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Browse files- .gitattributes +7 -0
- 1clu_ligand_PDAGppNHp_200_dock2/MCpath1.xyz +6 -0
- 1clu_ligand_PDAGppNHp_200_dock2/MCpath21.xyz +10 -0
- 1clu_ligand_PDAGppNHp_200_dock2/MCpath32.xyz +16 -0
- 1clu_ligand_PDAGppNHp_200_dock2/MCpath33.xyz +6 -0
- 1clu_ligand_PDAGppNHp_200_dock2/MCpath41.xyz +6 -0
- 1clu_ligand_PDAGppNHp_200_dock2/MCpath42.xyz +453 -0
- 1clu_ligand_PDAGppNHp_200_dock2/MCpath6.xyz +153 -0
- 1clu_ligand_PDAGppNHp_200_dock2/Pro_lig1.h5md +3 -0
- 1clu_ligand_PDAGppNHp_200_dock2/Pro_lig21.h5md +3 -0
- 1clu_ligand_PDAGppNHp_200_dock2/Pro_lig32.h5md +3 -0
- 1clu_ligand_PDAGppNHp_200_dock2/Pro_lig33.h5md +3 -0
- 1clu_ligand_PDAGppNHp_200_dock2/Pro_lig41.h5md +3 -0
- 1clu_ligand_PDAGppNHp_200_dock2/Pro_lig42.h5md +3 -0
- 1clu_ligand_PDAGppNHp_200_dock2/Pro_lig6.h5md +3 -0
- 1clu_ligand_PDAGppNHp_200_dock2/ligand.mol2 +139 -0
- 1clu_ligand_PDAGppNHp_200_dock2/pro_lig_topology.pdb +0 -0
- 1clu_ligand_PDAGppNHp_200_dock2/protein.pdb +0 -0
- 1clu_ligand_PDAGppNHp_200_dock2/system.pdb +0 -0
.gitattributes
CHANGED
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@@ -207,3 +207,10 @@ Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_PDAGppNHp_200_dock2/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_PDAGppNHp_200_dock2/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_PDAGppNHp_200_dock2/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_PDAGppNHp_200_dock2/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_PDAGppNHp_200_dock2/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_PDAGppNHp_200_dock2/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_PDAGppNHp_200_dock2/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_PDAGppNHp_200_dock2/MCpath1.xyz
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1clu_ligand_PDAGppNHp_200_dock2/MCpath21.xyz
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1clu_ligand_PDAGppNHp_200_dock2/MCpath32.xyz
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1clu_ligand_PDAGppNHp_200_dock2/MCpath33.xyz
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1clu_ligand_PDAGppNHp_200_dock2/MCpath41.xyz
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1clu_ligand_PDAGppNHp_200_dock2/MCpath42.xyz
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S 46.8538 53.5745 49.4779
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S 46.9271 53.5228 49.4476
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S 46.8030 53.8031 49.8241
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S 46.8605 53.7568 49.9335
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S 46.8631 53.5226 49.9899
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S 46.8546 53.4524 49.8954
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S 46.8820 53.3845 49.8524
