 H55 14.2706 -18.9033 -25.0473 H 1 ASP 0.0471
|
| 138 |
+
@<TRIPOS>BOND
|
| 139 |
+
1 1 2 1
|
| 140 |
+
2 1 10 1
|
| 141 |
+
3 1 11 1
|
| 142 |
+
4 1 12 1
|
| 143 |
+
5 2 3 1
|
| 144 |
+
6 2 5 1
|
| 145 |
+
7 2 13 1
|
| 146 |
+
8 3 4 2
|
| 147 |
+
9 3 18 am
|
| 148 |
+
10 5 6 1
|
| 149 |
+
11 5 14 1
|
| 150 |
+
12 5 15 1
|
| 151 |
+
13 6 7 1
|
| 152 |
+
14 6 16 1
|
| 153 |
+
15 6 17 1
|
| 154 |
+
16 7 8 ar
|
| 155 |
+
17 7 9 ar
|
| 156 |
+
18 18 19 1
|
| 157 |
+
19 18 26 1
|
| 158 |
+
20 19 20 1
|
| 159 |
+
21 19 22 1
|
| 160 |
+
22 19 27 1
|
| 161 |
+
23 20 21 2
|
| 162 |
+
24 20 30 am
|
| 163 |
+
25 22 23 1
|
| 164 |
+
26 22 28 1
|
| 165 |
+
27 22 29 1
|
| 166 |
+
28 23 24 ar
|
| 167 |
+
29 23 25 ar
|
| 168 |
+
30 30 31 1
|
| 169 |
+
31 30 38 1
|
| 170 |
+
32 31 32 1
|
| 171 |
+
33 31 34 1
|
| 172 |
+
34 31 39 1
|
| 173 |
+
35 32 33 2
|
| 174 |
+
36 32 49 am
|
| 175 |
+
37 34 35 1
|
| 176 |
+
38 34 36 1
|
| 177 |
+
39 34 40 1
|
| 178 |
+
40 35 37 1
|
| 179 |
+
41 35 41 1
|
| 180 |
+
42 35 42 1
|
| 181 |
+
43 36 43 1
|
| 182 |
+
44 36 44 1
|
| 183 |
+
45 36 45 1
|
| 184 |
+
46 37 46 1
|
| 185 |
+
47 37 47 1
|
| 186 |
+
48 37 48 1
|
| 187 |
+
49 49 50 1
|
| 188 |
+
50 49 65 1
|
| 189 |
+
51 50 51 1
|
| 190 |
+
52 50 53 1
|
| 191 |
+
53 50 66 1
|
| 192 |
+
54 51 52 2
|
| 193 |
+
55 51 73 am
|
| 194 |
+
56 53 54 1
|
| 195 |
+
57 53 67 1
|
| 196 |
+
58 53 68 1
|
| 197 |
+
59 54 55 ar
|
| 198 |
+
60 54 56 ar
|
| 199 |
+
61 55 57 ar
|
| 200 |
+
62 55 69 1
|
| 201 |
+
63 56 58 ar
|
| 202 |
+
64 56 70 1
|
| 203 |
+
65 57 59 ar
|
| 204 |
+
66 57 71 1
|
| 205 |
+
67 58 59 ar
|
| 206 |
+
68 58 72 1
|
| 207 |
+
69 59 60 1
|
| 208 |
+
70 60 61 1
|
| 209 |
+
71 61 62 ar
|
| 210 |
+
72 61 63 ar
|
| 211 |
+
73 61 64 ar
|
| 212 |
+
74 73 74 1
|
| 213 |
+
75 73 85 1
|
| 214 |
+
76 74 75 1
|
| 215 |
+
77 74 77 1
|
| 216 |
+
78 74 86 1
|
| 217 |
+
79 75 76 2
|
| 218 |
+
80 75 94 am
|
| 219 |
+
81 77 78 1
|
| 220 |
+
82 77 87 1
|
| 221 |
+
83 77 88 1
|
| 222 |
+
84 78 79 ar
|
| 223 |
+
85 78 80 ar
|
| 224 |
+
86 79 81 ar
|
| 225 |
+
87 79 89 1
|
| 226 |
+
88 80 82 ar
|
| 227 |
+
89 80 90 1
|
| 228 |
+
90 81 83 ar
|
| 229 |
+
91 81 91 1
|
| 230 |
+
92 82 83 ar
|
| 231 |
+
93 82 92 1
|
| 232 |
+
94 83 84 1
|
| 233 |
+
95 84 93 1
|
| 234 |
+
96 94 95 1
|
| 235 |
+
97 94 102 1
|
| 236 |
+
98 95 96 1
|
| 237 |
+
99 95 98 1
|
| 238 |
+
100 95 103 1
|
| 239 |
+
101 96 97 2
|
| 240 |
+
102 96 113 am
|
| 241 |
+
103 98 99 1
|
| 242 |
+
104 98 104 1
|
| 243 |
+
105 98 105 1
|
| 244 |
+
106 99 100 1
|
| 245 |
+
107 99 101 1
|
| 246 |
+
108 99 106 1
|
| 247 |
+
109 100 107 1
|
| 248 |
+
110 100 108 1
|
| 249 |
+
111 100 109 1
|
| 250 |
+
112 101 110 1
|
| 251 |
+
113 101 111 1
|
| 252 |
+
114 101 112 1
|
| 253 |
+
115 113 114 1
|
| 254 |
+
116 113 122 1
|
| 255 |
+
117 114 115 1
|
| 256 |
+
118 114 117 1
|
| 257 |
+
119 114 123 1
|
| 258 |
+
120 115 116 ar
|
| 259 |
+
121 115 121 ar
|
| 260 |
+
122 117 118 1
|
| 261 |
+
123 117 124 1
|
| 262 |
+
124 117 125 1
|
| 263 |
+
125 118 119 ar
|
| 264 |
+
126 118 120 ar
|
| 265 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 266 |
+
1 GLU 1
|
| 267 |
+
|
1fhr/1fhr_ligand.sdf
ADDED
|
@@ -0,0 +1,269 @@
|
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|
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|
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|
|
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|
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|
|
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|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
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|
|
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|
|
|
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|
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|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
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|
|
|
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|
|
|
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|
|
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|
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|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
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|
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|
| 1 |
+
1fhr_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
131132 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.7950 -17.6990 -8.4190 N 0 3 0 0 0
|
| 6 |
+
3.6110 -18.4780 -9.3860 C 0 0 0 0 0
|
| 7 |
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4.6060 -17.5810 -10.1150 C 0 0 0 0 0
|
| 8 |
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4.5050 -17.3780 -11.3250 O 0 0 0 0 0
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| 9 |
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2.6680 -19.1490 -10.3880 C 0 0 0 0 0
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| 10 |
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1.9850 -20.3920 -9.8430 C 0 0 0 0 0
|
| 11 |
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0.7910 -20.0650 -8.9660 C 0 0 0 0 0
|
| 12 |
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0.3120 -18.9130 -9.0220 O 0 0 0 0 0
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| 13 |
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|
| 14 |
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5.5690 -17.0480 -9.3710 N 0 0 0 0 0
|
| 15 |
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6.5840 -16.1730 -9.9460 C 0 0 0 0 0
|
| 16 |
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7.8740 -16.9430 -10.2140 C 0 0 0 0 0
|
| 17 |
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8.9710 -16.4450 -9.9600 O 0 0 0 0 0
|
| 18 |
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6.8570 -14.9910 -9.0110 C 0 0 0 0 0
|
| 19 |
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6.7790 -13.6580 -9.7280 C 0 0 0 0 0
|
| 20 |
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7.6140 -12.7770 -9.4350 O 0 0 0 0 0
|
| 21 |
+
5.8840 -13.4960 -10.5840 O 0 0 0 0 0
|
| 22 |
+
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|
| 23 |
+
8.8880 -19.0010 -11.0350 C 0 0 0 0 0
|
| 24 |
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9.0020 -19.2380 -12.5380 C 0 0 0 0 0
|
| 25 |
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9.4400 -20.3000 -12.9790 O 0 0 0 0 0
|
| 26 |
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8.8190 -20.3680 -10.3090 C 0 0 0 0 0
|
| 27 |
+
7.5860 -20.4530 -9.4020 C 0 0 0 0 0
|
| 28 |
+
10.0870 -20.6030 -9.5000 C 0 0 0 0 0
|
| 29 |
+
7.6240 -19.4910 -8.2320 C 0 0 0 0 0
|
| 30 |
+
8.6030 -18.2400 -13.3180 N 0 0 0 0 0
|
| 31 |
+
8.6540 -18.3360 -14.7730 C 0 0 0 0 0
|
| 32 |
+
10.0500 -18.0160 -15.2960 C 0 0 0 0 0
|
| 33 |
+
10.8570 -17.3950 -14.6040 O 0 0 0 0 0
|
| 34 |
+
7.6310 -17.3880 -15.3990 C 0 0 0 0 0
|
| 35 |
+
6.2210 -17.6120 -14.9010 C 0 0 0 0 0
|
| 36 |
+
5.6930 -18.8950 -14.8080 C 0 0 0 0 0
|
| 37 |
+
5.4190 -16.5440 -14.5210 C 0 0 0 0 0
|
| 38 |
+
4.4070 -19.1050 -14.3500 C 0 0 0 0 0
|
| 39 |
+
4.1310 -16.7460 -14.0630 C 0 0 0 0 0
|
| 40 |
+
3.6310 -18.0290 -13.9790 C 0 0 0 0 0
|
| 41 |
+
2.3270 -18.2380 -13.5140 O 0 0 0 0 0
|
| 42 |
+
1.1670 -18.2350 -14.5570 P 0 0 0 0 0
|
| 43 |
+
1.6960 -19.0960 -15.7340 O 0 0 0 0 0
|
| 44 |
+
0.0070 -18.9890 -13.8580 O 0 0 0 0 0
|
| 45 |
+
0.7810 -16.8490 -14.9840 O 0 0 0 0 0
|
| 46 |
+
10.3270 -18.4440 -16.5240 N 0 0 0 0 0
|
| 47 |
+
11.6240 -18.2040 -17.1450 C 0 0 0 0 0
|
| 48 |
+
11.5440 -18.3890 -18.6580 C 0 0 0 0 0
|
| 49 |
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10.9850 -19.3730 -19.1430 O 0 0 0 0 0
|
| 50 |
+
12.6760 -19.1480 -16.5580 C 0 0 0 0 0
|
| 51 |
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12.4280 -20.6060 -16.8720 C 0 0 0 0 0
|
| 52 |
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11.6480 -21.3940 -16.0350 C 0 0 0 0 0
|
| 53 |
+
12.9730 -21.1940 -18.0070 C 0 0 0 0 0
|
| 54 |
+
11.4190 -22.7270 -16.3200 C 0 0 0 0 0
|
| 55 |
+
12.7480 -22.5260 -18.2980 C 0 0 0 0 0
|
| 56 |
+
11.9710 -23.2870 -17.4510 C 0 0 0 0 0
|
| 57 |
+
11.7440 -24.6140 -17.7390 O 0 0 0 0 0
|
| 58 |
+
12.1070 -17.4390 -19.3970 N 0 0 0 0 0
|
| 59 |
+
12.0990 -17.4990 -20.8550 C 0 0 0 0 0
|
| 60 |
+
13.5180 -17.4410 -21.4110 C 0 0 0 0 0
|
| 61 |
+
14.4120 -16.8580 -20.7980 O 0 0 0 0 0
|
| 62 |
+
11.2660 -16.3510 -21.4300 C 0 0 0 0 0
|
| 63 |
+
9.7920 -16.3540 -21.0220 C 0 0 0 0 0
|
| 64 |
+
9.1360 -15.0310 -21.3840 C 0 0 0 0 0
|
| 65 |
+
9.0590 -17.5120 -21.6820 C 0 0 0 0 0
|
| 66 |
+
13.7170 -18.0520 -22.5750 N 0 0 0 0 0
|
| 67 |
+
15.0280 -18.0710 -23.2140 C 0 0 0 0 0
|
| 68 |
+
15.3700 -16.7020 -23.7930 C 0 0 0 0 0
|
| 69 |
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16.3630 -16.0980 -23.3340 O 0 0 0 0 0
|
| 70 |
+
15.0640 -19.1270 -24.3190 C 0 0 0 0 0
|
| 71 |
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14.8530 -20.5300 -23.7850 C 0 0 0 0 0
|
| 72 |
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15.6160 -20.9460 -22.8890 O 0 0 0 0 0
|
| 73 |
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13.9230 -21.2130 -24.2630 O 0 0 0 0 0
|
| 74 |
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14.6450 -16.2450 -24.7000 O 0 0 0 0 0
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| 75 |
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|
| 76 |
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2.2589 -16.9912 -8.9210 H 0 0 0 0 0
|
| 77 |
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2.1571 -18.3274 -7.9305 H 0 0 0 0 0
|
| 78 |
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4.1846 -19.2321 -8.8471 H 0 0 0 0 0
|
| 79 |
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3.2669 -19.4550 -11.2458 H 0 0 0 0 0
|
| 80 |
+
1.8876 -18.4291 -10.6347 H 0 0 0 0 0
|
| 81 |
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2.7096 -20.9333 -9.2347 H 0 0 0 0 0
|
| 82 |
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1.6283 -20.9774 -10.6904 H 0 0 0 0 0
|
| 83 |
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0.8133 -18.3895 -9.6514 H 0 0 0 0 0
|
| 84 |
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5.5991 -17.2560 -8.3729 H 0 0 0 0 0
|
| 85 |
+
6.2089 -15.7917 -10.8957 H 0 0 0 0 0
|
| 86 |
+
7.8657 -15.1016 -8.6129 H 0 0 0 0 0
|
| 87 |
+
6.0987 -14.9979 -8.2280 H 0 0 0 0 0
|
| 88 |
+
5.3570 -14.2957 -10.6496 H 0 0 0 0 0
|
| 89 |
+
6.7963 -18.5144 -10.9158 H 0 0 0 0 0
|
| 90 |
+
9.7687 -18.4663 -10.6791 H 0 0 0 0 0
|
| 91 |
+
8.7343 -21.1468 -11.0669 H 0 0 0 0 0
|
| 92 |
+
7.5509 -21.4628 -8.9930 H 0 0 0 0 0
|
| 93 |
+
6.7171 -20.1957 -10.0077 H 0 0 0 0 0
|
| 94 |
+
10.9486 -20.5977 -10.1676 H 0 0 0 0 0
|
| 95 |
+
10.1954 -19.8114 -8.7586 H 0 0 0 0 0
|
| 96 |
+
10.0217 -21.5676 -8.9966 H 0 0 0 0 0
|
| 97 |
+
8.4970 -19.7051 -7.6154 H 0 0 0 0 0
|
| 98 |
+
7.6834 -18.4687 -8.6056 H 0 0 0 0 0
|
| 99 |
+
6.7189 -19.6095 -7.6363 H 0 0 0 0 0
|
| 100 |
+
8.2517 -17.3840 -12.8887 H 0 0 0 0 0
|
| 101 |
+
8.4120 -19.3612 -15.0531 H 0 0 0 0 0
|
| 102 |
+
7.6320 -17.5672 -16.4742 H 0 0 0 0 0
|
| 103 |
+
7.9171 -16.3714 -15.1292 H 0 0 0 0 0
|
| 104 |
+
6.3039 -19.7488 -15.1013 H 0 0 0 0 0
|
| 105 |
+
5.8120 -15.5293 -14.5851 H 0 0 0 0 0
|
| 106 |
+
4.0081 -20.1171 -14.2825 H 0 0 0 0 0
|
| 107 |
+
3.5138 -15.8967 -13.7699 H 0 0 0 0 0
|
| 108 |
+
1.9284 -19.9696 -15.4108 H 0 0 0 0 0
|
| 109 |
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0.3034 -19.8665 -13.6054 H 0 0 0 0 0
|
| 110 |
+
9.6134 -18.9535 -17.0452 H 0 0 0 0 0
|
| 111 |
+
11.9146 -17.1741 -16.9376 H 0 0 0 0 0
|
| 112 |
+
12.6435 -19.0382 -15.4740 H 0 0 0 0 0
|
| 113 |
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13.6365 -18.8790 -16.9975 H 0 0 0 0 0
|
| 114 |
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11.2096 -20.9541 -15.1392 H 0 0 0 0 0
|
| 115 |
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13.5879 -20.5949 -18.6786 H 0 0 0 0 0
|
| 116 |
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10.8047 -23.3320 -15.6531 H 0 0 0 0 0
|
| 117 |
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13.1825 -22.9725 -19.1924 H 0 0 0 0 0
|
| 118 |
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12.1954 -24.8451 -18.5541 H 0 0 0 0 0
|
| 119 |
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12.5557 -16.6486 -18.9339 H 0 0 0 0 0
|
| 120 |
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11.6510 -18.4475 -21.1511 H 0 0 0 0 0
|
| 121 |
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11.2924 -16.4558 -22.5146 H 0 0 0 0 0
|
| 122 |
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11.6969 -15.4265 -21.0457 H 0 0 0 0 0
|
| 123 |
+
9.7339 -16.4816 -19.9411 H 0 0 0 0 0
|
| 124 |
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9.6460 -14.2198 -20.8644 H 0 0 0 0 0
|
| 125 |
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9.2055 -14.8750 -22.4605 H 0 0 0 0 0
|
| 126 |
+
8.0878 -15.0530 -21.0857 H 0 0 0 0 0
|
| 127 |
+
9.1270 -17.4132 -22.7654 H 0 0 0 0 0
|
| 128 |
+
9.5147 -18.4525 -21.3724 H 0 0 0 0 0
|
| 129 |
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8.0119 -17.4972 -21.3795 H 0 0 0 0 0
|
| 130 |
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12.9338 -18.5188 -23.0322 H 0 0 0 0 0
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| 131 |
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15.7705 -18.3218 -22.4564 H 0 0 0 0 0
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| 132 |
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16.7712 -16.6309 -22.6478 H 0 0 0 0 0
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| 133 |
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|
| 134 |
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14.2588 -18.9086 -25.0204 H 0 0 0 0 0
|
| 135 |
+
13.4653 -20.7026 -24.9350 H 0 0 0 0 0
|
| 136 |
+
1 2 1 0 0 0
|
| 137 |
+
2 3 1 0 0 0
|
| 138 |
+
2 5 1 0 0 0
|
| 139 |
+
3 4 2 0 0 0
|
| 140 |
+
3 10 1 0 0 0
|
| 141 |
+
5 6 1 0 0 0
|
| 142 |
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6 7 1 0 0 0
|
| 143 |
+
7 8 1 0 0 0
|
| 144 |
+
7 9 2 0 0 0
|
| 145 |
+
10 11 1 0 0 0
|
| 146 |
+
11 12 1 0 0 0
|
| 147 |
+
11 14 1 0 0 0
|
| 148 |
+
12 13 2 0 0 0
|
| 149 |
+
12 18 1 0 0 0
|
| 150 |
+
14 15 1 0 0 0
|
| 151 |
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15 16 2 0 0 0
|
| 152 |
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15 17 1 0 0 0
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| 153 |
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18 19 1 0 0 0
|
| 154 |
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19 20 1 0 0 0
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| 155 |
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19 22 1 0 0 0
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| 156 |
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20 21 2 0 0 0
|
| 157 |
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20 26 1 0 0 0
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| 158 |
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22 23 1 0 0 0
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| 159 |
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22 24 1 0 0 0
|
| 160 |
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23 25 1 0 0 0
|
| 161 |
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26 27 1 0 0 0
|
| 162 |
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27 28 1 0 0 0
|
| 163 |
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27 30 1 0 0 0
|
| 164 |
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28 29 2 0 0 0
|
| 165 |
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28 42 1 0 0 0
|
| 166 |
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30 31 1 0 0 0
|
| 167 |
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31 32 4 0 0 0
|
| 168 |
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31 33 4 0 0 0
|
| 169 |
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32 34 4 0 0 0
|
| 170 |
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33 35 4 0 0 0
|
| 171 |
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34 36 4 0 0 0
|
| 172 |
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35 36 4 0 0 0
|
| 173 |
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36 37 1 0 0 0
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| 174 |
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37 38 1 0 0 0
|
| 175 |
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38 39 1 0 0 0
|
| 176 |
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38 40 1 0 0 0
|
| 177 |
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38 41 2 0 0 0
|
| 178 |
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42 43 1 0 0 0
|
| 179 |
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43 44 1 0 0 0
|
| 180 |
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43 46 1 0 0 0
|
| 181 |
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44 45 2 0 0 0
|
| 182 |
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44 54 1 0 0 0
|
| 183 |
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46 47 1 0 0 0
|
| 184 |
+
47 48 4 0 0 0
|
| 185 |
+
47 49 4 0 0 0
|
| 186 |
+
48 50 4 0 0 0
|
| 187 |
+
49 51 4 0 0 0
|
| 188 |
+
50 52 4 0 0 0
|
| 189 |
+
51 52 4 0 0 0
|
| 190 |
+
52 53 1 0 0 0
|
| 191 |
+
54 55 1 0 0 0
|
| 192 |
+
55 56 1 0 0 0
|
| 193 |
+
55 58 1 0 0 0
|
| 194 |
+
56 57 2 0 0 0
|
| 195 |
+
56 62 1 0 0 0
|
| 196 |
+
58 59 1 0 0 0
|
| 197 |
+
59 60 1 0 0 0
|
| 198 |
+
59 61 1 0 0 0
|
| 199 |
+
62 63 1 0 0 0
|
| 200 |
+
63 64 1 0 0 0
|
| 201 |
+
63 66 1 0 0 0
|
| 202 |
+
64 65 1 0 0 0
|
| 203 |
+
64 70 2 0 0 0
|
| 204 |
+
66 67 1 0 0 0
|
| 205 |
+
67 68 2 0 0 0
|
| 206 |
+
67 69 1 0 0 0
|
| 207 |
+
1 71 1 0 0 0
|
| 208 |
+
1 72 1 0 0 0
|
| 209 |
+
1 73 1 0 0 0
|
| 210 |
+
2 74 1 0 0 0
|
| 211 |
+
5 75 1 0 0 0
|
| 212 |
+
5 76 1 0 0 0
|
| 213 |
+
6 77 1 0 0 0
|
| 214 |
+
6 78 1 0 0 0
|
| 215 |
+
8 79 1 0 0 0
|
| 216 |
+
10 80 1 0 0 0
|
| 217 |
+
11 81 1 0 0 0
|
| 218 |
+
14 82 1 0 0 0
|
| 219 |
+
14 83 1 0 0 0
|
| 220 |
+
17 84 1 0 0 0
|
| 221 |
+
18 85 1 0 0 0
|
| 222 |
+
19 86 1 0 0 0
|
| 223 |
+
22 87 1 0 0 0
|
| 224 |
+
23 88 1 0 0 0
|
| 225 |
+
23 89 1 0 0 0
|
| 226 |
+
24 90 1 0 0 0
|
| 227 |
+
24 91 1 0 0 0
|
| 228 |
+
24 92 1 0 0 0
|
| 229 |
+
25 93 1 0 0 0
|
| 230 |
+
25 94 1 0 0 0
|
| 231 |
+
25 95 1 0 0 0
|
| 232 |
+
26 96 1 0 0 0
|
| 233 |
+
27 97 1 0 0 0
|
| 234 |
+
30 98 1 0 0 0
|
| 235 |
+
30 99 1 0 0 0
|
| 236 |
+
32100 1 0 0 0
|
| 237 |
+
33101 1 0 0 0
|
| 238 |
+
34102 1 0 0 0
|
| 239 |
+
35103 1 0 0 0
|
| 240 |
+
39104 1 0 0 0
|
| 241 |
+
40105 1 0 0 0
|
| 242 |
+
42106 1 0 0 0
|
| 243 |
+
43107 1 0 0 0
|
| 244 |
+
46108 1 0 0 0
|
| 245 |
+
46109 1 0 0 0
|
| 246 |
+
48110 1 0 0 0
|
| 247 |
+
49111 1 0 0 0
|
| 248 |
+
50112 1 0 0 0
|
| 249 |
+
51113 1 0 0 0
|
| 250 |
+
53114 1 0 0 0
|
| 251 |
+
54115 1 0 0 0
|
| 252 |
+
55116 1 0 0 0
|
| 253 |
+
58117 1 0 0 0
|
| 254 |
+
58118 1 0 0 0
|
| 255 |
+
59119 1 0 0 0
|
| 256 |
+
60120 1 0 0 0
|
| 257 |
+
60121 1 0 0 0
|
| 258 |
+
60122 1 0 0 0
|
| 259 |
+
61123 1 0 0 0
|
| 260 |
+
61124 1 0 0 0
|
| 261 |
+
61125 1 0 0 0
|
| 262 |
+
62126 1 0 0 0
|
| 263 |
+
63127 1 0 0 0
|
| 264 |
+
65128 1 0 0 0
|
| 265 |
+
66129 1 0 0 0
|
| 266 |
+
66130 1 0 0 0
|
| 267 |
+
69131 1 0 0 0
|
| 268 |
+
M END
|
| 269 |
+
$$$$
|
1fhr/1fhr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fhr/1fhr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hp0/1hp0_ligand.mol2
ADDED
|
@@ -0,0 +1,84 @@
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|
|
|
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1hp0_ligand
|
| 7 |
+
33 35 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O5' 15.6700 23.5980 10.0340 O.3 1 AD3 -0.3924
|
| 14 |
+
2 C5' 16.2980 24.8650 9.8470 C.3 1 AD3 0.0730
|
| 15 |
+
3 C4' 15.4040 26.0780 10.2040 C.3 1 AD3 0.1135
|
| 16 |
+
4 O4' 15.2460 25.8080 11.6320 O.3 1 AD3 -0.3371
|
| 17 |
+
5 C3' 16.5030 27.1360 10.0180 C.3 1 AD3 0.1145
|
| 18 |
+
6 O3' 15.9340 28.1520 9.1910 O.3 1 AD3 -0.3864
|
| 19 |
+
7 C2' 16.9130 27.5680 11.4550 C.3 1 AD3 0.1382
|
| 20 |
+
8 O2' 16.8170 28.9510 11.8080 O.3 1 AD3 -0.3836
|
| 21 |
+
9 C1' 16.0220 26.7420 12.3880 C.3 1 AD3 0.1991
|
| 22 |
+
10 N9 16.6310 26.2200 13.6550 N.pl3 1 AD3 -0.2047
|
| 23 |
+
11 C8 17.2020 26.9880 14.7000 C.2 1 AD3 0.1086
|
| 24 |
+
12 N7 17.6920 26.2980 15.7120 N.2 1 AD3 -0.3017
|
| 25 |
+
13 C5 17.4420 24.9680 15.3340 C.ar 1 AD3 0.0814
|
| 26 |
+
14 C6 17.7230 23.6890 15.9660 C.ar 1 AD3 0.1113
|
| 27 |
+
15 N6 18.3310 23.5710 17.1430 N.pl3 1 AD3 -0.3232
|
| 28 |
+
16 N1 17.3320 22.5450 15.2950 N.ar 1 AD3 -0.3060
|
| 29 |
+
17 C2 16.7060 22.6260 14.0880 C.ar 1 AD3 -0.0221
|
| 30 |
+
18 C3 16.3840 23.7440 13.3880 C.ar 1 AD3 -0.0289
|
| 31 |
+
19 C4 16.7870 24.9050 14.0730 C.ar 1 AD3 0.0955
|
| 32 |
+
20 H1 14.8965 23.5451 9.4850 H 1 AD3 0.2095
|
| 33 |
+
21 H2 16.5906 24.9519 8.7902 H 1 AD3 0.0584
|
| 34 |
+
22 H3 17.1966 24.9010 10.4805 H 1 AD3 0.0584
|
| 35 |
+
23 H4 14.4733 26.2349 9.6390 H 1 AD3 0.0647
|
| 36 |
+
