Project name: probe-code

Chain sequence(s)	A: SAVKALFDYKAQREDELTFTKSAIIQNVEKQDGGWWRGDYGGKKQLWFPSNYVEE; P: QPPVPPQRPM
Selected Chain(s)	A,P
Distance of aggregation	10 Å
FoldX usage	No
pH calculations	No
alphaCutter usage	No
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 all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:03)

• Minimal score value: -3.2509
• Maximal score value: 1.1671
• Average score: -1.2049
• Total score value: -78.32

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
5	S	A	-1.7228
6	A	A	-1.4175
7	V	A	0.0000
8	K	A	-1.3898
9	A	A	0.0000
10	L	A	-0.7347
11	F	A	-1.3268
12	D	A	-2.5435
13	Y	A	0.0000
14	K	A	-2.4678
15	A	A	-2.0416
16	Q	A	-2.4408
17	R	A	-2.5322
18	E	A	-2.6057
19	D	A	-2.0427
20	E	A	0.0000
21	L	A	0.0000
22	T	A	-1.2358
23	F	A	0.0000
24	T	A	-1.6742
25	K	A	-1.9944
26	S	A	-0.9948
27	A	A	0.0000
28	I	A	0.5786
29	I	A	0.0000
30	Q	A	-2.0209
31	N	A	-2.8368
32	V	A	-2.5460
33	E	A	-3.2509
34	K	A	-3.2346
35	Q	A	-2.8006
36	D	A	-2.6372
37	G	A	-1.8903
38	G	A	-1.4545
39	W	A	0.0000
40	W	A	-1.7133
41	R	A	-2.1117
42	G	A	0.0000
43	D	A	-1.9483
44	Y	A	-0.8176
45	G	A	-0.8050
46	G	A	-1.3180
47	K	A	-1.8144
48	K	A	-2.7152
49	Q	A	-2.1350
50	L	A	-1.2432
51	W	A	-0.8752
52	F	A	0.0000
53	P	A	0.0000
54	S	A	-1.0737
55	N	A	-0.4763
56	Y	A	0.0000
57	V	A	-1.2744
58	E	A	-2.1734
59	E	A	-2.4677
1	Q	P	-1.0425
2	P	P	-0.5645
3	P	P	0.3358
4	V	P	1.1671
5	P	P	0.1447
6	P	P	-0.5720
7	Q	P	-1.1407
8	R	P	-0.9621
9	P	P	-0.1966
10	M	P	0.7315