Project name: modsema_agg1

Chain sequence(s)	A: HAEGTFTSDVSPYLEGQAAKEFIAWLVRGRG
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                                          (00:00:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:19)

• Minimal score value: -2.351
• Maximal score value: 1.8915
• Average score: -0.136
• Total score value: -4.2168

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	-1.4051
2	A	A	-0.9754
3	E	A	-2.3510
4	G	A	-1.1162
5	T	A	0.1746
6	F	A	1.0417
7	T	A	0.5087
8	S	A	0.0573
9	D	A	-0.3759
10	V	A	1.2602
11	S	A	0.4925
12	P	A	0.4238
13	Y	A	1.5751
14	L	A	1.3026
15	E	A	-0.5044
16	G	A	0.0000
17	Q	A	-0.3117
18	A	A	-0.1722
19	A	A	-0.0366
20	K	A	-0.8217
21	E	A	-0.5364
22	F	A	1.8915
23	I	A	1.3326
24	A	A	0.1159
25	W	A	1.0257
26	L	A	0.5788
27	V	A	-0.2305
28	R	A	-1.5436
29	G	A	-1.5321
30	R	A	-2.3249
31	G	A	-1.7601