24 H5 17.3800 26.7109 9.5080 H 1 AD3 0.0648
|
| 37 |
+
25 H6 16.5597 28.8588 9.0839 H 1 AD3 0.2100
|
| 38 |
+
26 H7 17.9637 27.2770 11.6008 H 1 AD3 0.0676
|
| 39 |
+
27 H8 17.3695 29.4634 11.2295 H 1 AD3 0.2101
|
| 40 |
+
28 H9 15.2833 27.4689 12.7566 H 1 AD3 0.0992
|
| 41 |
+
29 H10 17.2342 28.0761 14.6697 H 1 AD3 0.1336
|
| 42 |
+
30 H11 18.5037 22.6373 17.5421 H 1 AD3 0.1774
|
| 43 |
+
31 H12 18.6291 24.4133 17.6554 H 1 AD3 0.1774
|
| 44 |
+
32 H13 16.4313 21.6825 13.6303 H 1 AD3 0.0677
|
| 45 |
+
33 H14 15.8821 23.7423 12.4272 H 1 AD3 0.0521
|
| 46 |
+
@<TRIPOS>BOND
|
| 47 |
+
1 1 2 1
|
| 48 |
+
2 2 3 1
|
| 49 |
+
3 3 5 1
|
| 50 |
+
4 3 4 1
|
| 51 |
+
5 4 9 1
|
| 52 |
+
6 9 10 1
|
| 53 |
+
7 9 7 1
|
| 54 |
+
8 7 8 1
|
| 55 |
+
9 7 5 1
|
| 56 |
+
10 5 6 1
|
| 57 |
+
11 10 19 1
|
| 58 |
+
12 10 11 1
|
| 59 |
+
13 11 12 2
|
| 60 |
+
14 12 13 1
|
| 61 |
+
15 13 19 ar
|
| 62 |
+
16 13 14 ar
|
| 63 |
+
17 14 16 ar
|
| 64 |
+
18 14 15 1
|
| 65 |
+
19 16 17 ar
|
| 66 |
+
20 17 18 ar
|
| 67 |
+
21 18 19 ar
|
| 68 |
+
22 1 20 1
|
| 69 |
+
23 2 21 1
|
| 70 |
+
24 2 22 1
|
| 71 |
+
25 3 23 1
|
| 72 |
+
26 5 24 1
|
| 73 |
+
27 6 25 1
|
| 74 |
+
28 7 26 1
|
| 75 |
+
29 8 27 1
|
| 76 |
+
30 9 28 1
|
| 77 |
+
31 11 29 1
|
| 78 |
+
32 15 30 1
|
| 79 |
+
33 15 31 1
|
| 80 |
+
34 17 32 1
|
| 81 |
+
35 18 33 1
|
| 82 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 83 |
+
1 AD3 1
|
| 84 |
+
|
1hp0/1hp0_ligand.sdf
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1hp0_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.6700 23.5980 10.0340 O 0 0 0 0 0
|
| 6 |
+
16.2980 24.8650 9.8470 C 0 0 0 0 0
|
| 7 |
+
15.4040 26.0780 10.2040 C 0 0 0 0 0
|
| 8 |
+
15.2460 25.8080 11.6320 O 0 0 0 0 0
|
| 9 |
+
16.5030 27.1360 10.0180 C 0 0 0 0 0
|
| 10 |
+
15.9340 28.1520 9.1910 O 0 0 0 0 0
|
| 11 |
+
16.9130 27.5680 11.4550 C 0 0 0 0 0
|
| 12 |
+
16.8170 28.9510 11.8080 O 0 0 0 0 0
|
| 13 |
+
16.0220 26.7420 12.3880 C 0 0 0 0 0
|
| 14 |
+
16.6310 26.2200 13.6550 N 0 0 0 0 0
|
| 15 |
+
17.2020 26.9880 14.7000 C 0 0 0 0 0
|
| 16 |
+
17.6920 26.2980 15.7120 N 0 0 0 0 0
|
| 17 |
+
17.4420 24.9680 15.3340 C 0 0 0 0 0
|
| 18 |
+
17.7230 23.6890 15.9660 C 0 0 0 0 0
|
| 19 |
+
18.3310 23.5710 17.1430 N 0 0 0 0 0
|
| 20 |
+
17.3320 22.5450 15.2950 N 0 0 0 0 0
|
| 21 |
+
16.7060 22.6260 14.0880 C 0 0 0 0 0
|
| 22 |
+
16.3840 23.7440 13.3880 C 0 0 0 0 0
|
| 23 |
+
16.7870 24.9050 14.0730 C 0 0 0 0 0
|
| 24 |
+
16.2831 22.8996 9.7932 H 0 0 0 0 0
|
| 25 |
+
16.5437 24.9481 8.7883 H 0 0 0 0 0
|
| 26 |
+
17.1615 24.8963 10.5115 H 0 0 0 0 0
|
| 27 |
+
14.4604 26.3007 9.7058 H 0 0 0 0 0
|
| 28 |
+
17.4160 26.8131 9.5177 H 0 0 0 0 0
|
| 29 |
+
15.7188 27.7807 8.3323 H 0 0 0 0 0
|
| 30 |
+
17.9857 27.3918 11.5349 H 0 0 0 0 0
|
| 31 |
+
17.3753 29.4688 11.2234 H 0 0 0 0 0
|
| 32 |
+
15.3337 27.4559 12.8404 H 0 0 0 0 0
|
| 33 |
+
17.2342 28.0771 14.6697 H 0 0 0 0 0
|
| 34 |
+
18.6262 24.4051 17.6504 H 0 0 0 0 0
|
| 35 |
+
18.5021 22.6464 17.5382 H 0 0 0 0 0
|
| 36 |
+
16.4298 21.6773 13.6278 H 0 0 0 0 0
|
| 37 |
+
15.8794 23.7423 12.4219 H 0 0 0 0 0
|
| 38 |
+
1 2 1 0 0 0
|
| 39 |
+
2 3 1 0 0 0
|
| 40 |
+
3 5 1 0 0 0
|
| 41 |
+
3 4 1 0 0 0
|
| 42 |
+
4 9 1 0 0 0
|
| 43 |
+
9 10 1 0 0 0
|
| 44 |
+
9 7 1 0 0 0
|
| 45 |
+
7 8 1 0 0 0
|
| 46 |
+
7 5 1 0 0 0
|
| 47 |
+
5 6 1 0 0 0
|
| 48 |
+
10 19 4 0 0 0
|
| 49 |
+
10 11 4 0 0 0
|
| 50 |
+
11 12 4 0 0 0
|
| 51 |
+
12 13 4 0 0 0
|
| 52 |
+
13 19 4 0 0 0
|
| 53 |
+
13 14 4 0 0 0
|
| 54 |
+
14 16 4 0 0 0
|
| 55 |
+
14 15 1 0 0 0
|
| 56 |
+
16 17 4 0 0 0
|
| 57 |
+
17 18 4 0 0 0
|
| 58 |
+
18 19 4 0 0 0
|
| 59 |
+
1 20 1 0 0 0
|
| 60 |
+
2 21 1 0 0 0
|
| 61 |
+
2 22 1 0 0 0
|
| 62 |
+
3 23 1 0 0 0
|
| 63 |
+
5 24 1 0 0 0
|
| 64 |
+
6 25 1 0 0 0
|
| 65 |
+
7 26 1 0 0 0
|
| 66 |
+
8 27 1 0 0 0
|
| 67 |
+
9 28 1 0 0 0
|
| 68 |
+
11 29 1 0 0 0
|
| 69 |
+
15 30 1 0 0 0
|
| 70 |
+
15 31 1 0 0 0
|
| 71 |
+
17 32 1 0 0 0
|
| 72 |
+
18 33 1 0 0 0
|
| 73 |
+
M END
|
| 74 |
+
$$$$
|
1hp0/1hp0_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hp0/1hp0_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1i37/1i37_ligand.mol2
ADDED
|
@@ -0,0 +1,117 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1i37_ligand
|
| 7 |
+
49 52 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 27.6850 5.1990 4.5650 C.3 1 DHT -0.0611
|
| 14 |
+
2 C2 26.8140 6.4850 4.6360 C.3 1 DHT 0.0243
|
| 15 |
+
3 C3 25.4840 6.2800 3.9440 C.2 1 DHT 0.1764
|
| 16 |
+
4 O3 24.9040 7.2490 3.4480 O.2 1 DHT -0.3440
|
| 17 |
+
5 C4 24.8870 4.9640 3.8570 C.2 1 DHT 0.0476
|
| 18 |
+
6 C5 25.4640 3.9030 4.3570 C.2 1 DHT -0.0413
|
| 19 |
+
7 C6 24.7270 2.5600 4.2410 C.3 1 DHT -0.0169
|
| 20 |
+
8 C7 25.6130 1.4540 3.6090 C.3 1 DHT -0.0393
|
| 21 |
+
9 C8 26.9550 1.3030 4.3590 C.3 1 DHT -0.0416
|
| 22 |
+
10 C9 27.7080 2.6560 4.2790 C.3 1 DHT -0.0619
|
| 23 |
+
11 C10 26.9430 3.8760 4.9490 C.3 1 DHT -0.0378
|
| 24 |
+
12 C11 29.1610 2.5250 4.8300 C.3 1 DHT -0.0583
|
| 25 |
+
13 C12 29.9510 1.3440 4.1920 C.3 1 DHT -0.0456
|
| 26 |
+
14 C13 29.1940 -0.0100 4.3390 C.3 1 DHT -0.0031
|
| 27 |
+
15 C14 27.7840 0.2120 3.6800 C.3 1 DHT -0.0309
|
| 28 |
+
16 C15 27.1780 -1.2320 3.6470 C.3 1 DHT -0.0470
|
| 29 |
+
17 C16 28.4350 -2.1180 3.3100 C.3 1 DHT -0.0261
|
| 30 |
+
18 C17 29.6790 -1.1890 3.4260 C.3 1 DHT 0.0609
|
| 31 |
+
19 O17 30.9100 -1.9180 3.9810 O.3 1 DHT -0.3912
|
| 32 |
+
20 C18 29.1070 -0.4500 5.8470 C.3 1 DHT -0.0569
|
| 33 |
+
21 C19 26.7810 3.7700 6.5240 C.3 1 DHT -0.0890
|
| 34 |
+
22 H1 28.5356 5.3246 5.2510 H 1 DHT 0.0172
|
| 35 |
+
23 H2 28.0568 5.0951 3.5350 H 1 DHT 0.0172
|
| 36 |
+
24 H3 27.3509 7.3103 4.1455 H 1 DHT 0.0483
|
| 37 |
+
25 H4 26.6347 6.7399 5.6909 H 1 DHT 0.0483
|
| 38 |
+
26 H5 23.9251 4.8543 3.3584 H 1 DHT 0.1318
|
| 39 |
+
27 H6 23.8344 2.6995 3.6135 H 1 DHT 0.0450
|
| 40 |
+
28 H7 24.4213 2.2363 5.2469 H 1 DHT 0.0450
|
| 41 |
+
29 H8 25.8176 1.7161 2.5605 H 1 DHT 0.0293
|
| 42 |
+
30 H9 25.0721 0.4970 3.6489 H 1 DHT 0.0293
|
| 43 |
+
31 H10 26.7737 1.0346 5.4102 H 1 DHT 0.0298
|
| 44 |
+
32 H11 27.7933 2.8976 3.2093 H 1 DHT 0.0187
|
| 45 |
+
33 H12 29.1103 2.3657 5.9172 H 1 DHT 0.0259
|
| 46 |
+
34 H13 29.7005 3.4606 4.6212 H 1 DHT 0.0259
|
| 47 |
+
35 H14 30.9285 1.2604 4.6895 H 1 DHT 0.0271
|
| 48 |
+
36 H15 30.1006 1.5531 3.1225 H 1 DHT 0.0271
|
| 49 |
+
37 H16 27.9280 0.5436 2.6411 H 1 DHT 0.0309
|
| 50 |
+
38 H17 26.4069 -1.3224 2.8677 H 1 DHT 0.0269
|
| 51 |
+
39 H18 26.7480 -1.5056 4.6218 H 1 DHT 0.0269
|
| 52 |
+
40 H19 28.3543 -2.5182 2.2886 H 1 DHT 0.0290
|
| 53 |
+
41 H20 28.5152 -2.9503 4.0247 H 1 DHT 0.0290
|
| 54 |
+
42 H21 29.9403 -0.7979 2.4317 H 1 DHT 0.0599
|
| 55 |
+
43 H22 30.7139 -2.2534 4.8478 H 1 DHT 0.2098
|
| 56 |
+
44 H23 28.7647 0.3987 6.4574 H 1 DHT 0.0236
|
| 57 |
+
45 H24 30.1000 -0.7732 6.1926 H 1 DHT 0.0236
|
| 58 |
+
46 H25 28.3954 -1.2830 5.9455 H 1 DHT 0.0236
|
| 59 |
+
47 H26 26.2426 4.6535 6.8975 H 1 DHT 0.0112
|
| 60 |
+
48 H27 27.7751 3.7213 6.9924 H 1 DHT 0.0112
|
| 61 |
+
49 H28 26.2130 2.8618 6.7739 H 1 DHT 0.0112
|
| 62 |
+
@<TRIPOS>BOND
|
| 63 |
+
1 1 2 1
|
| 64 |
+
2 1 11 1
|
| 65 |
+
3 2 3 1
|
| 66 |
+
4 3 4 2
|
| 67 |
+
5 3 5 1
|
| 68 |
+
6 5 6 2
|
| 69 |
+
7 6 7 1
|
| 70 |
+
8 6 11 1
|
| 71 |
+
9 7 8 1
|
| 72 |
+
10 8 9 1
|
| 73 |
+
11 9 10 1
|
| 74 |
+
12 9 15 1
|
| 75 |
+
13 10 11 1
|
| 76 |
+
14 10 12 1
|
| 77 |
+
15 11 21 1
|
| 78 |
+
16 12 13 1
|
| 79 |
+
17 13 14 1
|
| 80 |
+
18 14 15 1
|
| 81 |
+
19 14 18 1
|
| 82 |
+
20 14 20 1
|
| 83 |
+
21 15 16 1
|
| 84 |
+
22 16 17 1
|
| 85 |
+
23 17 18 1
|
| 86 |
+
24 18 19 1
|
| 87 |
+
25 1 22 1
|
| 88 |
+
26 1 23 1
|
| 89 |
+
27 2 24 1
|
| 90 |
+
28 2 25 1
|
| 91 |
+
29 5 26 1
|
| 92 |
+
30 7 27 1
|
| 93 |
+
31 7 28 1
|
| 94 |
+
32 8 29 1
|
| 95 |
+
33 8 30 1
|
| 96 |
+
34 9 31 1
|
| 97 |
+
35 10 32 1
|
| 98 |
+
36 12 33 1
|
| 99 |
+
37 12 34 1
|
| 100 |
+
38 13 35 1
|
| 101 |
+
39 13 36 1
|
| 102 |
+
40 15 37 1
|
| 103 |
+
41 16 38 1
|
| 104 |
+
42 16 39 1
|
| 105 |
+
43 17 40 1
|
| 106 |
+
44 17 41 1
|
| 107 |
+
45 18 42 1
|
| 108 |
+
46 19 43 1
|
| 109 |
+
47 20 44 1
|
| 110 |
+
48 20 45 1
|
| 111 |
+
49 20 46 1
|
| 112 |
+
50 21 47 1
|
| 113 |
+
51 21 48 1
|
| 114 |
+
52 21 49 1
|
| 115 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 116 |
+
1 DHT 1
|
| 117 |
+
|
1i37/1i37_ligand.sdf
ADDED
|
@@ -0,0 +1,107 @@
|
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|
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|
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|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
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|
|
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|
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|
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|
|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
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|
|
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|
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|
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|
|
|
|
|
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|
|
|
|
|
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|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
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|
|
|
|
|
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|
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|
|
|
|
|
|
| 1 |
+
1i37_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
49 52 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
27.6850 5.1990 4.5650 C 0 0 0 0 0
|
| 6 |
+
26.8140 6.4850 4.6360 C 0 0 0 0 0
|
| 7 |
+
25.4840 6.2800 3.9440 C 0 0 0 0 0
|
| 8 |
+
24.9040 7.2490 3.4480 O 0 0 0 0 0
|
| 9 |
+
24.8870 4.9640 3.8570 C 0 0 0 0 0
|
| 10 |
+
25.4640 3.9030 4.3570 C 0 0 0 0 0
|
| 11 |
+
24.7270 2.5600 4.2410 C 0 0 0 0 0
|
| 12 |
+
25.6130 1.4540 3.6090 C 0 0 0 0 0
|
| 13 |
+
26.9550 1.3030 4.3590 C 0 0 0 0 0
|
| 14 |
+
27.7080 2.6560 4.2790 C 0 0 0 0 0
|
| 15 |
+
26.9430 3.8760 4.9490 C 0 0 0 0 0
|
| 16 |
+
29.1610 2.5250 4.8300 C 0 0 0 0 0
|
| 17 |
+
29.9510 1.3440 4.1920 C 0 0 0 0 0
|
| 18 |
+
29.1940 -0.0100 4.3390 C 0 0 0 0 0
|
| 19 |
+
27.7840 0.2120 3.6800 C 0 0 0 0 0
|
| 20 |
+
27.1780 -1.2320 3.6470 C 0 0 0 0 0
|
| 21 |
+
28.4350 -2.1180 3.3100 C 0 0 0 0 0
|
| 22 |
+
29.6790 -1.1890 3.4260 C 0 0 0 0 0
|
| 23 |
+
30.9100 -1.9180 3.9810 O 0 0 0 0 0
|
| 24 |
+
29.1070 -0.4500 5.8470 C 0 0 0 0 0
|
| 25 |
+
26.7810 3.7700 6.5240 C 0 0 0 0 0
|
| 26 |
+
28.4938 5.3265 5.2845 H 0 0 0 0 0
|
| 27 |
+
28.0037 5.0916 3.5282 H 0 0 0 0 0
|
| 28 |
+
27.3460 7.2950 4.1370 H 0 0 0 0 0
|
| 29 |
+
26.6294 6.7243 5.6833 H 0 0 0 0 0
|
| 30 |
+
23.9242 4.8542 3.3579 H 0 0 0 0 0
|
| 31 |
+
23.8585 2.7055 3.5986 H 0 0 0 0 0
|
| 32 |
+
24.4502 2.2386 5.2451 H 0 0 0 0 0
|
| 33 |
+
25.8248 1.7306 2.5762 H 0 0 0 0 0
|
| 34 |
+
25.0766 0.5070 3.6686 H 0 0 0 0 0
|
| 35 |
+
26.7862 1.0302 5.4007 H 0 0 0 0 0
|
| 36 |
+
27.7537 2.8981 3.2172 H 0 0 0 0 0
|
| 37 |
+
29.0936 2.3383 5.9018 H 0 0 0 0 0
|
| 38 |
+
29.6911 3.4467 4.5898 H 0 0 0 0 0
|
| 39 |
+
30.9086 1.2571 4.7054 H 0 0 0 0 0
|
| 40 |
+
30.0758 1.5516 3.1293 H 0 0 0 0 0
|
| 41 |
+
27.8224 0.6297 2.6740 H 0 0 0 0 0
|
| 42 |
+
26.3707 -1.3411 2.9228 H 0 0 0 0 0
|
| 43 |
+
26.6933 -1.5144 4.5816 H 0 0 0 0 0
|
| 44 |
+
28.3564 -2.5396 2.3079 H 0 0 0 0 0
|
| 45 |
+
28.5129 -2.9602 3.9976 H 0 0 0 0 0
|
| 46 |
+
30.0210 -0.8316 2.4547 H 0 0 0 0 0
|
| 47 |
+
31.1586 -2.6257 3.3818 H 0 0 0 0 0
|
| 48 |
+
30.1135 -0.5674 6.2485 H 0 0 0 0 0
|
| 49 |
+
28.5739 0.3116 6.4162 H 0 0 0 0 0
|
| 50 |
+
28.5735 -1.3979 5.9174 H 0 0 0 0 0
|
| 51 |
+
26.2181 2.8697 6.7703 H 0 0 0 0 0
|
| 52 |
+
27.7666 3.7218 6.9869 H 0 0 0 0 0
|
| 53 |
+
26.2474 4.6460 6.8929 H 0 0 0 0 0
|
| 54 |
+
1 2 1 0 0 0
|
| 55 |
+
1 11 1 0 0 0
|
| 56 |
+
2 3 1 0 0 0
|
| 57 |
+
3 4 2 0 0 0
|
| 58 |
+
3 5 1 0 0 0
|
| 59 |
+
5 6 2 0 0 0
|
| 60 |
+
6 7 1 0 0 0
|
| 61 |
+
6 11 1 0 0 0
|
| 62 |
+
7 8 1 0 0 0
|
| 63 |
+
8 9 1 0 0 0
|
| 64 |
+
9 10 1 0 0 0
|
| 65 |
+
9 15 1 0 0 0
|
| 66 |
+
10 11 1 0 0 0
|
| 67 |
+
10 12 1 0 0 0
|
| 68 |
+
11 21 1 0 0 0
|
| 69 |
+
12 13 1 0 0 0
|
| 70 |
+
13 14 1 0 0 0
|
| 71 |
+
14 15 1 0 0 0
|
| 72 |
+
14 18 1 0 0 0
|
| 73 |
+
14 20 1 0 0 0
|
| 74 |
+
15 16 1 0 0 0
|
| 75 |
+
16 17 1 0 0 0
|
| 76 |
+
17 18 1 0 0 0
|
| 77 |
+
18 19 1 0 0 0
|
| 78 |
+
1 22 1 0 0 0
|
| 79 |
+
1 23 1 0 0 0
|
| 80 |
+
2 24 1 0 0 0
|
| 81 |
+
2 25 1 0 0 0
|
| 82 |
+
5 26 1 0 0 0
|
| 83 |
+
7 27 1 0 0 0
|
| 84 |
+
7 28 1 0 0 0
|
| 85 |
+
8 29 1 0 0 0
|
| 86 |
+
8 30 1 0 0 0
|
| 87 |
+
9 31 1 0 0 0
|
| 88 |
+
10 32 1 0 0 0
|
| 89 |
+
12 33 1 0 0 0
|
| 90 |
+
12 34 1 0 0 0
|
| 91 |
+
13 35 1 0 0 0
|
| 92 |
+
13 36 1 0 0 0
|
| 93 |
+
15 37 1 0 0 0
|
| 94 |
+
16 38 1 0 0 0
|
| 95 |
+
16 39 1 0 0 0
|
| 96 |
+
17 40 1 0 0 0
|
| 97 |
+
17 41 1 0 0 0
|
| 98 |
+
18 42 1 0 0 0
|
| 99 |
+
19 43 1 0 0 0
|
| 100 |
+
20 44 1 0 0 0
|
| 101 |
+
20 45 1 0 0 0
|
| 102 |
+
20 46 1 0 0 0
|
| 103 |
+
21 47 1 0 0 0
|
| 104 |
+
21 48 1 0 0 0
|
| 105 |
+
21 49 1 0 0 0
|
| 106 |
+
M END
|
| 107 |
+
$$$$
|
1i37/1i37_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1i37/1i37_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1i8h/1i8h_ligand.mol2
ADDED
|
@@ -0,0 +1,440 @@
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1i8h_ligand
|
| 7 |
+
211 213 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -41.2430 4.5200 62.3600 N.4 1 LYS 0.2379
|
| 14 |
+
2 CA -42.5560 3.9210 61.9770 C.3 1 LYS 0.0650
|
| 15 |
+
3 C -42.3520 2.7130 61.0010 C.2 1 LYS 0.2267
|
| 16 |
+
4 O -41.8140 2.9100 59.9100 O.2 1 LYS -0.3907
|
| 17 |
+
5 CB -43.4560 5.0540 61.3890 C.3 1 LYS 0.0080
|
| 18 |
+
6 CG -44.9000 4.6660 60.9380 C.3 1 LYS -0.0410
|
| 19 |
+
7 CD -45.0570 4.4510 59.4100 C.3 1 LYS -0.0123
|
| 20 |
+
8 CE -46.4940 4.0490 59.0060 C.3 1 LYS -0.0354
|
| 21 |
+
9 NZ -46.6370 4.0020 57.5180 N.4 1 LYS 0.2185
|
| 22 |
+
10 N -42.8010 1.4950 61.3590 N.am 1 VAL -0.2608
|
| 23 |
+
11 CA -42.8680 0.3430 60.3980 C.3 1 VAL 0.1334
|
| 24 |
+
12 C -44.0170 0.5200 59.3340 C.2 1 VAL 0.2042
|
| 25 |
+
13 O -45.0680 1.1050 59.6270 O.2 1 VAL -0.3944
|
| 26 |
+
14 CB -42.9210 -0.9970 61.2160 C.3 1 VAL -0.0063
|
| 27 |
+
15 CG1 -44.2400 -1.2700 61.9790 C.3 1 VAL -0.0584
|
| 28 |
+
16 CG2 -42.6030 -2.2400 60.3560 C.3 1 VAL -0.0584
|
| 29 |
+
17 N -43.7980 0.0810 58.0830 N.am 1 SER -0.2616
|
| 30 |
+
18 CA -44.7790 0.2790 56.9790 C.3 1 SER 0.1539
|
| 31 |
+
19 C -44.7560 -0.8600 55.9150 C.2 1 SER 0.2062
|
| 32 |
+
20 O -43.6950 -1.2810 55.4500 O.2 1 SER -0.3943
|
| 33 |
+
21 CB -44.4870 1.6410 56.2920 C.3 1 SER 0.0843
|
| 34 |
+
22 OG -45.6130 2.0780 55.5210 O.3 1 SER -0.3903
|
| 35 |
+
23 N -45.9430 -1.2440 55.4200 N.am 1 VAL -0.2634
|
| 36 |
+
24 CA -46.0880 -1.7910 54.0350 C.3 1 VAL 0.1333
|
| 37 |
+
25 C -45.9300 -0.6600 52.9440 C.2 1 VAL 0.2042
|
| 38 |
+
26 O -46.1750 0.5290 53.2040 O.2 1 VAL -0.3944
|
| 39 |
+
27 CB -47.4250 -2.6180 53.9610 C.3 1 VAL -0.0063
|
| 40 |
+
28 CG1 -48.7300 -1.7850 53.9720 C.3 1 VAL -0.0584
|
| 41 |
+
29 CG2 -47.4840 -3.5740 52.7480 C.3 1 VAL -0.0584
|
| 42 |
+
30 N -45.5310 -1.0410 51.7190 N.am 1 VAL -0.2635
|
| 43 |
+
31 CA -45.4490 -0.1030 50.5530 C.3 1 VAL 0.1332
|
| 44 |
+
32 C -46.8990 0.1560 49.9980 C.2 1 VAL 0.2041
|
| 45 |
+
33 O -47.6480 -0.7700 49.6660 O.2 1 VAL -0.3944
|
| 46 |
+
34 CB -44.4620 -0.6450 49.4560 C.3 1 VAL -0.0063
|
| 47 |
+
35 CG1 -44.2380 0.3240 48.2710 C.3 1 VAL -0.0584
|
| 48 |
+
36 CG2 -43.0430 -0.9990 49.9720 C.3 1 VAL -0.0584
|
| 49 |
+
37 N -47.3020 1.4320 49.9450 N.am 1 ARG -0.2637
|
| 50 |
+
38 CA -48.6970 1.8330 49.6090 C.3 1 ARG 0.1311
|
| 51 |
+
39 C -48.8660 2.3340 48.1370 C.2 1 ARG 0.2040
|
| 52 |
+
40 O -48.6660 3.5040 47.8070 O.2 1 ARG -0.3944
|
| 53 |
+
41 CB -49.2060 2.8290 50.6870 C.3 1 ARG -0.0092
|
| 54 |
+
42 CG -50.7130 3.2170 50.6260 C.3 1 ARG -0.0156
|
| 55 |
+
43 CD -51.7380 2.0970 50.9440 C.3 1 ARG 0.0627
|
| 56 |
+
44 NE -52.3830 1.5560 49.7090 N.pl3 1 ARG -0.2723
|
| 57 |
+
45 CZ -52.2160 0.3250 49.1980 C.cat 1 ARG 0.2882
|
| 58 |
+
46 NH1 -51.4860 -0.6130 49.7350 N.pl3 1 ARG -0.2849
|
| 59 |
+
47 NH2 -52.7940 0.0360 48.0800 N.pl3 1 ARG -0.2849
|
| 60 |
+
48 N -49.3500 1.4350 47.2720 N.am 1 TPO -0.2611
|
| 61 |
+
49 CA -49.9980 1.7850 45.9680 C.3 1 TPO 0.1614
|
| 62 |
+
50 CB -50.3520 0.4510 45.1950 C.3 1 TPO 0.1262
|
| 63 |
+
51 CG2 -51.5030 0.5090 44.1810 C.3 1 TPO -0.0298
|
| 64 |
+
52 OG1 -50.6620 -0.6800 46.0630 O.3 1 TPO -0.2685
|
| 65 |
+
53 P -49.6790 -1.9600 46.1510 P.3 1 TPO 0.2014
|
| 66 |
+
54 O1P -50.2440 -3.0070 47.1280 O.co2 1 TPO -0.5537
|
| 67 |
+
55 O2P -49.5800 -2.6280 44.7740 O.co2 1 TPO -0.5537
|
| 68 |
+
56 O3P -48.2210 -1.5180 46.6300 O.co2 1 TPO -0.5537
|
| 69 |
+
57 C -51.1960 2.8140 46.1230 C.2 1 TPO 0.2093
|
| 70 |
+
58 O -52.0960 2.5230 46.9140 O.2 1 TPO -0.3941
|
| 71 |
+
59 N -51.2850 3.9940 45.4320 N.am 1 PRO -0.2497
|
| 72 |
+
60 CA -52.3520 5.0090 45.6920 C.3 1 PRO 0.1340
|
| 73 |
+
61 C -53.8540 4.5270 45.6550 C.2 1 PRO 0.2066
|
| 74 |
+
62 O -54.5160 4.7070 46.6820 O.2 1 PRO -0.3942
|
| 75 |
+
63 CB -51.9400 6.1910 44.7830 C.3 1 PRO -0.0104
|
| 76 |
+
64 CG -50.8670 5.6630 43.8280 C.3 1 PRO -0.0281
|
| 77 |
+
65 CD -50.2010 4.5340 44.6030 C.3 1 PRO 0.0369
|
| 78 |
+
66 N -54.4160 3.8570 44.6040 N.am 1 PRO -0.2498
|
| 79 |
+
67 CA -55.6830 3.0840 44.7320 C.3 1 PRO 0.1338
|
| 80 |
+
68 C -55.4320 1.6310 45.3060 C.2 1 PRO 0.2041
|
| 81 |
+
69 O -54.9550 1.4630 46.4340 O.2 1 PRO -0.3944
|
| 82 |
+
70 CB -56.1840 3.2510 43.2730 C.3 1 PRO -0.0104
|
| 83 |
+
71 CG -54.9170 3.1500 42.4100 C.3 1 PRO -0.0281
|
| 84 |
+
72 CD -53.8430 3.8430 43.2470 C.3 1 PRO 0.0369
|
| 85 |
+
73 N -55.7420 0.5740 44.5400 N.am 1 LYS -0.2637
|
| 86 |
+
74 CA -55.2690 -0.8150 44.8080 C.3 1 LYS 0.1310
|
| 87 |
+
75 C -55.0580 -1.6150 43.4670 C.2 1 LYS 0.2040
|
| 88 |
+
76 O -55.3650 -1.1390 42.3680 O.2 1 LYS -0.3944
|
| 89 |
+
77 CB -56.2130 -1.5020 45.8520 C.3 1 LYS -0.0122
|
| 90 |
+
78 CG -57.6210 -1.9240 45.3580 C.3 1 LYS -0.0440
|
| 91 |
+
79 CD -58.3870 -2.7880 46.3900 C.3 1 LYS -0.0124
|
| 92 |
+
80 CE -59.5550 -3.6000 45.7920 C.3 1 LYS -0.0354
|
| 93 |
+
81 NZ -59.0310 -4.7720 45.0380 N.4 1 LYS 0.2185
|
| 94 |
+
82 N -54.5940 -2.8740 43.5610 N.am 1 SER -0.2616
|
| 95 |
+
83 CA -54.6780 -3.8420 42.4270 C.3 1 SER 0.1541
|
| 96 |
+
84 C -56.1610 -4.2330 42.0310 C.2 1 SER 0.2087
|
| 97 |
+
85 O -56.9620 -4.4630 42.9490 O.2 1 SER -0.3941
|
| 98 |
+
86 CB -53.8540 -5.0890 42.8240 C.3 1 SER 0.0843
|
| 99 |
+
87 OG -53.7310 -5.9950 41.7260 O.3 1 SER -0.3903
|
| 100 |
+
88 N -56.5780 -4.3480 40.7320 N.am 1 PRO -0.2498
|
| 101 |
+
89 CA -58.0040 -4.6380 40.3610 C.3 1 PRO 0.1337
|
| 102 |
+
90 C -58.5260 -6.1210 40.4840 C.2 1 PRO 0.2036
|
| 103 |
+
91 O -59.2050 -6.6470 39.6000 O.2 1 PRO -0.3944
|
| 104 |
+
92 CB -58.0460 -4.0460 38.9350 C.3 1 PRO -0.0104
|
| 105 |
+
93 CG -56.6420 -4.2690 38.3750 C.3 1 PRO -0.0281
|
| 106 |
+
94 CD -55.7310 -4.0030 39.5710 C.3 1 PRO 0.0369
|
| 107 |
+
95 N -58.2780 -6.7410 41.6420 N.am 1 SER -0.2672
|
| 108 |
+
96 CA -59.1270 -7.8260 42.1920 C.3 1 SER 0.1173
|
| 109 |
+
97 C -59.6130 -7.3260 43.5820 C.2 1 SER 0.0623
|
| 110 |
+
98 O -58.9930 -7.6380 44.6260 O.co2 1 SER -0.5665
|
| 111 |
+
99 CB -58.3050 -9.1350 42.2330 C.3 1 SER 0.0789
|
| 112 |
+
100 OG -58.9610 -10.0980 43.0560 O.3 1 SER -0.3910
|
| 113 |
+
101 OXT -60.5630 -6.5110 43.6430 O.co2 1 SER -0.5665
|
| 114 |
+
102 H1 -41.3970 5.2941 62.9871 H 1 LYS 0.2015
|
| 115 |
+
103 H2 -40.7687 4.8469 61.5328 H 1 LYS 0.2015
|
| 116 |
+
104 H3 -40.6769 3.8235 62.8188 H 1 LYS 0.2015
|
| 117 |
+
105 H4 -43.0436 3.5352 62.8844 H 1 LYS 0.1098
|
| 118 |
+
106 H5 -42.9362 5.4659 60.5115 H 1 LYS 0.0346
|
| 119 |
+
107 H6 -43.5496 5.8337 62.1592 H 1 LYS 0.0346
|
| 120 |
+
108 H7 -45.5843 5.4709 61.2444 H 1 LYS 0.0270
|
| 121 |
+
109 H8 -45.1806 3.7324 61.4475 H 1 LYS 0.0270
|
| 122 |
+
110 H9 -44.3674 3.6542 59.0945 H 1 LYS 0.0317
|
| 123 |
+
111 H10 -44.7960 5.3871 58.8947 H 1 LYS 0.0317
|
| 124 |
+
112 H11 -47.2019 4.7862 59.4126 H 1 LYS 0.0813
|
| 125 |
+
113 H12 -46.7202 3.0557 59.4210 H 1 LYS 0.0813
|
| 126 |
+
114 H13 -47.5801 3.7383 57.2793 H 1 LYS 0.1994
|
| 127 |
+
115 H14 -45.9929 3.3251 57.1397 H 1 LYS 0.1994
|
| 128 |
+
116 H15 -46.4344 4.9109 57.1321 H 1 LYS 0.1994
|
| 129 |
+
117 H16 -43.1017 1.3520 62.3019 H 1 VAL 0.1885
|
| 130 |
+
118 H17 -41.9252 0.3327 59.8315 H 1 VAL 0.0802
|
| 131 |
+
119 H18 -42.1290 -0.9142 61.9748 H 1 VAL 0.0343
|
| 132 |
+
120 H19 -44.1633 -2.2291 62.5122 H 1 VAL 0.0234
|
| 133 |
+
121 H20 -45.0749 -1.3137 61.2641 H 1 VAL 0.0234
|
| 134 |
+
122 H21 -44.4190 -0.4613 62.7029 H 1 VAL 0.0234
|
| 135 |
+
123 H22 -41.6678 -2.0727 59.8015 H 1 VAL 0.0234
|
| 136 |
+
124 H23 -43.4244 -2.4142 59.6454 H 1 VAL 0.0234
|
| 137 |
+
125 H24 -42.4902 -3.1183 61.0086 H 1 VAL 0.0234
|
| 138 |
+
126 H25 -42.9426 -0.3976 57.8850 H 1 SER 0.1884
|
| 139 |
+
127 H26 -45.7867 0.3110 57.4188 H 1 SER 0.0823
|
| 140 |
+
128 H27 -43.6173 1.5299 55.6277 H 1 SER 0.0606
|
| 141 |
+
129 H28 -44.2654 2.3931 57.0635 H 1 SER 0.0606
|
| 142 |
