Project name: comprehensive_iter1

Chain sequence(s)	A: GIVEQCCTSICSLDQLEDYCNDKDHELCGSHLVEALYLVCGERGFFYTPKK
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                                          (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:59)

• Minimal score value: -4.5983
• Maximal score value: 2.8317
• Average score: -1.0983
• Total score value: -56.0108

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	-1.1457
2	I	A	-0.8784
3	V	A	0.0000
4	E	A	-2.0636
5	Q	A	-1.4547
6	C	A	0.0000
7	C	A	0.0000
8	T	A	-0.4201
9	S	A	0.8518
10	I	A	2.7981
11	C	A	0.0000
12	S	A	-0.4202
13	L	A	-1.6422
14	D	A	-3.0307
15	Q	A	-2.2579
16	L	A	-1.6788
17	E	A	-3.3189
18	D	A	-3.9679
19	Y	A	-2.9669
20	C	A	-3.0382
21	N	A	-3.9538
22	D	A	-4.5983
23	K	A	-4.3442
24	D	A	-3.9566
25	H	A	-3.3112
26	E	A	-3.0073
27	L	A	-1.4397
28	C	A	-1.1210
29	G	A	-0.8815
30	S	A	-0.9207
31	H	A	-1.4995
32	L	A	0.0000
33	V	A	0.3010
34	E	A	-0.7482
35	A	A	0.2208
36	L	A	0.0000
37	Y	A	1.2508
38	L	A	1.9511
39	V	A	1.0698
40	C	A	0.0000
41	G	A	-0.6843
42	E	A	-2.4246
43	R	A	-2.3351
44	G	A	-0.5631
45	F	A	1.2014
46	F	A	2.8317
47	Y	A	2.0371
48	T	A	0.1860
49	P	A	-1.2590
50	K	A	-2.7884
51	K	A	-2.5897