Project name: Ab1-42_caryophyllene_pocket1_50 ns

Chain sequence(s)	A: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:35)

• Minimal score value: -3.1989
• Maximal score value: 2.7436
• Average score: -0.4331
• Total score value: -17.7577

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
1	D	A	-2.0149
2	A	A	-1.5346
3	E	A	-2.5574
4	F	A	-2.1137
5	R	A	-3.1989
6	H	A	-2.7782
7	D	A	-2.5065
8	S	A	-1.8772
9	G	A	0.0000
10	Y	A	-1.0129
11	E	A	-2.3563
12	V	A	-1.5824
13	H	A	-1.6911
14	H	A	-1.5517
15	Q	A	-0.3479
16	K	A	-0.0005
17	L	A	0.7211
18	V	A	2.1324
19	F	A	2.6470
20	F	A	1.7998
21	A	A	0.5100
22	E	A	-1.9539
23	D	A	-2.3406
24	V	A	0.0000
25	G	A	-1.8515
26	S	A	-2.3401
27	N	A	-2.7785
28	K	A	-2.2127
29	G	A	-0.1668
30	A	A	0.4502
31	I	A	0.5974
32	I	A	1.9097
33	G	A	0.0000
34	L	A	1.8251
35	M	A	2.5984
36	V	A	2.4092
37	G	A	0.7503
38	G	A	0.0000
39	V	A	0.0000
40	V	A	1.9164
41	I	A	2.7436