+
130 H29 -45.8060 1.4330 54.8508 H 1 SER 0.2097
|
| 143 |
+
131 H30 -46.7567 -1.1618 55.9955 H 1 VAL 0.1883
|
| 144 |
+
132 H31 -45.2636 -2.4997 53.8676 H 1 VAL 0.0802
|
| 145 |
+
133 H32 -47.4397 -3.2411 54.8674 H 1 VAL 0.0343
|
| 146 |
+
134 H33 -49.5965 -2.4604 53.9170 H 1 VAL 0.0234
|
| 147 |
+
135 H34 -48.7389 -1.1059 53.1067 H 1 VAL 0.0234
|
| 148 |
+
136 H35 -48.7819 -1.1969 54.9002 H 1 VAL 0.0234
|
| 149 |
+
137 H36 -46.5670 -4.1806 52.7143 H 1 VAL 0.0234
|
| 150 |
+
138 H37 -47.5692 -2.9866 51.8219 H 1 VAL 0.0234
|
| 151 |
+
139 H38 -48.3577 -4.2353 52.8445 H 1 VAL 0.0234
|
| 152 |
+
140 H39 -45.2761 -1.9977 51.5783 H 1 VAL 0.1883
|
| 153 |
+
141 H40 -45.0486 0.8567 50.9116 H 1 VAL 0.0802
|
| 154 |
+
142 H41 -44.9173 -1.5655 49.0617 H 1 VAL 0.0343
|
| 155 |
+
143 H42 -43.5386 -0.1298 47.5535 H 1 VAL 0.0234
|
| 156 |
+
144 H43 -43.8178 1.2694 48.6447 H 1 VAL 0.0234
|
| 157 |
+
145 H44 -45.1983 0.5214 47.7722 H 1 VAL 0.0234
|
| 158 |
+
146 H45 -43.1244 -1.6913 50.8229 H 1 VAL 0.0234
|
| 159 |
+
147 H46 -42.5303 -0.0807 50.2942 H 1 VAL 0.0234
|
| 160 |
+
148 H47 -42.4678 -1.4762 49.1649 H 1 VAL 0.0234
|
| 161 |
+
149 H48 -46.6344 2.1504 50.1404 H 1 ARG 0.1883
|
| 162 |
+
150 H49 -49.3190 0.9296 49.6925 H 1 ARG 0.0800
|
| 163 |
+
151 H50 -48.6195 3.7544 50.5890 H 1 ARG 0.0313
|
| 164 |
+
152 H51 -49.0177 2.3782 51.6725 H 1 ARG 0.0313
|
| 165 |
+
153 H52 -50.9221 3.5801 49.6089 H 1 ARG 0.0301
|
| 166 |
+
154 H53 -50.8762 4.0316 51.3470 H 1 ARG 0.0301
|
| 167 |
+
155 H54 -52.5190 2.5074 51.6010 H 1 ARG 0.0689
|
| 168 |
+
156 H55 -51.2179 1.2768 51.4605 H 1 ARG 0.0689
|
| 169 |
+
157 H56 -53.0171 2.1885 49.2004 H 1 ARG 0.2642
|
| 170 |
+
158 H57 -51.4107 -1.5326 49.2772 H 1 ARG 0.2615
|
| 171 |
+
159 H58 -50.9848 -0.4342 50.6169 H 1 ARG 0.2615
|
| 172 |
+
160 H59 -53.3834 0.7370 47.6087 H 1 ARG 0.2615
|
| 173 |
+
161 H60 -52.6657 -0.8955 47.6596 H 1 ARG 0.2615
|
| 174 |
+
162 H61 -49.2741 0.4671 47.5118 H 1 TPO 0.1884
|
| 175 |
+
163 H62 -49.2388 2.3029 45.3636 H 1 TPO 0.0830
|
| 176 |
+
164 H63 -49.4427 0.1954 44.6312 H 1 TPO 0.0695
|
| 177 |
+
165 H64 -51.6376 -0.4816 43.7221 H 1 TPO 0.0260
|
| 178 |
+
166 H65 -51.2664 1.2460 43.3994 H 1 TPO 0.0260
|
| 179 |
+
167 H66 -52.4298 0.8041 44.6948 H 1 TPO 0.0260
|
| 180 |
+
168 H67 -52.2138 5.3501 46.7286 H 1 PRO 0.0802
|
| 181 |
+
169 H68 -51.5340 7.0126 45.3913 H 1 PRO 0.0313
|
| 182 |
+
170 H69 -52.8093 6.5513 44.2134 H 1 PRO 0.0313
|
| 183 |
+
171 H70 -50.1394 6.4512 43.5843 H 1 PRO 0.0287
|
| 184 |
+
172 H71 -51.3219 5.2844 42.9008 H 1 PRO 0.0287
|
| 185 |
+
173 H72 -49.8104 3.7661 43.9191 H 1 PRO 0.0524
|
| 186 |
+
174 H73 -49.3823 4.9180 45.2293 H 1 PRO 0.0524
|
| 187 |
+
175 H74 -56.3830 3.5821 45.4190 H 1 PRO 0.0802
|
| 188 |
+
176 H75 -56.6674 4.2299 43.1388 H 1 PRO 0.0313
|
| 189 |
+
177 H76 -56.8945 2.4525 43.0133 H 1 PRO 0.0313
|
| 190 |
+
178 H77 -55.0567 3.6659 41.4486 H 1 PRO 0.0287
|
| 191 |
+
179 H78 -54.6516 2.0984 42.2267 H 1 PRO 0.0287
|
| 192 |
+
180 H79 -52.9009 3.2757 43.2244 H 1 PRO 0.0524
|
| 193 |
+
181 H80 -53.6635 4.8664 42.8860 H 1 PRO 0.0524
|
| 194 |
+
182 H81 -56.3249 0.7265 43.7419 H 1 LYS 0.1883
|
| 195 |
+
183 H82 -54.2790 -0.7394 45.2815 H 1 LYS 0.0800
|
| 196 |
+
184 H83 -56.3512 -0.7994 46.6870 H 1 LYS 0.0312
|
| 197 |
+
185 H84 -55.7037 -2.4070 46.2147 H 1 LYS 0.0312
|
| 198 |
+
186 H85 -57.5084 -2.5033 44.4297 H 1 LYS 0.0269
|
| 199 |
+
187 H86 -58.2085 -1.0165 45.1549 H 1 LYS 0.0269
|
| 200 |
+
188 H87 -58.7919 -2.1212 47.1655 H 1 LYS 0.0317
|
| 201 |
+
189 H88 -57.6756 -3.4919 46.8465 H 1 LYS 0.0317
|
| 202 |
+
190 H89 -60.1329 -2.9582 45.1108 H 1 LYS 0.0813
|
| 203 |
+
191 H90 -60.2067 -3.9525 46.6050 H 1 LYS 0.0813
|
| 204 |
+
192 H91 -59.8015 -5.2949 44.6520 H 1 LYS 0.1994
|
| 205 |
+
193 H92 -58.5022 -5.3629 45.6604 H 1 LYS 0.1994
|
| 206 |
+
194 H93 -58.4346 -4.4517 44.2911 H 1 LYS 0.1994
|
| 207 |
+
195 H94 -54.1783 -3.1722 44.4202 H 1 SER 0.1884
|
| 208 |
+
196 H95 -54.2128 -3.3786 41.5445 H 1 SER 0.0823
|
| 209 |
+
197 H96 -54.3564 -5.6012 43.6578 H 1 SER 0.0606
|
| 210 |
+
198 H97 -52.8500 -4.7703 43.1410 H 1 SER 0.0606
|
| 211 |
+
199 H98 -53.2219 -6.7503 41.9957 H 1 SER 0.2097
|
| 212 |
+
200 H99 -58.6576 -4.0417 41.0146 H 1 PRO 0.0802
|
| 213 |
+
201 H100 -58.2832 -2.9724 38.9685 H 1 PRO 0.0313
|
| 214 |
+
202 H101 -58.7948 -4.5680 38.3212 H 1 PRO 0.0313
|
| 215 |
+
203 H102 -56.4298 -3.5661 37.5559 H 1 PRO 0.0287
|
| 216 |
+
204 H103 -56.5231 -5.3008 38.0128 H 1 PRO 0.0287
|
| 217 |
+
205 H104 -54.8361 -4.6415 39.5334 H 1 PRO 0.0524
|
| 218 |
+
206 H105 -55.4266 -2.9466 39.6062 H 1 PRO 0.0524
|
| 219 |
+
207 H106 -57.4753 -6.4576 42.1668 H 1 SER 0.1876
|
| 220 |
+
208 H107 -60.0016 -7.9862 41.5444 H 1 SER 0.0749
|
| 221 |
+
209 H108 -57.3062 -8.9252 42.6434 H 1 SER 0.0599
|
| 222 |
+
210 H109 -58.2058 -9.5348 41.2131 H 1 SER 0.0599
|
| 223 |
+
211 H110 -59.0461 -9.7542 43.9375 H 1 SER 0.2096
|
| 224 |
+
@<TRIPOS>BOND
|
| 225 |
+
1 1 2 1
|
| 226 |
+
2 2 3 1
|
| 227 |
+
3 2 5 1
|
| 228 |
+
4 3 4 2
|
| 229 |
+
5 3 10 am
|
| 230 |
+
6 5 6 1
|
| 231 |
+
7 6 7 1
|
| 232 |
+
8 7 8 1
|
| 233 |
+
9 8 9 1
|
| 234 |
+
10 10 11 1
|
| 235 |
+
11 11 12 1
|
| 236 |
+
12 11 14 1
|
| 237 |
+
13 12 13 2
|
| 238 |
+
14 12 17 am
|
| 239 |
+
15 14 15 1
|
| 240 |
+
16 14 16 1
|
| 241 |
+
17 17 18 1
|
| 242 |
+
18 18 19 1
|
| 243 |
+
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|
| 244 |
+
20 19 20 2
|
| 245 |
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21 19 23 am
|
| 246 |
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|
| 247 |
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|
| 248 |
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|
| 249 |
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|
| 250 |
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|
| 251 |
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27 25 30 am
|
| 252 |
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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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|
| 265 |
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41 39 48 am
|
| 266 |
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|
| 267 |
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|
| 268 |
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|
| 269 |
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45 44 45 ar
|
| 270 |
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|
| 271 |
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47 45 47 ar
|
| 272 |
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48 48 49 1
|
| 273 |
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|
| 274 |
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| 275 |
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|
| 278 |
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|
| 279 |
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55 53 55 ar
|
| 280 |
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|
| 281 |
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|
| 282 |
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|
| 283 |
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| 284 |
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|
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186 77 184 1
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| 411 |
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187 77 185 1
|
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|
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|
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211 99 209 1
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212 99 210 1
|
| 437 |
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213 100 211 1
|
| 438 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 439 |
+
1 LYS 1
|
| 440 |
+
|
1i8h/1i8h_ligand.sdf
ADDED
|
@@ -0,0 +1,434 @@
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|
| 1 |
+
1i8h_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
213215 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-41.2430 4.5200 62.3600 N 0 3 0 0 0
|
| 6 |
+
-42.5560 3.9210 61.9770 C 0 0 0 0 0
|
| 7 |
+
-42.3520 2.7130 61.0010 C 0 0 0 0 0
|
| 8 |
+
-41.8140 2.9100 59.9100 O 0 0 0 0 0
|
| 9 |
+
-43.4560 5.0540 61.3890 C 0 0 0 0 0
|
| 10 |
+
-44.9000 4.6660 60.9380 C 0 0 0 0 0
|
| 11 |
+
-45.0570 4.4510 59.4100 C 0 0 0 0 0
|
| 12 |
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|
| 298 |
+
78 79 1 0 0 0
|
| 299 |
+
79 80 1 0 0 0
|
| 300 |
+
80 81 1 0 0 0
|
| 301 |
+
82 83 1 0 0 0
|
| 302 |
+
83 84 1 0 0 0
|
| 303 |
+
83 86 1 0 0 0
|
| 304 |
+
84 85 2 0 0 0
|
| 305 |
+
84 88 1 0 0 0
|
| 306 |
+
86 87 1 0 0 0
|
| 307 |
+
88 89 1 0 0 0
|
| 308 |
+
88 94 1 0 0 0
|
| 309 |
+
89 90 1 0 0 0
|
| 310 |
+
89 92 1 0 0 0
|
| 311 |
+
90 91 2 0 0 0
|
| 312 |
+
90 95 1 0 0 0
|
| 313 |
+
92 93 1 0 0 0
|
| 314 |
+
93 94 1 0 0 0
|
| 315 |
+
95 96 1 0 0 0
|
| 316 |
+
96 97 1 0 0 0
|
| 317 |
+
96 99 1 0 0 0
|
| 318 |
+
97 98 1 0 0 0
|
| 319 |
+
97101 2 0 0 0
|
| 320 |
+
99100 1 0 0 0
|
| 321 |
+
1102 1 0 0 0
|
| 322 |
+
1103 1 0 0 0
|
| 323 |
+
1104 1 0 0 0
|
| 324 |
+
2105 1 0 0 0
|
| 325 |
+
5106 1 0 0 0
|
| 326 |
+
5107 1 0 0 0
|
| 327 |
+
6108 1 0 0 0
|
| 328 |
+
6109 1 0 0 0
|
| 329 |
+
7110 1 0 0 0
|
| 330 |
+
7111 1 0 0 0
|
| 331 |
+
8112 1 0 0 0
|
| 332 |
+
8113 1 0 0 0
|
| 333 |
+
9114 1 0 0 0
|
| 334 |
+
9115 1 0 0 0
|
| 335 |
+
9116 1 0 0 0
|
| 336 |
+
10117 1 0 0 0
|
| 337 |
+
11118 1 0 0 0
|
| 338 |
+
14119 1 0 0 0
|
| 339 |
+
15120 1 0 0 0
|
| 340 |
+
15121 1 0 0 0
|
| 341 |
+
15122 1 0 0 0
|
| 342 |
+
16123 1 0 0 0
|
| 343 |
+
16124 1 0 0 0
|
| 344 |
+
16125 1 0 0 0
|
| 345 |
+
17126 1 0 0 0
|
| 346 |
+
18127 1 0 0 0
|
| 347 |
+
21128 1 0 0 0
|
| 348 |
+
21129 1 0 0 0
|
| 349 |
+
22130 1 0 0 0
|
| 350 |
+
23131 1 0 0 0
|
| 351 |
+
24132 1 0 0 0
|
| 352 |
+
27133 1 0 0 0
|
| 353 |
+
28134 1 0 0 0
|
| 354 |
+
28135 1 0 0 0
|
| 355 |
+
28136 1 0 0 0
|
| 356 |
+
29137 1 0 0 0
|
| 357 |
+
29138 1 0 0 0
|
| 358 |
+
29139 1 0 0 0
|
| 359 |
+
30140 1 0 0 0
|
| 360 |
+
31141 1 0 0 0
|
| 361 |
+
34142 1 0 0 0
|
| 362 |
+
35143 1 0 0 0
|
| 363 |
+
35144 1 0 0 0
|
| 364 |
+
35145 1 0 0 0
|
| 365 |
+
36146 1 0 0 0
|
| 366 |
+
36147 1 0 0 0
|
| 367 |
+
36148 1 0 0 0
|
| 368 |
+
37149 1 0 0 0
|
| 369 |
+
38150 1 0 0 0
|
| 370 |
+
41151 1 0 0 0
|
| 371 |
+
41152 1 0 0 0
|
| 372 |
+
42153 1 0 0 0
|
| 373 |
+
42154 1 0 0 0
|
| 374 |
+
43155 1 0 0 0
|
| 375 |
+
43156 1 0 0 0
|
| 376 |
+
44157 1 0 0 0
|
| 377 |
+
46158 1 0 0 0
|
| 378 |
+
46159 1 0 0 0
|
| 379 |
+
47160 1 0 0 0
|
| 380 |
+
48161 1 0 0 0
|
| 381 |
+
49162 1 0 0 0
|
| 382 |
+
50163 1 0 0 0
|
| 383 |
+
51164 1 0 0 0
|
| 384 |
+
51165 1 0 0 0
|
| 385 |
+
51166 1 0 0 0
|
| 386 |
+
54167 1 0 0 0
|
| 387 |
+
56168 1 0 0 0
|
| 388 |
+
60169 1 0 0 0
|
| 389 |
+
63170 1 0 0 0
|
| 390 |
+
63171 1 0 0 0
|
| 391 |
+
64172 1 0 0 0
|
| 392 |
+
64173 1 0 0 0
|
| 393 |
+
65174 1 0 0 0
|
| 394 |
+
65175 1 0 0 0
|
| 395 |
+
67176 1 0 0 0
|
| 396 |
+
70177 1 0 0 0
|
| 397 |
+
70178 1 0 0 0
|
| 398 |
+
71179 1 0 0 0
|
| 399 |
+
71180 1 0 0 0
|
| 400 |
+
72181 1 0 0 0
|
| 401 |
+
72182 1 0 0 0
|
| 402 |
+
73183 1 0 0 0
|
| 403 |
+
74184 1 0 0 0
|
| 404 |
+
77185 1 0 0 0
|
| 405 |
+
77186 1 0 0 0
|
| 406 |
+
78187 1 0 0 0
|
| 407 |
+
78188 1 0 0 0
|
| 408 |
+
79189 1 0 0 0
|
| 409 |
+
79190 1 0 0 0
|
| 410 |
+
80191 1 0 0 0
|
| 411 |
+
80192 1 0 0 0
|
| 412 |
+
81193 1 0 0 0
|
| 413 |
+
81194 1 0 0 0
|
| 414 |
+
81195 1 0 0 0
|
| 415 |
+
82196 1 0 0 0
|
| 416 |
+
83197 1 0 0 0
|
| 417 |
+
86198 1 0 0 0
|
| 418 |
+
86199 1 0 0 0
|
| 419 |
+
87200 1 0 0 0
|
| 420 |
+
89201 1 0 0 0
|
| 421 |
+
92202 1 0 0 0
|
| 422 |
+
92203 1 0 0 0
|
| 423 |
+
93204 1 0 0 0
|
| 424 |
+
93205 1 0 0 0
|
| 425 |
+
94206 1 0 0 0
|
| 426 |
+
94207 1 0 0 0
|
| 427 |
+
95208 1 0 0 0
|
| 428 |
+
96209 1 0 0 0
|
| 429 |
+
98210 1 0 0 0
|
| 430 |
+
99211 1 0 0 0
|
| 431 |
+
99212 1 0 0 0
|
| 432 |
+
100213 1 0 0 0
|
| 433 |
+
M END
|
| 434 |
+
$$$$
|
1i8h/1i8h_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,318 @@
|
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|
|
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|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N LYS A 1 -34.762 9.120 33.535 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA LYS A 1 -34.158 9.290 34.854 1.00 0.00 C
|
| 4 |
+
ATOM 3 C LYS A 1 -35.210 9.670 35.894 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB LYS A 1 -33.059 10.352 34.809 1.00 0.00 C
|
| 6 |
+
ATOM 5 O LYS A 1 -36.118 10.453 35.609 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG LYS A 1 -32.279 10.491 36.109 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD LYS A 1 -31.197 11.557 35.999 1.00 0.00 C
|
| 9 |
+
ATOM 8 CE LYS A 1 -30.491 11.777 37.330 1.00 0.00 C
|
| 10 |
+
ATOM 9 NZ LYS A 1 -29.389 12.779 37.214 1.00 0.00 N
|
| 11 |
+
ATOM 10 N LEU A 2 -35.212 9.051 37.073 1.00 0.00 N
|
| 12 |
+
ATOM 11 CA LEU A 2 -36.165 9.357 38.134 1.00 0.00 C
|
| 13 |
+
ATOM 12 C LEU A 2 -35.750 10.614 38.892 1.00 0.00 C
|
| 14 |
+
ATOM 13 CB LEU A 2 -36.285 8.178 39.104 1.00 0.00 C
|
| 15 |
+
ATOM 14 O LEU A 2 -34.557 10.898 39.024 1.00 0.00 O
|
| 16 |
+
ATOM 15 CG LEU A 2 -36.888 6.893 38.537 1.00 0.00 C
|
| 17 |
+
ATOM 16 CD1 LEU A 2 -36.730 5.749 39.533 1.00 0.00 C
|
| 18 |
+
ATOM 17 CD2 LEU A 2 -38.358 7.102 38.184 1.00 0.00 C
|
| 19 |
+
ATOM 18 N PRO A 3 -36.634 11.504 39.228 1.00 0.00 N
|
| 20 |
+
ATOM 19 CA PRO A 3 -36.290 12.659 40.061 1.00 0.00 C
|
| 21 |
+
ATOM 20 C PRO A 3 -35.566 12.266 41.346 1.00 0.00 C
|
| 22 |
+
ATOM 21 CB PRO A 3 -37.652 13.286 40.373 1.00 0.00 C
|
| 23 |
+
ATOM 22 O PRO A 3 -35.623 11.105 41.761 1.00 0.00 O
|
| 24 |
+
ATOM 23 CG PRO A 3 -38.593 12.664 39.391 1.00 0.00 C
|
| 25 |
+
ATOM 24 CD PRO A 3 -38.062 11.311 39.013 1.00 0.00 C
|
| 26 |
+
ATOM 25 N PRO A 4 -34.867 13.307 42.085 1.00 0.00 N
|
| 27 |
+
ATOM 26 CA PRO A 4 -34.182 12.984 43.338 1.00 0.00 C
|
| 28 |
+
ATOM 27 C PRO A 4 -35.114 12.364 44.378 1.00 0.00 C
|
| 29 |
+
ATOM 28 CB PRO A 4 -33.658 14.340 43.815 1.00 0.00 C
|
| 30 |
+
ATOM 29 O PRO A 4 -36.255 12.809 44.533 1.00 0.00 O
|
| 31 |
+
ATOM 30 CG PRO A 4 -33.559 15.168 42.574 1.00 0.00 C
|
| 32 |
+
ATOM 31 CD PRO A 4 -34.646 14.743 41.630 1.00 0.00 C
|
| 33 |
+
ATOM 32 N GLY A 5 -34.593 11.279 45.011 1.00 0.00 N
|
| 34 |
+
ATOM 33 CA GLY A 5 -35.297 10.595 46.083 1.00 0.00 C
|
| 35 |
+
ATOM 34 C GLY A 5 -36.058 9.370 45.613 1.00 0.00 C
|
| 36 |
+
ATOM 35 O GLY A 5 -36.406 8.503 46.417 1.00 0.00 O
|
| 37 |
+
ATOM 36 N TRP A 6 -36.372 9.355 44.399 1.00 0.00 N
|
| 38 |
+
ATOM 37 CA TRP A 6 -37.212 8.278 43.886 1.00 0.00 C
|
| 39 |
+
ATOM 38 C TRP A 6 -36.365 7.090 43.443 1.00 0.00 C
|
| 40 |
+
ATOM 39 CB TRP A 6 -38.070 8.774 42.718 1.00 0.00 C
|
| 41 |
+
ATOM 40 O TRP A 6 -35.281 7.268 42.882 1.00 0.00 O
|
| 42 |
+
ATOM 41 CG TRP A 6 -39.105 9.785 43.109 1.00 0.00 C
|
| 43 |
+
ATOM 42 CD1 TRP A 6 -38.967 11.145 43.117 1.00 0.00 C
|
| 44 |
+
ATOM 43 CD2 TRP A 6 -40.437 9.515 43.555 1.00 0.00 C
|
| 45 |
+
ATOM 44 CE2 TRP A 6 -41.052 10.759 43.815 1.00 0.00 C
|
| 46 |
+
ATOM 45 CE3 TRP A 6 -41.172 8.339 43.760 1.00 0.00 C
|
| 47 |
+
ATOM 46 NE1 TRP A 6 -40.135 11.737 43.540 1.00 0.00 N
|
| 48 |
+
ATOM 47 CH2 TRP A 6 -43.066 9.696 44.461 1.00 0.00 C
|
| 49 |
+
ATOM 48 CZ2 TRP A 6 -42.369 10.861 44.269 1.00 0.00 C
|
| 50 |
+
ATOM 49 CZ3 TRP A 6 -42.483 8.443 44.211 1.00 0.00 C
|
| 51 |
+
ATOM 50 N GLU A 7 -36.799 5.912 43.552 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA GLU A 7 -36.182 4.672 43.091 1.00 0.00 C
|
| 53 |
+
ATOM 52 C GLU A 7 -37.237 3.663 42.647 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB GLU A 7 -35.304 4.067 44.189 1.00 0.00 C
|
| 55 |
+
ATOM 54 O GLU A 7 -38.395 3.743 43.065 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG GLU A 7 -36.070 3.681 45.446 1.00 0.00 C
|
| 57 |
+
ATOM 56 CD GLU A 7 -35.186 3.081 46.528 1.00 0.00 C
|
| 58 |
+
ATOM 57 OE1 GLU A 7 -33.944 3.208 46.435 1.00 0.00 O
|
| 59 |
+
ATOM 58 OE2 GLU A 7 -35.739 2.477 47.473 1.00 0.00 O
|
| 60 |
+
ATOM 59 N LYS A 8 -36.870 2.857 41.719 1.00 0.00 N
|
| 61 |
+
ATOM 60 CA LYS A 8 -37.700 1.755 41.244 1.00 0.00 C
|
| 62 |
+
ATOM 61 C LYS A 8 -37.574 0.538 42.156 1.00 0.00 C
|
| 63 |
+
ATOM 62 CB LYS A 8 -37.321 1.377 39.810 1.00 0.00 C
|
| 64 |
+
ATOM 63 O LYS A 8 -36.464 0.114 42.484 1.00 0.00 O
|
| 65 |
+
ATOM 64 CG LYS A 8 -38.313 0.442 39.134 1.00 0.00 C
|
| 66 |
+
ATOM 65 CD LYS A 8 -37.932 0.177 37.683 1.00 0.00 C
|
| 67 |
+
ATOM 66 CE LYS A 8 -38.761 -0.950 37.083 1.00 0.00 C
|
| 68 |
+
ATOM 67 NZ LYS A 8 -38.367 -1.237 35.671 1.00 0.00 N
|
| 69 |
+
ATOM 68 N ARG A 9 -38.689 0.029 42.582 1.00 0.00 N
|
| 70 |
+
ATOM 69 CA ARG A 9 -38.738 -1.158 43.430 1.00 0.00 C
|
| 71 |
+
ATOM 70 C ARG A 9 -39.707 -2.193 42.868 1.00 0.00 C
|
| 72 |
+
ATOM 71 CB ARG A 9 -39.141 -0.781 44.857 1.00 0.00 C
|
| 73 |
+
ATOM 72 O ARG A 9 -40.626 -1.849 42.123 1.00 0.00 O
|
| 74 |
+
ATOM 73 CG ARG A 9 -38.123 0.089 45.578 1.00 0.00 C
|
| 75 |
+
ATOM 74 CD ARG A 9 -38.429 0.202 47.064 1.00 0.00 C
|
| 76 |
+
ATOM 75 NE ARG A 9 -37.440 1.024 47.756 1.00 0.00 N
|
| 77 |
+
ATOM 76 NH1 ARG A 9 -38.411 0.800 49.841 1.00 0.00 N
|
| 78 |
+
ATOM 77 NH2 ARG A 9 -36.506 2.050 49.586 1.00 0.00 N
|
| 79 |
+
ATOM 78 CZ ARG A 9 -37.455 1.290 49.059 1.00 0.00 C
|
| 80 |
+
ATOM 79 N MET A 10 -39.522 -3.480 43.123 1.00 0.00 N
|
| 81 |
+
ATOM 80 CA MET A 10 -40.401 -4.579 42.733 1.00 0.00 C
|
| 82 |
+
ATOM 81 C MET A 10 -41.238 -5.053 43.916 1.00 0.00 C
|
| 83 |
+
ATOM 82 CB MET A 10 -39.586 -5.744 42.168 1.00 0.00 C
|
| 84 |
+
ATOM 83 O MET A 10 -40.703 -5.320 44.993 1.00 0.00 O
|
| 85 |
+
ATOM 84 CG MET A 10 -40.431 -6.810 41.489 1.00 0.00 C
|
| 86 |
+
ATOM 85 SD MET A 10 -39.484 -7.771 40.245 1.00 0.00 S
|
| 87 |
+
ATOM 86 CE MET A 10 -38.277 -8.590 41.325 1.00 0.00 C
|
| 88 |
+
ATOM 87 N SER A 11 -42.586 -4.975 43.815 1.00 0.00 N
|
| 89 |
+
ATOM 88 CA SER A 11 -43.494 -5.491 44.835 1.00 0.00 C
|
| 90 |
+
ATOM 89 C SER A 11 -43.321 -6.994 45.020 1.00 0.00 C
|
| 91 |
+
ATOM 90 CB SER A 11 -44.945 -5.177 44.470 1.00 0.00 C
|
| 92 |
+
ATOM 91 O SER A 11 -43.298 -7.746 44.043 1.00 0.00 O
|
| 93 |
+
ATOM 92 OG SER A 11 -45.840 -5.910 45.289 1.00 0.00 O
|
| 94 |
+
ATOM 93 N ARG A 12 -43.074 -7.494 46.228 1.00 0.00 N
|
| 95 |
+
ATOM 94 CA ARG A 12 -42.940 -8.918 46.511 1.00 0.00 C
|
| 96 |
+
ATOM 95 C ARG A 12 -44.265 -9.646 46.301 1.00 0.00 C
|
| 97 |
+
ATOM 96 CB ARG A 12 -42.442 -9.139 47.941 1.00 0.00 C
|
| 98 |
+
ATOM 97 O ARG A 12 -44.282 -10.826 45.948 1.00 0.00 O
|
| 99 |
+
ATOM 98 CG ARG A 12 -41.008 -8.688 48.170 1.00 0.00 C
|
| 100 |
+
ATOM 99 CD ARG A 12 -40.542 -8.989 49.588 1.00 0.00 C
|
| 101 |
+
ATOM 100 NE ARG A 12 -39.206 -8.458 49.840 1.00 0.00 N
|
| 102 |
+
ATOM 101 NH1 ARG A 12 -39.143 -9.103 52.057 1.00 0.00 N
|
| 103 |
+
ATOM 102 NH2 ARG A 12 -37.358 -8.008 51.127 1.00 0.00 N
|
| 104 |
+
ATOM 103 CZ ARG A 12 -38.572 -8.523 51.008 1.00 0.00 C
|
| 105 |
+
ATOM 104 N SER A 13 -45.261 -8.941 46.537 1.00 0.00 N
|
| 106 |
+
ATOM 105 CA SER A 13 -46.561 -9.602 46.497 1.00 0.00 C
|
| 107 |
+
ATOM 106 C SER A 13 -47.085 -9.706 45.069 1.00 0.00 C
|
| 108 |
+
ATOM 107 CB SER A 13 -47.571 -8.851 47.367 1.00 0.00 C
|
| 109 |
+
ATOM 108 O SER A 13 -47.573 -10.760 44.656 1.00 0.00 O
|
| 110 |
+
ATOM 109 OG SER A 13 -47.691 -7.503 46.947 1.00 0.00 O
|
| 111 |
+
ATOM 110 N SER A 14 -47.016 -8.717 44.263 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA SER A 14 -47.657 -8.668 42.953 1.00 0.00 C
|
| 113 |
+
ATOM 112 C SER A 14 -46.635 -8.821 41.832 1.00 0.00 C
|
| 114 |
+
ATOM 113 CB SER A 14 -48.424 -7.356 42.780 1.00 0.00 C
|
| 115 |
+
ATOM 114 O SER A 14 -46.999 -9.094 40.685 1.00 0.00 O
|
| 116 |
+
ATOM 115 OG SER A 14 -47.532 -6.257 42.714 1.00 0.00 O
|
| 117 |
+
ATOM 116 N GLY A 15 -45.354 -8.629 42.100 1.00 0.00 N
|
| 118 |
+
ATOM 117 CA GLY A 15 -44.337 -8.638 41.060 1.00 0.00 C
|
| 119 |
+
ATOM 118 C GLY A 15 -44.331 -7.375 40.220 1.00 0.00 C
|
| 120 |
+
ATOM 119 O GLY A 15 -43.651 -7.307 39.194 1.00 0.00 O
|
| 121 |
+
ATOM 120 N ARG A 16 -45.111 -6.353 40.659 1.00 0.00 N
|
| 122 |
+
ATOM 121 CA ARG A 16 -45.191 -5.127 39.872 1.00 0.00 C
|
| 123 |
+
ATOM 122 C ARG A 16 -44.171 -4.100 40.352 1.00 0.00 C
|
| 124 |
+
ATOM 123 CB ARG A 16 -46.601 -4.536 39.941 1.00 0.00 C
|
| 125 |
+
ATOM 124 O ARG A 16 -43.781 -4.104 41.522 1.00 0.00 O
|
| 126 |
+
ATOM 125 CG ARG A 16 -47.666 -5.405 39.289 1.00 0.00 C
|
| 127 |
+
ATOM 126 CD ARG A 16 -49.049 -4.778 39.399 1.00 0.00 C
|
| 128 |
+
ATOM 127 NE ARG A 16 -49.195 -3.634 38.503 1.00 0.00 N
|
| 129 |
+
ATOM 128 NH1 ARG A 16 -51.341 -3.114 39.183 1.00 0.00 N
|
| 130 |
+
ATOM 129 NH2 ARG A 16 -50.307 -1.854 37.571 1.00 0.00 N
|
| 131 |
+
ATOM 130 CZ ARG A 16 -50.281 -2.870 38.421 1.00 0.00 C
|
| 132 |
+
ATOM 131 N VAL A 17 -43.752 -3.400 39.362 1.00 0.00 N
|
| 133 |
+
ATOM 132 CA VAL A 17 -42.844 -2.310 39.699 1.00 0.00 C
|
| 134 |
+
ATOM 133 C VAL A 17 -43.632 -1.148 40.300 1.00 0.00 C
|
| 135 |
