Upload folder using huggingface_hub
Browse files- .gitattributes +5 -0
- 5oci_ligand_54_553_dock/MCpath23.xyz +86 -0
- 5oci_ligand_54_553_dock/MCpath25.xyz +5 -0
- 5oci_ligand_54_553_dock/MCpath39.xyz +5 -0
- 5oci_ligand_54_553_dock/MCpath46.xyz +5 -0
- 5oci_ligand_54_553_dock/MCpath48.xyz +56 -0
- 5oci_ligand_54_553_dock/Pro_lig23.h5md +3 -0
- 5oci_ligand_54_553_dock/Pro_lig25.h5md +3 -0
- 5oci_ligand_54_553_dock/Pro_lig39.h5md +3 -0
- 5oci_ligand_54_553_dock/Pro_lig46.h5md +3 -0
- 5oci_ligand_54_553_dock/Pro_lig48.h5md +3 -0
- 5oci_ligand_54_553_dock/ligand.mol2 +121 -0
- 5oci_ligand_54_553_dock/pro_lig_topology.pdb +0 -0
- 5oci_ligand_54_553_dock/protein.pdb +0 -0
- 5oci_ligand_54_553_dock/system.pdb +0 -0
.gitattributes
CHANGED
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@@ -5319,3 +5319,8 @@
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| 5319 |
5j6m_ligand_13_582_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 5320 |
5j6m_ligand_13_582_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 5321 |
5j6m_ligand_13_582_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 5319 |
5j6m_ligand_13_582_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 5320 |
5j6m_ligand_13_582_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 5321 |
5j6m_ligand_13_582_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 5322 |
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5oci_ligand_54_553_dock/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
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| 5323 |
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5oci_ligand_54_553_dock/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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| 5324 |
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5oci_ligand_54_553_dock/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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| 5325 |
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5oci_ligand_54_553_dock/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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| 5326 |
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5oci_ligand_54_553_dock/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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5oci_ligand_54_553_dock/MCpath23.xyz
ADDED
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@@ -0,0 +1,86 @@
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S 45.6199 49.2690 44.5976
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5oci_ligand_54_553_dock/MCpath25.xyz
ADDED
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S 46.9317 49.0643 42.5692
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5oci_ligand_54_553_dock/MCpath39.xyz
ADDED
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S 47.0050 49.0463 42.6036
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S 46.9312 49.0907 42.7092
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5oci_ligand_54_553_dock/MCpath46.xyz
ADDED
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S 46.9563 49.1478 42.7167
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S 46.9033 49.0686 42.6013
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5oci_ligand_54_553_dock/MCpath48.xyz
ADDED
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@@ -0,0 +1,56 @@
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| 40 |
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| 41 |
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S 48.1012 49.6504 42.6559
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| 42 |
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| 43 |
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| 48 |
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S 48.7428 49.5609 42.9282
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| 49 |
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S 48.7820 49.8174 42.8585