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S 46.8227 53.4676 49.6278
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S 46.7403 53.5013 49.6962
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S 46.6332 53.5669 49.7079
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S 46.5437 53.6009 49.7011
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S 46.5581 53.6222 49.7219
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S 46.5871 53.2677 49.7316
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S 46.5540 53.2308 49.6821
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S 46.5024 53.1192 49.6232
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S 46.4858 53.0277 49.6118
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1clu_ligand_PDAGppNHp_200_dock2/MCpath6.xyz
ADDED
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|
1clu_ligand_PDAGppNHp_200_dock2/Pro_lig1.h5md
ADDED
|
@@ -0,0 +1,3 @@
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|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
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oid sha256:5036b1b89acd7fc4e0a3d5d5cdb14535139e3edfacde492ea402d503ef5faa5c
|
| 3 |
+
size 202992
|
1clu_ligand_PDAGppNHp_200_dock2/Pro_lig21.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 sha256:737e5ff3740397b0a2d7414b6fcf5e887ca9c1b359dbda5b6879a1c16fa4460e
|
| 3 |
+
size 331872
|
1clu_ligand_PDAGppNHp_200_dock2/Pro_lig32.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 sha256:34e5ef11122e34c6d4f7efb2fc2a14bd3ee3c06f5f527ff552ac1716c9e01f72
|
| 3 |
+
size 525192
|
1clu_ligand_PDAGppNHp_200_dock2/Pro_lig33.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:a93c8a47523b4c324163a6fd1965b8348d8973ff4272f81e18cf3a64c1bfdabf
|
| 3 |
+
size 202992
|
1clu_ligand_PDAGppNHp_200_dock2/Pro_lig41.h5md
ADDED
|
@@ -0,0 +1,3 @@
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|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:b0cad6a5a7ea1cc26972769e713d44dd73d8d5ad25ccfbb0d0f432472ae5b964
|
| 3 |
+
size 202992
|
1clu_ligand_PDAGppNHp_200_dock2/Pro_lig42.h5md
ADDED
|
@@ -0,0 +1,3 @@
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|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:8f1aed820dbf797375fa52aea1c34836d2d6d3964a598f9d9383ddb03a261e17
|
| 3 |
+
size 14630420
|
1clu_ligand_PDAGppNHp_200_dock2/Pro_lig6.h5md
ADDED
|
@@ -0,0 +1,3 @@
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|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:416507c5fb504019ffb57ff83dbbf8c4bd61552c0769c761acac431ca47303bc
|
| 3 |
+
size 4948740
|
1clu_ligand_PDAGppNHp_200_dock2/ligand.mol2
ADDED
|
@@ -0,0 +1,139 @@
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|
|
|
| 1 |
+
# Name: 1clu_ligand_PDAGppNHp_200_dock2.mol2
|
| 2 |
+
# Creating user name: LHS-PC
|
| 3 |
+
