Project name: query_structure

Chain sequence(s)	A: DRDSCVDKSRCAKYGYYQECQDCCKNAGHNGGTCMFFKCKCA
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                                          (00:00:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:26)

• Minimal score value: -3.8414
• Maximal score value: 2.4479
• Average score: -1.1844
• Total score value: -49.7433

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	D	A	-2.5196
2	R	A	-2.4771
3	D	A	-3.1371
4	S	A	-2.6074
5	C	A	-2.3864
6	V	A	-1.9013
7	D	A	-2.6434
8	K	A	-3.3803
9	S	A	0.0000
10	R	A	-2.5768
11	C	A	-0.8683
12	A	A	0.4834
13	K	A	0.5333
14	Y	A	1.6617
15	G	A	1.1537
16	Y	A	0.6558
17	Y	A	-0.9044
18	Q	A	-2.2658
19	E	A	-3.0442
20	C	A	0.0000
21	Q	A	-2.7507
22	D	A	-3.8414
23	C	A	-2.6841
24	C	A	0.0000
25	K	A	-3.6389
26	N	A	-2.9033
27	A	A	-2.1341
28	G	A	-2.1616
29	H	A	-1.7774
30	N	A	-2.5963
31	G	A	-2.3175
32	G	A	-1.1979
33	T	A	0.4453
34	C	A	0.0000
35	M	A	1.8361
36	F	A	2.4479
37	F	A	1.6308
38	K	A	-0.4458
39	C	A	0.0000
40	K	A	-0.1096
41	C	A	-0.6002
42	A	A	-0.7204