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| 50 |
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S 48.8016 50.0006 42.7508
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S 48.8278 50.3055 42.6948
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| 52 |
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S 48.8047 50.7749 42.7457
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| 53 |
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| 54 |
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S 48.6797 51.4305 42.4523
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| 55 |
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S 48.7045 51.6067 42.4360
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| 56 |
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S 48.8223 51.7835 42.4938
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5oci_ligand_54_553_dock/Pro_lig23.h5md
ADDED
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@@ -0,0 +1,3 @@
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| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:8d23c5558178cf0404f3323e72ebc21fae75a2f319dc0b6e28419639242c3a08
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| 3 |
+
size 3471296
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5oci_ligand_54_553_dock/Pro_lig25.h5md
ADDED
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@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:bd3f91524a73f8c3e30eeade48c81f66223762906779f5a479c489152df1f883
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| 3 |
+
size 195216
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5oci_ligand_54_553_dock/Pro_lig39.h5md
ADDED
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@@ -0,0 +1,3 @@
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+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:fffe726a874119ff092981bb5c6f4a0ec40453777c31c9f0e44964865a03d595
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| 3 |
+
size 195216
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5oci_ligand_54_553_dock/Pro_lig46.h5md
ADDED
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@@ -0,0 +1,3 @@
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+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:f864b0d325f85a4aa23ee55ab57c7066e294201e14a323325005683f88cef5da
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| 3 |
+
size 195216
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5oci_ligand_54_553_dock/Pro_lig48.h5md
ADDED
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@@ -0,0 +1,3 @@
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+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:7adca04c110afad4e22b08f48c8b410540d73ab739c19e0bfaa02b6f591916fe
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| 3 |
+
size 2253984
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5oci_ligand_54_553_dock/ligand.mol2
ADDED
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@@ -0,0 +1,121 @@
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|
| 1 |
+
@<TRIPOS>MOLECULE
|
| 2 |
+
5oci_ligand_54_553_dock.mol2
|
| 3 |
+
53 56 1 0 0
|
| 4 |
+
SMALL
|
| 5 |
+
NO_CHARGES
|
| 6 |
+
|
| 7 |
+
|
| 8 |
+
@<TRIPOS>ATOM
|
| 9 |
+
1 C1 32.4570 33.6530 29.5210 C.ar 1 UNN 0.0000
|
| 10 |
+
2 C2 31.2440 33.4080 30.1760 C.ar 1 UNN 0.0000
|
| 11 |
+
3 C3 31.2160 32.9650 31.4890 C.ar 1 UNN 0.0000
|
| 12 |
+
4 O5 30.0710 33.6630 29.5660 O.3 1 UNN 0.0000
|
| 13 |
+
5 C8 33.6100 33.0440 31.5160 C.ar 1 UNN 0.0000
|
| 14 |
+
6 C9 32.4300 32.7970 32.1270 C.ar 1 UNN 0.0000
|
| 15 |
+
7 C12 34.5970 32.8750 32.5240 C.2 1 UNN 0.0000
|
| 16 |
+
8 C13 36.0440 33.2620 32.4410 C.3 1 UNN 0.0000
|
| 17 |
+
9 C14 36.8610 32.4230 31.4810 C.ar 1 UNN 0.0000
|
| 18 |
+
10 C15 37.4240 33.0080 30.3490 C.ar 1 UNN 0.0000
|
| 19 |
+
11 C16 38.4500 30.9180 29.7610 C.ar 1 UNN 0.0000
|
| 20 |
+
12 C19 37.1210 31.0830 31.7560 C.ar 1 UNN 0.0000
|
| 21 |
+
13 C20 38.2030 28.8730 31.1810 C.3 1 UNN 0.0000