# Creation time: Thu Sep 17 22:04:54 2020
|
| 4 |
+
|
| 5 |
+
# Modifying user name: LHS-PC
|
| 6 |
+
# Modification time: Thu Sep 17 22:05:45 2020
|
| 7 |
+
|
| 8 |
+
@<TRIPOS>MOLECULE
|
| 9 |
+
1clu_ligand_PDAGppNHp_200_dock2.mol2
|
| 10 |
+
59 62 1 0 0
|
| 11 |
+
SMALL
|
| 12 |
+
USER_CHARGES
|
| 13 |
+
INVALID_CHARGES
|
| 14 |
+
|
| 15 |
+
@<TRIPOS>ATOM
|
| 16 |
+
1 N3G 30.1320 43.4790 40.0120 N.am 1 DBG 0.0000
|
| 17 |
+
2 PG 29.7100 43.1730 41.5600 P.3 1 DBG 0.0000
|
| 18 |
+
3 O1G 29.9890 44.1950 42.5780 O.co2 1 DBG -0.5000
|
| 19 |
+
4 O2G 28.2980 42.9290 41.9000 O.co2 1 DBG -0.5000
|
| 20 |
+
5 PB 30.5370 40.6490 40.9900 P.3 1 DBG 0.0000
|
| 21 |
+
6 O1B 30.6690 39.4710 41.8700 O.co2 1 DBG -0.5000
|
| 22 |
+
7 O2B 29.3800 40.5700 40.0790 O.co2 1 DBG -0.5000
|
| 23 |
+
8 O3A 31.8290 41.1040 40.2890 O.3 1 DBG 0.0000
|
| 24 |
+
9 PA 32.2290 40.4280 38.9670 P.3 1 DBG 0.0000
|
| 25 |
+
10 O1A 32.3080 38.9470 39.0030 O.co2 1 DBG -0.5000
|
| 26 |
+
11 O2A 31.4820 40.8540 37.7730 O.co2 1 DBG -0.5000
|
| 27 |
+
12 O5' 33.7170 40.9540 38.8550 O.3 1 DBG 0.0000
|
| 28 |
+
13 C5' 33.9400 42.2980 38.3480 C.3 1 DBG 0.0000
|
| 29 |
+
14 C4' 35.4580 42.6260 38.1740 C.3 1 DBG 0.0000
|
| 30 |
+
15 O4' 36.0530 41.7770 37.1260 O.3 1 DBG 0.0000
|
| 31 |
+
16 C2' 35.9190 43.9190 36.1760 C.3 1 DBG 0.0000
|
| 32 |
+
17 O2' 36.6100 45.0230 35.5480 O.3 1 DBG 0.0000
|
| 33 |
+
18 C3' 35.6460 44.0980 37.6820 C.3 1 DBG 0.0000
|
| 34 |
+
19 O3' 36.7890 44.7510 38.2830 O.3 1 DBG 0.0000
|
| 35 |
+
20 C1' 36.7410 42.6210 36.1680 C.3 1 DBG 0.0000
|
| 36 |
+
21 N9 36.7780 41.9730 34.8690 N.pl3 1 DBG 0.0000
|
| 37 |
+
22 C4 37.8620 41.7770 34.0720 C.2 1 DBG 0.0000
|
| 38 |
+
23 N3 39.2020 42.0330 34.3240 N.2 1 DBG 0.0000
|
| 39 |
+
24 C2 39.9840 41.7330 33.2950 C.2 1 DBG 0.0000
|
| 40 |
+
25 N2 41.2700 41.8530 33.4420 N.pl3 1 DBG 0.0000
|
| 41 |
+
26 N1 39.6310 41.2310 32.1230 N.am 1 DBG 0.0000
|
| 42 |
+
27 C6 38.3850 40.9550 31.8150 C.2 1 DBG 0.0000
|
| 43 |
+
28 O6 38.1350 40.5220 30.7150 O.2 1 DBG 0.0000
|
| 44 |
+
29 C5 37.4320 41.2390 32.8960 C.2 1 DBG 0.0000
|
| 45 |
+
30 N7 36.0530 41.0620 32.9440 N.2 1 DBG 0.0000
|
| 46 |
+
31 C8 35.6950 41.5450 34.1460 C.2 1 DBG 0.0000
|
| 47 |
+
32 H5'1 33.4900 43.0060 39.0500 H 1 DBG 0.0000
|
| 48 |
+
33 H5'2 33.4470 42.4040 37.3780 H 1 DBG 0.0000
|
| 49 |
+
34 H4' 35.9930 42.4620 39.1130 H 1 DBG 0.0000
|
| 50 |
+
35 H2' 34.9690 43.7560 35.6580 H 1 DBG 0.0000
|
| 51 |
+
36 HO2' 35.9410 45.5410 34.9930 H 1 DBG 0.0000
|
| 52 |
+
37 H3' 34.7500 44.7000 37.8440 H 1 DBG 0.0000
|
| 53 |
+
38 HO3' 36.8850 45.6120 37.7890 H 1 DBG 0.0000
|
| 54 |
+
39 H1' 37.7760 42.7980 36.5070 H 1 DBG 0.0000
|
| 55 |
+
40 H21 41.8200 41.8620 32.5780 H 1 DBG 0.0000
|
| 56 |
+
41 H22 41.5120 42.5070 34.1820 H 1 DBG 0.0000
|
| 57 |
+
42 HN1 40.3430 41.0030 31.4450 H 1 DBG 0.0000
