Upload folder using huggingface_hub
Browse files- .gitattributes +2 -0
- 2wji_ligand_mGppNHp_388_dock/MCpath28.xyz +5 -0
- 2wji_ligand_mGppNHp_388_dock/MCpath30.xyz +106 -0
- 2wji_ligand_mGppNHp_388_dock/Pro_lig28.h5md +3 -0
- 2wji_ligand_mGppNHp_388_dock/Pro_lig30.h5md +3 -0
- 2wji_ligand_mGppNHp_388_dock/ligand.mol2 +145 -0
- 2wji_ligand_mGppNHp_388_dock/pro_lig_topology.pdb +0 -0
- 2wji_ligand_mGppNHp_388_dock/protein.pdb +0 -0
- 2wji_ligand_mGppNHp_388_dock/system.pdb +0 -0
.gitattributes
CHANGED
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4hu1_ligand_native_687/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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4hu1_ligand_native_687/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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4hu1_ligand_native_687/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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4hu1_ligand_native_687/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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4hu1_ligand_native_687/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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4hu1_ligand_native_687/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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2wji_ligand_mGppNHp_388_dock/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
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| 987 |
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2wji_ligand_mGppNHp_388_dock/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
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2wji_ligand_mGppNHp_388_dock/MCpath28.xyz
ADDED
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2wji_ligand_mGppNHp_388_dock/MCpath30.xyz
ADDED
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2wji_ligand_mGppNHp_388_dock/Pro_lig28.h5md
ADDED
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version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:0da47e4b2c60b21300e0e57dbf8e4f3fa9eb8bfe76d2cb1393cd58a5b2b4e4f9
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| 3 |
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size 170196
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2wji_ligand_mGppNHp_388_dock/Pro_lig30.h5md
ADDED
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version https://git-lfs.github.com/spec/v1
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oid sha256:bb7c5f523f861609d8de5372549af08181e474562994e2ffeeaf8cea1b9ea1d5
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| 3 |
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size 3411296
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2wji_ligand_mGppNHp_388_dock/ligand.mol2
ADDED
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| 1 |
+
# Name: 2wji_ligand_mGppNHp_388_dock.mol2
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| 2 |
+
# Creating user name: LHS-PC
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| 3 |
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# Creation time: Sun Sep 13 12:18:17 2020
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| 4 |
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| 5 |
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# Modifying user name: LHS-PC
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| 6 |
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# Modification time: Sun Sep 13 12:18:45 2020
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| 7 |
+
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| 8 |
+
@<TRIPOS>MOLECULE
|
| 9 |
+
2wji_ligand_mGppNHp_388_dock.mol2
|
| 10 |
+
62 65 1 0 0
|
| 11 |
+
BIOPOLYMER
|
| 12 |
+
USER_CHARGES
|
| 13 |
+
INVALID_CHARGES
|
| 14 |
+
|
| 15 |
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@<TRIPOS>ATOM
|
| 16 |
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| 17 |