|
| 22 |
+
14 C21 34.3900 37.2370 30.6520 C.ar 1 UNN 0.0000
|
| 23 |
+
15 C22 33.4790 36.6070 29.8200 C.ar 1 UNN 0.0000
|
| 24 |
+
16 C24 35.2540 36.0740 28.2930 C.ar 1 UNN 0.0000
|
| 25 |
+
17 C4 33.6780 33.4540 30.1920 C.ar 1 UNN 0.0000
|
| 26 |
+
18 C6 32.3910 34.1380 28.1100 C.2 1 UNN 0.0000
|
| 27 |
+
19 O7 31.7830 33.4920 27.2690 O.2 1 UNN 0.0000
|
| 28 |
+
20 N10 32.6760 32.4880 33.4120 N.pl3 1 UNN 0.0000
|
| 29 |
+
21 N11 34.0190 32.5580 33.7120 N.2 1 UNN 0.0000
|
| 30 |
+
22 C17 37.9040 30.3240 30.8930 C.ar 1 UNN 0.0000
|
| 31 |
+
23 C18 38.2150 32.2610 29.4820 C.ar 1 UNN 0.0000
|
| 32 |
+
24 C23 33.9100 35.9980 28.6460 C.ar 1 UNN 0.0000
|
| 33 |
+
25 C25 35.7350 37.2880 30.3010 C.ar 1 UNN 0.0000
|
| 34 |
+
26 C26 36.1740 36.7130 29.1150 C.ar 1 UNN 0.0000
|
| 35 |
+
27 N27 33.0080 35.3110 27.7780 N.am 1 UNN 0.0000
|
| 36 |
+
28 C28 32.8360 35.9100 26.4310 C.3 1 UNN 0.0000
|
| 37 |
+
29 O49 33.9060 37.8250 31.7970 O.3 1 UNN 0.0000
|
| 38 |
+
30 C50 34.6410 38.8550 32.5000 C.3 1 UNN 0.0000
|
| 39 |
+
31 H3 30.2770 32.7990 32.0030 H 1 UNN 0.0000
|
| 40 |
+
32 HO5 29.3120 33.1880 30.0440 H 1 UNN 0.0000
|
| 41 |
+
33 H131 36.1090 34.3140 32.1570 H 1 UNN 0.0000
|
| 42 |
+
34 H132 36.5040 33.1930 33.4250 H 1 UNN 0.0000
|
| 43 |
+
35 H15 37.2390 34.0580 30.1300 H 1 UNN 0.0000
|
| 44 |
+
36 H16 39.0630 30.3230 29.0940 H 1 UNN 0.0000
|
| 45 |
+
37 H19 36.7090 30.6250 32.6510 H 1 UNN 0.0000
|
| 46 |
+
38 H201 37.8010 28.5710 32.1470 H 1 UNN 0.0000
|
| 47 |
+
39 H202 39.2820 28.7070 31.2010 H 1 UNN 0.0000
|
| 48 |
+
40 H203 37.7710 28.2330 30.4090 H 1 UNN 0.0000
|
| 49 |
+
41 H22 32.4390 36.5710 30.1240 H 1 UNN 0.0000
|
| 50 |
+
42 H24 35.5940 35.6220 27.3650 H 1 UNN 0.0000
|
| 51 |
+
43 H4 34.6390 33.6460 29.7170 H 1 UNN 0.0000
|
| 52 |
+
44 HN10 31.9680 32.2730 34.1040 H 1 UNN 0.0000
|
| 53 |
+
45 H18 38.6330 32.7220 28.5860 H 1 UNN 0.0000
|
| 54 |
+
46 H26 37.2250 36.7620 28.8300 H 1 UNN 0.0000
|
| 55 |
+
47 H281 33.6630 35.6130 25.7820 H 1 UNN 0.0000
|
| 56 |
+
48 H282 32.8200 37.0020 26.5060 H 1 UNN 0.0000
|
| 57 |
+
49 H283 31.8990 35.5730 25.9800 H 1 UNN 0.0000
|
| 58 |
+
50 H48 36.4530 37.7800 30.9470 H 1 UNN 0.0000
|
| 59 |
+
51 H51 35.5460 38.4280 32.9430 H 1 UNN 0.0000
|
| 60 |
+
52 H52 34.0100 39.2670 33.2920 H 1 UNN 0.0000
|
| 61 |
+
53 H53 34.9100 39.6500 31.7990 H 1 UNN 0.0000
|
| 62 |
+
@<TRIPOS>BOND
|
| 63 |
+
1 1 2 ar
|
| 64 |
+
2 1 17 ar
|
| 65 |
+
3 1 18 1
|
| 66 |
+
4 2 3 ar
|
| 67 |
+
5 2 4 1
|
| 68 |
+
6 3 6 ar
|
| 69 |
+
7 3 31 1
|
| 70 |
+
8 4 32 1
|
| 71 |
+
9 5 6 ar
|
| 72 |
+
10 5 7 1
|
| 73 |
+
11 5 17 ar
|
| 74 |
+
12 6 20 1
|
| 75 |
+
13 7 8 1
|
| 76 |
+
14 7 21 2
|
| 77 |
+
15 8 9 1
|
| 78 |
+
16 8 33 1
|
| 79 |
+
17 8 34 1
|
| 80 |
+
18 9 10 ar
|
| 81 |
+
19 9 12 ar
|
| 82 |
+
20 10 23 ar
|
| 83 |
+
21 10 35 1
|
| 84 |
+
22 11 22 ar
|
| 85 |
+
23 11 23 ar
|
| 86 |
+
24 11 36 1
|
| 87 |
+
25 12 22 ar
|
| 88 |
+
26 12 37 1
|
| 89 |
+
27 13 22 1
|
| 90 |
+
28 13 38 1
|
| 91 |
+
29 13 39 1
|
| 92 |
+
30 13 40 1
|
| 93 |
+
31 14 15 ar
|
| 94 |
+
32 14 25 ar
|
| 95 |
+
33 14 29 1
|
| 96 |
+
34 15 24 ar
|
| 97 |
+
35 15 41 1
|
| 98 |
+
36 16 24 ar
|
| 99 |
+
37 16 26 ar
|
| 100 |
+
38 16 42 1
|
| 101 |
+
39 17 43 1
|
| 102 |
+
40 18 19 2
|
| 103 |
+
41 18 27 am
|
| 104 |
+
42 20 21 1
|
| 105 |
+
43 20 44 1
|
| 106 |
+
44 23 45 1
|
| 107 |
+
45 24 27 1
|
| 108 |
+
46 25 26 ar
|
| 109 |
+
47 25 50 1
|
| 110 |
+
48 26 46 1
|
| 111 |
+
49 27 28 1
|
| 112 |
+
50 28 47 1
|
| 113 |
+
51 28 48 1
|
| 114 |
+
52 28 49 1
|
| 115 |
+
53 29 30 1
|
| 116 |
+
54 30 51 1
|
| 117 |
+
55 30 52 1
|
| 118 |
+
56 30 53 1
|
| 119 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 120 |
+
1 UNN 17 GROUP 4 A **** 0
|
| 121 |
+
|
5oci_ligand_54_553_dock/pro_lig_topology.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5oci_ligand_54_553_dock/protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5oci_ligand_54_553_dock/system.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|