+
ATOM 134 CB VAL A 17 -42.049 -1.830 38.463 1.00 0.00 C
|
| 136 |
+
ATOM 135 O VAL A 17 -44.713 -0.806 39.815 1.00 0.00 O
|
| 137 |
+
ATOM 136 CG1 VAL A 17 -41.239 -0.579 38.794 1.00 0.00 C
|
| 138 |
+
ATOM 137 CG2 VAL A 17 -41.134 -2.943 37.954 1.00 0.00 C
|
| 139 |
+
ATOM 138 N TYR A 18 -43.234 -0.653 41.382 1.00 0.00 N
|
| 140 |
+
ATOM 139 CA TYR A 18 -43.724 0.618 41.904 1.00 0.00 C
|
| 141 |
+
ATOM 140 C TYR A 18 -42.567 1.560 42.218 1.00 0.00 C
|
| 142 |
+
ATOM 141 CB TYR A 18 -44.569 0.394 43.161 1.00 0.00 C
|
| 143 |
+
ATOM 142 O TYR A 18 -41.403 1.157 42.181 1.00 0.00 O
|
| 144 |
+
ATOM 143 CG TYR A 18 -43.769 -0.057 44.358 1.00 0.00 C
|
| 145 |
+
ATOM 144 CD1 TYR A 18 -43.436 -1.398 44.534 1.00 0.00 C
|
| 146 |
+
ATOM 145 CD2 TYR A 18 -43.345 0.857 45.318 1.00 0.00 C
|
| 147 |
+
ATOM 146 CE1 TYR A 18 -42.700 -1.818 45.637 1.00 0.00 C
|
| 148 |
+
ATOM 147 CE2 TYR A 18 -42.609 0.448 46.425 1.00 0.00 C
|
| 149 |
+
ATOM 148 OH TYR A 18 -41.563 -1.299 47.670 1.00 0.00 O
|
| 150 |
+
ATOM 149 CZ TYR A 18 -42.291 -0.889 46.576 1.00 0.00 C
|
| 151 |
+
ATOM 150 N TYR A 19 -42.854 2.758 42.462 1.00 0.00 N
|
| 152 |
+
ATOM 151 CA TYR A 19 -41.852 3.788 42.708 1.00 0.00 C
|
| 153 |
+
ATOM 152 C TYR A 19 -41.938 4.300 44.141 1.00 0.00 C
|
| 154 |
+
ATOM 153 CB TYR A 19 -42.022 4.950 41.726 1.00 0.00 C
|
| 155 |
+
ATOM 154 O TYR A 19 -43.027 4.607 44.633 1.00 0.00 O
|
| 156 |
+
ATOM 155 CG TYR A 19 -41.930 4.539 40.276 1.00 0.00 C
|
| 157 |
+
ATOM 156 CD1 TYR A 19 -40.695 4.412 39.645 1.00 0.00 C
|
| 158 |
+
ATOM 157 CD2 TYR A 19 -43.078 4.277 39.536 1.00 0.00 C
|
| 159 |
+
ATOM 158 CE1 TYR A 19 -40.607 4.034 38.309 1.00 0.00 C
|
| 160 |
+
ATOM 159 CE2 TYR A 19 -43.002 3.899 38.200 1.00 0.00 C
|
| 161 |
+
ATOM 160 OH TYR A 19 -41.682 3.406 36.273 1.00 0.00 O
|
| 162 |
+
ATOM 161 CZ TYR A 19 -41.764 3.780 37.596 1.00 0.00 C
|
| 163 |
+
ATOM 162 N PHE A 20 -40.850 4.379 44.756 1.00 0.00 N
|
| 164 |
+
ATOM 163 CA PHE A 20 -40.758 4.811 46.146 1.00 0.00 C
|
| 165 |
+
ATOM 164 C PHE A 20 -39.831 6.014 46.278 1.00 0.00 C
|
| 166 |
+
ATOM 165 CB PHE A 20 -40.262 3.666 47.034 1.00 0.00 C
|
| 167 |
+
ATOM 166 O PHE A 20 -38.760 6.050 45.666 1.00 0.00 O
|
| 168 |
+
ATOM 167 CG PHE A 20 -40.143 4.036 48.489 1.00 0.00 C
|
| 169 |
+
ATOM 168 CD1 PHE A 20 -41.275 4.146 49.287 1.00 0.00 C
|
| 170 |
+
ATOM 169 CD2 PHE A 20 -38.899 4.270 49.058 1.00 0.00 C
|
| 171 |
+
ATOM 170 CE1 PHE A 20 -41.169 4.488 50.634 1.00 0.00 C
|
| 172 |
+
ATOM 171 CE2 PHE A 20 -38.784 4.610 50.403 1.00 0.00 C
|
| 173 |
+
ATOM 172 CZ PHE A 20 -39.920 4.720 51.188 1.00 0.00 C
|
| 174 |
+
ATOM 173 N ASN A 21 -40.295 7.031 47.012 1.00 0.00 N
|
| 175 |
+
ATOM 174 CA ASN A 21 -39.503 8.194 47.400 1.00 0.00 C
|
| 176 |
+
ATOM 175 C ASN A 21 -38.947 8.047 48.814 1.00 0.00 C
|
| 177 |
+
ATOM 176 CB ASN A 21 -40.337 9.472 47.288 1.00 0.00 C
|
| 178 |
+
ATOM 177 O ASN A 21 -39.702 8.069 49.788 1.00 0.00 O
|
| 179 |
+
ATOM 178 CG ASN A 21 -39.513 10.728 47.496 1.00 0.00 C
|
| 180 |
+
ATOM 179 ND2 ASN A 21 -39.533 11.620 46.514 1.00 0.00 N
|
| 181 |
+
ATOM 180 OD1 ASN A 21 -38.862 10.892 48.531 1.00 0.00 O
|
| 182 |
+
ATOM 181 N HIS A 22 -37.664 7.859 49.042 1.00 0.00 N
|
| 183 |
+
ATOM 182 CA HIS A 22 -37.100 7.648 50.371 1.00 0.00 C
|
| 184 |
+
ATOM 183 C HIS A 22 -37.074 8.946 51.170 1.00 0.00 C
|
| 185 |
+
ATOM 184 CB HIS A 22 -35.689 7.066 50.268 1.00 0.00 C
|
| 186 |
+
ATOM 185 O HIS A 22 -36.906 8.924 52.392 1.00 0.00 O
|
| 187 |
+
ATOM 186 CG HIS A 22 -34.721 7.959 49.557 1.00 0.00 C
|
| 188 |
+
ATOM 187 CD2 HIS A 22 -33.861 8.892 50.030 1.00 0.00 C
|
| 189 |
+
ATOM 188 ND1 HIS A 22 -34.568 7.949 48.188 1.00 0.00 N
|
| 190 |
+
ATOM 189 CE1 HIS A 22 -33.651 8.840 47.848 1.00 0.00 C
|
| 191 |
+
ATOM 190 NE2 HIS A 22 -33.206 9.425 48.946 1.00 0.00 N
|
| 192 |
+
ATOM 191 N ILE A 23 -37.177 10.125 50.515 1.00 0.00 N
|
| 193 |
+
ATOM 192 CA ILE A 23 -37.149 11.399 51.224 1.00 0.00 C
|
| 194 |
+
ATOM 193 C ILE A 23 -38.509 11.665 51.863 1.00 0.00 C
|
| 195 |
+
ATOM 194 CB ILE A 23 -36.763 12.562 50.282 1.00 0.00 C
|
| 196 |
+
ATOM 195 O ILE A 23 -38.591 12.019 53.041 1.00 0.00 O
|
| 197 |
+
ATOM 196 CG1 ILE A 23 -35.338 12.367 49.749 1.00 0.00 C
|
| 198 |
+
ATOM 197 CG2 ILE A 23 -36.900 13.907 51.000 1.00 0.00 C
|
| 199 |
+
ATOM 198 CD1 ILE A 23 -34.936 13.371 48.678 1.00 0.00 C
|
| 200 |
+
ATOM 199 N THR A 24 -39.622 11.492 51.161 1.00 0.00 N
|
| 201 |
+
ATOM 200 CA THR A 24 -40.958 11.845 51.632 1.00 0.00 C
|
| 202 |
+
ATOM 201 C THR A 24 -41.718 10.601 52.085 1.00 0.00 C
|
| 203 |
+
ATOM 202 CB THR A 24 -41.762 12.572 50.539 1.00 0.00 C
|
| 204 |
+
ATOM 203 O THR A 24 -42.823 10.703 52.620 1.00 0.00 O
|
| 205 |
+
ATOM 204 CG2 THR A 24 -41.060 13.851 50.098 1.00 0.00 C
|
| 206 |
+
ATOM 205 OG1 THR A 24 -41.909 11.706 49.407 1.00 0.00 O
|
| 207 |
+
ATOM 206 N ASN A 25 -41.174 9.329 51.978 1.00 0.00 N
|
| 208 |
+
ATOM 207 CA ASN A 25 -41.791 8.041 52.276 1.00 0.00 C
|
| 209 |
+
ATOM 208 C ASN A 25 -43.074 7.836 51.473 1.00 0.00 C
|
| 210 |
+
ATOM 209 CB ASN A 25 -42.076 7.914 53.773 1.00 0.00 C
|
| 211 |
+
ATOM 210 O ASN A 25 -44.000 7.168 51.936 1.00 0.00 O
|
| 212 |
+
ATOM 211 CG ASN A 25 -40.827 7.625 54.582 1.00 0.00 C
|
| 213 |
+
ATOM 212 ND2 ASN A 25 -40.759 8.179 55.787 1.00 0.00 N
|
| 214 |
+
ATOM 213 OD1 ASN A 25 -39.930 6.909 54.129 1.00 0.00 O
|
| 215 |
+
ATOM 214 N ALA A 26 -43.095 8.446 50.241 1.00 0.00 N
|
| 216 |
+
ATOM 215 CA ALA A 26 -44.271 8.283 49.388 1.00 0.00 C
|
| 217 |
+
ATOM 216 C ALA A 26 -44.087 7.118 48.420 1.00 0.00 C
|
| 218 |
+
ATOM 217 CB ALA A 26 -44.553 9.571 48.619 1.00 0.00 C
|
| 219 |
+
ATOM 218 O ALA A 26 -42.961 6.791 48.039 1.00 0.00 O
|
| 220 |
+
ATOM 219 N SER A 27 -45.124 6.512 48.076 1.00 0.00 N
|
| 221 |
+
ATOM 220 CA SER A 27 -45.128 5.455 47.070 1.00 0.00 C
|
| 222 |
+
ATOM 221 C SER A 27 -46.212 5.691 46.024 1.00 0.00 C
|
| 223 |
+
ATOM 222 CB SER A 27 -45.332 4.089 47.727 1.00 0.00 C
|
| 224 |
+
ATOM 223 O SER A 27 -47.243 6.301 46.316 1.00 0.00 O
|
| 225 |
+
ATOM 224 OG SER A 27 -46.609 4.010 48.337 1.00 0.00 O
|
| 226 |
+
ATOM 225 N GLN A 28 -45.964 5.306 44.848 1.00 0.00 N
|
| 227 |
+
ATOM 226 CA GLN A 28 -46.953 5.413 43.781 1.00 0.00 C
|
| 228 |
+
ATOM 227 C GLN A 28 -46.695 4.382 42.686 1.00 0.00 C
|
| 229 |
+
ATOM 228 CB GLN A 28 -46.951 6.822 43.185 1.00 0.00 C
|
| 230 |
+
ATOM 229 O GLN A 28 -45.569 3.906 42.528 1.00 0.00 O
|
| 231 |
+
ATOM 230 CG GLN A 28 -45.695 7.151 42.389 1.00 0.00 C
|
| 232 |
+
ATOM 231 CD GLN A 28 -45.752 8.525 41.746 1.00 0.00 C
|
| 233 |
+
ATOM 232 NE2 GLN A 28 -45.100 8.668 40.597 1.00 0.00 N
|
| 234 |
+
ATOM 233 OE1 GLN A 28 -46.376 9.448 42.276 1.00 0.00 O
|
| 235 |
+
ATOM 234 N TRP A 29 -47.767 3.939 41.877 1.00 0.00 N
|
| 236 |
+
ATOM 235 CA TRP A 29 -47.647 2.939 40.821 1.00 0.00 C
|
| 237 |
+
ATOM 236 C TRP A 29 -47.185 3.579 39.516 1.00 0.00 C
|
| 238 |
+
ATOM 237 CB TRP A 29 -48.982 2.220 40.608 1.00 0.00 C
|
| 239 |
+
ATOM 238 O TRP A 29 -46.563 2.920 38.680 1.00 0.00 O
|
| 240 |
+
ATOM 239 CG TRP A 29 -49.353 1.284 41.718 1.00 0.00 C
|
| 241 |
+
ATOM 240 CD1 TRP A 29 -50.291 1.491 42.691 1.00 0.00 C
|
| 242 |
+
ATOM 241 CD2 TRP A 29 -48.788 -0.007 41.971 1.00 0.00 C
|
| 243 |
+
ATOM 242 CE2 TRP A 29 -49.434 -0.527 43.115 1.00 0.00 C
|
| 244 |
+
ATOM 243 CE3 TRP A 29 -47.801 -0.774 41.341 1.00 0.00 C
|
| 245 |
+
ATOM 244 NE1 TRP A 29 -50.344 0.405 43.535 1.00 0.00 N
|
| 246 |
+
ATOM 245 CH2 TRP A 29 -48.151 -2.513 43.006 1.00 0.00 C
|
| 247 |
+
ATOM 246 CZ2 TRP A 29 -49.121 -1.783 43.643 1.00 0.00 C
|
| 248 |
+
ATOM 247 CZ3 TRP A 29 -47.491 -2.023 41.868 1.00 0.00 C
|
| 249 |
+
ATOM 248 N GLU A 30 -47.452 4.896 39.295 1.00 0.00 N
|
| 250 |
+
ATOM 249 CA GLU A 30 -47.066 5.627 38.091 1.00 0.00 C
|
| 251 |
+
ATOM 250 C GLU A 30 -45.661 6.208 38.225 1.00 0.00 C
|
| 252 |
+
ATOM 251 CB GLU A 30 -48.071 6.743 37.794 1.00 0.00 C
|
| 253 |
+
ATOM 252 O GLU A 30 -45.310 6.764 39.267 1.00 0.00 O
|
| 254 |
+
ATOM 253 CG GLU A 30 -49.480 6.242 37.511 1.00 0.00 C
|
| 255 |
+
ATOM 254 CD GLU A 30 -50.445 7.353 37.129 1.00 0.00 C
|
| 256 |
+
ATOM 255 OE1 GLU A 30 -50.057 8.542 37.188 1.00 0.00 O
|
| 257 |
+
ATOM 256 OE2 GLU A 30 -51.601 7.031 36.770 1.00 0.00 O
|
| 258 |
+
ATOM 257 N ARG A 31 -44.900 6.021 37.281 1.00 0.00 N
|
| 259 |
+
ATOM 258 CA ARG A 31 -43.544 6.560 37.262 1.00 0.00 C
|
| 260 |
+
ATOM 259 C ARG A 31 -43.545 8.055 37.568 1.00 0.00 C
|
| 261 |
+
ATOM 260 CB ARG A 31 -42.880 6.303 35.908 1.00 0.00 C
|
| 262 |
+
ATOM 261 O ARG A 31 -44.288 8.819 36.949 1.00 0.00 O
|
| 263 |
+
ATOM 262 CG ARG A 31 -41.451 6.812 35.815 1.00 0.00 C
|
| 264 |
+
ATOM 263 CD ARG A 31 -40.852 6.566 34.438 1.00 0.00 C
|
| 265 |
+
ATOM 264 NE ARG A 31 -39.504 7.114 34.330 1.00 0.00 N
|
| 266 |
+
ATOM 265 NH1 ARG A 31 -38.454 5.060 34.206 1.00 0.00 N
|
| 267 |
+
ATOM 266 NH2 ARG A 31 -37.219 6.990 34.130 1.00 0.00 N
|
| 268 |
+
ATOM 267 CZ ARG A 31 -38.395 6.387 34.222 1.00 0.00 C
|
| 269 |
+
ATOM 268 N PRO A 32 -42.828 8.346 38.706 1.00 0.00 N
|
| 270 |
+
ATOM 269 CA PRO A 32 -42.776 9.791 38.943 1.00 0.00 C
|
| 271 |
+
ATOM 270 C PRO A 32 -42.085 10.550 37.813 1.00 0.00 C
|
| 272 |
+
ATOM 271 CB PRO A 32 -41.980 9.906 40.246 1.00 0.00 C
|
| 273 |
+
ATOM 272 O PRO A 32 -41.150 10.031 37.197 1.00 0.00 O
|
| 274 |
+
ATOM 273 CG PRO A 32 -41.094 8.701 40.259 1.00 0.00 C
|
| 275 |
+
ATOM 274 CD PRO A 32 -41.810 7.576 39.571 1.00 0.00 C
|
| 276 |
+
ATOM 275 N SER A 33 -42.608 11.426 37.280 1.00 0.00 N
|
| 277 |
+
ATOM 276 CA SER A 33 -42.026 12.311 36.276 1.00 0.00 C
|
| 278 |
+
ATOM 277 C SER A 33 -41.390 13.538 36.921 1.00 0.00 C
|
| 279 |
+
ATOM 278 CB SER A 33 -43.088 12.749 35.267 1.00 0.00 C
|
| 280 |
+
ATOM 279 O SER A 33 -41.853 14.009 37.962 1.00 0.00 O
|
| 281 |
+
ATOM 280 OG SER A 33 -44.126 13.469 35.909 1.00 0.00 O
|
| 282 |
+
ATOM 281 N GLY A 34 -39.873 13.664 36.823 1.00 0.00 N
|
| 283 |
+
ATOM 282 CA GLY A 34 -38.995 14.814 36.965 1.00 0.00 C
|
| 284 |
+
ATOM 283 C GLY A 34 -39.446 16.014 36.153 1.00 0.00 C
|
| 285 |
+
ATOM 284 O GLY A 34 -39.590 15.926 34.933 1.00 0.00 O
|
| 286 |
+
ATOM 285 N ASN A 35 -40.801 16.515 36.208 1.00 0.00 N
|
| 287 |
+
ATOM 286 CA ASN A 35 -41.166 17.905 35.957 1.00 0.00 C
|
| 288 |
+
ATOM 287 C ASN A 35 -42.275 18.371 36.895 1.00 0.00 C
|
| 289 |
+
ATOM 288 CB ASN A 35 -41.589 18.095 34.499 1.00 0.00 C
|
| 290 |
+
ATOM 289 O ASN A 35 -43.443 18.033 36.699 1.00 0.00 O
|
| 291 |
+
ATOM 290 CG ASN A 35 -40.410 18.106 33.546 1.00 0.00 C
|
| 292 |
+
ATOM 291 ND2 ASN A 35 -40.693 18.026 32.252 1.00 0.00 N
|
| 293 |
+
ATOM 292 OD1 ASN A 35 -39.254 18.185 33.970 1.00 0.00 O
|
| 294 |
+
ATOM 293 N SER A 36 -42.266 18.223 38.173 1.00 0.00 N
|
| 295 |
+
ATOM 294 CA SER A 36 -43.111 19.235 38.800 1.00 0.00 C
|
| 296 |
+
ATOM 295 C SER A 36 -42.408 20.588 38.849 1.00 0.00 C
|
| 297 |
+
ATOM 296 CB SER A 36 -43.504 18.805 40.214 1.00 0.00 C
|
| 298 |
+
ATOM 297 O SER A 36 -41.364 20.729 39.491 1.00 0.00 O
|
| 299 |
+
ATOM 298 OG SER A 36 -42.821 17.620 40.587 1.00 0.00 O
|
| 300 |
+
ATOM 299 N SER A 37 -41.868 21.135 37.759 1.00 0.00 N
|
| 301 |
+
ATOM 300 CA SER A 37 -41.629 22.553 37.512 1.00 0.00 C
|
| 302 |
+
ATOM 301 C SER A 37 -42.940 23.314 37.343 1.00 0.00 C
|
| 303 |
+
ATOM 302 CB SER A 37 -40.758 22.742 36.269 1.00 0.00 C
|
| 304 |
+
ATOM 303 O SER A 37 -43.859 22.837 36.674 1.00 0.00 O
|
| 305 |
+
ATOM 304 OG SER A 37 -41.288 22.024 35.168 1.00 0.00 O
|
| 306 |
+
ATOM 305 N SER A 38 -43.656 23.860 38.443 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA SER A 38 -44.192 25.210 38.591 1.00 0.00 C
|
| 308 |
+
ATOM 307 C SER A 38 -45.621 25.183 39.125 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB SER A 38 -44.154 25.953 37.254 1.00 0.00 C
|
| 310 |
+
ATOM 309 O SER A 38 -46.505 24.577 38.517 1.00 0.00 O
|
| 311 |
+
ATOM 310 OG SER A 38 -44.671 25.142 36.214 1.00 0.00 O
|
| 312 |
+
ATOM 311 N GLY A 39 -45.841 24.906 40.417 1.00 0.00 N
|
| 313 |
+
ATOM 312 CA GLY A 39 -46.549 26.012 41.042 1.00 0.00 C
|
| 314 |
+
ATOM 313 C GLY A 39 -45.682 26.814 41.994 1.00 0.00 C
|
| 315 |
+
ATOM 314 O GLY A 39 -44.776 26.269 42.627 1.00 0.00 O
|
| 316 |
+
ATOM 315 OXT GLY A 39 -46.355 27.769 41.677 1.00 0.00 O
|
| 317 |
+
TER 316 GLY A 39
|
| 318 |
+
END
|
1i8h/1i8h_protein_processed_fix.pdb
ADDED
|
@@ -0,0 +1,616 @@
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|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N LYS A 1 -32.001 10.792 33.223 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA LYS A 1 -32.277 9.864 34.364 1.00 0.00 C
|
| 4 |
+
ATOM 3 C LYS A 1 -33.442 10.364 35.309 1.00 0.00 C
|
| 5 |
+
ATOM 4 O LYS A 1 -33.997 11.442 35.083 1.00 0.00 O
|
| 6 |
+
ATOM 5 CB LYS A 1 -30.913 9.468 35.026 1.00 0.00 C
|
| 7 |
+
ATOM 6 CG LYS A 1 -30.062 10.485 35.851 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD LYS A 1 -30.722 10.902 37.182 1.00 0.00 C
|
| 9 |
+
ATOM 8 CE LYS A 1 -29.829 11.630 38.207 1.00 0.00 C
|
| 10 |
+
ATOM 9 NZ LYS A 1 -30.640 11.838 39.450 1.00 0.00 N
|
| 11 |
+
ATOM 10 H LYS A 1 -31.812 10.318 32.494 1.00 0.00 H
|
| 12 |
+
ATOM 11 H2 LYS A 1 -32.718 11.297 33.071 1.00 0.00 H
|
| 13 |
+
ATOM 12 H3 LYS A 1 -31.308 11.313 33.425 1.00 0.00 H
|
| 14 |
+
ATOM 13 HA LYS A 1 -32.664 9.032 34.050 1.00 0.00 H
|
| 15 |
+
ATOM 14 HB2 LYS A 1 -31.095 8.717 35.612 1.00 0.00 H
|
| 16 |
+
ATOM 15 HB3 LYS A 1 -30.342 9.140 34.314 1.00 0.00 H
|
| 17 |
+
ATOM 16 HG2 LYS A 1 -29.194 10.094 36.037 1.00 0.00 H
|
| 18 |
+
ATOM 17 HG3 LYS A 1 -29.907 11.277 35.313 1.00 0.00 H
|
| 19 |
+
ATOM 18 HD2 LYS A 1 -31.477 11.476 36.978 1.00 0.00 H
|
| 20 |
+
ATOM 19 HD3 LYS A 1 -31.078 10.105 37.605 1.00 0.00 H
|
| 21 |
+
ATOM 20 HE2 LYS A 1 -29.037 11.106 38.401 1.00 0.00 H
|
| 22 |
+
ATOM 21 HE3 LYS A 1 -29.526 12.480 37.852 1.00 0.00 H
|
| 23 |
+
ATOM 22 HZ1 LYS A 1 -30.106 12.096 40.114 1.00 0.00 H
|
| 24 |
+
ATOM 23 HZ2 LYS A 1 -31.254 12.466 39.303 1.00 0.00 H
|
| 25 |
+
ATOM 24 HZ3 LYS A 1 -31.043 11.076 39.673 1.00 0.00 H
|
| 26 |
+
ATOM 25 N LEU A 2 -33.833 9.597 36.344 1.00 0.00 N
|
| 27 |
+
ATOM 26 CA LEU A 2 -34.906 10.002 37.315 1.00 0.00 C
|
| 28 |
+
ATOM 27 C LEU A 2 -34.525 11.109 38.390 1.00 0.00 C
|
| 29 |
+
ATOM 28 O LEU A 2 -33.339 11.433 38.525 1.00 0.00 O
|
| 30 |
+
ATOM 29 CB LEU A 2 -35.398 8.677 37.972 1.00 0.00 C
|
| 31 |
+
ATOM 30 CG LEU A 2 -34.438 8.064 39.030 1.00 0.00 C
|
| 32 |
+
ATOM 31 CD1 LEU A 2 -34.894 8.459 40.433 1.00 0.00 C
|
| 33 |
+
ATOM 32 CD2 LEU A 2 -34.369 6.532 38.933 1.00 0.00 C
|
| 34 |
+
ATOM 33 H LEU A 2 -33.491 8.826 36.512 1.00 0.00 H
|
| 35 |
+
ATOM 34 HA LEU A 2 -35.602 10.464 36.822 1.00 0.00 H
|
| 36 |
+
ATOM 35 HB2 LEU A 2 -36.257 8.841 38.392 1.00 0.00 H
|
| 37 |
+
ATOM 36 HB3 LEU A 2 -35.545 8.022 37.272 1.00 0.00 H
|
| 38 |
+
ATOM 37 HG LEU A 2 -33.551 8.414 38.852 1.00 0.00 H
|
| 39 |
+
ATOM 38 HD11 LEU A 2 -34.292 8.074 41.089 1.00 0.00 H
|
| 40 |
+
ATOM 39 HD12 LEU A 2 -34.887 9.425 40.516 1.00 0.00 H
|
| 41 |
+
ATOM 40 HD13 LEU A 2 -35.793 8.128 40.586 1.00 0.00 H
|
| 42 |
+
ATOM 41 HD21 LEU A 2 -33.761 6.192 39.608 1.00 0.00 H
|
| 43 |
+
ATOM 42 HD22 LEU A 2 -35.253 6.158 39.076 1.00 0.00 H
|
| 44 |
+
ATOM 43 HD23 LEU A 2 -34.049 6.277 38.053 1.00 0.00 H
|
| 45 |
+
ATOM 44 N PRO A 3 -35.448 11.684 39.218 1.00 0.00 N
|
| 46 |
+
ATOM 45 CA PRO A 3 -35.098 12.802 40.138 1.00 0.00 C
|
| 47 |
+
ATOM 46 C PRO A 3 -34.229 12.573 41.445 1.00 0.00 C
|
| 48 |
+
ATOM 47 O PRO A 3 -34.152 11.454 41.976 1.00 0.00 O
|
| 49 |
+
ATOM 48 CB PRO A 3 -36.472 13.460 40.361 1.00 0.00 C
|
| 50 |
+
ATOM 49 CG PRO A 3 -37.415 12.924 39.296 1.00 0.00 C
|
| 51 |
+
ATOM 50 CD PRO A 3 -36.911 11.506 39.083 1.00 0.00 C
|
| 52 |
+
ATOM 51 HA PRO A 3 -34.415 13.353 39.724 1.00 0.00 H
|
| 53 |
+
ATOM 52 HB2 PRO A 3 -36.808 13.256 41.248 1.00 0.00 H
|
| 54 |
+
ATOM 53 HB3 PRO A 3 -36.402 14.425 40.300 1.00 0.00 H
|
| 55 |
+
ATOM 54 HG2 PRO A 3 -38.338 12.937 39.593 1.00 0.00 H
|
| 56 |
+
ATOM 55 HG3 PRO A 3 -37.372 13.448 38.481 1.00 0.00 H
|
| 57 |
+
ATOM 56 HD2 PRO A 3 -37.266 10.890 39.743 1.00 0.00 H
|
| 58 |
+
ATOM 57 HD3 PRO A 3 -37.157 11.159 38.211 1.00 0.00 H
|
| 59 |
+
ATOM 58 N PRO A 4 -33.524 13.614 41.994 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA PRO A 4 -32.685 13.471 43.215 1.00 0.00 C
|
| 61 |
+
ATOM 60 C PRO A 4 -33.516 13.283 44.528 1.00 0.00 C
|
| 62 |
+
ATOM 61 O PRO A 4 -34.467 14.020 44.800 1.00 0.00 O
|
| 63 |
+
ATOM 62 CB PRO A 4 -31.862 14.773 43.170 1.00 0.00 C
|
| 64 |
+
ATOM 63 CG PRO A 4 -32.791 15.814 42.541 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD PRO A 4 -33.676 15.025 41.574 1.00 0.00 C
|
| 66 |
+
ATOM 65 HA PRO A 4 -32.138 12.670 43.225 1.00 0.00 H
|
| 67 |
+
ATOM 66 HB2 PRO A 4 -31.585 15.043 44.059 1.00 0.00 H
|
| 68 |
+
ATOM 67 HB3 PRO A 4 -31.055 14.660 42.643 1.00 0.00 H
|
| 69 |
+
ATOM 68 HG2 PRO A 4 -33.323 16.263 43.216 1.00 0.00 H
|
| 70 |
+
ATOM 69 HG3 PRO A 4 -32.286 16.499 42.075 1.00 0.00 H
|
| 71 |
+
ATOM 70 HD2 PRO A 4 -34.601 15.312 41.629 1.00 0.00 H
|
| 72 |
+
ATOM 71 HD3 PRO A 4 -33.394 15.152 40.655 1.00 0.00 H
|
| 73 |
+
ATOM 72 N GLY A 5 -33.170 12.252 45.306 1.00 0.00 N
|
| 74 |
+
ATOM 73 CA GLY A 5 -34.032 11.787 46.430 1.00 0.00 C
|
| 75 |
+
ATOM 74 C GLY A 5 -35.145 10.760 46.131 1.00 0.00 C
|
| 76 |
+
ATOM 75 O GLY A 5 -36.123 10.736 46.879 1.00 0.00 O
|
| 77 |
+
ATOM 76 H GLY A 5 -32.444 11.802 45.208 1.00 0.00 H
|
| 78 |
+
ATOM 77 HA2 GLY A 5 -33.452 11.404 47.107 1.00 0.00 H
|
| 79 |
+
ATOM 78 HA3 GLY A 5 -34.450 12.569 46.823 1.00 0.00 H
|
| 80 |
+
ATOM 79 N TRP A 6 -35.005 9.887 45.124 1.00 0.00 N
|
| 81 |
+
ATOM 80 CA TRP A 6 -35.966 8.791 44.857 1.00 0.00 C
|
| 82 |
+
ATOM 81 C TRP A 6 -35.464 7.343 45.150 1.00 0.00 C
|
| 83 |
+
ATOM 82 O TRP A 6 -34.291 7.104 45.448 1.00 0.00 O
|
| 84 |
+
ATOM 83 CB TRP A 6 -36.213 8.999 43.341 1.00 0.00 C
|
| 85 |
+
ATOM 84 CG TRP A 6 -37.443 9.818 43.034 1.00 0.00 C
|
| 86 |
+
ATOM 85 CD1 TRP A 6 -37.433 11.192 42.792 1.00 0.00 C
|
| 87 |
+
ATOM 86 CD2 TRP A 6 -38.756 9.429 43.014 1.00 0.00 C
|
| 88 |
+
ATOM 87 NE1 TRP A 6 -38.731 11.700 42.621 1.00 0.00 N
|
| 89 |
+
ATOM 88 CE2 TRP A 6 -39.533 10.588 42.776 1.00 0.00 C
|
| 90 |
+
ATOM 89 CE3 TRP A 6 -39.369 8.155 43.152 1.00 0.00 C
|
| 91 |
+
ATOM 90 CZ2 TRP A 6 -40.925 10.483 42.624 1.00 0.00 C
|
| 92 |
+
ATOM 91 CZ3 TRP A 6 -40.765 8.114 43.110 1.00 0.00 C
|
| 93 |
+
ATOM 92 CH2 TRP A 6 -41.534 9.248 42.829 1.00 0.00 C
|
| 94 |
+
ATOM 93 H TRP A 6 -34.347 9.910 44.571 1.00 0.00 H
|
| 95 |
+
ATOM 94 HA TRP A 6 -36.740 8.843 45.439 1.00 0.00 H
|
| 96 |
+
ATOM 95 HB2 TRP A 6 -35.439 9.435 42.952 1.00 0.00 H
|
| 97 |
+
ATOM 96 HB3 TRP A 6 -36.296 8.133 42.913 1.00 0.00 H
|
| 98 |
+
ATOM 97 HD1 TRP A 6 -36.661 11.709 42.749 1.00 0.00 H
|
| 99 |
+
ATOM 98 HE1 TRP A 6 -38.969 12.510 42.459 1.00 0.00 H
|
| 100 |
+
ATOM 99 HE3 TRP A 6 -38.864 7.383 43.265 1.00 0.00 H
|
| 101 |
+
ATOM 100 HZ2 TRP A 6 -41.432 11.227 42.390 1.00 0.00 H
|
| 102 |
+
ATOM 101 HZ3 TRP A 6 -41.197 7.307 43.274 1.00 0.00 H
|
| 103 |
+
ATOM 102 HH2 TRP A 6 -42.460 9.176 42.779 1.00 0.00 H
|
| 104 |
+
ATOM 103 N GLU A 7 -36.363 6.355 44.963 1.00 0.00 N
|
| 105 |
+
ATOM 104 CA GLU A 7 -35.986 5.013 44.508 1.00 0.00 C
|
| 106 |
+
ATOM 105 C GLU A 7 -37.129 4.366 43.652 1.00 0.00 C
|
| 107 |
+
ATOM 106 O GLU A 7 -38.289 4.782 43.620 1.00 0.00 O
|
| 108 |
+
ATOM 107 CB GLU A 7 -35.508 4.165 45.735 1.00 0.00 C
|
| 109 |
+
ATOM 108 CG GLU A 7 -34.309 3.208 45.502 1.00 0.00 C
|
| 110 |
+
ATOM 109 CD GLU A 7 -34.616 1.884 44.850 1.00 0.00 C
|
| 111 |
+
ATOM 110 OE1 GLU A 7 -35.219 1.006 45.503 1.00 0.00 O
|
| 112 |
+
ATOM 111 OE2 GLU A 7 -34.270 1.722 43.664 1.00 0.00 O
|
| 113 |
+
ATOM 112 H GLU A 7 -37.207 6.452 45.099 1.00 0.00 H
|
| 114 |
+
ATOM 113 HA GLU A 7 -35.231 5.056 43.901 1.00 0.00 H
|
| 115 |
+
ATOM 114 HB2 GLU A 7 -35.272 4.776 46.451 1.00 0.00 H
|
| 116 |
+
ATOM 115 HB3 GLU A 7 -36.259 3.637 46.048 1.00 0.00 H
|
| 117 |
+
ATOM 116 HG2 GLU A 7 -33.655 3.670 44.955 1.00 0.00 H
|
| 118 |
+
ATOM 117 HG3 GLU A 7 -33.890 3.033 46.359 1.00 0.00 H
|
| 119 |
+
ATOM 118 N LYS A 8 -36.738 3.340 42.912 1.00 0.00 N
|
| 120 |
+
ATOM 119 CA LYS A 8 -37.653 2.447 42.147 1.00 0.00 C
|
| 121 |
+
ATOM 120 C LYS A 8 -37.895 1.090 42.898 1.00 0.00 C
|
| 122 |
+
ATOM 121 O LYS A 8 -36.973 0.301 43.125 1.00 0.00 O
|
| 123 |
+
ATOM 122 CB LYS A 8 -37.193 2.393 40.659 1.00 0.00 C
|
| 124 |
+
ATOM 123 CG LYS A 8 -35.809 1.786 40.331 1.00 0.00 C
|
| 125 |
+
ATOM 124 CD LYS A 8 -35.836 0.246 40.193 1.00 0.00 C
|
| 126 |
+
ATOM 125 CE LYS A 8 -34.510 -0.432 40.592 1.00 0.00 C
|
| 127 |
+
ATOM 126 NZ LYS A 8 -34.419 -0.415 42.091 1.00 0.00 N
|
| 128 |
+
ATOM 127 H LYS A 8 -35.910 3.123 42.827 1.00 0.00 H
|
| 129 |
+
ATOM 128 HA LYS A 8 -38.554 2.805 42.103 1.00 0.00 H
|
| 130 |
+
ATOM 129 HB2 LYS A 8 -37.859 1.891 40.163 1.00 0.00 H
|
| 131 |
+
ATOM 130 HB3 LYS A 8 -37.206 3.300 40.314 1.00 0.00 H
|
| 132 |
+
ATOM 131 HG2 LYS A 8 -35.480 2.173 39.505 1.00 0.00 H
|
| 133 |
+
ATOM 132 HG3 LYS A 8 -35.181 2.031 41.029 1.00 0.00 H
|
| 134 |
+
ATOM 133 HD2 LYS A 8 -36.551 -0.108 40.745 1.00 0.00 H