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2 P2 21.8050 32.5560 20.3640 P.3 1 UNK166 0.0000
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3 P3 23.7650 31.2390 21.6920 P.3 1 UNK166 0.0000
|
| 19 |
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4 O4 23.9970 29.1100 24.0030 O.co2 1 UNK166 -0.5000
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| 20 |
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5 O5 22.4070 30.6600 24.8670 O.co2 1 UNK166 -0.5000
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8 O8 21.8880 32.7590 18.9190 O.co2 1 UNK166 -0.6667
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| 55 |
+
40 H41 19.1100 28.1350 27.0080 H 1 UNK166 0.0000
|
| 56 |
+
41 H42 17.6940 28.7440 25.2900 H 1 UNK166 0.0000
|
| 57 |
+
42 H43 17.7750 29.4860 23.0370 H 1 UNK166 0.0000
|
| 58 |
+
43 H44 17.4430 25.8460 24.3490 H 1 UNK166 0.0000
|
| 59 |
+
44 H45 19.6490 27.6480 22.1950 H 1 UNK166 0.0000
|
| 60 |
+
45 C 17.2900 27.9850 20.8280 C.2 1 UNK166 0.0000 BACKBONE
|
| 61 |
+
46 O 18.1560 28.7770 20.4780 O.2 1 UNK166 0.0000 BACKBONE
|
| 62 |
+
47 C1 14.6110 25.8450 18.2030 C.ar 1 UNK166 0.0000
|
| 63 |
+
48 H 13.9280 25.3070 17.5490 H 1 UNK166 0.0000
|
| 64 |
+
49 C4 15.4750 26.8030 17.6840 C.ar 1 UNK166 0.0000
|
| 65 |
+
50 H5 15.4640 27.0020 16.6160 H 1 UNK166 0.0000
|
| 66 |
+
51 C5 16.3370 27.5160 18.5160 C.ar 1 UNK166 0.0000
|
| 67 |
+
52 N 17.1160 28.4820 17.9470 N.pl3 1 UNK166 0.0000 BACKBONE
|
| 68 |
+
53 H1 17.8030 28.8470 18.6070 H 1 UNK166 0.0000
|
| 69 |
+
54 C2 16.4450 29.5550 17.1960 C.3 1 UNK166 0.0000
|
| 70 |
+
55 H21 15.3660 29.3850 17.1320 H 1 UNK166 0.0000
|
| 71 |
+
56 H22 16.8480 29.6160 16.1820 H 1 UNK166 0.0000
|
| 72 |
+
57 H23 16.6140 30.5100 17.7010 H 1 UNK166 0.0000
|
| 73 |
+
58 C6 16.3770 27.2440 19.8890 C.ar 1 UNK166 0.0000
|
| 74 |
+
59 C7 15.4940 26.2800 20.4050 C.ar 1 UNK166 0.0000
|
| 75 |
+
60 H6 15.4630 26.0620 21.4720 H 1 UNK166 0.0000
|
| 76 |
+
61 C8 14.6130 25.5970 19.5690 C.ar 1 UNK166 0.0000
|
| 77 |
+
62 H7 13.9040 24.8870 19.9890 H 1 UNK166 0.0000
|
| 78 |
+
@<TRIPOS>BOND
|
| 79 |
+
1 1 4 ar
|
| 80 |
+
2 1 5 ar
|
| 81 |
+
3 1 15 1
|
| 82 |
+
4 16 1 1
|
| 83 |
+
5 2 6 ar
|
| 84 |
+
6 2 7 ar
|
| 85 |
+
7 2 8 ar
|
| 86 |
+
8 19 2 am
|
| 87 |
+
9 3 9 ar
|
| 88 |
+
10 3 10 ar
|
| 89 |
+
11 15 3 1
|
| 90 |
+
12 3 19 am
|
| 91 |
+
13 26 11 2
|
| 92 |
+
14 12 13 1
|
| 93 |
+
15 28 12 1
|
| 94 |
+
16 14 29 1
|
| 95 |
+
17 45 14 1
|
| 96 |
+
18 24 16 1
|
| 97 |
+
19 17 30 1
|
| 98 |
+
20 31 17 1
|
| 99 |
+
21 27 18 1
|
| 100 |
+
22 18 34 1
|
| 101 |
+
23 18 35 1
|
| 102 |
+
24 19 36 1
|
| 103 |
+
25 25 20 2
|
| 104 |
+
26 33 20 1
|
| 105 |
+
27 26 21 am
|
| 106 |
+
28 27 21 1
|
| 107 |
+
29 21 37 1
|
| 108 |
+
30 22 27 2
|
| 109 |
+
31 32 22 1
|
| 110 |
+
32 23 25 1
|
| 111 |
+
33 30 23 1
|
| 112 |
+
34 23 32 1
|
| 113 |
+
35 31 24 1
|
| 114 |
+
36 24 38 1
|
| 115 |
+
37 24 39 1
|
| 116 |
+
38 25 40 1
|
| 117 |
+
39 33 26 1
|
| 118 |
+
40 29 28 1
|
| 119 |
+
41 28 30 1
|
| 120 |
+
42 28 41 1
|
| 121 |
+
43 29 31 1
|
| 122 |
+
44 29 42 1
|
| 123 |
+
45 30 43 1
|
| 124 |
+
46 31 44 1
|
| 125 |
+
47 32 33 2
|
| 126 |
+
48 45 46 2 BACKBONE
|
| 127 |
+
49 58 45 1
|
| 128 |
+
50 47 48 1
|
| 129 |
+
51 49 47 ar
|
| 130 |
+
52 47 61 ar
|
| 131 |
+
53 49 50 1
|
| 132 |
+
54 51 49 ar
|
| 133 |
+
55 51 52 1
|
| 134 |
+
56 51 58 ar
|
| 135 |
+
57 52 53 1
|
| 136 |
+
58 52 54 1
|
| 137 |
+
59 54 55 1
|
| 138 |
+
60 54 56 1
|
| 139 |
+
61 54 57 1
|
| 140 |
+
62 58 59 ar
|
| 141 |
+
63 59 60 1
|
| 142 |
+
64 59 61 ar
|
| 143 |
+
65 61 62 1
|
| 144 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 145 |
+
1 UNK166 31 RESIDUE 4 A UNK 0 ROOT
|
2wji_ligand_mGppNHp_388_dock/pro_lig_topology.pdb
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|
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|
|
|
2wji_ligand_mGppNHp_388_dock/protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2wji_ligand_mGppNHp_388_dock/system.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|