|
| 58 |
+
43 H8 34.6880 41.6220 34.5230 H 1 DBG 0.0000
|
| 59 |
+
44 C45 29.2600 46.4590 37.2180 C.ar 1 DBG 0.0000
|
| 60 |
+
45 C46 30.2740 45.5310 37.0120 C.ar 1 DBG 0.0000
|
| 61 |
+
46 C47 30.5410 44.5600 37.9750 C.ar 1 DBG 0.0000
|
| 62 |
+
47 C48 29.7900 44.4950 39.1500 C.ar 1 DBG 0.0000
|
| 63 |
+
48 C49 28.7680 45.4530 39.3570 C.ar 1 DBG 0.0000
|
| 64 |
+
49 C50 28.5250 46.4330 38.4010 C.ar 1 DBG 0.0000
|
| 65 |
+
50 H51 29.0280 47.1920 36.4460 H 1 DBG 0.0000
|
| 66 |
+
51 H52 31.3250 43.8310 37.7910 H 1 DBG 0.0000
|
| 67 |
+
52 H53 27.7340 47.1610 38.5590 H 1 DBG 0.0000
|
| 68 |
+
53 H54 27.1080 46.0220 40.3420 H 1 DBG 0.0000
|
| 69 |
+
54 N55 27.9350 45.4430 40.4340 N.pl3 1 DBG 0.0000
|
| 70 |
+
55 H56 27.7880 44.5210 40.8460 H 1 DBG 0.0000
|
| 71 |
+
56 H1 30.8360 42.8330 39.7010 H 1 DBG 0.0000
|
| 72 |
+
57 N70 30.4910 41.8670 42.0230 N.am 1 DBG 0.0000
|
| 73 |
+
58 H71 30.1190 41.5510 42.8990 H 1 DBG 0.0000
|
| 74 |
+
59 H46 30.8500 45.5570 36.0880 H 1 DBG 0.0000
|
| 75 |
+
@<TRIPOS>BOND
|
| 76 |
+
1 1 2 am
|
| 77 |
+
2 47 1 1
|
| 78 |
+
3 1 56 1
|
| 79 |
+
4 2 3 ar
|
| 80 |
+
5 2 4 ar
|
| 81 |
+
6 2 57 am
|
| 82 |
+
7 5 6 ar
|
| 83 |
+
8 5 7 ar
|
| 84 |
+
9 5 8 1
|
| 85 |
+
10 57 5 am
|
| 86 |
+
11 8 9 1
|
| 87 |
+
12 9 10 ar
|
| 88 |
+
13 9 11 ar
|
| 89 |
+
14 9 12 1
|
| 90 |
+
15 12 13 1
|
| 91 |
+
16 13 14 1
|
| 92 |
+
17 13 32 1
|
| 93 |
+
18 13 33 1
|
| 94 |
+
19 14 15 1
|
| 95 |
+
20 14 18 1
|
| 96 |
+
21 14 34 1
|
| 97 |
+
22 15 20 1
|
| 98 |
+
23 16 17 1
|
| 99 |
+
24 18 16 1
|
| 100 |
+
25 16 20 1
|
| 101 |
+
26 16 35 1
|
| 102 |
+
27 17 36 1
|
| 103 |
+
28 18 19 1
|
| 104 |
+
29 18 37 1
|
| 105 |
+
30 19 38 1
|
| 106 |
+
31 20 21 1
|
| 107 |
+
32 20 39 1
|
| 108 |
+
33 21 22 1
|
| 109 |
+
34 21 31 1
|
| 110 |
+
35 22 23 1
|
| 111 |
+
36 22 29 2
|
| 112 |
+
37 23 24 2
|
| 113 |
+
38 24 25 1
|
| 114 |
+
39 24 26 1
|
| 115 |
+
40 25 40 1
|
| 116 |
+
41 25 41 1
|
| 117 |
+
42 27 26 am
|
| 118 |
+
43 26 42 1
|
| 119 |
+
44 27 28 2
|
| 120 |
+
45 29 27 1
|
| 121 |
+
46 30 29 1
|
| 122 |
+
47 31 30 2
|
| 123 |
+
48 31 43 1
|
| 124 |
+
49 45 44 ar
|
| 125 |
+
50 44 49 ar
|
| 126 |
+
51 44 50 1
|
| 127 |
+
52 46 45 ar
|
| 128 |
+
53 45 59 1
|
| 129 |
+
54 46 47 ar
|
| 130 |
+
55 46 51 1
|
| 131 |
+
56 47 48 ar
|
| 132 |
+
57 48 49 ar
|
| 133 |
+
58 48 54 1
|
| 134 |
+
59 49 52 1
|
| 135 |
+
60 54 53 1
|
| 136 |
+
61 54 55 1
|
| 137 |
+
62 57 58 1
|
| 138 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 139 |
+
1 DBG 13 GROUP 4 A **** 0 ROOT
|
1clu_ligand_PDAGppNHp_200_dock2/pro_lig_topology.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1clu_ligand_PDAGppNHp_200_dock2/protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1clu_ligand_PDAGppNHp_200_dock2/system.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|