Project name: gp96 peptide [mutate: LK6A, LK7A]

Chain sequence(s)	A: GLCCVLLTFGSVRAD
Selected Chain(s)	A
Distance of aggregation	5 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	LK7A,LK6A
Energy difference between WT (input) and mutated protein (by FoldX)	0.467573 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:34)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:41)

• Minimal score value: -2.0607
• Maximal score value: 1.7052
• Average score: -0.0616
• Total score value: -0.9235

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	G	A	-0.2028
2	L	A	1.5988
3	C	A	1.1146
4	C	A	0.8444
5	V	A	0.4976
6	K	A	-1.8931	mutated: LK6A
7	K	A	-2.0607	mutated: LK7A
8	T	A	-0.0539
9	F	A	1.7052
10	G	A	-0.1398
11	S	A	0.1089
12	V	A	1.4070
13	R	A	-1.5073
14	A	A	-0.5626
15	D	A	-1.7798