Project name: modlira_agg1

Chain sequence(s)	A: HAEGTFTSDVSPYLEGQAAKEFIAWLVKGR
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                                          (00:00:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:17)

• Minimal score value: -2.6644
• Maximal score value: 2.071
• Average score: -0.1601
• Total score value: -4.8039

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	H	A	-1.4590
2	A	A	-1.8552
3	E	A	-2.6644
4	G	A	-1.6643
5	T	A	-0.5039
6	F	A	0.1286
7	T	A	0.0045
8	S	A	-0.4594
9	D	A	-0.6614
10	V	A	1.1374
11	S	A	0.2520
12	P	A	-0.0599
13	Y	A	0.6286
14	L	A	0.8713
15	E	A	-0.8015
16	G	A	-0.5048
17	Q	A	-0.8808
18	A	A	-0.3786
19	A	A	-0.0554
20	K	A	-0.9203
21	E	A	-0.8257
22	F	A	1.9161
23	I	A	2.0710
24	A	A	0.9123
25	W	A	1.4447
26	L	A	1.4298
27	V	A	1.3915
28	K	A	-0.6338
29	G	A	-0.9919
30	R	A	-1.6714