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Browse files- .gitattributes +4 -0
- 1tq4_ligand_GTP_321_dock/MCpath14.xyz +23 -0
- 1tq4_ligand_GTP_321_dock/MCpath18.xyz +9 -0
- 1tq4_ligand_GTP_321_dock/MCpath2.xyz +14 -0
- 1tq4_ligand_GTP_321_dock/MCpath21.xyz +8 -0
- 1tq4_ligand_GTP_321_dock/Pro_lig14.h5md +3 -0
- 1tq4_ligand_GTP_321_dock/Pro_lig18.h5md +3 -0
- 1tq4_ligand_GTP_321_dock/Pro_lig2.h5md +3 -0
- 1tq4_ligand_GTP_321_dock/Pro_lig21.h5md +3 -0
- 1tq4_ligand_GTP_321_dock/ligand.mol2 +102 -0
- 1tq4_ligand_GTP_321_dock/pro_lig_topology.pdb +0 -0
- 1tq4_ligand_GTP_321_dock/protein.pdb +0 -0
- 1tq4_ligand_GTP_321_dock/system.pdb +0 -0
.gitattributes
CHANGED
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@@ -852,3 +852,7 @@
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| 852 |
1ec1_ligand_b440_751_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 853 |
1ec1_ligand_b440_751_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1ec1_ligand_b440_751_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 852 |
1ec1_ligand_b440_751_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 853 |
1ec1_ligand_b440_751_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 854 |
1ec1_ligand_b440_751_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1tq4_ligand_GTP_321_dock/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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1tq4_ligand_GTP_321_dock/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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| 857 |
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1tq4_ligand_GTP_321_dock/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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1tq4_ligand_GTP_321_dock/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
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1tq4_ligand_GTP_321_dock/MCpath14.xyz
ADDED
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S 48.9481 49.8381 80.1144
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S 48.8889 49.7918 80.0882
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S 48.7857 49.8960 80.3288
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S 48.7362 49.9844 80.4570
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1tq4_ligand_GTP_321_dock/MCpath18.xyz
ADDED
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S 48.9406 49.9169 79.7496
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S 48.9911 49.8915 79.8370
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S 49.0397 49.8452 79.8725
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S 48.9838 49.8192 79.9823
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S 49.0091 49.8600 80.0161
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S 49.0288 49.9127 79.9465
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S 48.9248 50.0468 79.7992
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1tq4_ligand_GTP_321_dock/MCpath2.xyz
ADDED
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S 48.9271 49.8273 79.9758
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S 48.9369 49.8683 79.9589
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S 48.9005 49.8322 80.0270
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S 48.8992 49.7654 80.0885
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S 48.8919 49.7190 80.0889
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S 48.9647 49.7224 80.0935
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S 49.0005 49.7705 80.1321
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S 48.9010 49.8377 80.1378
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S 48.9149 49.8319 80.2829
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S 48.9309 49.9558 80.3005
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1tq4_ligand_GTP_321_dock/MCpath21.xyz
ADDED
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S 49.0698 50.2125 79.7463
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S 49.0727 50.2104 79.7388
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S 49.0280 50.2424 79.7730
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S 48.9725 50.2146 79.7470
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S 48.8774 50.2036 79.7590
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S 48.8585 50.2730 79.7879
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1tq4_ligand_GTP_321_dock/Pro_lig14.h5md
ADDED
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version https://git-lfs.github.com/spec/v1
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oid sha256:1657c886241ef4461c9ef2be8a45f7167bd06ed391e312c0c9ba1c844d869882
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+
size 1727232
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1tq4_ligand_GTP_321_dock/Pro_lig18.h5md
ADDED
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version https://git-lfs.github.com/spec/v1
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oid sha256:fe3abf6c88c99fbbcef8923954a12b3c31e09e09751253f4644f7f8b86249c7c
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| 3 |
+
size 625152
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1tq4_ligand_GTP_321_dock/Pro_lig2.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:a4a88390df1511acac9531cf99f846195905556f30514ffb2ca69c76fe823a53
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| 3 |
+
size 1018752
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1tq4_ligand_GTP_321_dock/Pro_lig21.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 |
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oid sha256:bafdbd028ee914e49cd33298c9198f1bd7eb9bb019d03063c18175654450aff5
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| 3 |
