-
Notifications
You must be signed in to change notification settings - Fork 7
/
Copy pathhasil.txt
47 lines (44 loc) · 4.15 KB
/
hasil.txt
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
AutoDock Vina v1.2.3
#################################################################
# If you used AutoDock Vina in your work, please cite: #
# #
# J. Eberhardt, D. Santos-Martins, A. F. Tillack, and S. Forli #
# AutoDock Vina 1.2.0: New Docking Methods, Expanded Force #
# Field, and Python Bindings, J. Chem. Inf. Model. (2021) #
# DOI 10.1021/acs.jcim.1c00203 #
# #
# O. Trott, A. J. Olson, #
# AutoDock Vina: improving the speed and accuracy of docking #
# with a new scoring function, efficient optimization and #
# multithreading, J. Comp. Chem. (2010) #
# DOI 10.1002/jcc.21334 #
# #
# Please see https://github.com/ccsb-scripps/AutoDock-Vina for #
# more information. #
#################################################################
Scoring function : vina
Rigid receptor: 4ieh_protein.pdbqt
Ligand: 4ieh_ligand.pdbqt
Grid center: X 12.303 Y 25.141 Z 11.066
Grid size : X 50 Y 40 Z 40
Grid space : 0.375
Exhaustiveness: 8
CPU: 0
Verbosity: 1
Computing Vina grid ... done.
Performing docking (random seed: -1834230276) ...
0% 10 20 30 40 50 60 70 80 90 100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -10.51 0 0
2 -10.44 1.388 2.056
3 -10.01 2.246 3.257
4 -9.927 1.348 1.757
5 -9.853 1.144 3.735
6 -9.849 2.757 3.779
7 -9.664 2.246 3.592
8 -9.453 4.406 12.46
9 -9.238 1.941 3.828