Upload folder using huggingface_hub
Browse files- .gitattributes +2 -0
- 3utu_ligand_native_185/MCpath19.xyz +6 -0
- 3utu_ligand_native_185/MCpath43.xyz +731 -0
- 3utu_ligand_native_185/Pro_lig19.h5md +3 -0
- 3utu_ligand_native_185/Pro_lig43.h5md +3 -0
- 3utu_ligand_native_185/ligand.mol2 +179 -0
- 3utu_ligand_native_185/pro_lig_topology.pdb +0 -0
- 3utu_ligand_native_185/protein.pdb +0 -0
- 3utu_ligand_native_185/system.pdb +0 -0
.gitattributes
CHANGED
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@@ -5067,3 +5067,5 @@
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| 5067 |
2e27_ligand_native_112/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 5068 |
2e27_ligand_native_112/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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2e27_ligand_native_112/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 5067 |
2e27_ligand_native_112/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 5068 |
2e27_ligand_native_112/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 5069 |
2e27_ligand_native_112/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 5070 |
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3utu_ligand_native_185/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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| 5071 |
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3utu_ligand_native_185/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_native_185/MCpath19.xyz
ADDED
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S 46.6396 35.3486 53.7691
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S 46.5671 35.2250 53.6925
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S 46.5377 35.1390 53.6620
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3utu_ligand_native_185/MCpath43.xyz
ADDED
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@@ -0,0 +1,731 @@
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| 1 |
+
729
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| 2 |
+
729
|
| 3 |
+
S 46.7166 35.2219 53.7819
|
| 4 |
+
S 46.7694 35.2478 53.7471
|
| 5 |
+
S 46.7640 35.3111 53.7172
|
| 6 |
+
S 46.7044 35.3408 53.6639
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| 7 |
+
S 46.6184 35.3777 53.5820
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| 8 |
+
S 46.5270 35.4318 53.5105
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| 9 |
+
S 46.4446 35.4669 53.4592
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| 10 |
+
S 46.4186 35.5335 53.4512
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| 11 |
+
S 46.4407 35.5805 53.4147
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| 12 |
+
S 46.5243 35.6171 53.3494
|
| 13 |
+
S 46.6028 35.5868 53.3656
|
| 14 |
+
S 46.6668 35.4396 53.4083
|
| 15 |
+
S 46.6759 35.3287 53.4976
|
| 16 |
+
S 46.6209 35.3117 53.6067
|
| 17 |
+
S 46.5664 35.3061 53.7095
|
| 18 |
+
S 46.5361 35.2716 53.7430
|
| 19 |
+
S 46.5081 35.2487 53.6696
|
| 20 |
+
S 46.5803 35.3013 53.5620
|
| 21 |
+
S 46.6521 35.3504 53.4697
|
| 22 |
+
S 46.6492 35.4544 53.4274
|
| 23 |
+
S 46.6361 35.5911 53.4299
|
| 24 |
+
S 46.6344 35.6410 53.3984
|
| 25 |
+
S 46.6285 35.6586 53.4258
|
| 26 |
+
S 46.7042 35.5740 53.4563
|
| 27 |
+
S 46.7326 35.5145 53.5053
|
| 28 |
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3utu_ligand_native_185/Pro_lig19.h5md
ADDED
|
@@ -0,0 +1,3 @@
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oid sha256:b564362f8da10f6c7c40d4c0667ca0110f1eb7946de273f6b47e2ef7959dc522
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size 277776
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3utu_ligand_native_185/Pro_lig43.h5md
ADDED
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@@ -0,0 +1,3 @@
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@<TRIPOS>MOLECULE
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3utu_ligand_native_185.mol2
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60 27 71 1
|
| 152 |
+
61 28 45 ar
|
| 153 |
+
62 28 72 1
|
| 154 |
+
63 29 31 ar
|
| 155 |
+
64 29 46 ar
|
| 156 |
+
65 29 73 1
|
| 157 |
+
66 30 32 ar
|
| 158 |
+
67 30 46 ar
|
| 159 |
+
68 30 74 1
|
| 160 |
+
69 31 47 ar
|
| 161 |
+
70 31 75 1
|
| 162 |
+
71 32 47 ar
|
| 163 |
+
72 32 76 1
|
| 164 |
+
73 33 35 ar
|
| 165 |
+
74 33 37 ar
|
| 166 |
+
75 33 77 1
|
| 167 |
+
76 34 36 1
|
| 168 |
+
77 34 42 1
|
| 169 |
+
78 34 78 1
|
| 170 |
+
79 34 79 1
|
| 171 |
+
80 35 41 ar
|
| 172 |
+
81 38 43 1
|
| 173 |
+
82 39 42 1
|
| 174 |
+
83 40 47 1
|
| 175 |
+
84 42 80 1
|
| 176 |
+
85 43 81 1
|
| 177 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 178 |
+
1 UNK 42 GROUP 4 A **** 0
|
| 179 |
+
|
3utu_ligand_native_185/pro_lig_topology.pdb
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3utu_ligand_native_185/protein.pdb
ADDED
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|
3utu_ligand_native_185/system.pdb
ADDED
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|