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size 546432
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1tq4_ligand_GTP_321_dock/ligand.mol2
ADDED
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@@ -0,0 +1,102 @@
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| 1 |
+
@<TRIPOS>MOLECULE
|
| 2 |
+
1tq4_ligand_GTP_321_dock.mol2
|
| 3 |
+
44 46 1 0 0
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| 4 |
+
SMALL
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| 5 |
+
USER_CHARGES
|
| 6 |
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| 7 |
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| 8 |
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@<TRIPOS>ATOM
|
| 9 |
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1 P1 32.9710 37.3510 65.0700 P.3 1 UNK 0.0000
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2 O2 32.4350 38.7250 64.9110 O.co2 1 UNK -0.5000
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3 O3 32.7370 37.2200 66.5280 O.co2 1 UNK -0.5000
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4 O4 32.2330 36.2720 64.2660 O.3 1 UNK 0.0000
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5 O5 34.4380 37.2260 64.6350 O.3 1 UNK 0.0000
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9 O9 36.1410 36.9080 66.2990 O.3 1 UNK 0.0000
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10 C10 35.9000 36.6740 67.7220 C.3 1 UNK 0.0000
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11 C11 36.8430 35.6040 68.3250 C.3 1 UNK 0.0000
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13 C13 38.3340 35.8190 68.0050 C.3 1 UNK 0.0000
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| 22 |
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14 O14 38.9680 36.7390 68.9410 O.3 1 UNK 0.0000
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15 C15 38.9170 34.3800 68.0680 C.3 1 UNK 0.0000
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17 C17 37.7020 33.4330 68.0430 C.3 1 UNK 0.0000
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18 N18 37.7490 32.4140 67.0000 N.pl3 1 UNK 0.0000
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| 27 |
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19 C19 37.3330 32.5640 65.6990 C.2 1 UNK 0.0000
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| 28 |
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20 N20 37.4260 31.4160 65.0020 N.2 1 UNK 0.0000
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| 35 |
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| 36 |
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28 C28 38.1360 31.1070 67.1160 C.2 1 UNK 0.0000
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| 37 |
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29 P29 31.8380 36.5320 62.8230 P.3 1 UNK 0.0000
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| 38 |
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30 O30 30.5520 37.2060 62.6090 O.co2 1 UNK -0.6667
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| 39 |
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31 O31 32.7670 37.0530 61.8110 O.co2 1 UNK -0.6667
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| 40 |
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32 O32 31.4010 35.2300 62.3110 O.co2 1 UNK -0.6667
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| 41 |
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33 H35 34.8580 36.3880 67.8860 H 1 UNK 0.0000
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| 42 |
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34 H36 36.0770 37.6130 68.2530 H 1 UNK 0.0000
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| 43 |
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35 H37 36.7180 35.5890 69.4090 H 1 UNK 0.0000
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| 44 |
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36 H38 38.4430 36.1970 66.9850 H 1 UNK 0.0000
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37 H39 39.7040 37.1990 68.3990 H 1 UNK 0.0000
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38 H40 39.5780 34.2020 67.2210 H 1 UNK 0.0000
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39 H41 39.7880 35.0740 69.6310 H 1 UNK 0.0000
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40 H42 37.6070 32.9210 69.0130 H 1 UNK 0.0000
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41 H43 36.9360 33.4930 65.3270 H 1 UNK 0.0000
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42 H44 39.0320 27.5540 66.7550 H 1 UNK 0.0000
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43 H45 39.1870 28.7090 69.8250 H 1 UNK 0.0000
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| 52 |
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44 H46 39.3090 27.3860 68.6960 H 1 UNK 0.0000
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| 53 |
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@<TRIPOS>BOND
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1 1 2 ar
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2 1 3 ar
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3 1 4 1
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@<TRIPOS>SUBSTRUCTURE
|
| 101 |
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1 UNK 7 GROUP 4 A **** 0
|
| 102 |
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|
1tq4_ligand_GTP_321_dock/pro_lig_topology.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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1tq4_ligand_GTP_321_dock/protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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1tq4_ligand_GTP_321_dock/system.pdb
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The diff for this file is too large to render.
See raw diff
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