Project name: spytag

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

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                                          (00:00:08)
[INFO]       Auto_mut: Residue number 7 from chain A and a score of 3.630 omitted from automated   
                       muatation (excluded by the user).                                           (00:00:08)
[INFO]       Auto_mut: Residue number 6 from chain A and a score of 3.014 omitted from automated   
                       muatation (excluded by the user).                                           (00:00:08)
[INFO]       Auto_mut: Residue number 8 from chain A and a score of 2.844 omitted from automated   
                       muatation (excluded by the user).                                           (00:00:08)
[INFO]       Auto_mut: Residue number 9 from chain A and a score of 1.784 omitted from automated   
                       muatation (excluded by the user).                                           (00:00:08)
[INFO]       Auto_mut: Residue number 5 from chain A and a score of 1.378 omitted from automated   
                       muatation (excluded by the user).                                           (00:00:08)
[INFO]       Auto_mut: Residue number 3 from chain A and a score of 0.699 omitted from automated   
                       muatation (excluded by the user).                                           (00:00:08)
[INFO]       Auto_mut: Residue number 4 from chain A and a score of 0.642 omitted from automated   
                       muatation (excluded by the user).                                           (00:00:08)
[INFO]       Auto_mut: Residue number 11 from chain A and a score of -0.160 omitted from automated 
                       muatation (excluded by the user).                                           (00:00:08)
[CRITICAL]   Auto_mut: Couldn't find residues suitable for automated mutations (exceeding a        
                       threshold of -0.20). No automated mutations performed.                      (00:00:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:08)

• Minimal score value: -2.1119
• Maximal score value: 3.6297
• Average score: 0.3212
• Total score value: 5.1389

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	-0.9410
2	K	A	-1.1168
3	V	A	0.6994
4	P	A	0.6425
5	T	A	1.3783
6	I	A	3.0141
7	V	A	3.6297
8	M	A	2.8442
9	V	A	1.7845
10	D	A	-0.4042
11	A	A	-0.1601
12	Y	A	-0.2349
13	K	A	-1.6794
14	R	A	-2.1119
15	Y	A	-0.7763
16	K	A	-1.4292