|
| 135 |
+
ATOM 134 HD3 LYS A 8 -36.045 0.015 39.275 1.00 0.00 H
|
| 136 |
+
ATOM 135 HE2 LYS A 8 -34.481 -1.343 40.260 1.00 0.00 H
|
| 137 |
+
ATOM 136 HE3 LYS A 8 -33.757 0.037 40.200 1.00 0.00 H
|
| 138 |
+
ATOM 137 HZ1 LYS A 8 -33.747 -0.937 42.354 1.00 0.00 H
|
| 139 |
+
ATOM 138 HZ2 LYS A 8 -34.274 0.418 42.370 1.00 0.00 H
|
| 140 |
+
ATOM 139 HZ3 LYS A 8 -35.181 -0.716 42.438 1.00 0.00 H
|
| 141 |
+
ATOM 140 N ARG A 9 -39.144 0.803 43.306 1.00 0.00 N
|
| 142 |
+
ATOM 141 CA ARG A 9 -39.468 -0.421 44.078 1.00 0.00 C
|
| 143 |
+
ATOM 142 C ARG A 9 -40.086 -1.459 43.096 1.00 0.00 C
|
| 144 |
+
ATOM 143 O ARG A 9 -40.532 -1.132 41.997 1.00 0.00 O
|
| 145 |
+
ATOM 144 CB ARG A 9 -40.430 -0.061 45.244 1.00 0.00 C
|
| 146 |
+
ATOM 145 CG ARG A 9 -39.903 0.927 46.312 1.00 0.00 C
|
| 147 |
+
ATOM 146 CD ARG A 9 -38.636 0.493 47.073 1.00 0.00 C
|
| 148 |
+
ATOM 147 NE ARG A 9 -38.464 1.386 48.259 1.00 0.00 N
|
| 149 |
+
ATOM 148 CZ ARG A 9 -37.312 1.889 48.681 1.00 0.00 C
|
| 150 |
+
ATOM 149 NH1 ARG A 9 -36.153 1.694 48.114 1.00 0.00 N
|
| 151 |
+
ATOM 150 NH2 ARG A 9 -37.349 2.638 49.729 1.00 0.00 N
|
| 152 |
+
ATOM 151 H ARG A 9 -39.823 1.306 43.146 1.00 0.00 H
|
| 153 |
+
ATOM 152 HA ARG A 9 -38.674 -0.810 44.477 1.00 0.00 H
|
| 154 |
+
ATOM 153 HB2 ARG A 9 -41.240 0.312 44.862 1.00 0.00 H
|
| 155 |
+
ATOM 154 HB3 ARG A 9 -40.681 -0.884 45.692 1.00 0.00 H
|
| 156 |
+
ATOM 155 HG2 ARG A 9 -39.723 1.776 45.879 1.00 0.00 H
|
| 157 |
+
ATOM 156 HG3 ARG A 9 -40.609 1.082 46.959 1.00 0.00 H
|
| 158 |
+
ATOM 157 HD2 ARG A 9 -38.713 -0.432 47.356 1.00 0.00 H
|
| 159 |
+
ATOM 158 HD3 ARG A 9 -37.860 0.549 46.494 1.00 0.00 H
|
| 160 |
+
ATOM 159 HE ARG A 9 -39.171 1.591 48.705 1.00 0.00 H
|
| 161 |
+
ATOM 160 HH11 ARG A 9 -36.096 1.205 47.409 1.00 0.00 H
|
| 162 |
+
ATOM 161 HH12 ARG A 9 -35.446 2.054 48.446 1.00 0.00 H
|
| 163 |
+
ATOM 162 HH21 ARG A 9 -38.099 2.792 50.122 1.00 0.00 H
|
| 164 |
+
ATOM 163 HH22 ARG A 9 -36.624 2.984 50.036 1.00 0.00 H
|
| 165 |
+
ATOM 164 N MET A 10 -40.064 -2.723 43.492 1.00 0.00 N
|
| 166 |
+
ATOM 165 CA MET A 10 -40.485 -3.840 42.611 1.00 0.00 C
|
| 167 |
+
ATOM 166 C MET A 10 -41.191 -5.004 43.356 1.00 0.00 C
|
| 168 |
+
ATOM 167 O MET A 10 -40.590 -5.650 44.220 1.00 0.00 O
|
| 169 |
+
ATOM 168 CB MET A 10 -39.230 -4.343 41.828 1.00 0.00 C
|
| 170 |
+
ATOM 169 CG MET A 10 -39.475 -4.313 40.320 1.00 0.00 C
|
| 171 |
+
ATOM 170 SD MET A 10 -40.486 -5.716 39.798 1.00 0.00 S
|
| 172 |
+
ATOM 171 CE MET A 10 -41.998 -4.893 39.285 1.00 0.00 C
|
| 173 |
+
ATOM 172 H MET A 10 -39.808 -2.971 44.274 1.00 0.00 H
|
| 174 |
+
ATOM 173 HA MET A 10 -41.158 -3.500 42.001 1.00 0.00 H
|
| 175 |
+
ATOM 174 HB2 MET A 10 -38.465 -3.788 42.046 1.00 0.00 H
|
| 176 |
+
ATOM 175 HB3 MET A 10 -39.013 -5.247 42.106 1.00 0.00 H
|
| 177 |
+
ATOM 176 HG2 MET A 10 -39.917 -3.484 40.077 1.00 0.00 H
|
| 178 |
+
ATOM 177 HG3 MET A 10 -38.626 -4.330 39.851 1.00 0.00 H
|
| 179 |
+
ATOM 178 HE1 MET A 10 -42.637 -5.554 38.976 1.00 0.00 H
|
| 180 |
+
ATOM 179 HE2 MET A 10 -42.373 -4.407 40.036 1.00 0.00 H
|
| 181 |
+
ATOM 180 HE3 MET A 10 -41.801 -4.273 38.566 1.00 0.00 H
|
| 182 |
+
ATOM 181 N SER A 11 -42.414 -5.368 42.918 1.00 0.00 N
|
| 183 |
+
ATOM 182 CA SER A 11 -42.994 -6.723 43.167 1.00 0.00 C
|
| 184 |
+
ATOM 183 C SER A 11 -43.531 -7.071 44.602 1.00 0.00 C
|
| 185 |
+
ATOM 184 O SER A 11 -43.010 -6.630 45.627 1.00 0.00 O
|
| 186 |
+
ATOM 185 CB SER A 11 -42.108 -7.839 42.556 1.00 0.00 C
|
| 187 |
+
ATOM 186 OG SER A 11 -40.992 -8.149 43.390 1.00 0.00 O
|
| 188 |
+
ATOM 187 H SER A 11 -42.931 -4.845 42.472 1.00 0.00 H
|
| 189 |
+
ATOM 188 HA SER A 11 -43.835 -6.676 42.687 1.00 0.00 H
|
| 190 |
+
ATOM 189 HB2 SER A 11 -42.642 -8.638 42.421 1.00 0.00 H
|
| 191 |
+
ATOM 190 HB3 SER A 11 -41.791 -7.558 41.683 1.00 0.00 H
|
| 192 |
+
ATOM 191 HG SER A 11 -40.925 -7.570 43.995 1.00 0.00 H
|
| 193 |
+
ATOM 192 N ARG A 12 -44.593 -7.899 44.666 1.00 0.00 N
|
| 194 |
+
ATOM 193 CA ARG A 12 -44.993 -8.630 45.906 1.00 0.00 C
|
| 195 |
+
ATOM 194 C ARG A 12 -45.206 -10.152 45.590 1.00 0.00 C
|
| 196 |
+
ATOM 195 O ARG A 12 -44.406 -10.978 46.026 1.00 0.00 O
|
| 197 |
+
ATOM 196 CB ARG A 12 -46.226 -7.943 46.559 1.00 0.00 C
|
| 198 |
+
ATOM 197 CG ARG A 12 -46.017 -6.464 46.969 1.00 0.00 C
|
| 199 |
+
ATOM 198 CD ARG A 12 -47.238 -5.796 47.625 1.00 0.00 C
|
| 200 |
+
ATOM 199 NE ARG A 12 -48.557 -5.842 46.916 1.00 0.00 N
|
| 201 |
+
ATOM 200 CZ ARG A 12 -48.820 -5.357 45.715 1.00 0.00 C
|
| 202 |
+
ATOM 201 NH1 ARG A 12 -47.943 -4.852 44.906 1.00 0.00 N
|
| 203 |
+
ATOM 202 NH2 ARG A 12 -50.059 -5.262 45.371 1.00 0.00 N
|
| 204 |
+
ATOM 203 H ARG A 12 -45.106 -8.056 43.994 1.00 0.00 H
|
| 205 |
+
ATOM 204 HA ARG A 12 -44.282 -8.588 46.564 1.00 0.00 H
|
| 206 |
+
ATOM 205 HB2 ARG A 12 -46.970 -7.990 45.939 1.00 0.00 H
|
| 207 |
+
ATOM 206 HB3 ARG A 12 -46.481 -8.449 47.346 1.00 0.00 H
|
| 208 |
+
ATOM 207 HG2 ARG A 12 -45.268 -6.415 47.584 1.00 0.00 H
|
| 209 |
+
ATOM 208 HG3 ARG A 12 -45.771 -5.955 46.181 1.00 0.00 H
|
| 210 |
+
ATOM 209 HD2 ARG A 12 -47.360 -6.201 48.498 1.00 0.00 H
|
| 211 |
+
ATOM 210 HD3 ARG A 12 -47.017 -4.863 47.774 1.00 0.00 H
|
| 212 |
+
ATOM 211 HE ARG A 12 -49.207 -6.222 47.332 1.00 0.00 H
|
| 213 |
+
ATOM 212 HH11 ARG A 12 -47.116 -4.814 45.138 1.00 0.00 H
|
| 214 |
+
ATOM 213 HH12 ARG A 12 -48.188 -4.555 44.137 1.00 0.00 H
|
| 215 |
+
ATOM 214 HH21 ARG A 12 -50.677 -5.510 45.916 1.00 0.00 H
|
| 216 |
+
ATOM 215 HH22 ARG A 12 -50.268 -4.951 44.597 1.00 0.00 H
|
| 217 |
+
ATOM 216 N SER A 13 -46.251 -10.525 44.820 1.00 0.00 N
|
| 218 |
+
ATOM 217 CA SER A 13 -46.440 -11.912 44.297 1.00 0.00 C
|
| 219 |
+
ATOM 218 C SER A 13 -46.366 -11.963 42.733 1.00 0.00 C
|
| 220 |
+
ATOM 219 O SER A 13 -45.374 -12.435 42.180 1.00 0.00 O
|
| 221 |
+
ATOM 220 CB SER A 13 -47.728 -12.516 44.919 1.00 0.00 C
|
| 222 |
+
ATOM 221 OG SER A 13 -48.918 -11.813 44.538 1.00 0.00 O
|
| 223 |
+
ATOM 222 H SER A 13 -46.874 -9.982 44.583 1.00 0.00 H
|
| 224 |
+
ATOM 223 HA SER A 13 -45.705 -12.480 44.575 1.00 0.00 H
|
| 225 |
+
ATOM 224 HB2 SER A 13 -47.807 -13.444 44.649 1.00 0.00 H
|
| 226 |
+
ATOM 225 HB3 SER A 13 -47.649 -12.507 45.886 1.00 0.00 H
|
| 227 |
+
ATOM 226 HG SER A 13 -49.585 -12.176 44.896 1.00 0.00 H
|
| 228 |
+
ATOM 227 N SER A 14 -47.369 -11.429 42.006 1.00 0.00 N
|
| 229 |
+
ATOM 228 CA SER A 14 -47.398 -11.470 40.508 1.00 0.00 C
|
| 230 |
+
ATOM 229 C SER A 14 -46.404 -10.553 39.692 1.00 0.00 C
|
| 231 |
+
ATOM 230 O SER A 14 -46.483 -10.538 38.458 1.00 0.00 O
|
| 232 |
+
ATOM 231 CB SER A 14 -48.874 -11.186 40.118 1.00 0.00 C
|
| 233 |
+
ATOM 232 OG SER A 14 -49.068 -11.269 38.703 1.00 0.00 O
|
| 234 |
+
ATOM 233 H SER A 14 -48.049 -11.035 42.356 1.00 0.00 H
|
| 235 |
+
ATOM 234 HA SER A 14 -47.064 -12.344 40.252 1.00 0.00 H
|
| 236 |
+
ATOM 235 HB2 SER A 14 -49.456 -11.822 40.563 1.00 0.00 H
|
| 237 |
+
ATOM 236 HB3 SER A 14 -49.128 -10.303 40.429 1.00 0.00 H
|
| 238 |
+
ATOM 237 HG SER A 14 -48.323 -11.345 38.322 1.00 0.00 H
|
| 239 |
+
ATOM 238 N GLY A 15 -45.512 -9.772 40.327 1.00 0.00 N
|
| 240 |
+
ATOM 239 CA GLY A 15 -44.576 -8.851 39.626 1.00 0.00 C
|
| 241 |
+
ATOM 240 C GLY A 15 -45.130 -7.427 39.448 1.00 0.00 C
|
| 242 |
+
ATOM 241 O GLY A 15 -45.238 -6.955 38.314 1.00 0.00 O
|
| 243 |
+
ATOM 242 H GLY A 15 -45.429 -9.758 41.183 1.00 0.00 H
|
| 244 |
+
ATOM 243 HA2 GLY A 15 -43.745 -8.806 40.124 1.00 0.00 H
|
| 245 |
+
ATOM 244 HA3 GLY A 15 -44.365 -9.219 38.754 1.00 0.00 H
|
| 246 |
+
ATOM 245 N ARG A 16 -45.554 -6.771 40.549 1.00 0.00 N
|
| 247 |
+
ATOM 246 CA ARG A 16 -46.066 -5.376 40.510 1.00 0.00 C
|
| 248 |
+
ATOM 247 C ARG A 16 -45.521 -4.473 41.669 1.00 0.00 C
|
| 249 |
+
ATOM 248 O ARG A 16 -45.488 -4.833 42.845 1.00 0.00 O
|
| 250 |
+
ATOM 249 CB ARG A 16 -47.617 -5.256 40.437 1.00 0.00 C
|
| 251 |
+
ATOM 250 CG ARG A 16 -48.297 -5.732 39.129 1.00 0.00 C
|
| 252 |
+
ATOM 251 CD ARG A 16 -48.634 -7.226 39.199 1.00 0.00 C
|
| 253 |
+
ATOM 252 NE ARG A 16 -49.337 -7.732 37.985 1.00 0.00 N
|
| 254 |
+
ATOM 253 CZ ARG A 16 -48.742 -8.198 36.889 1.00 0.00 C
|
| 255 |
+
ATOM 254 NH1 ARG A 16 -47.460 -8.124 36.669 1.00 0.00 N
|
| 256 |
+
ATOM 255 NH2 ARG A 16 -49.482 -8.752 35.983 1.00 0.00 N
|
| 257 |
+
ATOM 256 H ARG A 16 -45.553 -7.119 41.335 1.00 0.00 H
|
| 258 |
+
ATOM 257 HA ARG A 16 -45.711 -5.043 39.671 1.00 0.00 H
|
| 259 |
+
ATOM 258 HB2 ARG A 16 -47.994 -5.762 41.174 1.00 0.00 H
|
| 260 |
+
ATOM 259 HB3 ARG A 16 -47.855 -4.326 40.580 1.00 0.00 H
|
| 261 |
+
ATOM 260 HG2 ARG A 16 -49.107 -5.221 38.977 1.00 0.00 H
|
| 262 |
+
ATOM 261 HG3 ARG A 16 -47.710 -5.564 38.375 1.00 0.00 H
|
| 263 |
+
ATOM 262 HD2 ARG A 16 -47.815 -7.730 39.324 1.00 0.00 H
|
| 264 |
+
ATOM 263 HD3 ARG A 16 -49.189 -7.389 39.978 1.00 0.00 H
|
| 265 |
+
ATOM 264 HE ARG A 16 -50.197 -7.722 37.994 1.00 0.00 H
|
| 266 |
+
ATOM 265 HH11 ARG A 16 -46.944 -7.757 37.251 1.00 0.00 H
|
| 267 |
+
ATOM 266 HH12 ARG A 16 -47.129 -8.442 35.942 1.00 0.00 H
|
| 268 |
+
ATOM 267 HH21 ARG A 16 -50.332 -8.811 36.099 1.00 0.00 H
|
| 269 |
+
ATOM 268 HH22 ARG A 16 -49.124 -9.061 35.265 1.00 0.00 H
|
| 270 |
+
ATOM 269 N VAL A 17 -45.190 -3.263 41.241 1.00 0.00 N
|
| 271 |
+
ATOM 270 CA VAL A 17 -44.677 -2.087 42.021 1.00 0.00 C
|
| 272 |
+
ATOM 271 C VAL A 17 -43.468 -1.396 41.298 1.00 0.00 C
|
| 273 |
+
ATOM 272 O VAL A 17 -42.731 -2.040 40.550 1.00 0.00 O
|
| 274 |
+
ATOM 273 CB VAL A 17 -44.824 -1.968 43.588 1.00 0.00 C
|
| 275 |
+
ATOM 274 CG1 VAL A 17 -43.729 -2.618 44.450 1.00 0.00 C
|
| 276 |
+
ATOM 275 CG2 VAL A 17 -45.029 -0.528 44.118 1.00 0.00 C
|
| 277 |
+
ATOM 276 H VAL A 17 -45.259 -3.068 40.406 1.00 0.00 H
|
| 278 |
+
ATOM 277 HA VAL A 17 -45.435 -1.483 41.993 1.00 0.00 H
|
| 279 |
+
ATOM 278 HB VAL A 17 -45.635 -2.489 43.696 1.00 0.00 H
|
| 280 |
+
ATOM 279 HG11 VAL A 17 -43.930 -2.478 45.389 1.00 0.00 H
|
| 281 |
+
ATOM 280 HG12 VAL A 17 -43.694 -3.570 44.266 1.00 0.00 H
|
| 282 |
+
ATOM 281 HG13 VAL A 17 -42.871 -2.217 44.240 1.00 0.00 H
|
| 283 |
+
ATOM 282 HG21 VAL A 17 -45.109 -0.547 45.084 1.00 0.00 H
|
| 284 |
+
ATOM 283 HG22 VAL A 17 -44.269 0.020 43.868 1.00 0.00 H
|
| 285 |
+
ATOM 284 HG23 VAL A 17 -45.837 -0.154 43.734 1.00 0.00 H
|
| 286 |
+
ATOM 285 N TYR A 18 -43.303 -0.065 41.454 1.00 0.00 N
|
| 287 |
+
ATOM 286 CA TYR A 18 -42.519 0.788 40.516 1.00 0.00 C
|
| 288 |
+
ATOM 287 C TYR A 18 -41.560 1.828 41.137 1.00 0.00 C
|
| 289 |
+
ATOM 288 O TYR A 18 -40.406 1.951 40.728 1.00 0.00 O
|
| 290 |
+
ATOM 289 CB TYR A 18 -43.335 1.360 39.322 1.00 0.00 C
|
| 291 |
+
ATOM 290 CG TYR A 18 -44.032 0.296 38.472 1.00 0.00 C
|
| 292 |
+
ATOM 291 CD1 TYR A 18 -43.247 -0.638 37.793 1.00 0.00 C
|
| 293 |
+
ATOM 292 CD2 TYR A 18 -45.362 -0.001 38.762 1.00 0.00 C
|
| 294 |
+
ATOM 293 CE1 TYR A 18 -43.752 -1.904 37.530 1.00 0.00 C
|
| 295 |
+
ATOM 294 CE2 TYR A 18 -45.868 -1.266 38.501 1.00 0.00 C
|
| 296 |
+
ATOM 295 CZ TYR A 18 -45.069 -2.219 37.869 1.00 0.00 C
|
| 297 |
+
ATOM 296 OH TYR A 18 -45.529 -3.491 37.676 1.00 0.00 O
|
| 298 |
+
ATOM 297 H TYR A 18 -43.644 0.374 42.110 1.00 0.00 H
|
| 299 |
+
ATOM 298 HA TYR A 18 -41.913 0.128 40.145 1.00 0.00 H
|
| 300 |
+
ATOM 299 HB2 TYR A 18 -44.003 1.974 39.665 1.00 0.00 H
|
| 301 |
+
ATOM 300 HB3 TYR A 18 -42.741 1.875 38.754 1.00 0.00 H
|
| 302 |
+
ATOM 301 HD1 TYR A 18 -42.388 -0.412 37.518 1.00 0.00 H
|
| 303 |
+
ATOM 302 HD2 TYR A 18 -45.912 0.651 39.132 1.00 0.00 H
|
| 304 |
+
ATOM 303 HE1 TYR A 18 -43.211 -2.544 37.127 1.00 0.00 H
|
| 305 |
+
ATOM 304 HE2 TYR A 18 -46.739 -1.479 38.747 1.00 0.00 H
|
| 306 |
+
ATOM 305 HH TYR A 18 -46.285 -3.573 38.032 1.00 0.00 H
|
| 307 |
+
ATOM 306 N TYR A 19 -42.060 2.583 42.093 1.00 0.00 N
|
| 308 |
+
ATOM 307 CA TYR A 19 -41.458 3.888 42.519 1.00 0.00 C
|
| 309 |
+
ATOM 308 C TYR A 19 -41.813 4.293 43.996 1.00 0.00 C
|
| 310 |
+
ATOM 309 O TYR A 19 -42.879 3.997 44.537 1.00 0.00 O
|
| 311 |
+
ATOM 310 CB TYR A 19 -41.778 4.982 41.455 1.00 0.00 C
|
| 312 |
+
ATOM 311 CG TYR A 19 -40.864 5.096 40.212 1.00 0.00 C
|
| 313 |
+
ATOM 312 CD1 TYR A 19 -39.664 5.814 40.257 1.00 0.00 C
|
| 314 |
+
ATOM 313 CD2 TYR A 19 -41.258 4.520 39.002 1.00 0.00 C
|
| 315 |
+
ATOM 314 CE1 TYR A 19 -38.860 5.929 39.124 1.00 0.00 C
|
| 316 |
+
ATOM 315 CE2 TYR A 19 -40.454 4.625 37.869 1.00 0.00 C
|
| 317 |
+
ATOM 316 CZ TYR A 19 -39.257 5.332 37.932 1.00 0.00 C
|
| 318 |
+
ATOM 317 OH TYR A 19 -38.478 5.443 36.813 1.00 0.00 O
|
| 319 |
+
ATOM 318 H TYR A 19 -42.767 2.372 42.534 1.00 0.00 H
|
| 320 |
+
ATOM 319 HA TYR A 19 -40.494 3.785 42.550 1.00 0.00 H
|
| 321 |
+
ATOM 320 HB2 TYR A 19 -42.684 4.832 41.142 1.00 0.00 H
|
| 322 |
+
ATOM 321 HB3 TYR A 19 -41.772 5.841 41.905 1.00 0.00 H
|
| 323 |
+
ATOM 322 HD1 TYR A 19 -39.400 6.219 41.051 1.00 0.00 H
|
| 324 |
+
ATOM 323 HD2 TYR A 19 -42.066 4.062 38.952 1.00 0.00 H
|
| 325 |
+
ATOM 324 HE1 TYR A 19 -38.061 6.403 39.165 1.00 0.00 H
|
| 326 |
+
ATOM 325 HE2 TYR A 19 -40.717 4.223 37.072 1.00 0.00 H
|
| 327 |
+
ATOM 326 HH TYR A 19 -38.930 5.238 36.135 1.00 0.00 H
|
| 328 |
+
ATOM 327 N PHE A 20 -40.874 4.971 44.669 1.00 0.00 N
|
| 329 |
+
ATOM 328 CA PHE A 20 -41.015 5.467 46.069 1.00 0.00 C
|
| 330 |
+
ATOM 329 C PHE A 20 -40.128 6.745 46.236 1.00 0.00 C
|
| 331 |
+
ATOM 330 O PHE A 20 -38.913 6.680 46.053 1.00 0.00 O
|
| 332 |
+
ATOM 331 CB PHE A 20 -40.614 4.301 47.026 1.00 0.00 C
|
| 333 |
+
ATOM 332 CG PHE A 20 -40.553 4.577 48.542 1.00 0.00 C
|
| 334 |
+
ATOM 333 CD1 PHE A 20 -39.471 5.250 49.088 1.00 0.00 C
|
| 335 |
+
ATOM 334 CD2 PHE A 20 -41.541 4.096 49.385 1.00 0.00 C
|
| 336 |
+
ATOM 335 CE1 PHE A 20 -39.408 5.509 50.453 1.00 0.00 C
|
| 337 |
+
ATOM 336 CE2 PHE A 20 -41.484 4.335 50.754 1.00 0.00 C
|
| 338 |
+
ATOM 337 CZ PHE A 20 -40.426 5.077 51.342 1.00 0.00 C
|
| 339 |
+
ATOM 338 H PHE A 20 -40.112 5.166 44.322 1.00 0.00 H
|
| 340 |
+
ATOM 339 HA PHE A 20 -41.924 5.727 46.285 1.00 0.00 H
|
| 341 |
+
ATOM 340 HB2 PHE A 20 -41.241 3.575 46.884 1.00 0.00 H
|
| 342 |
+
ATOM 341 HB3 PHE A 20 -39.741 3.980 46.750 1.00 0.00 H
|
| 343 |
+
ATOM 342 HD1 PHE A 20 -38.779 5.532 48.535 1.00 0.00 H
|
| 344 |
+
ATOM 343 HD2 PHE A 20 -42.250 3.608 49.032 1.00 0.00 H
|
| 345 |
+
ATOM 344 HE1 PHE A 20 -38.680 5.978 50.792 1.00 0.00 H
|
| 346 |
+
ATOM 345 HE2 PHE A 20 -42.158 3.999 51.300 1.00 0.00 H
|
| 347 |
+
ATOM 346 HZ PHE A 20 -40.402 5.268 52.252 1.00 0.00 H
|
| 348 |
+
ATOM 347 N ASN A 21 -40.681 7.903 46.629 1.00 0.00 N
|
| 349 |
+
ATOM 348 CA ASN A 21 -39.861 9.116 46.925 1.00 0.00 C
|
| 350 |
+
ATOM 349 C ASN A 21 -39.174 8.996 48.332 1.00 0.00 C
|
| 351 |
+
ATOM 350 O ASN A 21 -39.852 8.774 49.336 1.00 0.00 O
|
| 352 |
+
ATOM 351 CB ASN A 21 -40.768 10.373 46.793 1.00 0.00 C
|
| 353 |
+
ATOM 352 CG ASN A 21 -40.128 11.717 46.415 1.00 0.00 C
|
| 354 |
+
ATOM 353 OD1 ASN A 21 -40.722 12.522 45.711 1.00 0.00 O
|
| 355 |
+
ATOM 354 ND2 ASN A 21 -38.947 12.060 46.862 1.00 0.00 N
|
| 356 |
+
ATOM 355 H ASN A 21 -41.527 8.016 46.733 1.00 0.00 H
|
| 357 |
+
ATOM 356 HA ASN A 21 -39.136 9.200 46.286 1.00 0.00 H
|
| 358 |
+
ATOM 357 HB2 ASN A 21 -41.447 10.175 46.130 1.00 0.00 H
|
| 359 |
+
ATOM 358 HB3 ASN A 21 -41.225 10.494 47.640 1.00 0.00 H
|
| 360 |
+
ATOM 359 HD21 ASN A 21 -38.616 12.827 46.658 1.00 0.00 H
|
| 361 |
+
ATOM 360 HD22 ASN A 21 -38.502 11.518 47.360 1.00 0.00 H
|
| 362 |
+
ATOM 361 N HIS A 22 -37.840 9.120 48.408 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA HIS A 22 -37.060 8.926 49.672 1.00 0.00 C
|
| 364 |
+
ATOM 363 C HIS A 22 -36.966 10.173 50.615 1.00 0.00 C
|
| 365 |
+
ATOM 364 O HIS A 22 -37.169 10.058 51.823 1.00 0.00 O
|
| 366 |
+
ATOM 365 CB HIS A 22 -35.650 8.381 49.269 1.00 0.00 C
|
| 367 |
+
ATOM 366 CG HIS A 22 -35.313 7.035 49.882 1.00 0.00 C
|
| 368 |
+
ATOM 367 ND1 HIS A 22 -34.672 6.867 51.087 1.00 0.00 N
|
| 369 |
+
ATOM 368 CD2 HIS A 22 -35.608 5.791 49.315 1.00 0.00 C
|
| 370 |
+
ATOM 369 CE1 HIS A 22 -34.617 5.502 51.143 1.00 0.00 C
|
| 371 |
+
ATOM 370 NE2 HIS A 22 -35.158 4.752 50.126 1.00 0.00 N
|
| 372 |
+
ATOM 371 H HIS A 22 -37.350 9.320 47.730 1.00 0.00 H
|
| 373 |
+
ATOM 372 HA HIS A 22 -37.545 8.291 50.222 1.00 0.00 H
|
| 374 |
+
ATOM 373 HB2 HIS A 22 -35.606 8.307 48.303 1.00 0.00 H
|
| 375 |
+
ATOM 374 HB3 HIS A 22 -34.976 9.026 49.535 1.00 0.00 H
|
| 376 |
+
ATOM 375 HD1 HIS A 22 -34.387 7.454 51.647 1.00 0.00 H
|
| 377 |
+
ATOM 376 HD2 HIS A 22 -36.047 5.673 48.504 1.00 0.00 H
|
| 378 |
+
ATOM 377 HE1 HIS A 22 -34.214 5.082 51.868 1.00 0.00 H
|
| 379 |
+
ATOM 378 HE2 HIS A 22 -35.205 3.900 50.022 1.00 0.00 H
|
| 380 |
+
ATOM 379 N ILE A 23 -36.654 11.359 50.069 1.00 0.00 N
|
| 381 |
+
ATOM 380 CA ILE A 23 -36.685 12.663 50.819 1.00 0.00 C
|
| 382 |
+
ATOM 381 C ILE A 23 -38.093 13.087 51.378 1.00 0.00 C
|
| 383 |
+
ATOM 382 O ILE A 23 -38.208 13.466 52.544 1.00 0.00 O
|
| 384 |
+
ATOM 383 CB ILE A 23 -35.974 13.796 49.985 1.00 0.00 C
|
| 385 |
+
ATOM 384 CG1 ILE A 23 -36.588 14.022 48.566 1.00 0.00 C
|
| 386 |
+
ATOM 385 CG2 ILE A 23 -34.439 13.575 49.937 1.00 0.00 C
|
| 387 |
+
ATOM 386 CD1 ILE A 23 -35.994 15.142 47.704 1.00 0.00 C
|
| 388 |
+
ATOM 387 H ILE A 23 -36.415 11.445 49.247 1.00 0.00 H
|
| 389 |
+
ATOM 388 HA ILE A 23 -36.174 12.516 51.630 1.00 0.00 H
|
| 390 |
+
ATOM 389 HB ILE A 23 -36.142 14.625 50.459 1.00 0.00 H
|
| 391 |
+
ATOM 390 HG12 ILE A 23 -36.510 13.191 48.071 1.00 0.00 H
|
| 392 |
+
ATOM 391 HG13 ILE A 23 -37.535 14.200 48.675 1.00 0.00 H
|
| 393 |
+
ATOM 392 HG21 ILE A 23 -34.026 14.284 49.419 1.00 0.00 H
|
| 394 |
+
ATOM 393 HG22 ILE A 23 -34.082 13.584 50.839 1.00 0.00 H
|
| 395 |
+
ATOM 394 HG23 ILE A 23 -34.248 12.719 49.523 1.00 0.00 H
|
| 396 |
+
ATOM 395 HD11 ILE A 23 -36.460 15.178 46.854 1.00 0.00 H
|
| 397 |
+
ATOM 396 HD12 ILE A 23 -36.093 15.991 48.163 1.00 0.00 H
|
| 398 |
+
ATOM 397 HD13 ILE A 23 -35.053 14.967 47.549 1.00 0.00 H
|
| 399 |
+
ATOM 398 N THR A 24 -39.159 12.971 50.570 1.00 0.00 N
|
| 400 |
+
ATOM 399 CA THR A 24 -40.575 13.036 51.048 1.00 0.00 C
|
| 401 |
+
ATOM 400 C THR A 24 -41.020 11.843 51.976 1.00 0.00 C
|
| 402 |
+
ATOM 401 O THR A 24 -41.667 12.064 53.000 1.00 0.00 O
|
| 403 |
+
ATOM 402 CB THR A 24 -41.458 13.158 49.762 1.00 0.00 C
|
| 404 |
+
ATOM 403 OG1 THR A 24 -41.213 14.390 49.094 1.00 0.00 O
|
| 405 |
+
ATOM 404 CG2 THR A 24 -42.972 13.098 49.984 1.00 0.00 C
|
| 406 |
+
ATOM 405 H THR A 24 -39.090 12.851 49.721 1.00 0.00 H
|
| 407 |
+
ATOM 406 HA THR A 24 -40.681 13.802 51.634 1.00 0.00 H
|
| 408 |
+
ATOM 407 HB THR A 24 -41.196 12.380 49.245 1.00 0.00 H
|
| 409 |
+
ATOM 408 HG1 THR A 24 -41.785 14.500 48.489 1.00 0.00 H
|
| 410 |
+
ATOM 409 HG21 THR A 24 -43.428 13.182 49.132 1.00 0.00 H
|
| 411 |
+
ATOM 410 HG22 THR A 24 -43.206 12.250 50.393 1.00 0.00 H
|
| 412 |
+
ATOM 411 HG23 THR A 24 -43.243 13.824 50.568 1.00 0.00 H
|
| 413 |
+
ATOM 412 N ASN A 25 -40.732 10.595 51.568 1.00 0.00 N
|
| 414 |
+
ATOM 413 CA ASN A 25 -41.287 9.335 52.122 1.00 0.00 C
|
| 415 |
+
ATOM 414 C ASN A 25 -42.741 9.040 51.613 1.00 0.00 C
|
| 416 |
+
ATOM 415 O ASN A 25 -43.716 9.079 52.367 1.00 0.00 O
|
| 417 |
+
ATOM 416 CB ASN A 25 -41.032 9.142 53.632 1.00 0.00 C
|
| 418 |
+
ATOM 417 CG ASN A 25 -39.568 9.092 54.068 1.00 0.00 C
|
| 419 |
+
ATOM 418 OD1 ASN A 25 -38.908 8.063 54.002 1.00 0.00 O
|
| 420 |
+
ATOM 419 ND2 ASN A 25 -39.012 10.191 54.502 1.00 0.00 N
|
| 421 |
+
ATOM 420 H ASN A 25 -40.178 10.450 50.926 1.00 0.00 H
|
| 422 |
+
ATOM 421 HA ASN A 25 -40.763 8.612 51.743 1.00 0.00 H
|
| 423 |
+
ATOM 422 HB2 ASN A 25 -41.468 9.865 54.110 1.00 0.00 H
|
| 424 |
+
ATOM 423 HB3 ASN A 25 -41.462 8.318 53.911 1.00 0.00 H
|
| 425 |
+
ATOM 424 HD21 ASN A 25 -38.186 10.190 54.740 1.00 0.00 H
|
| 426 |
+
ATOM 425 HD22 ASN A 25 -39.472 10.916 54.550 1.00 0.00 H
|
| 427 |
+
ATOM 426 N ALA A 26 -42.867 8.733 50.308 1.00 0.00 N
|
| 428 |
+
ATOM 427 CA ALA A 26 -44.164 8.424 49.654 1.00 0.00 C
|
| 429 |
+
ATOM 428 C ALA A 26 -44.018 7.213 48.683 1.00 0.00 C
|
| 430 |
+
ATOM 429 O ALA A 26 -43.198 7.239 47.763 1.00 0.00 O
|
| 431 |
+
ATOM 430 CB ALA A 26 -44.630 9.689 48.905 1.00 0.00 C
|
| 432 |
+
ATOM 431 H ALA A 26 -42.197 8.697 49.770 1.00 0.00 H
|
| 433 |
+
ATOM 432 HA ALA A 26 -44.825 8.174 50.318 1.00 0.00 H
|
| 434 |
+
ATOM 433 HB1 ALA A 26 -45.478 9.513 48.468 1.00 0.00 H
|
| 435 |
+
ATOM 434 HB2 ALA A 26 -44.737 10.418 49.536 1.00 0.00 H
|
| 436 |
+
ATOM 435 HB3 ALA A 26 -43.968 9.933 48.239 1.00 0.00 H
|
| 437 |
+
ATOM 436 N SER A 27 -44.830 6.165 48.863 1.00 0.00 N
|
| 438 |
+
ATOM 437 CA SER A 27 -44.897 5.028 47.897 1.00 0.00 C
|
| 439 |
+
ATOM 438 C SER A 27 -45.841 5.314 46.687 1.00 0.00 C
|
| 440 |
+
ATOM 439 O SER A 27 -46.916 5.899 46.864 1.00 0.00 O
|
| 441 |
+
ATOM 440 CB SER A 27 -45.440 3.808 48.671 1.00 0.00 C
|
| 442 |
+
ATOM 441 OG SER A 27 -44.667 3.466 49.823 1.00 0.00 O
|
| 443 |
+
ATOM 442 H SER A 27 -45.357 6.083 49.538 1.00 0.00 H
|
| 444 |
+
ATOM 443 HA SER A 27 -44.010 4.878 47.534 1.00 0.00 H
|
| 445 |
+
ATOM 444 HB2 SER A 27 -46.352 3.990 48.946 1.00 0.00 H
|
| 446 |
+
ATOM 445 HB3 SER A 27 -45.471 3.044 48.074 1.00 0.00 H
|
