Project name: fold_rfinf_1_22024_10_30_13_27_model_2

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                                          (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:48)

• Minimal score value: -4.2586
• Maximal score value: 1.0245
• Average score: -1.7047
• Total score value: -73.3031

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	-1.3764
2	A	B	-2.0441
3	K	B	-3.5361
4	E	B	-3.7114
5	A	B	-3.0164
6	E	B	-3.7994
7	T	B	-2.8388
8	Q	B	-2.8639
9	Q	B	-2.9539
10	T	B	-1.3044
11	Y	B	-0.0276
12	K	B	-1.4588
13	T	B	-0.5824
14	I	B	0.9384
15	L	B	0.2567
16	N	B	-1.0457
17	A	B	0.2866
18	L	B	1.0245
19	K	B	-0.8090
20	L	B	0.5895
21	K	B	-1.0793
22	V	B	0.2289
23	R	B	-0.9111
24	P	B	-0.3513
25	V	B	0.4347
26	T	B	-1.0700
27	P	B	-1.7396
28	E	B	-3.1800
29	Q	B	-2.9312
30	E	B	-3.1678
31	A	B	-3.0989
32	E	B	-4.2586
33	A	B	-3.3263
34	K	B	-3.7727
35	A	B	-2.9148
36	K	B	-3.1569
37	A	B	-2.2308
38	E	B	-2.9958
39	A	B	-1.5808
40	L	B	-0.2893
41	S	B	-1.1617
42	K	B	-1.9448
43	A	B	-0.5324