Project name: fold_rfinf_1_22024_10_30_13_27_model_3

Chain sequence(s)	B: AAKEAETQQTYKTILNALKLKVRPVTPEQEAEAKAKAEALSKA
Selected Chain(s)	B
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 B 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                                          (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:52)

• Minimal score value: -4.1955
• Maximal score value: 1.8759
• Average score: -1.6171
• Total score value: -69.5367

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	A	B	-1.4590
2	A	B	-2.0109
3	K	B	-3.4992
4	E	B	-3.6176
5	A	B	-2.9574
6	E	B	-3.7599
7	T	B	-2.7231
8	Q	B	-2.6307
9	Q	B	-2.7000
10	T	B	-1.0564
11	Y	B	0.0803
12	K	B	-1.4567
13	T	B	-0.1079
14	I	B	1.2858
15	L	B	1.5274
16	N	B	-0.3362
17	A	B	0.5028
18	L	B	1.8759
19	K	B	0.0362
20	L	B	0.8331
21	K	B	-1.1168
22	V	B	0.4887
23	R	B	-1.1785
24	P	B	-0.4229
25	V	B	0.1864
26	T	B	-1.2752
27	P	B	-1.9280
28	E	B	-3.1505
29	Q	B	-3.2052
30	E	B	-3.2182
31	A	B	-3.4358
32	E	B	-4.1955
33	A	B	-3.3595
34	K	B	-3.9006
35	A	B	-3.2953
36	K	B	-3.3324
37	A	B	-2.2372
38	E	B	-3.0328
39	A	B	-1.8047
40	L	B	-0.3640
41	S	B	-1.1625
42	K	B	-1.8828
43	A	B	-0.5399