| 447 |
+
ATOM 446 HG SER A 27 -43.952 3.906 49.821 1.00 0.00 H
|
| 448 |
+
ATOM 447 N GLN A 28 -45.488 4.870 45.464 1.00 0.00 N
|
| 449 |
+
ATOM 448 CA GLN A 28 -46.460 4.844 44.343 1.00 0.00 C
|
| 450 |
+
ATOM 449 C GLN A 28 -46.212 3.675 43.337 1.00 0.00 C
|
| 451 |
+
ATOM 450 O GLN A 28 -45.223 2.937 43.378 1.00 0.00 O
|
| 452 |
+
ATOM 451 CB GLN A 28 -46.656 6.259 43.715 1.00 0.00 C
|
| 453 |
+
ATOM 452 CG GLN A 28 -45.502 6.757 42.814 1.00 0.00 C
|
| 454 |
+
ATOM 453 CD GLN A 28 -45.795 8.022 42.005 1.00 0.00 C
|
| 455 |
+
ATOM 454 OE1 GLN A 28 -45.293 9.108 42.265 1.00 0.00 O
|
| 456 |
+
ATOM 455 NE2 GLN A 28 -46.604 7.875 40.985 1.00 0.00 N
|
| 457 |
+
ATOM 456 H GLN A 28 -44.703 4.583 45.263 1.00 0.00 H
|
| 458 |
+
ATOM 457 HA GLN A 28 -47.330 4.622 44.711 1.00 0.00 H
|
| 459 |
+
ATOM 458 HB2 GLN A 28 -47.473 6.253 43.192 1.00 0.00 H
|
| 460 |
+
ATOM 459 HB3 GLN A 28 -46.783 6.899 44.433 1.00 0.00 H
|
| 461 |
+
ATOM 460 HG2 GLN A 28 -44.725 6.921 43.372 1.00 0.00 H
|
| 462 |
+
ATOM 461 HG3 GLN A 28 -45.264 6.046 42.198 1.00 0.00 H
|
| 463 |
+
ATOM 462 HE21 GLN A 28 -46.948 7.105 40.816 1.00 0.00 H
|
| 464 |
+
ATOM 463 HE22 GLN A 28 -46.791 8.548 40.484 1.00 0.00 H
|
| 465 |
+
ATOM 464 N TRP A 29 -47.151 3.545 42.398 1.00 0.00 N
|
| 466 |
+
ATOM 465 CA TRP A 29 -46.974 2.644 41.215 1.00 0.00 C
|
| 467 |
+
ATOM 466 C TRP A 29 -46.822 3.386 39.836 1.00 0.00 C
|
| 468 |
+
ATOM 467 O TRP A 29 -47.300 2.915 38.804 1.00 0.00 O
|
| 469 |
+
ATOM 468 CB TRP A 29 -48.010 1.486 41.329 1.00 0.00 C
|
| 470 |
+
ATOM 469 CG TRP A 29 -49.485 1.678 40.954 1.00 0.00 C
|
| 471 |
+
ATOM 470 CD1 TRP A 29 -50.249 2.863 40.981 1.00 0.00 C
|
| 472 |
+
ATOM 471 CD2 TRP A 29 -50.388 0.661 40.684 1.00 0.00 C
|
| 473 |
+
ATOM 472 NE1 TRP A 29 -51.607 2.611 40.726 1.00 0.00 N
|
| 474 |
+
ATOM 473 CE2 TRP A 29 -51.672 1.241 40.547 1.00 0.00 C
|
| 475 |
+
ATOM 474 CE3 TRP A 29 -50.232 -0.752 40.650 1.00 0.00 C
|
| 476 |
+
ATOM 475 CZ2 TRP A 29 -52.810 0.418 40.385 1.00 0.00 C
|
| 477 |
+
ATOM 476 CZ3 TRP A 29 -51.368 -1.544 40.473 1.00 0.00 C
|
| 478 |
+
ATOM 477 CH2 TRP A 29 -52.637 -0.967 40.342 1.00 0.00 C
|
| 479 |
+
ATOM 478 H TRP A 29 -47.903 3.963 42.413 1.00 0.00 H
|
| 480 |
+
ATOM 479 HA TRP A 29 -46.100 2.224 41.232 1.00 0.00 H
|
| 481 |
+
ATOM 480 HB2 TRP A 29 -47.675 0.756 40.785 1.00 0.00 H
|
| 482 |
+
ATOM 481 HB3 TRP A 29 -47.992 1.184 42.251 1.00 0.00 H
|
| 483 |
+
ATOM 482 HD1 TRP A 29 -49.897 3.708 41.147 1.00 0.00 H
|
| 484 |
+
ATOM 483 HE1 TRP A 29 -52.251 3.179 40.689 1.00 0.00 H
|
| 485 |
+
ATOM 484 HE3 TRP A 29 -49.392 -1.140 40.744 1.00 0.00 H
|
| 486 |
+
ATOM 485 HZ2 TRP A 29 -53.658 0.792 40.308 1.00 0.00 H
|
| 487 |
+
ATOM 486 HZ3 TRP A 29 -51.280 -2.469 40.442 1.00 0.00 H
|
| 488 |
+
ATOM 487 HH2 TRP A 29 -53.378 -1.516 40.224 1.00 0.00 H
|
| 489 |
+
ATOM 488 N GLU A 30 -46.081 4.512 39.827 1.00 0.00 N
|
| 490 |
+
ATOM 489 CA GLU A 30 -45.720 5.283 38.615 1.00 0.00 C
|
| 491 |
+
ATOM 490 C GLU A 30 -44.411 6.108 38.838 1.00 0.00 C
|
| 492 |
+
ATOM 491 O GLU A 30 -44.009 6.468 39.947 1.00 0.00 O
|
| 493 |
+
ATOM 492 CB GLU A 30 -46.895 6.236 38.217 1.00 0.00 C
|
| 494 |
+
ATOM 493 CG GLU A 30 -47.279 6.219 36.732 1.00 0.00 C
|
| 495 |
+
ATOM 494 CD GLU A 30 -46.258 6.687 35.702 1.00 0.00 C
|
| 496 |
+
ATOM 495 OE1 GLU A 30 -45.340 5.906 35.374 1.00 0.00 O
|
| 497 |
+
ATOM 496 OE2 GLU A 30 -46.332 7.847 35.250 1.00 0.00 O
|
| 498 |
+
ATOM 497 H GLU A 30 -45.765 4.858 40.548 1.00 0.00 H
|
| 499 |
+
ATOM 498 HA GLU A 30 -45.559 4.654 37.894 1.00 0.00 H
|
| 500 |
+
ATOM 499 HB2 GLU A 30 -47.676 5.998 38.741 1.00 0.00 H
|
| 501 |
+
ATOM 500 HB3 GLU A 30 -46.654 7.143 38.463 1.00 0.00 H
|
| 502 |
+
ATOM 501 HG2 GLU A 30 -47.530 5.310 36.504 1.00 0.00 H
|
| 503 |
+
ATOM 502 HG3 GLU A 30 -48.073 6.767 36.628 1.00 0.00 H
|
| 504 |
+
ATOM 503 N ARG A 31 -43.789 6.489 37.732 1.00 0.00 N
|
| 505 |
+
ATOM 504 CA ARG A 31 -42.813 7.604 37.671 1.00 0.00 C
|
| 506 |
+
ATOM 505 C ARG A 31 -43.310 9.002 38.229 1.00 0.00 C
|
| 507 |
+
ATOM 506 O ARG A 31 -44.513 9.277 38.175 1.00 0.00 O
|
| 508 |
+
ATOM 507 CB ARG A 31 -42.509 7.611 36.141 1.00 0.00 C
|
| 509 |
+
ATOM 508 CG ARG A 31 -41.462 8.599 35.587 1.00 0.00 C
|
| 510 |
+
ATOM 509 CD ARG A 31 -41.374 8.469 34.045 1.00 0.00 C
|
| 511 |
+
ATOM 510 NE ARG A 31 -41.100 9.776 33.387 1.00 0.00 N
|
| 512 |
+
ATOM 511 CZ ARG A 31 -39.915 10.273 33.072 1.00 0.00 C
|
| 513 |
+
ATOM 512 NH1 ARG A 31 -38.791 9.667 33.316 1.00 0.00 N
|
| 514 |
+
ATOM 513 NH2 ARG A 31 -39.883 11.428 32.494 1.00 0.00 N
|
| 515 |
+
ATOM 514 H ARG A 31 -43.916 6.107 36.972 1.00 0.00 H
|
| 516 |
+
ATOM 515 HA ARG A 31 -42.047 7.471 38.251 1.00 0.00 H
|
| 517 |
+
ATOM 516 HB2 ARG A 31 -42.225 6.717 35.896 1.00 0.00 H
|
| 518 |
+
ATOM 517 HB3 ARG A 31 -43.344 7.781 35.678 1.00 0.00 H
|
| 519 |
+
ATOM 518 HG2 ARG A 31 -41.703 9.507 35.829 1.00 0.00 H
|
| 520 |
+
ATOM 519 HG3 ARG A 31 -40.595 8.420 35.984 1.00 0.00 H
|
| 521 |
+
ATOM 520 HD2 ARG A 31 -40.673 7.839 33.814 1.00 0.00 H
|
| 522 |
+
ATOM 521 HD3 ARG A 31 -42.206 8.105 33.704 1.00 0.00 H
|
| 523 |
+
ATOM 522 HE ARG A 31 -41.784 10.259 33.191 1.00 0.00 H
|
| 524 |
+
ATOM 523 HH11 ARG A 31 -38.792 8.899 33.703 1.00 0.00 H
|
| 525 |
+
ATOM 524 HH12 ARG A 31 -38.047 10.034 33.090 1.00 0.00 H
|
| 526 |
+
ATOM 525 HH21 ARG A 31 -40.616 11.846 32.327 1.00 0.00 H
|
| 527 |
+
ATOM 526 HH22 ARG A 31 -39.129 11.779 32.276 1.00 0.00 H
|
| 528 |
+
ATOM 527 N PRO A 32 -42.433 9.967 38.654 1.00 0.00 N
|
| 529 |
+
ATOM 528 CA PRO A 32 -42.844 11.402 38.854 1.00 0.00 C
|
| 530 |
+
ATOM 529 C PRO A 32 -43.401 12.225 37.620 1.00 0.00 C
|
| 531 |
+
ATOM 530 O PRO A 32 -43.401 13.460 37.646 1.00 0.00 O
|
| 532 |
+
ATOM 531 CB PRO A 32 -41.540 12.051 39.403 1.00 0.00 C
|
| 533 |
+
ATOM 532 CG PRO A 32 -40.432 11.013 39.290 1.00 0.00 C
|
| 534 |
+
ATOM 533 CD PRO A 32 -41.067 9.649 39.093 1.00 0.00 C
|
| 535 |
+
ATOM 534 HA PRO A 32 -43.625 11.419 39.429 1.00 0.00 H
|
| 536 |
+
ATOM 535 HB2 PRO A 32 -41.315 12.847 38.896 1.00 0.00 H
|
| 537 |
+
ATOM 536 HB3 PRO A 32 -41.658 12.326 40.326 1.00 0.00 H
|
| 538 |
+
ATOM 537 HG2 PRO A 32 -39.848 11.223 38.545 1.00 0.00 H
|
| 539 |
+
ATOM 538 HG3 PRO A 32 -39.884 11.017 40.090 1.00 0.00 H
|
| 540 |
+
ATOM 539 HD2 PRO A 32 -40.591 9.126 38.429 1.00 0.00 H
|
| 541 |
+
ATOM 540 HD3 PRO A 32 -41.067 9.133 39.914 1.00 0.00 H
|
| 542 |
+
ATOM 541 N SER A 33 -43.837 11.562 36.533 1.00 0.00 N
|
| 543 |
+
ATOM 542 CA SER A 33 -44.248 12.188 35.242 1.00 0.00 C
|
| 544 |
+
ATOM 543 C SER A 33 -43.073 12.858 34.448 1.00 0.00 C
|
| 545 |
+
ATOM 544 O SER A 33 -42.573 12.264 33.490 1.00 0.00 O
|
| 546 |
+
ATOM 545 CB SER A 33 -45.553 13.016 35.379 1.00 0.00 C
|
| 547 |
+
ATOM 546 OG SER A 33 -46.099 13.323 34.095 1.00 0.00 O
|
| 548 |
+
ATOM 547 H SER A 33 -43.906 10.705 36.521 1.00 0.00 H
|
| 549 |
+
ATOM 548 HA SER A 33 -44.493 11.464 34.644 1.00 0.00 H
|
| 550 |
+
ATOM 549 HB2 SER A 33 -46.203 12.519 35.900 1.00 0.00 H
|
| 551 |
+
ATOM 550 HB3 SER A 33 -45.370 13.837 35.862 1.00 0.00 H
|
| 552 |
+
ATOM 551 HG SER A 33 -46.804 13.769 34.190 1.00 0.00 H
|
| 553 |
+
ATOM 552 N GLY A 34 -42.604 14.055 34.852 1.00 0.00 N
|
| 554 |
+
ATOM 553 CA GLY A 34 -41.390 14.714 34.275 1.00 0.00 C
|
| 555 |
+
ATOM 554 C GLY A 34 -41.232 14.879 32.742 1.00 0.00 C
|
| 556 |
+
ATOM 555 O GLY A 34 -40.197 14.494 32.193 1.00 0.00 O
|
| 557 |
+
ATOM 556 H GLY A 34 -42.979 14.517 35.473 1.00 0.00 H
|
| 558 |
+
ATOM 557 HA2 GLY A 34 -41.334 15.601 34.665 1.00 0.00 H
|
| 559 |
+
ATOM 558 HA3 GLY A 34 -40.619 14.217 34.589 1.00 0.00 H
|
| 560 |
+
ATOM 559 N ASN A 35 -42.241 15.444 32.067 1.00 0.00 N
|
| 561 |
+
ATOM 560 CA ASN A 35 -42.244 15.615 30.585 1.00 0.00 C
|
| 562 |
+
ATOM 561 C ASN A 35 -42.903 16.988 30.216 1.00 0.00 C
|
| 563 |
+
ATOM 562 O ASN A 35 -44.131 17.113 30.201 1.00 0.00 O
|
| 564 |
+
ATOM 563 CB ASN A 35 -42.973 14.410 29.914 1.00 0.00 C
|
| 565 |
+
ATOM 564 CG ASN A 35 -42.135 13.138 29.757 1.00 0.00 C
|
| 566 |
+
ATOM 565 OD1 ASN A 35 -42.050 12.282 30.631 1.00 0.00 O
|
| 567 |
+
ATOM 566 ND2 ASN A 35 -41.489 12.955 28.635 1.00 0.00 N
|
| 568 |
+
ATOM 567 H ASN A 35 -42.951 15.743 32.449 1.00 0.00 H
|
| 569 |
+
ATOM 568 HA ASN A 35 -41.334 15.626 30.248 1.00 0.00 H
|
| 570 |
+
ATOM 569 HB2 ASN A 35 -43.761 14.197 30.437 1.00 0.00 H
|
| 571 |
+
ATOM 570 HB3 ASN A 35 -43.281 14.686 29.037 1.00 0.00 H
|
| 572 |
+
ATOM 571 HD21 ASN A 35 -41.017 12.245 28.522 1.00 0.00 H
|
| 573 |
+
ATOM 572 HD22 ASN A 35 -41.537 13.544 28.010 1.00 0.00 H
|
| 574 |
+
ATOM 573 N SER A 36 -42.082 18.003 29.902 1.00 0.00 N
|
| 575 |
+
ATOM 574 CA SER A 36 -42.570 19.375 29.574 1.00 0.00 C
|
| 576 |
+
ATOM 575 C SER A 36 -43.328 19.528 28.208 1.00 0.00 C
|
| 577 |
+
ATOM 576 O SER A 36 -43.153 18.752 27.260 1.00 0.00 O
|
| 578 |
+
ATOM 577 CB SER A 36 -41.340 20.317 29.639 1.00 0.00 C
|
| 579 |
+
ATOM 578 OG SER A 36 -40.979 20.598 30.993 1.00 0.00 O
|
| 580 |
+
ATOM 579 H SER A 36 -41.226 17.924 29.871 1.00 0.00 H
|
| 581 |
+
ATOM 580 HA SER A 36 -43.252 19.604 30.225 1.00 0.00 H
|
| 582 |
+
ATOM 581 HB2 SER A 36 -40.590 19.907 29.180 1.00 0.00 H
|
| 583 |
+
ATOM 582 HB3 SER A 36 -41.538 21.146 29.175 1.00 0.00 H
|
| 584 |
+
ATOM 583 HG SER A 36 -41.630 20.950 31.389 1.00 0.00 H
|
| 585 |
+
ATOM 584 N SER A 37 -44.192 20.551 28.116 1.00 0.00 N
|
| 586 |
+
ATOM 585 CA SER A 37 -44.919 20.918 26.862 1.00 0.00 C
|
| 587 |
+
ATOM 586 C SER A 37 -45.201 22.455 26.757 1.00 0.00 C
|
| 588 |
+
ATOM 587 O SER A 37 -44.742 23.096 25.807 1.00 0.00 O
|
| 589 |
+
ATOM 588 CB SER A 37 -46.188 20.043 26.706 1.00 0.00 C
|
| 590 |
+
ATOM 589 OG SER A 37 -45.832 18.686 26.431 1.00 0.00 O
|
| 591 |
+
ATOM 590 H SER A 37 -44.381 21.062 28.781 1.00 0.00 H
|
| 592 |
+
ATOM 591 HA SER A 37 -44.342 20.725 26.107 1.00 0.00 H
|
| 593 |
+
ATOM 592 HB2 SER A 37 -46.718 20.086 27.517 1.00 0.00 H
|
| 594 |
+
ATOM 593 HB3 SER A 37 -46.740 20.390 25.988 1.00 0.00 H
|
| 595 |
+
ATOM 594 HG SER A 37 -46.529 18.224 26.351 1.00 0.00 H
|
| 596 |
+
ATOM 595 N SER A 38 -45.934 23.054 27.713 1.00 0.00 N
|
| 597 |
+
ATOM 596 CA SER A 38 -45.998 24.538 27.880 1.00 0.00 C
|
| 598 |
+
ATOM 597 C SER A 38 -45.616 24.923 29.351 1.00 0.00 C
|
| 599 |
+
ATOM 598 O SER A 38 -46.480 25.259 30.171 1.00 0.00 O
|
| 600 |
+
ATOM 599 CB SER A 38 -47.395 25.040 27.428 1.00 0.00 C
|
| 601 |
+
ATOM 600 OG SER A 38 -48.427 24.644 28.336 1.00 0.00 O
|
| 602 |
+
ATOM 601 H SER A 38 -46.409 22.620 28.284 1.00 0.00 H
|
| 603 |
+
ATOM 602 HA SER A 38 -45.349 24.986 27.314 1.00 0.00 H
|
| 604 |
+
ATOM 603 HB2 SER A 38 -47.382 26.007 27.356 1.00 0.00 H
|
| 605 |
+
ATOM 604 HB3 SER A 38 -47.592 24.692 26.544 1.00 0.00 H
|
| 606 |
+
ATOM 605 HG SER A 38 -48.083 24.408 29.065 1.00 0.00 H
|
| 607 |
+
ATOM 606 N GLY A 39 -44.324 24.796 29.686 1.00 0.00 N
|
| 608 |
+
ATOM 607 CA GLY A 39 -43.922 24.380 31.056 1.00 0.00 C
|
| 609 |
+
ATOM 608 C GLY A 39 -43.461 22.913 31.073 1.00 0.00 C
|
| 610 |
+
ATOM 609 O GLY A 39 -42.366 22.631 31.602 1.00 0.00 O
|
| 611 |
+
ATOM 610 OXT GLY A 39 -44.182 22.031 30.555 1.00 0.00 O
|
| 612 |
+
ATOM 611 H GLY A 39 -43.669 24.942 29.149 1.00 0.00 H
|
| 613 |
+
ATOM 612 HA2 GLY A 39 -43.206 24.951 31.374 1.00 0.00 H
|
| 614 |
+
ATOM 613 HA3 GLY A 39 -44.668 24.495 31.665 1.00 0.00 H
|
| 615 |
+
TER 614 GLY A 39
|
| 616 |
+
END
|
1o5f/1o5f_ligand.mol2
ADDED
|
@@ -0,0 +1,123 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o5f_ligand
|
| 7 |
+
52 55 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 16.3690 -6.1780 25.3860 C.ar 1 CR9 0.0450
|
| 14 |
+
2 C2 15.4850 -5.1350 24.8890 C.ar 1 CR9 0.1246
|
| 15 |
+
3 F2 15.0230 -5.1330 23.6260 F 1 CR9 -0.1907
|
| 16 |
+
4 C3 15.0810 -4.0570 25.6650 C.ar 1 CR9 -0.0071
|
| 17 |
+
5 C4 15.5690 -4.0300 26.9250 C.ar 1 CR9 0.0786
|
| 18 |
+
6 C5 16.3940 -4.9650 27.4370 C.ar 1 CR9 0.0262
|
| 19 |
+
7 C6 16.8210 -6.0480 26.7190 C.ar 1 CR9 -0.0573
|
| 20 |
+
8 C7 16.7570 -7.2920 24.5990 C.cat 1 CR9 0.2298
|
| 21 |
+
9 N1 17.8610 -7.9480 24.8430 N.pl3 1 CR9 -0.2736
|
| 22 |
+
10 N2 16.0220 -7.7060 23.5950 N.pl3 1 CR9 -0.2736
|
| 23 |
+
11 N3 15.3600 -3.1730 27.8500 N.pl3 1 CR9 -0.2528
|
| 24 |
+
12 N4 16.7320 -4.7190 28.6870 N.2 1 CR9 -0.3131
|
| 25 |
+
13 C8 16.0550 -3.5960 28.8610 C.2 1 CR9 0.1320
|
| 26 |
+
14 C1' 16.1060 -2.8990 30.0850 C.ar 1 CR9 0.0560
|
| 27 |
+
15 C2' 17.0520 -3.2260 31.0720 C.ar 1 CR9 -0.0630
|
| 28 |
+
16 C3' 17.1080 -2.5440 32.2760 C.ar 1 CR9 -0.0763
|
| 29 |
+
17 C4' 16.2160 -1.5070 32.5450 C.ar 1 CR9 -0.0370
|
| 30 |
+
18 C5' 15.2550 -1.1490 31.5860 C.ar 1 CR9 0.1263
|
| 31 |
+
19 C6' 15.2130 -1.8420 30.3820 C.ar 1 CR9 0.1378
|
| 32 |
+
20 O6' 14.2640 -1.4530 29.4750 O.3 1 CR9 -0.3303
|
| 33 |
+
21 O5' 14.3110 -0.1430 31.7690 O.3 1 CR9 -0.3172
|
| 34 |
+
22 C1'' 13.9530 0.8320 34.0290 C.3 1 CR9 -0.0136
|
| 35 |
+
23 C2'' 12.6090 1.5620 34.0070 C.3 1 CR9 -0.0478
|
| 36 |
+
24 C3'' 12.8220 3.0780 33.8490 C.3 1 CR9 -0.0526
|
| 37 |
+
25 C4'' 13.9670 3.4040 32.8920 C.3 1 CR9 -0.0504
|
| 38 |
+
26 C5'' 14.1680 2.2590 31.8920 C.3 1 CR9 -0.0224
|
| 39 |
+
27 C6'' 14.6430 0.9610 32.6050 C.3 1 CR9 0.0813
|
| 40 |
+
28 C1A 13.7090 -0.6540 34.4020 C.3 1 CR9 -0.0597
|
| 41 |
+
29 H1 14.4181 -3.2879 25.2854 H 1 CR9 0.0524
|
| 42 |
+
30 H2 17.4851 -6.7835 27.1584 H 1 CR9 0.0543
|
| 43 |
+
31 H3 18.1213 -8.7541 24.2570 H 1 CR9 0.3179
|
| 44 |
+
32 H4 18.4706 -7.6588 25.6212 H 1 CR9 0.3179
|
| 45 |
+
33 H5 15.1434 -7.2200 23.3651 H 1 CR9 0.3179
|
| 46 |
+
34 H6 16.3233 -8.5172 23.0363 H 1 CR9 0.3179
|
| 47 |
+
35 H7 14.7691 -2.3307 27.8032 H 1 CR9 0.2290
|
| 48 |
+
36 H8 17.7541 -4.0308 30.8864 H 1 CR9 0.0538
|
| 49 |
+
37 H9 17.8516 -2.8188 33.0154 H 1 CR9 0.0510
|
| 50 |
+
38 H10 16.2641 -0.9792 33.4906 H 1 CR9 0.0543
|
| 51 |
+
39 H11 13.4008 -1.5533 29.8588 H 1 CR9 0.2480
|
| 52 |
+
40 H12 14.6065 1.2900 34.7861 H 1 CR9 0.0327
|
| 53 |
+
41 H13 12.0759 1.3676 34.9493 H 1 CR9 0.0269
|
| 54 |
+
42 H14 12.0091 1.1908 33.1630 H 1 CR9 0.0269
|
| 55 |
+
43 H15 13.0515 3.5080 34.8351 H 1 CR9 0.0265
|
| 56 |
+
44 H16 11.8964 3.5269 33.4596 H 1 CR9 0.0265
|
| 57 |
+
45 H17 14.8923 3.5482 33.4691 H 1 CR9 0.0266
|
| 58 |
+
46 H18 13.7295 4.3273 32.3433 H 1 CR9 0.0266
|
| 59 |
+
47 H19 14.9248 2.5585 31.1521 H 1 CR9 0.0294
|
| 60 |
+
48 H20 13.2148 2.0584 31.3810 H 1 CR9 0.0294
|
| 61 |
+
49 H21 15.7338 0.9968 32.7421 H 1 CR9 0.0648
|
| 62 |
+
50 H22 13.2311 -0.7100 35.3912 H 1 CR9 0.0233
|
| 63 |
+
51 H23 14.6703 -1.1880 34.4284 H 1 CR9 0.0233
|
| 64 |
+
52 H24 13.0525 -1.1176 33.6509 H 1 CR9 0.0233
|
| 65 |
+
@<TRIPOS>BOND
|
| 66 |
+
1 1 2 ar
|
| 67 |
+
2 7 1 ar
|
| 68 |
+
3 1 8 1
|
| 69 |
+
4 2 3 1
|
| 70 |
+
5 4 2 ar
|
| 71 |
+
6 5 4 ar
|
| 72 |
+
7 4 29 1
|
| 73 |
+
8 6 5 ar
|
| 74 |
+
9 11 5 1
|
| 75 |
+
10 6 7 ar
|
| 76 |
+
11 12 6 1
|
| 77 |
+
12 7 30 1
|
| 78 |
+
13 8 9 ar
|
| 79 |
+
14 8 10 ar
|
| 80 |
+
15 9 31 1
|
| 81 |
+
16 9 32 1
|
| 82 |
+
17 10 33 1
|
| 83 |
+
18 10 34 1
|
| 84 |
+
19 13 11 1
|
| 85 |
+
20 11 35 1
|
| 86 |
+
21 13 12 2
|
| 87 |
+
22 14 13 1
|
| 88 |
+
23 14 15 ar
|
| 89 |
+
24 19 14 ar
|
| 90 |
+
25 16 15 ar
|
| 91 |
+
26 15 36 1
|
| 92 |
+
27 17 16 ar
|
| 93 |
+
28 16 37 1
|
| 94 |
+
29 18 17 ar
|
| 95 |
+
30 17 38 1
|
| 96 |
+
31 18 19 ar
|
| 97 |
+
32 21 18 1
|
| 98 |
+
33 19 20 1
|
| 99 |
+
34 27 21 1
|
| 100 |
+
35 22 23 1
|
| 101 |
+
36 22 27 1
|
| 102 |
+
37 22 28 1
|
| 103 |
+
38 20 39 1
|
| 104 |
+
39 23 24 1
|
| 105 |
+
40 22 40 1
|
| 106 |
+
41 23 41 1
|
| 107 |
+
42 24 25 1
|
| 108 |
+
43 23 42 1
|
| 109 |
+
44 24 43 1
|
| 110 |
+
45 25 26 1
|
| 111 |
+
46 24 44 1
|
| 112 |
+
47 25 45 1
|
| 113 |
+
48 26 27 1
|
| 114 |
+
49 25 46 1
|
| 115 |
+
50 26 47 1
|
| 116 |
+
51 26 48 1
|
| 117 |
+
52 27 49 1
|
| 118 |
+
53 28 50 1
|
| 119 |
+
54 28 51 1
|
| 120 |
+
55 28 52 1
|
| 121 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 122 |
+
1 CR9 1
|
| 123 |
+
|
1o5f/1o5f_ligand.sdf
ADDED
|
@@ -0,0 +1,109 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o5f_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
50 53 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
16.3690 -6.1780 25.3860 C 0 0 0 0 0
|
| 6 |
+
15.4850 -5.1350 24.8890 C 0 0 0 0 0
|
| 7 |
+
15.0230 -5.1330 23.6260 F 0 0 0 0 0
|
| 8 |
+
15.0810 -4.0570 25.6650 C 0 0 0 0 0
|
| 9 |
+
15.5690 -4.0300 26.9250 C 0 0 0 0 0
|
| 10 |
+
16.3940 -4.9650 27.4370 C 0 0 0 0 0
|
| 11 |
+
16.8210 -6.0480 26.7190 C 0 0 0 0 0
|
| 12 |
+
16.7570 -7.2920 24.5990 C 0 0 0 0 0
|
| 13 |
+
17.8610 -7.9480 24.8430 N 0 0 0 0 0
|
| 14 |
+
16.0220 -7.7060 23.5950 N 0 0 0 0 0
|
| 15 |
+
15.3600 -3.1730 27.8500 N 0 0 0 0 0
|
| 16 |
+
16.7320 -4.7190 28.6870 N 0 0 0 0 0
|
| 17 |
+
16.0550 -3.5960 28.8610 C 0 0 0 0 0
|
| 18 |
+
16.1060 -2.8990 30.0850 C 0 0 0 0 0
|
| 19 |
+
17.0520 -3.2260 31.0720 C 0 0 0 0 0
|
| 20 |
+
17.1080 -2.5440 32.2760 C 0 0 0 0 0
|
| 21 |
+
16.2160 -1.5070 32.5450 C 0 0 0 0 0
|
| 22 |
+
15.2550 -1.1490 31.5860 C 0 0 0 0 0
|
| 23 |
+
15.2130 -1.8420 30.3820 C 0 0 0 0 0
|
| 24 |
+
14.2640 -1.4530 29.4750 O 0 0 0 0 0
|
| 25 |
+
14.3110 -0.1430 31.7690 O 0 0 0 0 0
|
| 26 |
+
13.9530 0.8320 34.0290 C 0 0 0 0 0
|
| 27 |
+
12.6090 1.5620 34.0070 C 0 0 0 0 0
|
| 28 |
+
12.8220 3.0780 33.8490 C 0 0 0 0 0
|
| 29 |
+
13.9670 3.4040 32.8920 C 0 0 0 0 0
|
| 30 |
+
14.1680 2.2590 31.8920 C 0 0 0 0 0
|
| 31 |
+
14.6430 0.9610 32.6050 C 0 0 0 0 0
|
| 32 |
+
13.7090 -0.6540 34.4020 C 0 0 0 0 0
|
| 33 |
+
14.4144 -3.2837 25.2833 H 0 0 0 0 0
|
| 34 |
+
17.4888 -6.7876 27.1608 H 0 0 0 0 0
|
| 35 |
+
18.1190 -8.7459 24.2624 H 0 0 0 0 0
|
| 36 |
+
16.3203 -8.5093 23.0417 H 0 0 0 0 0
|
| 37 |
+
15.1520 -7.2247 23.3674 H 0 0 0 0 0
|
| 38 |
+
17.7580 -4.0352 30.8853 H 0 0 0 0 0
|
| 39 |
+
17.8557 -2.8203 33.0194 H 0 0 0 0 0
|
| 40 |
+
16.2644 -0.9763 33.4959 H 0 0 0 0 0
|
| 41 |
+
13.7511 -0.7286 29.8409 H 0 0 0 0 0
|
| 42 |
+
14.6181 1.2737 34.7711 H 0 0 0 0 0
|
| 43 |
+
12.0880 1.3734 34.9457 H 0 0 0 0 0
|
| 44 |
+
12.0214 1.1971 33.1646 H 0 0 0 0 0
|
| 45 |
+
13.0707 3.4890 34.8274 H 0 0 0 0 0
|
| 46 |
+
11.9070 3.5081 33.4416 H 0 0 0 0 0
|
| 47 |
+
14.8833 3.5392 33.4667 H 0 0 0 0 0
|
| 48 |
+
13.7249 4.3153 32.3452 H 0 0 0 0 0
|
| 49 |
+
14.9300 2.5575 31.1720 H 0 0 0 0 0
|
| 50 |
+
13.2160 2.0563 31.4014 H 0 0 0 0 0
|
| 51 |
+
15.7203 0.9853 32.7694 H 0 0 0 0 0
|
| 52 |
+
13.2423 -0.7085 35.3855 H 0 0 0 0 0
|
| 53 |
+
13.0524 -1.1101 33.6611 H 0 0 0 0 0
|
| 54 |
+
14.6614 -1.1837 34.4205 H 0 0 0 0 0
|
| 55 |
+
1 2 4 0 0 0
|
| 56 |
+
7 1 4 0 0 0
|
| 57 |
+
1 8 1 0 0 0
|
| 58 |
+
2 3 1 0 0 0
|
| 59 |
+
4 2 4 0 0 0
|
| 60 |
+
5 4 4 0 0 0
|
| 61 |
+
6 5 4 0 0 0
|
| 62 |
+
11 5 4 0 0 0
|
| 63 |
+
6 7 4 0 0 0
|
| 64 |
+
12 6 4 0 0 0
|
| 65 |
+
8 9 2 0 0 0
|
| 66 |
+
8 10 1 0 0 0
|
| 67 |
+
13 11 4 0 0 0
|
| 68 |
+
13 12 4 0 0 0
|
| 69 |
+
14 13 1 0 0 0
|
| 70 |
+
14 15 4 0 0 0
|
| 71 |
+
19 14 4 0 0 0
|
| 72 |
+
16 15 4 0 0 0
|
| 73 |
+
17 16 4 0 0 0
|
| 74 |
+
18 17 4 0 0 0
|
| 75 |
+
18 19 4 0 0 0
|
| 76 |
+
21 18 1 0 0 0
|
| 77 |
+
19 20 1 0 0 0
|
| 78 |
+
27 21 1 0 0 0
|
| 79 |
+
22 23 1 0 0 0
|
| 80 |
+
22 27 1 0 0 0
|
| 81 |
+
22 28 1 0 0 0
|
| 82 |
+
23 24 1 0 0 0
|
| 83 |
+
24 25 1 0 0 0
|
| 84 |
+
25 26 1 0 0 0
|
| 85 |
+
26 27 1 0 0 0
|
| 86 |
+
4 29 1 0 0 0
|
| 87 |
+
7 30 1 0 0 0
|
| 88 |
+
9 31 1 0 0 0
|
| 89 |
+
10 32 1 0 0 0
|
| 90 |
+
10 33 1 0 0 0
|
| 91 |
+
15 34 1 0 0 0
|
| 92 |
+
16 35 1 0 0 0
|
| 93 |
+
17 36 1 0 0 0
|
| 94 |
+
20 37 1 0 0 0
|
| 95 |
+
22 38 1 0 0 0
|
| 96 |
+
23 39 1 0 0 0
|
| 97 |
+
23 40 1 0 0 0
|
| 98 |
+
24 41 1 0 0 0
|
| 99 |
+
24 42 1 0 0 0
|
| 100 |
+
25 43 1 0 0 0
|
| 101 |
+
25 44 1 0 0 0
|
| 102 |
+
26 45 1 0 0 0
|
| 103 |
+
26 46 1 0 0 0
|
| 104 |
+
27 47 1 0 0 0
|
| 105 |
+
28 48 1 0 0 0
|
| 106 |
+
28 49 1 0 0 0
|
| 107 |
+
28 50 1 0 0 0
|
| 108 |
+
M END
|
| 109 |
+
$$$$
|
1o5f/1o5f_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o5f/1o5f_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1owh/1owh_ligand.mol2
ADDED
|
@@ -0,0 +1,106 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1owh_ligand
|
| 7 |
+
44 46 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N18 17.0260 19.5340 33.8170 N.pl3 1 239 -0.2720
|
| 14 |
+
2 C17 18.3420 19.7790 34.0210 C.cat 1 239 0.2364
|
| 15 |
+
3 N19 18.8990 20.9440 34.4160 N.pl3 1 239 -0.2720
|
| 16 |
+
4 C12 19.2400 18.6840 33.6740 C.ar 1 239 0.0279
|
| 17 |
+
5 C13 20.5630 18.5360 34.1950 C.ar 1 239 -0.0471
|
| 18 |
+
6 C3 21.4750 17.5390 33.8390 C.ar 1 239 -0.0152
|
| 19 |
+
7 C4 22.6920 17.4620 34.5200 C.ar 1 239 -0.0509
|
| 20 |
+
8 C5 23.5100 16.3800 34.1390 C.ar 1 239 -0.0428
|
| 21 |
+
9 C6 23.3010 15.4310 33.1170 C.ar 1 239 0.0560
|
| 22 |
+
10 C1 22.0280 15.5900 32.5470 C.ar 1 239 -0.0325
|
| 23 |
+
11 C2 21.0740 16.5880 32.8630 C.ar 1 239 -0.0116
|
| 24 |
+
12 C10 19.8070 16.5780 32.2680 C.ar 1 239 -0.0518
|
| 25 |
+
13 C11 18.9440 17.6150 32.6920 C.ar 1 239 -0.0544
|
| 26 |
+
14 C23 24.3060 14.4770 32.6780 C.2 1 239 0.2303
|
| 27 |
+
15 O35 25.1000 14.1030 33.5500 O.2 1 239 -0.3742
|
| 28 |
+
16 N24 24.4480 14.1640 31.3640 N.am 1 239 -0.2370
|
| 29 |
+
