Project name: comprehensive_iter2_improved

Chain sequence(s)	A: GIVEQCCTSICSLDQLEDYCNDKEHELCGSHLVEALYLVCGDRGFFYTPKK
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]                                                (00:00:01)
[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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:48)

• Minimal score value: -3.9647
• Maximal score value: 2.5767
• Average score: -1.0717
• Total score value: -54.6566

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	-1.0200
2	I	A	-0.9370
3	V	A	0.0000
4	E	A	-1.8822
5	Q	A	-1.3166
6	C	A	0.0000
7	C	A	-0.4094
8	T	A	-0.4201
9	S	A	0.6228
10	I	A	2.2444
11	C	A	0.0000
12	S	A	-0.6148
13	L	A	-1.7457
14	D	A	-3.0938
15	Q	A	-2.3712
16	L	A	0.0000
17	E	A	-3.1932
18	D	A	-3.7380
19	Y	A	-2.7367
20	C	A	-2.7884
21	N	A	-3.5416
22	D	A	-3.7792
23	K	A	-3.9647
24	E	A	-3.6998
25	H	A	-3.0590
26	E	A	-2.8804
27	L	A	-1.5631
28	C	A	-0.9082
29	G	A	-0.8407
30	S	A	-0.9082
31	H	A	-1.4650
32	L	A	0.0000
33	V	A	0.1932
34	E	A	-0.8352
35	A	A	0.1082
36	L	A	0.0000
37	Y	A	1.0966
38	L	A	1.7204
39	V	A	0.6560
40	C	A	0.0000
41	G	A	-0.8147
42	D	A	-2.4463
43	R	A	-2.3588
44	G	A	-0.6040
45	F	A	1.0287
46	F	A	2.5767
47	Y	A	1.7103
48	T	A	0.0004
49	P	A	-1.3025
50	K	A	-2.8017
51	K	A	-2.5741