17 C25 25.3860 13.3270 30.7300 C.ar 1 239 0.0594
|
| 30 |
+
18 C30 25.9770 12.2390 31.4150 C.ar 1 239 -0.0471
|
| 31 |
+
19 C29 26.9420 11.4730 30.7230 C.ar 1 239 -0.0682
|
| 32 |
+
20 C28 27.1990 11.7810 29.3630 C.ar 1 239 -0.0133
|
| 33 |
+
21 C27 26.5550 12.8220 28.6630 C.ar 1 239 -0.0682
|
| 34 |
+
22 C26 25.7090 13.6600 29.4110 C.ar 1 239 -0.0471
|
| 35 |
+
23 C37 28.2610 10.9740 28.6540 C.3 1 239 -0.0082
|
| 36 |
+
24 N38 29.6080 11.4260 28.9550 N.4 1 239 0.2289
|
| 37 |
+
25 H1 16.7171 18.5993 33.5140 H 1 239 0.3181
|
| 38 |
+
26 H2 16.3339 20.2823 33.9648 H 1 239 0.3181
|
| 39 |
+
27 H3 19.9195 21.0115 34.5386 H 1 239 0.3181
|
| 40 |
+
28 H4 18.3034 21.7651 34.5947 H 1 239 0.3181
|
| 41 |
+
29 H5 20.8876 19.2618 34.9318 H 1 239 0.0626
|
| 42 |
+
30 H6 22.9837 18.1772 35.2805 H 1 239 0.0627
|
| 43 |
+
31 H7 24.4243 16.2608 34.7089 H 1 239 0.0652
|
| 44 |
+
32 H8 21.7453 14.8733 31.7845 H 1 239 0.0694
|
| 45 |
+
33 H9 19.5103 15.8330 31.5386 H 1 239 0.0636
|
| 46 |
+
34 H10 17.9549 17.6293 32.2487 H 1 239 0.0621
|
| 47 |
+
35 H11 23.7840 14.5944 30.7526 H 1 239 0.2230
|
| 48 |
+
36 H12 25.6991 12.0013 32.4354 H 1 239 0.0488
|
| 49 |
+
37 H13 27.4730 10.6692 31.2200 H 1 239 0.0522
|
| 50 |
+
38 H14 26.7049 12.9692 27.5995 H 1 239 0.0522
|
| 51 |
+
39 H15 25.3077 14.5631 28.9655 H 1 239 0.0488
|
| 52 |
+
40 H16 28.0977 11.0548 27.5692 H 1 239 0.0950
|
| 53 |
+
41 H17 28.1666 9.9221 28.9617 H 1 239 0.0950
|
| 54 |
+
42 H18 30.2731 10.8548 28.4575 H 1 239 0.2005
|
| 55 |
+
43 H19 29.7745 11.3494 29.9462 H 1 239 0.2005
|
| 56 |
+
44 H20 29.7114 12.3874 28.6702 H 1 239 0.2005
|
| 57 |
+
@<TRIPOS>BOND
|
| 58 |
+
1 1 2 ar
|
| 59 |
+
2 2 3 ar
|
| 60 |
+
3 2 4 1
|
| 61 |
+
4 4 5 ar
|
| 62 |
+
5 4 13 ar
|
| 63 |
+
6 5 6 ar
|
| 64 |
+
7 6 7 ar
|
| 65 |
+
8 6 11 ar
|
| 66 |
+
9 7 8 ar
|
| 67 |
+
10 8 9 ar
|
| 68 |
+
11 9 10 ar
|
| 69 |
+
12 9 14 1
|
| 70 |
+
13 10 11 ar
|
| 71 |
+
14 11 12 ar
|
| 72 |
+
15 12 13 ar
|
| 73 |
+
16 14 15 2
|
| 74 |
+
17 14 16 am
|
| 75 |
+
18 16 17 1
|
| 76 |
+
19 17 18 ar
|
| 77 |
+
20 17 22 ar
|
| 78 |
+
21 18 19 ar
|
| 79 |
+
22 19 20 ar
|
| 80 |
+
23 20 21 ar
|
| 81 |
+
24 20 23 1
|
| 82 |
+
25 21 22 ar
|
| 83 |
+
26 23 24 1
|
| 84 |
+
27 1 25 1
|
| 85 |
+
28 1 26 1
|
| 86 |
+
29 3 27 1
|
| 87 |
+
30 3 28 1
|
| 88 |
+
31 5 29 1
|
| 89 |
+
32 7 30 1
|
| 90 |
+
33 8 31 1
|
| 91 |
+
34 10 32 1
|
| 92 |
+
35 12 33 1
|
| 93 |
+
36 13 34 1
|
| 94 |
+
37 16 35 1
|
| 95 |
+
38 18 36 1
|
| 96 |
+
39 19 37 1
|
| 97 |
+
40 21 38 1
|
| 98 |
+
41 22 39 1
|
| 99 |
+
42 23 40 1
|
| 100 |
+
43 23 41 1
|
| 101 |
+
44 24 42 1
|
| 102 |
+
45 24 43 1
|
| 103 |
+
46 24 44 1
|
| 104 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 105 |
+
1 239 1
|
| 106 |
+
|
1owh/1owh_ligand.sdf
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1owh_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
43 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
17.0260 19.5340 33.8170 N 0 0 0 0 0
|
| 6 |
+
18.3420 19.7790 34.0210 C 0 0 0 0 0
|
| 7 |
+
18.8990 20.9440 34.4160 N 0 0 0 0 0
|
| 8 |
+
19.2400 18.6840 33.6740 C 0 0 0 0 0
|
| 9 |
+
20.5630 18.5360 34.1950 C 0 0 0 0 0
|
| 10 |
+
21.4750 17.5390 33.8390 C 0 0 0 0 0
|
| 11 |
+
22.6920 17.4620 34.5200 C 0 0 0 0 0
|
| 12 |
+
23.5100 16.3800 34.1390 C 0 0 0 0 0
|
| 13 |
+
23.3010 15.4310 33.1170 C 0 0 0 0 0
|
| 14 |
+
22.0280 15.5900 32.5470 C 0 0 0 0 0
|
| 15 |
+
21.0740 16.5880 32.8630 C 0 0 0 0 0
|
| 16 |
+
19.8070 16.5780 32.2680 C 0 0 0 0 0
|
| 17 |
+
18.9440 17.6150 32.6920 C 0 0 0 0 0
|
| 18 |
+
24.3060 14.4770 32.6780 C 0 0 0 0 0
|
| 19 |
+
25.1000 14.1030 33.5500 O 0 0 0 0 0
|
| 20 |
+
24.4480 14.1640 31.3640 N 0 0 0 0 0
|
| 21 |
+
25.3860 13.3270 30.7300 C 0 0 0 0 0
|
| 22 |
+
25.9770 12.2390 31.4150 C 0 0 0 0 0
|
| 23 |
+
26.9420 11.4730 30.7230 C 0 0 0 0 0
|
| 24 |
+
27.1990 11.7810 29.3630 C 0 0 0 0 0
|
| 25 |
+
26.5550 12.8220 28.6630 C 0 0 0 0 0
|
| 26 |
+
25.7090 13.6600 29.4110 C 0 0 0 0 0
|
| 27 |
+
28.2610 10.9740 28.6540 C 0 0 0 0 0
|
| 28 |
+
29.6080 11.4260 28.9550 N 0 3 0 0 0
|
| 29 |
+
16.3406 20.2751 33.9634 H 0 0 0 0 0
|
| 30 |
+
16.7201 18.6084 33.5169 H 0 0 0 0 0
|
| 31 |
+
19.9139 21.0339 34.4631 H 0 0 0 0 0
|
| 32 |
+
20.8894 19.2658 34.9359 H 0 0 0 0 0
|
| 33 |
+
22.9853 18.1812 35.2847 H 0 0 0 0 0
|
| 34 |
+
24.4294 16.2601 34.7121 H 0 0 0 0 0
|
| 35 |
+
21.7438 14.8693 31.7803 H 0 0 0 0 0
|
| 36 |
+
19.5086 15.8289 31.5346 H 0 0 0 0 0
|
| 37 |
+
17.9494 17.6294 32.2463 H 0 0 0 0 0
|
| 38 |
+
23.7707 14.6030 30.7404 H 0 0 0 0 0
|
| 39 |
+
25.6975 12.0000 32.4411 H 0 0 0 0 0
|
| 40 |
+
27.4760 10.6648 31.2227 H 0 0 0 0 0
|
| 41 |
+
26.7057 12.9700 27.5937 H 0 0 0 0 0
|
| 42 |
+
25.3055 14.5681 28.9631 H 0 0 0 0 0
|
| 43 |
+
28.1039 11.0859 27.5812 H 0 0 0 0 0
|
| 44 |
+
28.1735 9.9405 28.9893 H 0 0 0 0 0
|
| 45 |
+
30.2801 10.8474 28.4511 H 0 0 0 0 0
|
| 46 |
+
29.7113 12.3988 28.6664 H 0 0 0 0 0
|
| 47 |
+
29.7753 11.3481 29.9582 H 0 0 0 0 0
|
| 48 |
+
1 2 1 0 0 0
|
| 49 |
+
2 3 2 0 0 0
|
| 50 |
+
2 4 1 0 0 0
|
| 51 |
+
4 5 4 0 0 0
|
| 52 |
+
4 13 4 0 0 0
|
| 53 |
+
5 6 4 0 0 0
|
| 54 |
+
6 7 4 0 0 0
|
| 55 |
+
6 11 4 0 0 0
|
| 56 |
+
7 8 4 0 0 0
|
| 57 |
+
8 9 4 0 0 0
|
| 58 |
+
9 10 4 0 0 0
|
| 59 |
+
9 14 1 0 0 0
|
| 60 |
+
10 11 4 0 0 0
|
| 61 |
+
11 12 4 0 0 0
|
| 62 |
+
12 13 4 0 0 0
|
| 63 |
+
14 15 2 0 0 0
|
| 64 |
+
14 16 1 0 0 0
|
| 65 |
+
16 17 1 0 0 0
|
| 66 |
+
17 18 4 0 0 0
|
| 67 |
+
17 22 4 0 0 0
|
| 68 |
+
18 19 4 0 0 0
|
| 69 |
+
19 20 4 0 0 0
|
| 70 |
+
20 21 4 0 0 0
|
| 71 |
+
20 23 1 0 0 0
|
| 72 |
+
21 22 4 0 0 0
|
| 73 |
+
23 24 1 0 0 0
|
| 74 |
+
1 25 1 0 0 0
|
| 75 |
+
1 26 1 0 0 0
|
| 76 |
+
3 27 1 0 0 0
|
| 77 |
+
5 28 1 0 0 0
|
| 78 |
+
7 29 1 0 0 0
|
| 79 |
+
8 30 1 0 0 0
|
| 80 |
+
10 31 1 0 0 0
|
| 81 |
+
12 32 1 0 0 0
|
| 82 |
+
13 33 1 0 0 0
|
| 83 |
+
16 34 1 0 0 0
|
| 84 |
+
18 35 1 0 0 0
|
| 85 |
+
19 36 1 0 0 0
|
| 86 |
+
21 37 1 0 0 0
|
| 87 |
+
22 38 1 0 0 0
|
| 88 |
+
23 39 1 0 0 0
|
| 89 |
+
23 40 1 0 0 0
|
| 90 |
+
24 41 1 0 0 0
|
| 91 |
+
24 42 1 0 0 0
|
| 92 |
+
24 43 1 0 0 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
|
1owh/1owh_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1owh/1owh_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qng/1qng_ligand.mol2
ADDED
|
@@ -0,0 +1,415 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
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|
|
|
|
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|
|
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|
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|
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|
|
|
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|
|
|
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|
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|
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|
|
|
|
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|
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|
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|
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|
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|
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|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
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|
|
|
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|
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|
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|
|
|
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|
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|
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|
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|
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|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1qng_ligand
|
| 7 |
+
200 199 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 15.0980 50.7550 -20.1450 N.4 1 BMT 0.4374
|
| 14 |
+
2 CN 13.8800 51.5940 -20.5240 C.3 1 BMT -0.0054
|
| 15 |
+
3 CA 15.1420 49.9340 -18.9170 C.3 1 BMT 0.1302
|
| 16 |
+
4 C 14.2500 48.6950 -18.9770 C.2 1 BMT 0.2307
|
| 17 |
+
5 O 13.5230 48.4170 -19.9630 O.2 1 BMT -0.3906
|
| 18 |
+
6 CB 14.8370 50.7740 -17.5900 C.3 1 BMT 0.1202
|
| 19 |
+
7 OG1 13.4430 51.1250 -17.5760 O.3 1 BMT -0.3833
|
| 20 |
+
8 CG2 15.6950 52.0890 -17.4020 C.3 1 BMT -0.0037
|
| 21 |
+
9 CD1 17.2280 51.8420 -17.5030 C.3 1 BMT -0.0581
|
| 22 |
+
10 CD2 15.4230 52.8880 -16.1120 C.3 1 BMT -0.0312
|
| 23 |
+
11 CE 15.7170 52.1660 -14.7840 C.2 1 BMT -0.0986
|
| 24 |
+
12 CZ 14.6620 51.8310 -13.8890 C.2 1 BMT -0.1017
|
| 25 |
+
13 CH 14.9500 51.1150 -12.5740 C.3 1 BMT -0.0486
|
| 26 |
+
14 N 14.3590 47.8660 -17.9230 N.am 1 ABA -0.2609
|
| 27 |
+
15 CA 13.6250 46.6160 -17.8250 C.3 1 ABA 0.1310
|
| 28 |
+
16 C 12.6040 46.6810 -16.6830 C.2 1 ABA 0.2059
|
| 29 |
+
17 O 12.9260 46.2640 -15.5570 O.2 1 ABA -0.3942
|
| 30 |
+
18 CB 14.6520 45.4850 -17.6340 C.3 1 ABA -0.0152
|
| 31 |
+
19 CG 15.7160 45.3510 -18.7460 C.3 1 ABA -0.0610
|
| 32 |
+
20 N 11.3580 47.1910 -16.8390 N.am 1 SAR -0.2556
|
| 33 |
+
21 CA 10.4220 47.2060 -15.6890 C.3 1 SAR 0.1227
|
| 34 |
+
22 C 9.9230 48.6090 -15.3310 C.2 1 SAR 0.2032
|
| 35 |
+
23 O 8.7050 48.8090 -15.4680 O.2 1 SAR -0.3945
|
| 36 |
+
24 CN 10.7190 47.6020 -18.1460 C.3 1 SAR 0.0252
|
| 37 |
+
25 N 10.7480 49.5990 -14.8890 N.am 1 MLE -0.2531
|
| 38 |
+
26 CN 12.1990 49.3770 -14.5600 C.3 1 MLE 0.0254
|
| 39 |
+
27 CA 10.1950 50.9480 -14.7300 C.3 1 MLE 0.1336
|
| 40 |
+
28 CB 10.5560 51.3240 -13.2880 C.3 1 MLE -0.0099
|
| 41 |
+
29 CG 10.0850 52.6830 -12.7810 C.3 1 MLE -0.0425
|
| 42 |
+
30 CD1 8.6820 52.9630 -13.3040 C.3 1 MLE -0.0625
|
| 43 |
+
31 CD2 10.0970 52.6810 -11.2640 C.3 1 MLE -0.0625
|
| 44 |
+
32 C 10.7450 51.9230 -15.7650 C.2 1 MLE 0.2041
|
| 45 |
+
33 O 11.7030 52.6530 -15.5180 O.2 1 MLE -0.3944
|
| 46 |
+
34 N 10.1220 51.9110 -16.9340 N.am 1 VAL -0.2635
|
| 47 |
+
35 CA 10.5200 52.7760 -18.0310 C.3 1 VAL 0.1334
|
| 48 |
+
36 C 10.1530 54.2200 -17.7030 C.2 1 VAL 0.2064
|
| 49 |
+
37 O 8.9920 54.5200 -17.4450 O.2 1 VAL -0.3942
|
| 50 |
+
38 CB 9.8030 52.3660 -19.3410 C.3 1 VAL -0.0062
|
| 51 |
+
39 CG1 10.3510 53.1670 -20.5130 C.3 1 VAL -0.0584
|
| 52 |
+
40 CG2 9.9710 50.8780 -19.5840 C.3 1 VAL -0.0584
|
| 53 |
+
41 N 11.1430 55.1320 -17.6890 N.am 1 MLE -0.2529
|
| 54 |
+
42 CN 12.5600 54.9270 -18.1660 C.3 1 MLE 0.0254
|
| 55 |
+
43 CA 10.6400 56.4730 -17.3640 C.3 1 MLE 0.1336
|
| 56 |
+
44 CB 11.5460 56.9450 -16.2230 C.3 1 MLE -0.0099
|
| 57 |
+
45 CG 11.3710 56.1950 -14.8960 C.3 1 MLE -0.0425
|
| 58 |
+
46 CD1 12.3190 56.7730 -13.8510 C.3 1 MLE -0.0625
|
| 59 |
+
47 CD2 9.9290 56.3000 -14.4030 C.3 1 MLE -0.0625
|
| 60 |
+
48 C 10.6300 57.4270 -18.5560 C.2 1 MLE 0.2041
|
| 61 |
+
49 O 10.7860 57.0080 -19.6990 O.2 1 MLE -0.3944
|
| 62 |
+
50 N 10.4280 58.7110 -18.2840 N.am 1 ALA -0.2640
|
| 63 |
+
51 CA 10.3810 59.7150 -19.3440 C.3 1 ALA 0.1282
|
| 64 |
+
52 C 11.7430 59.8810 -20.0180 C.2 1 ALA 0.2036
|
| 65 |
+
53 O 12.7810 59.5870 -19.4250 O.2 1 ALA -0.3944
|
| 66 |
+
54 CB 9.9050 61.0500 -18.7790 C.3 1 ALA -0.0244
|
| 67 |
+
55 N 11.7390 60.3580 -21.2660 N.am 1 DAL -0.2640
|
| 68 |
+
56 CA 13.0010 60.6830 -21.9100 C.3 1 DAL 0.1284
|
| 69 |
+
57 CB 12.8560 61.9600 -22.7240 C.3 1 DAL -0.0244
|
| 70 |
+
58 C 13.4360 59.5400 -22.8150 C.2 1 DAL 0.2059
|
| 71 |
+
59 O 12.5720 58.8810 -23.3960 O.2 1 DAL -0.3942
|
| 72 |
+
60 N 14.7660 59.2340 -22.9800 N.am 1 MLE -0.2529
|
| 73 |
+
61 CN 15.8780 59.8110 -22.1360 C.3 1 MLE 0.0254
|
| 74 |
+
62 CA 15.0650 58.1070 -23.8780 C.3 1 MLE 0.1338
|
| 75 |
+
63 CB 15.7940 58.7590 -25.0590 C.3 1 MLE -0.0099
|
| 76 |
+
64 CG 15.0430 59.7580 -25.9420 C.3 1 MLE -0.0425
|
| 77 |
+
65 CD1 16.0060 60.3570 -26.9580 C.3 1 MLE -0.0625
|
| 78 |
+
66 CD2 13.8850 59.0740 -26.6610 C.3 1 MLE -0.0625
|
| 79 |
+
67 C 15.9250 57.0390 -23.1940 C.2 1 MLE 0.2064
|
| 80 |
+
68 O 17.1340 56.9840 -23.4070 O.2 1 MLE -0.3942
|
| 81 |
+
69 N 15.3140 56.1770 -22.3600 N.am 1 MLE -0.2540
|
| 82 |
+
70 CN 13.8280 56.1490 -22.0610 C.3 1 MLE 0.0255
|
| 83 |
+
71 CA 16.2140 55.1930 -21.7480 C.3 1 MLE 0.1178
|
| 84 |
+
72 CB 16.0040 55.3790 -20.2420 C.3 1 MLE -0.0110
|
| 85 |
+
73 CG 16.3160 56.7510 -19.6350 C.3 1 MLE -0.0425
|
| 86 |
+
74 CD1 16.1000 56.6840 -18.1220 C.3 1 MLE -0.0624
|
| 87 |
+
75 CD2 17.7470 57.1730 -19.9480 C.3 1 MLE -0.0624
|
| 88 |
+
76 C 15.8980 53.7760 -22.2060 C.2 1 MLE 0.1332
|
| 89 |
+
77 O 14.8740 53.5480 -22.8550 O.2 1 MLE -0.3889
|
| 90 |
+
78 CN 16.7780 52.7950 -21.8640 C.3 1 MVA 0.0323
|
| 91 |
+
79 CA 18.1030 53.0450 -21.1830 C.3 1 MVA -0.0463
|
| 92 |
+
80 CB 16.3510 51.4380 -22.2270 C.3 1 MVA -0.0321
|
| 93 |
+
81 CG1 17.2920 50.7600 -23.3060 C.3 1 MVA -0.0444
|
| 94 |
+
82 CG2 16.6110 49.4580 -23.7430 C.3 1 MVA -0.0625
|
| 95 |
+
83 C 17.4310 51.5660 -24.6010 C.3 1 MVA -0.0625
|
| 96 |
+
84 O 16.2490 50.6280 -20.9030 O.3 1 MVA -0.1598
|
| 97 |
+
85 OXT 17.2160 49.9020 -20.5610 O.3 1 MVA -0.2107
|
| 98 |
+
86 H1 15.4796 51.5534 -19.6624 H 1 BMT 0.2448
|
| 99 |
+
87 H2 14.0753 52.1164 -21.4721 H 1 BMT 0.0790
|
| 100 |
+
88 H3 13.6825 52.3321 -19.7327 H 1 BMT 0.0790
|
| 101 |
+
89 H4 13.0047 50.9380 -20.6404 H 1 BMT 0.0790
|
| 102 |
+
90 H5 16.1770 49.5717 -18.8305 H 1 BMT 0.1139
|
| 103 |
+
91 H6 15.0459 50.1195 -16.7310 H 1 BMT 0.0681
|
| 104 |
+
92 H7 13.2513 51.6246 -16.7911 H 1 BMT 0.2103
|
| 105 |
+
93 H8 15.4179 52.7445 -18.2407 H 1 BMT 0.0346
|
| 106 |
+
94 H9 17.7626 52.7932 -17.3637 H 1 BMT 0.0235
|
| 107 |
+
95 H10 17.4683 51.4281 -18.4934 H 1 BMT 0.0235
|
| 108 |
+
96 H11 17.5369 51.1302 -16.7233 H 1 BMT 0.0235
|
| 109 |
+
97 H12 14.3598 53.1702 -16.1111 H 1 BMT 0.0391
|
| 110 |
+
98 H13 16.0433 53.7958 -16.1437 H 1 BMT 0.0391
|
| 111 |
+
99 H14 16.7434 51.9088 -14.5267 H 1 BMT 0.0450
|
| 112 |
+
100 H15 13.6360 52.0894 -14.1468 H 1 BMT 0.0447
|
| 113 |
+
101 H16 14.0069 50.9494 -12.0325 H 1 BMT 0.0353
|
| 114 |
+
102 H17 15.6219 51.7325 -11.9598 H 1 BMT 0.0353
|
| 115 |
+
103 H18 15.4288 50.1466 -12.7810 H 1 BMT 0.0353
|
| 116 |
+
104 H19 14.9715 48.1211 -17.1749 H 1 ABA 0.1884
|
| 117 |
+
105 H20 13.0793 46.4431 -18.7643 H 1 ABA 0.0800
|
| 118 |
+
106 H21 14.1013 44.5345 -17.5771 H 1 ABA 0.0310
|
| 119 |
+
107 H22 15.1769 45.6621 -16.6837 H 1 ABA 0.0310
|
| 120 |
+
108 H23 16.3924 44.5169 -18.5076 H 1 ABA 0.0232
|
| 121 |
+
109 H24 16.2945 46.2841 -18.8144 H 1 ABA 0.0232
|
| 122 |
+
110 H25 15.2188 45.1565 -19.7077 H 1 ABA 0.0232
|
| 123 |
+
111 H26 10.9381 46.7853 -14.8134 H 1 SAR 0.0765
|
| 124 |
+
112 H27 9.5528 46.5796 -15.9383 H 1 SAR 0.0765
|
| 125 |
+
113 H28 11.4705 47.5668 -18.9485 H 1 SAR 0.0488
|
| 126 |
+
114 H29 10.3261 48.6255 -18.0562 H 1 SAR 0.0488
|
| 127 |
+
115 H30 9.8956 46.9127 -18.3843 H 1 SAR 0.0488
|
| 128 |
+
116 H31 12.4562 48.3211 -14.7303 H 1 MLE 0.0488
|
| 129 |
+
117 H32 12.3792 49.6327 -13.5054 H 1 MLE 0.0488
|
| 130 |
+
118 H33 12.8227 50.0147 -15.2037 H 1 MLE 0.0488
|
| 131 |
+
119 H34 9.1010 50.9180 -14.8404 H 1 MLE 0.0802
|
| 132 |
+
120 H35 11.6527 51.3025 -13.2055 H 1 MLE 0.0315
|
| 133 |
+
121 H36 10.1236 50.5573 -12.6284 H 1 MLE 0.0315
|
| 134 |
+
122 H37 10.7674 53.4647 -13.1460 H 1 MLE 0.0298
|
| 135 |
+
123 H38 8.3431 53.9433 -12.9378 H 1 MLE 0.0232
|
| 136 |
+
124 H39 7.9951 52.1812 -12.9479 H 1 MLE 0.0232
|
| 137 |
+
125 H40 8.6946 52.9668 -14.4039 H 1 MLE 0.0232
|
| 138 |
+
126 H41 11.1169 52.4775 -10.9057 H 1 MLE 0.0232
|
| 139 |
+
127 H42 9.4156 51.9013 -10.8929 H 1 MLE 0.0232
|
| 140 |
+
128 H43 9.7673 53.6628 -10.8934 H 1 MLE 0.0232
|
| 141 |
+
129 H44 9.3525 51.2860 -17.0656 H 1 VAL 0.1883
|
| 142 |
+
130 H45 11.6079 52.6977 -18.1737 H 1 VAL 0.0803
|
| 143 |
+
131 H46 8.7300 52.5852 -19.2385 H 1 VAL 0.0343
|
| 144 |
+
132 H47 9.8339 52.8665 -21.4362 H 1 VAL 0.0234
|
| 145 |
+
133 H48 11.4289 52.9739 -20.6171 H 1 VAL 0.0234
|
| 146 |
+
134 H49 10.1863 54.2396 -20.3331 H 1 VAL 0.0234
|
| 147 |
+
135 H50 9.5691 50.3188 -18.7263 H 1 VAL 0.0234
|
| 148 |
+
136 H51 11.0390 50.6446 -19.7059 H 1 VAL 0.0234
|
| 149 |
+
137 H52 9.4267 50.5916 -20.4960 H 1 VAL 0.0234
|
| 150 |
+
138 H53 12.7329 53.8568 -18.3525 H 1 MLE 0.0488
|
| 151 |
+
139 H54 13.2610 55.2830 -17.3967 H 1 MLE 0.0488
|
| 152 |
+
140 H55 12.7190 55.4917 -19.0965 H 1 MLE 0.0488
|
| 153 |
+
141 H56 9.6060 56.3925 -16.9974 H 1 MLE 0.0802
|
| 154 |
+
142 H57 11.3381 58.0099 -16.0418 H 1 MLE 0.0315
|
| 155 |
+
143 H58 12.5906 56.8251 -16.5462 H 1 MLE 0.0315
|
| 156 |
+
144 H59 11.6153 55.1340 -15.0530 H 1 MLE 0.0298
|
| 157 |
+
145 H60 12.1909 56.2331 -12.9012 H 1 MLE 0.0232
|
| 158 |
+
146 H61 12.0928 57.8389 -13.7003 H 1 MLE 0.0232
|
| 159 |
+
147 H62 13.3573 56.6640 -14.1975 H 1 MLE 0.0232
|
| 160 |
+
148 H63 9.2509 55.8815 -15.1613 H 1 MLE 0.0232
|
| 161 |
+
149 H64 9.6770 57.3565 -14.2289 H 1 MLE 0.0232
|
| 162 |
+
150 H65 9.8207 55.7376 -13.4639 H 1 MLE 0.0232
|
| 163 |
+
151 H66 10.3055 58.9966 -17.3335 H 1 ALA 0.1883
|
| 164 |
+
152 H67 9.6596 59.3805 -20.1040 H 1 ALA 0.0797
|
| 165 |
+
153 H68 9.8731 61.7985 -19.5844 H 1 ALA 0.0277
|
| 166 |
+
154 H69 10.5997 61.3848 -17.9946 H 1 ALA 0.0277
|
| 167 |
+
155 H70 8.8990 60.9292 -18.3508 H 1 ALA 0.0277
|
| 168 |
+
156 H71 10.8755 60.4903 -21.7527 H 1 DAL 0.1883
|
| 169 |
+
157 H72 13.7672 60.8373 -21.1360 H 1 DAL 0.0797
|
| 170 |
+
158 H73 13.8152 62.1977 -23.2072 H 1 DAL 0.0277
|
| 171 |
+
159 H74 12.5651 62.7872 -22.0598 H 1 DAL 0.0277
|
| 172 |
+
160 H75 12.0829 61.8185 -23.4936 H 1 DAL 0.0277
|
| 173 |
+
161 H76 15.4850 60.6395 -21.5284 H 1 MLE 0.0488
|
| 174 |
+
162 H77 16.6793 60.1844 -22.7906 H 1 MLE 0.0488
|
| 175 |
+
163 H78 16.2794 59.0294 -21.4743 H 1 MLE 0.0488
|
| 176 |
+
164 H79 14.1311 57.6379 -24.2211 H 1 MLE 0.0802
|
| 177 |
+
165 H80 16.1357 57.9446 -25.7147 H 1 MLE 0.0315
|
| 178 |
+
166 H81 16.6658 59.2876 -24.6460 H 1 MLE 0.0315
|
| 179 |
+
167 H82 14.6417 60.5631 -25.3090 H 1 MLE 0.0298
|
| 180 |
+
168 H83 15.4680 61.0755 -27.5938 H 1 MLE 0.0232
|
| 181 |
+
169 H84 16.4242 59.5550 -27.5840 H 1 MLE 0.0232
|
| 182 |
+
170 H85 16.8214 60.8733 -26.4303 H 1 MLE 0.0232
|
| 183 |
+
171 H86 13.1953 58.6447 -25.9194 H 1 MLE 0.0232
|
| 184 |
+
172 H87 14.2755 58.2727 -27.3054 H 1 MLE 0.0232
|
| 185 |
+
173 H88 13.3489 59.8112 -27.2767 H 1 MLE 0.0232
|
| 186 |
+
174 H89 13.3281 56.9602 -22.6106 H 1 MLE 0.0488
|
| 187 |
+
175 H90 13.6686 56.2852 -20.9812 H 1 MLE 0.0488
|
| 188 |
+
176 H91 13.4091 55.1814 -22.3743 H 1 MLE 0.0488
|
| 189 |
+
177 H92 17.2573 55.4199 -22.0124 H 1 MLE 0.0793
|
| 190 |
+
178 H93 16.6406 54.6426 -19.7298 H 1 MLE 0.0315
|
| 191 |
+
179 H94 14.9470 55.1605 -20.0299 H 1 MLE 0.0315
|
| 192 |
+
180 H95 15.6285 57.4953 -20.0632 H 1 MLE 0.0298
|
| 193 |
+
181 H96 16.3215 57.6649 -17.6762 H 1 MLE 0.0232
|
| 194 |
+
182 H97 16.7687 55.9253 -17.6894 H 1 MLE 0.0232
|
| 195 |
+
183 H98 15.0545 56.4138 -17.9125 H 1 MLE 0.0232
|
| 196 |
+
184 H99 17.8863 57.2165 -21.0383 H 1 MLE 0.0232
|
| 197 |
+
185 H100 18.4473 56.4419 -19.5178 H 1 MLE 0.0232
|
| 198 |
+
186 H101 17.9400 58.1651 -19.5139 H 1 MLE 0.0232
|
| 199 |
+
187 H102 16.3053 52.7020 -20.8751 H 1 MVA 0.0528
|
| 200 |
+
188 H103 18.6179 52.0868 -21.0198 H 1 MVA 0.0257
|
| 201 |
+
189 H104 17.9305 53.5380 -20.2149 H 1 MVA 0.0257
|
| 202 |
+
190 H105 18.7255 53.6922 -21.8183 H 1 MVA 0.0257
|
| 203 |
+
191 H106 15.3306 51.4890 -22.6346 H 1 MVA 0.0295
|
| 204 |
+
192 H107 16.3529 50.8157 -21.3200 H 1 MVA 0.0295
|
| 205 |
+
193 H108 18.2830 50.5718 -22.8672 H 1 MVA 0.0297
|
| 206 |
+
194 H109 17.2342 48.9530 -24.4957 H 1 MVA 0.0232
|
| 207 |
+
195 H110 15.6261 49.6868 -24.1762 H 1 MVA 0.0232
|
| 208 |
+
196 H111 16.4840 48.7999 -22.8708 H 1 MVA 0.0232
|
| 209 |
+
197 H112 17.9157 52.5291 -24.3832 H 1 MVA 0.0232
|
| 210 |
+
198 H113 16.4341 51.7460 -25.0297 H 1 MVA 0.0232
|
| 211 |
+
199 H114 18.0431 51.0019 -25.3201 H 1 MVA 0.0232
|
| 212 |
+
200 H115 17.5540 50.2000 -19.7246 H 1 MVA 0.2585
|
| 213 |
+
@<TRIPOS>BOND
|
| 214 |
+
1 1 2 1
|
| 215 |
+
2 1 3 1
|
| 216 |
+
3 1 84 1
|
| 217 |
+
4 3 4 1
|
| 218 |
+
5 3 6 1
|
| 219 |
+
6 4 5 2
|
| 220 |
+
7 4 14 am
|
| 221 |
+
8 6 7 1
|
| 222 |
+
9 6 8 1
|
| 223 |
+
10 8 9 1
|
| 224 |
+
11 8 10 1
|
| 225 |
+
12 10 11 1
|
| 226 |
+
13 11 12 2
|
| 227 |
+
14 12 13 1
|
| 228 |
+
15 14 15 1
|
| 229 |
+
16 15 16 1
|
| 230 |
+
17 15 18 1
|
| 231 |
+
18 16 17 2
|
| 232 |
+
19 16 20 am
|
| 233 |
+
20 18 19 1
|
| 234 |
+
21 20 21 1
|
| 235 |
+
22 20 24 1
|
| 236 |
+
23 21 22 1
|
| 237 |
+
24 22 23 2
|
| 238 |
+
25 22 25 am
|
| 239 |
+
26 25 26 1
|
| 240 |
+
27 25 27 1
|
| 241 |
+
28 27 28 1
|
| 242 |
+
29 27 32 1
|
| 243 |
+
30 28 29 1
|
| 244 |
+
31 29 30 1
|
| 245 |
+
32 29 31 1
|
| 246 |
+
33 32 33 2
|
| 247 |
+
34 32 34 am
|
| 248 |
+
35 34 35 1
|
| 249 |
+
36 35 36 1
|
| 250 |
+
37 35 38 1
|
| 251 |
+
38 36 37 2
|
| 252 |
+
39 36 41 am
|
| 253 |
+
40 38 39 1
|
| 254 |
+
41 38 40 1
|
| 255 |
+
42 41 42 1
|
| 256 |
+
43 41 43 1
|
| 257 |
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44 43 44 1
|
| 258 |
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45 43 48 1
|
| 259 |
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46 44 45 1
|
| 260 |
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47 45 46 1
|
| 261 |
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48 45 47 1
|
| 262 |
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49 48 49 2
|
| 263 |
+
50 48 50 am
|
| 264 |
+
51 50 51 1
|
| 265 |
+
52 51 52 1
|
| 266 |
+
53 51 54 1
|
| 267 |
+
54 52 53 2
|
| 268 |
+
55 52 55 am
|
| 269 |
+
56 55 56 1
|
| 270 |
+
57 56 57 1
|
| 271 |
+
58 56 58 1
|
| 272 |
+
59 58 59 2
|
| 273 |
+
60 58 60 am
|
| 274 |
+
61 60 61 1
|
| 275 |
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62 60 62 1
|
| 276 |
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63 62 63 1
|
| 277 |
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64 62 67 1
|
| 278 |
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|
| 279 |
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|
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|
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68 67 68 2
|
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69 67 69 am
|
| 283 |
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|
| 284 |
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|
| 285 |
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
| 356 |
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|
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|
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145 46 146 1
|
| 359 |
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146 46 147 1
|
| 360 |
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147 47 148 1
|
| 361 |
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148 47 149 1
|
| 362 |
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149 47 150 1
|
| 363 |
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|
| 364 |
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151 51 152 1
|
| 365 |
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152 54 153 1
|
| 366 |
+
153 54 154 1
|
| 367 |
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154 54 155 1
|
| 368 |
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155 55 156 1
|
| 369 |
+
156 56 157 1
|
| 370 |
+
157 57 158 1
|
| 371 |
+
158 57 159 1
|
| 372 |
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159 57 160 1
|
| 373 |
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160 61 161 1
|
| 374 |
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161 61 162 1
|
| 375 |
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162 61 163 1
|
| 376 |
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163 62 164 1
|
| 377 |
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164 63 165 1
|
| 378 |
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165 63 166 1
|
| 379 |
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166 64 167 1
|
| 380 |
+
167 65 168 1
|
| 381 |
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168 65 169 1
|
| 382 |
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169 65 170 1
|
| 383 |
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170 66 171 1
|
| 384 |
+
171 66 172 1
|
| 385 |
+
172 66 173 1
|
| 386 |
+
173 70 174 1
|
| 387 |
+
174 70 175 1
|
| 388 |
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175 70 176 1
|
| 389 |
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176 71 177 1
|
| 390 |
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177 72 178 1
|
| 391 |
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178 72 179 1
|
| 392 |
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179 73 180 1
|
| 393 |
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180 74 181 1
|
| 394 |
+
181 74 182 1
|
| 395 |
+
182 74 183 1
|
| 396 |
+
183 75 184 1
|
| 397 |
+
184 75 185 1
|
| 398 |
+
185 75 186 1
|
| 399 |
+
186 78 187 1
|
| 400 |
+
187 79 188 1
|
| 401 |
+
188 79 189 1
|
| 402 |
+
189 79 190 1
|
| 403 |
+
190 80 191 1
|
| 404 |
+
191 80 192 1
|
| 405 |
+
192 81 193 1
|
| 406 |
+
193 82 194 1
|
| 407 |
+
194 82 195 1
|
| 408 |
+
195 82 196 1
|
| 409 |
+
196 83 197 1
|
| 410 |
+
197 83 198 1
|
| 411 |
+
198 83 199 1
|
| 412 |
+
199 85 200 1
|
| 413 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 414 |
+
1 BMT 1
|
| 415 |
+
|
1qng/1qng_ligand.sdf
ADDED
|
@@ -0,0 +1,405 @@
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|
| 1 |
+
1qng_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
200199 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.0980 50.7550 -20.1450 N 0 3 0 0 0
|
| 6 |
+
13.8800 51.5940 -20.5240 C 0 0 0 0 0
|
| 7 |
+
15.1420 49.9340 -18.9170 C 0 0 0 0 0
|
| 8 |
+
14.2500 48.6950 -18.9770 C 0 0 0 0 0
|
| 9 |
+
13.5230 48.4170 -19.9630 O 0 0 0 0 0
|
| 10 |
+
14.8370 50.7740 -17.5900 C 0 0 0 0 0
|
| 11 |
+
13.4430 51.1250 -17.5760 O 0 0 0 0 0
|
| 12 |
+
15.6950 52.0890 -17.4020 C 0 0 0 0 0
|
| 13 |
+
17.2280 51.8420 -17.5030 C 0 0 0 0 0
|
| 14 |
+
15.4230 52.8880 -16.1120 C 0 0 0 0 0
|
| 15 |
+
15.7170 52.1660 -14.7840 C 0 0 0 0 0
|
| 16 |
+
14.6620 51.8310 -13.8890 C 0 0 0 0 0
|
| 17 |
+
14.9500 51.1150 -12.5740 C 0 0 0 0 0
|
| 18 |
+
14.3590 47.8660 -17.9230 N 0 0 0 0 0
|
| 19 |
+
13.6250 46.6160 -17.8250 C 0 0 0 0 0
|
| 20 |
+
12.6040 46.6810 -16.6830 C 0 0 0 0 0
|
| 21 |
+
12.9260 46.2640 -15.5570 O 0 0 0 0 0
|
| 22 |
+
14.6520 45.4850 -17.6340 C 0 0 0 0 0
|
| 23 |
+
15.7160 45.3510 -18.7460 C 0 0 0 0 0
|
| 24 |
+
11.3580 47.1910 -16.8390 N 0 0 0 0 0
|
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|
| 334 |
+
38131 1 0 0 0
|
| 335 |
+
39132 1 0 0 0
|
| 336 |
+
39133 1 0 0 0
|
| 337 |
+
39134 1 0 0 0
|
| 338 |
+
40135 1 0 0 0
|
| 339 |
+
40136 1 0 0 0
|
| 340 |
+
40137 1 0 0 0
|
| 341 |
+
42138 1 0 0 0
|
| 342 |
+
42139 1 0 0 0
|
| 343 |
+
42140 1 0 0 0
|
| 344 |
+
43141 1 0 0 0
|
| 345 |
+
44142 1 0 0 0
|
| 346 |
+
44143 1 0 0 0
|
| 347 |
+
45144 1 0 0 0
|
| 348 |
+
46145 1 0 0 0
|
| 349 |
+
46146 1 0 0 0
|
| 350 |
+
46147 1 0 0 0
|
| 351 |
+
47148 1 0 0 0
|
| 352 |
+
47149 1 0 0 0
|
| 353 |
+
47150 1 0 0 0
|
| 354 |
+
50151 1 0 0 0
|
| 355 |
+
51152 1 0 0 0
|
| 356 |
+
54153 1 0 0 0
|
| 357 |
+
54154 1 0 0 0
|
| 358 |
+
54155 1 0 0 0
|
| 359 |
+
55156 1 0 0 0
|
| 360 |
+
56157 1 0 0 0
|
| 361 |
+
57158 1 0 0 0
|
| 362 |
+
57159 1 0 0 0
|
| 363 |
+
57160 1 0 0 0
|
| 364 |
+
61161 1 0 0 0
|
| 365 |
+
61162 1 0 0 0
|
| 366 |
+
61163 1 0 0 0
|
| 367 |
+
62164 1 0 0 0
|
| 368 |
+
63165 1 0 0 0
|
| 369 |
+
63166 1 0 0 0
|
| 370 |
+
64167 1 0 0 0
|
| 371 |
+
65168 1 0 0 0
|
| 372 |
+
65169 1 0 0 0
|
| 373 |
+
65170 1 0 0 0
|
| 374 |
+
66171 1 0 0 0
|
| 375 |
+
66172 1 0 0 0
|
| 376 |
+
66173 1 0 0 0
|
| 377 |
+
70174 1 0 0 0
|
| 378 |
+
70175 1 0 0 0
|
| 379 |
+
70176 1 0 0 0
|
| 380 |
+
71177 1 0 0 0
|
| 381 |
+
72178 1 0 0 0
|
| 382 |
+
72179 1 0 0 0
|
| 383 |
+
73180 1 0 0 0
|
| 384 |
+
74181 1 0 0 0
|
| 385 |
+
74182 1 0 0 0
|
| 386 |
+
74183 1 0 0 0
|
| 387 |
+
75184 1 0 0 0
|
| 388 |
+
75185 1 0 0 0
|
| 389 |
+
75186 1 0 0 0
|
| 390 |
+
78187 1 0 0 0
|
| 391 |
+
79188 1 0 0 0
|
| 392 |
+
79189 1 0 0 0
|
| 393 |
+
79190 1 0 0 0
|
| 394 |
+
80191 1 0 0 0
|
| 395 |
+
80192 1 0 0 0
|
| 396 |
+
81193 1 0 0 0
|
| 397 |
+
82194 1 0 0 0
|
| 398 |
+
82195 1 0 0 0
|
| 399 |
+
82196 1 0 0 0
|
| 400 |
+
83197 1 0 0 0
|
| 401 |
+
83198 1 0 0 0
|
| 402 |
+
83199 1 0 0 0
|
| 403 |
+
85200 1 0 0 0
|
| 404 |
+
M END
|
| 405 |
+
$$$$
|
1qng/1qng_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qng/1qng_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1sqb/1sqb_ligand.mol2
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1sqb_ligand
|
| 7 |
+
47 49 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 H 73.1010 52.1851 160.5192 H 1 AZO 0.0691
|
| 14 |
+
2 H 71.0207 52.7649 159.2888 H 1 AZO 0.0559
|
| 15 |
+
3 H 69.4206 54.4390 160.1695 H 1 AZO 0.0663
|
| 16 |
+
4 H 69.8003 55.5335 162.3697 H 1 AZO 0.0583
|
| 17 |
+
5 H 71.8319 56.3533 166.2675 H 1 AZO 0.0636
|
| 18 |
+
6 H 68.6734 52.5828 165.9137 H 1 AZO 0.1061
|
| 19 |
+
7 H 69.8662 53.9036 169.8563 H 1 AZO 0.0536
|
| 20 |
+
8 H 68.2379 53.7218 171.7218 H 1 AZO 0.0537
|
| 21 |
+
9 H 66.9051 55.6840 172.4239 H 1 AZO 0.0518
|
| 22 |
+
10 H 67.1410 57.8772 171.2899 H 1 AZO 0.0528
|
| 23 |
+
11 H 65.1263 57.7748 166.5651 H 1 AZO 0.0574
|
| 24 |
+
12 H 66.4855 58.6956 165.8363 H 1 AZO 0.0574
|
| 25 |
+
13 H 65.4152 59.4810 167.0463 H 1 AZO 0.0574
|
| 26 |
+
14 H 70.0128 60.3850 169.1665 H 1 AZO 0.1282
|
| 27 |
+
15 H 72.2312 59.3196 171.7607 H 1 AZO 0.0602
|
| 28 |
+
16 H 71.1303 60.6717 171.3288 H 1 AZO 0.0602
|
| 29 |
+
17 H 72.2286 59.9767 170.0889 H 1 AZO 0.0602
|
| 30 |
+
18 N1 74.8120 52.9000 163.4520 N.1 1 AZO -0.3380
|
| 31 |
+
19 C1 73.8690 53.1850 162.8790 C.1 1 AZO 0.0926
|
| 32 |
+
20 C2 72.6690 53.5090 162.1730 C.ar 1 AZO 0.1297
|
| 33 |
+
21 C3 72.4060 52.9050 160.9360 C.ar 1 AZO -0.0337
|
| 34 |
+
22 C4 71.2270 53.2440 160.2390 C.ar 1 AZO -0.0604
|
| 35 |
+
23 C5 70.3050 54.1930 160.7460 C.ar 1 AZO -0.0602
|
| 36 |
+
24 C6 70.5200 54.8200 161.9850 C.ar 1 AZO -0.0149
|
| 37 |
+
25 C7 71.6880 54.5100 162.7270 C.ar 1 AZO 0.1600
|
| 38 |
+
26 O1 71.8990 55.0640 163.9710 O.3 1 AZO -0.2240
|
| 39 |
+
27 C8 71.0620 54.7580 165.0250 C.ar 1 AZO 0.2005
|
| 40 |
+
28 C9 71.1060 55.5540 166.1720 C.ar 1 AZO 0.0560
|
| 41 |
+
29 C10 70.1860 55.2910 167.1960 C.ar 1 AZO 0.1966
|
| 42 |
+
30 N3 69.3380 54.2220 167.0750 N.ar 1 AZO -0.2504
|
| 43 |
+
31 C11 69.3440 53.4320 165.9780 C.ar 1 AZO 0.0665
|
| 44 |
+
32 N2 70.1890 53.7070 164.9650 N.ar 1 AZO -0.2499
|
| 45 |
+
33 O2 70.2280 56.0870 168.3290 O.3 1 AZO -0.2359
|
| 46 |
+
34 C12 69.3540 55.9640 169.3850 C.ar 1 AZO 0.1234
|
| 47 |
+
35 C13 69.2500 54.7550 170.1220 C.ar 1 AZO -0.0330
|
| 48 |
+
36 C14 68.3500 54.6620 171.1940 C.ar 1 AZO -0.0756
|
| 49 |
+
37 C15 67.5910 55.7800 171.5900 C.ar 1 AZO -0.0786
|
| 50 |
+
38 C16 67.7000 57.0210 170.9300 C.ar 1 AZO -0.0703
|
| 51 |
+
39 C17 68.5330 57.1480 169.8060 C.ar 1 AZO 0.0089
|
| 52 |
+
40 C18 68.7050 58.4960 169.1480 C.2 1 AZO 0.0802
|
| 53 |
+
41 C19 67.8550 58.9390 168.2230 C.2 1 AZO 0.2388
|
| 54 |
+
42 O3 67.9810 60.0560 167.7100 O.2 1 AZO -0.3767
|
| 55 |
+
43 O4 66.7570 58.0960 167.7990 O.3 1 AZO -0.2865
|
| 56 |
+
44 C20 65.8970 58.5370 166.7520 C.3 1 AZO 0.0638
|
| 57 |
+
45 C21 69.8280 59.3980 169.5880 C.2 1 AZO 0.0937
|
| 58 |
+
46 O5 70.6100 58.8230 170.6030 O.3 1 AZO -0.3043
|
| 59 |
+
47 C22 71.6040 59.7480 170.9650 C.3 1 AZO 0.0692
|
| 60 |
+
@<TRIPOS>BOND
|
| 61 |
+
1 21 1 1
|
| 62 |
+
2 22 2 1
|
| 63 |
+
3 23 3 1
|
| 64 |
+
4 24 4 1
|
| 65 |
+
5 28 5 1
|
| 66 |
+
6 31 6 1
|
| 67 |
+
7 35 7 1
|
| 68 |
+
8 36 8 1
|
| 69 |
+
9 37 9 1
|
| 70 |
+
10 38 10 1
|
| 71 |
+
11 44 11 1
|
| 72 |
+
12 44 12 1
|
| 73 |
+
13 44 13 1
|
| 74 |
+
14 45 14 1
|
| 75 |
+
15 47 15 1
|
| 76 |
+
16 47 16 1
|
| 77 |
+
17 47 17 1
|
| 78 |
+
18 19 18 3
|
| 79 |
+
19 20 19 1
|
| 80 |
+
20 20 21 ar
|
| 81 |
+
21 25 20 ar
|
| 82 |
+
22 21 22 ar
|
| 83 |
+
23 23 22 ar
|
| 84 |
+
24 24 23 ar
|
| 85 |
+
25 25 24 ar
|
| 86 |
+
26 26 25 1
|
| 87 |
+
27 27 26 1
|
| 88 |
+
28 28 27 ar
|
| 89 |
+
29 27 32 ar
|
| 90 |
+
30 29 28 ar
|
| 91 |
+
31 29 30 ar
|
| 92 |
+
32 33 29 1
|
| 93 |
+
33 30 31 ar
|
| 94 |
+
34 31 32 ar
|
| 95 |
+
35 34 33 1
|
| 96 |
+
36 34 35 ar
|
| 97 |
+
37 39 34 ar
|
| 98 |
+
38 35 36 ar
|
| 99 |
+
39 37 36 ar
|
| 100 |
+
40 38 37 ar
|
| 101 |
+
41 39 38 ar
|
| 102 |
+
42 40 39 1
|
| 103 |
+
43 40 41 1
|
| 104 |
+
44 45 40 2
|
| 105 |
+
45 41 42 2
|
| 106 |
+
46 41 43 1
|
| 107 |
+
47 43 44 1
|
| 108 |
+
48 46 45 1
|
| 109 |
+
49 47 46 1
|
| 110 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 111 |
+
1 AZO 1
|
| 112 |
+
|
1sqb/1sqb_ligand.sdf
ADDED
|
@@ -0,0 +1,102 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1sqb_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
47 49 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
74.8120 52.9000 163.4520 N 0 0 0 0 0
|
| 6 |
+
73.8690 53.1850 162.8790 C 0 0 0 0 0
|
| 7 |
+
72.6690 53.5090 162.1730 C 0 0 0 0 0
|
| 8 |
+
72.4060 52.9050 160.9360 C 0 0 0 0 0
|
| 9 |
+
71.2270 53.2440 160.2390 C 0 0 0 0 0
|
| 10 |
+
70.3050 54.1930 160.7460 C 0 0 0 0 0
|
| 11 |
+
70.5200 54.8200 161.9850 C 0 0 0 0 0
|
| 12 |
+
71.6880 54.5100 162.7270 C 0 0 0 0 0
|
| 13 |
+
71.8990 55.0640 163.9710 O 0 0 0 0 0
|
| 14 |
+
71.0620 54.7580 165.0250 C 0 0 0 0 0
|
| 15 |
+
71.1060 55.5540 166.1720 C 0 0 0 0 0
|
| 16 |
+
70.1860 55.2910 167.1960 C 0 0 0 0 0
|
| 17 |
+
69.3380 54.2220 167.0750 N 0 0 0 0 0
|
| 18 |
+
69.3440 53.4320 165.9780 C 0 0 0 0 0
|
| 19 |
+
70.1890 53.7070 164.9650 N 0 0 0 0 0
|
| 20 |
+
70.2280 56.0870 168.3290 O 0 0 0 0 0
|
| 21 |
+
69.3540 55.9640 169.3850 C 0 0 0 0 0
|
| 22 |
+
69.2500 54.7550 170.1220 C 0 0 0 0 0
|
| 23 |
+
68.3500 54.6620 171.1940 C 0 0 0 0 0
|
| 24 |
+
67.5910 55.7800 171.5900 C 0 0 0 0 0
|
| 25 |
+
67.7000 57.0210 170.9300 C 0 0 0 0 0
|
| 26 |
+
68.5330 57.1480 169.8060 C 0 0 0 0 0
|
| 27 |
+
68.7050 58.4960 169.1480 C 0 0 0 0 0
|
| 28 |
+
67.8550 58.9390 168.2230 C 0 0 0 0 0
|
| 29 |
+
67.9810 60.0560 167.7100 O 0 0 0 0 0
|
| 30 |
+
66.7570 58.0960 167.7990 O 0 0 0 0 0
|
| 31 |
+
65.8970 58.5370 166.7520 C 0 0 0 0 0
|
| 32 |
+
69.8280 59.3980 169.5880 C 0 0 0 0 0
|
| 33 |
+
70.6100 58.8230 170.6030 O 0 0 0 0 0
|
| 34 |
+
71.6040 59.7480 170.9650 C 0 0 0 0 0
|
| 35 |
+
73.1048 52.1811 160.5168 H 0 0 0 0 0
|
| 36 |
+
71.0196 52.7622 159.2835 H 0 0 0 0 0
|
| 37 |
+
69.4157 54.4403 160.1663 H 0 0 0 0 0
|
| 38 |
+
69.7963 55.5374 162.3719 H 0 0 0 0 0
|
| 39 |
+
71.8360 56.3578 166.2680 H 0 0 0 0 0
|
| 40 |
+
68.6697 52.5781 165.9133 H 0 0 0 0 0
|
| 41 |
+
69.8696 53.8989 169.8548 H 0 0 0 0 0
|
| 42 |
+
68.2373 53.7166 171.7247 H 0 0 0 0 0
|
| 43 |
+
66.9013 55.6834 172.4285 H 0 0 0 0 0
|
| 44 |
+
67.1379 57.8819 171.2919 H 0 0 0 0 0
|
| 45 |
+
65.4203 59.4725 167.0449 H 0 0 0 0 0
|
| 46 |
+
66.4813 58.6938 165.8453 H 0 0 0 0 0
|
| 47 |
+
65.1338 57.7809 166.5677 H 0 0 0 0 0
|
| 48 |
+
70.0130 60.3859 169.1661 H 0 0 0 0 0
|
| 49 |
+
72.2222 59.9738 170.0961 H 0 0 0 0 0
|
| 50 |
+
71.1334 60.6628 171.3253 H 0 0 0 0 0
|
| 51 |
+
72.2248 59.3224 171.7534 H 0 0 0 0 0
|
| 52 |
+
2 1 3 0 0 0
|
| 53 |
+
3 2 1 0 0 0
|
| 54 |
+
3 4 4 0 0 0
|
| 55 |
+
8 3 4 0 0 0
|
| 56 |
+
4 5 4 0 0 0
|
| 57 |
+
6 5 4 0 0 0
|
| 58 |
+
7 6 4 0 0 0
|
| 59 |
+
8 7 4 0 0 0
|
| 60 |
+
9 8 1 0 0 0
|
| 61 |
+
10 9 1 0 0 0
|
| 62 |
+
11 10 4 0 0 0
|
| 63 |
+
10 15 4 0 0 0
|
| 64 |
+
12 11 4 0 0 0
|
| 65 |
+
12 13 4 0 0 0
|
| 66 |
+
16 12 1 0 0 0
|
| 67 |
+
13 14 4 0 0 0
|
| 68 |
+
14 15 4 0 0 0
|
| 69 |
+
17 16 1 0 0 0
|
| 70 |
+
17 18 4 0 0 0
|
| 71 |
+
22 17 4 0 0 0
|
| 72 |
+
18 19 4 0 0 0
|
| 73 |
+
20 19 4 0 0 0
|
| 74 |
+
21 20 4 0 0 0
|
| 75 |
+
22 21 4 0 0 0
|
| 76 |
+
23 22 1 0 0 0
|
| 77 |
+
23 24 1 0 0 0
|
| 78 |
+
28 23 2 0 0 0
|
| 79 |
+
24 25 2 0 0 0
|
| 80 |
+
24 26 1 0 0 0
|
| 81 |
+
26 27 1 0 0 0
|
| 82 |
+
29 28 1 0 0 0
|
| 83 |
+
30 29 1 0 0 0
|
| 84 |
+
4 31 1 0 0 0
|
| 85 |
+
5 32 1 0 0 0
|
| 86 |
+
6 33 1 0 0 0
|
| 87 |
+
7 34 1 0 0 0
|
| 88 |
+
11 35 1 0 0 0
|
| 89 |
+
14 36 1 0 0 0
|
| 90 |
+
18 37 1 0 0 0
|
| 91 |
+
19 38 1 0 0 0
|
| 92 |
+
20 39 1 0 0 0
|
| 93 |
+
21 40 1 0 0 0
|
| 94 |
+
27 41 1 0 0 0
|
| 95 |
+
27 42 1 0 0 0
|
| 96 |
+
27 43 1 0 0 0
|
| 97 |
+
28 44 1 0 0 0
|
| 98 |
+
30 45 1 0 0 0
|
| 99 |
+
30 46 1 0 0 0
|
| 100 |
+
30 47 1 0 0 0
|
| 101 |
+
M END
|
| 102 |
+
$$$$
|
1sqb/1sqb_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1sqb/1sqb_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tjp/1tjp_ligand.mol2
ADDED
|
@@ -0,0 +1,76 @@
|
|
|
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|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
|
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|
|
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|
|
|
|
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|
|
|
|
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|
|
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|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1tjp_ligand
|
| 7 |
+
30 30 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 52.2250 25.4770 14.7920 C.ar 1 HPF -0.0447
|
| 14 |
+
2 C2 51.6320 24.1490 14.7880 C.ar 1 HPF -0.0842
|
| 15 |
+
3 C3 50.2200 24.1300 15.0820 C.ar 1 HPF -0.0850
|
| 16 |
+
4 C4 49.4300 25.2790 15.3400 C.ar 1 HPF -0.0526
|
| 17 |
+
5 C5 50.0820 26.5240 15.3170 C.ar 1 HPF 0.0697
|
| 18 |
+
6 C6 51.4380 26.6300 15.0600 C.ar 1 HPF 0.1053
|
| 19 |
+
7 O7 52.0340 27.8570 15.0600 O.3 1 HPF -0.3389
|
| 20 |
+
8 N8 49.3050 27.7450 15.5810 N.pl3 1 HPF -0.2993
|
| 21 |
+
9 C9 48.1960 28.0580 14.6470 C.3 1 HPF 0.1607
|
| 22 |
+
10 C10 48.5990 28.0510 13.1640 C.3 1 HPF 0.1288
|
| 23 |
+
11 C11 47.4480 28.3470 12.2370 C.3 1 HPF 0.1087
|
| 24 |
+
12 O12 47.9160 28.0600 10.8770 O.3 1 HPF -0.2733
|
| 25 |
+
13 P13 48.2440 29.3420 9.9520 P.3 1 HPF 0.2008
|
| 26 |
+
14 O14 46.8860 30.2140 9.8770 O.co2 1 HPF -0.5537
|
| 27 |
+
15 O15 49.4720 30.1970 10.6130 O.co2 1 HPF -0.5537
|
| 28 |
+
16 O16 48.5940 28.7010 8.6560 O.co2 1 HPF -0.5537
|
| 29 |
+
17 O17 47.1100 27.1640 14.8710 O.3 1 HPF -0.3684
|
| 30 |
+
18 O18 49.5380 29.1630 13.0860 O.3 1 HPF -0.3845
|
| 31 |
+
19 H1 53.2836 25.5893 14.5874 H 1 HPF 0.0501
|
| 32 |
+
20 H2 52.2023 23.2505 14.5818 H 1 HPF 0.0477
|
| 33 |
+
21 H3 49.7259 23.1655 15.1076 H 1 HPF 0.0489
|
| 34 |
+
22 H4 48.3687 25.2005 15.5461 H 1 HPF 0.0480
|
| 35 |
+
23 H5 52.9592 27.7584 14.8683 H 1 HPF 0.2436
|
| 36 |
+
24 H6 49.5219 28.3568 16.3807 H 1 HPF 0.1747
|
| 37 |
+
25 H7 47.8508 29.0755 14.8824 H 1 HPF 0.0881
|
| 38 |
+
26 H8 49.0670 27.0948 12.8873 H 1 HPF 0.0667
|
| 39 |
+
27 H9 47.1554 29.4040 12.3218 H 1 HPF 0.0640
|
| 40 |
+
28 H10 46.5880 27.7074 12.4845 H 1 HPF 0.0640
|
| 41 |
+
29 H11 46.8039 27.2572 15.7655 H 1 HPF 0.2122
|
| 42 |
+
30 H12 49.8497 29.2507 12.1929 H 1 HPF 0.2101
|
| 43 |
+
@<TRIPOS>BOND
|
| 44 |
+
1 1 2 ar
|
| 45 |
+
2 1 6 ar
|
| 46 |
+
3 2 3 ar
|
| 47 |
+
4 3 4 ar
|
| 48 |
+
5 4 5 ar
|
| 49 |
+
6 5 6 ar
|
| 50 |
+
7 5 8 1
|
| 51 |
+
8 6 7 1
|
| 52 |
+
9 8 9 1
|
| 53 |
+
10 9 10 1
|
| 54 |
+
11 9 17 1
|
| 55 |
+
12 10 11 1
|
| 56 |
+
13 10 18 1
|
| 57 |
+
14 11 12 1
|
| 58 |
+
15 12 13 1
|
| 59 |
+
16 13 14 ar
|
| 60 |
+
17 13 15 ar
|
| 61 |
+
18 13 16 ar
|
| 62 |
+
19 1 19 1
|
| 63 |
+
20 2 20 1
|
| 64 |
+
21 3 21 1
|
| 65 |
+
22 4 22 1
|
| 66 |
+
23 7 23 1
|
| 67 |
+
24 8 24 1
|
| 68 |
+
25 9 25 1
|
| 69 |
+
26 10 26 1
|
| 70 |
+
27 11 27 1
|
| 71 |
+
28 11 28 1
|
| 72 |
+
29 17 29 1
|
| 73 |
+
30 18 30 1
|
| 74 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 75 |
+
1 HPF 1
|
| 76 |
+
|
1tjp/1tjp_ligand.sdf
ADDED
|
@@ -0,0 +1,70 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1tjp_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
32 32 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
52.2250 25.4770 14.7920 C 0 0 0 0 0
|
| 6 |
+
51.6320 24.1490 14.7880 C 0 0 0 0 0
|
| 7 |
+
50.2200 24.1300 15.0820 C 0 0 0 0 0
|
| 8 |
+
49.4300 25.2790 15.3400 C 0 0 0 0 0
|
| 9 |
+
50.0820 26.5240 15.3170 C 0 0 0 0 0
|
| 10 |
+
51.4380 26.6300 15.0600 C 0 0 0 0 0
|
| 11 |
+
52.0340 27.8570 15.0600 O 0 0 0 0 0
|
| 12 |
+
49.3050 27.7450 15.5810 N 0 0 0 0 0
|
| 13 |
+
48.1960 28.0580 14.6470 C 0 0 0 0 0
|
| 14 |
+
48.5990 28.0510 13.1640 C 0 0 0 0 0
|
| 15 |
+
47.4480 28.3470 12.2370 C 0 0 0 0 0
|
| 16 |
+
47.9160 28.0600 10.8770 O 0 0 0 0 0
|
| 17 |
+
48.2440 29.3420 9.9520 P 0 0 0 0 0
|
| 18 |
+
46.8860 30.2140 9.8770 O 0 0 0 0 0
|
| 19 |
+
49.4720 30.1970 10.6130 O 0 0 0 0 0
|
| 20 |
+
48.5940 28.7010 8.6560 O 0 0 0 0 0
|
| 21 |
+
47.1100 27.1640 14.8710 O 0 0 0 0 0
|
| 22 |
+
49.5380 29.1630 13.0860 O 0 0 0 0 0
|
| 23 |
+
53.2894 25.5899 14.5863 H 0 0 0 0 0
|
| 24 |
+
52.2054 23.2455 14.5806 H 0 0 0 0 0
|
| 25 |
+
49.7232 23.1601 15.1078 H 0 0 0 0 0
|
| 26 |
+
48.3628 25.2001 15.5473 H 0 0 0 0 0
|
| 27 |
+
51.3781 28.5301 15.2556 H 0 0 0 0 0
|
| 28 |
+
49.5198 28.3508 16.3730 H 0 0 0 0 0
|
| 29 |
+
47.8952 29.0831 14.8635 H 0 0 0 0 0
|
| 30 |
+
48.9848 27.0766 12.8643 H 0 0 0 0 0
|
| 31 |
+
47.1342 29.3869 12.3279 H 0 0 0 0 0
|
| 32 |
+
46.5816 27.7345 12.4865 H 0 0 0 0 0
|
| 33 |
+
46.7089 30.6029 10.7366 H 0 0 0 0 0
|
| 34 |
+
49.1816 30.5826 11.4428 H 0 0 0 0 0
|
| 35 |
+
46.3958 27.3714 14.2640 H 0 0 0 0 0
|
| 36 |
+
49.8569 29.2484 12.1846 H 0 0 0 0 0
|
| 37 |
+
1 2 4 0 0 0
|
| 38 |
+
1 6 4 0 0 0
|
| 39 |
+
2 3 4 0 0 0
|
| 40 |
+
3 4 4 0 0 0
|
| 41 |
+
4 5 4 0 0 0
|
| 42 |
+
5 6 4 0 0 0
|
| 43 |
+
5 8 1 0 0 0
|
| 44 |
+
6 7 1 0 0 0
|
| 45 |
+
8 9 1 0 0 0
|
| 46 |
+
9 10 1 0 0 0
|
| 47 |
+
9 17 1 0 0 0
|
| 48 |
+
10 11 1 0 0 0
|
| 49 |
+
10 18 1 0 0 0
|
| 50 |
+
11 12 1 0 0 0
|
| 51 |
+
12 13 1 0 0 0
|
| 52 |
+
13 14 1 0 0 0
|
| 53 |
+
13 15 1 0 0 0
|
| 54 |
+
13 16 2 0 0 0
|
| 55 |
+
1 19 1 0 0 0
|
| 56 |
+
2 20 1 0 0 0
|
| 57 |
+
3 21 1 0 0 0
|
| 58 |
+
4 22 1 0 0 0
|
| 59 |
+
7 23 1 0 0 0
|
| 60 |
+
8 24 1 0 0 0
|
| 61 |
+
9 25 1 0 0 0
|
| 62 |
+
10 26 1 0 0 0
|
| 63 |
+
11 27 1 0 0 0
|
| 64 |
+
11 28 1 0 0 0
|
| 65 |
+
14 29 1 0 0 0
|
| 66 |
+
15 30 1 0 0 0
|
| 67 |
+
17 31 1 0 0 0
|
| 68 |
+
18 32 1 0 0 0
|
| 69 |
+
M END
|
| 70 |
+
$$$$
|