Project name: fold_rfinf_1_12024_10_30_13_27_model_2

Chain sequence(s)	B: AEKEQKREELYKKLLAAEKFKVRPVTPEQIEKAKKKAEAIIES
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                                          (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)

• Minimal score value: -5.6895
• Maximal score value: 0.9528
• Average score: -2.2966
• Total score value: -98.7518

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	-3.0005
2	E	B	-4.8192
3	K	B	-5.2984
4	E	B	-5.4126
5	Q	B	-5.5370
6	K	B	-5.6895
7	R	B	-5.1113
8	E	B	-4.6560
9	E	B	-4.1411
10	L	B	-1.5097
11	Y	B	-0.9051
12	K	B	-2.4957
13	K	B	-1.9635
14	L	B	-0.0957
15	L	B	-0.6208
16	A	B	-1.1803
17	A	B	-0.7356
18	E	B	-2.1802
19	K	B	-2.1097
20	F	B	-0.3091
21	K	B	-1.4068
22	V	B	0.0059
23	R	B	-1.0653
24	P	B	0.0611
25	V	B	0.9025
26	T	B	-0.7163
27	P	B	-1.3119
28	E	B	-2.7978
29	Q	B	-2.2496
30	I	B	-1.6427
31	E	B	-4.1304
32	K	B	-4.7191
33	A	B	-3.6005
34	K	B	-4.4831
35	K	B	-4.6037
36	K	B	-3.5976
37	A	B	-2.2884
38	E	B	-2.9178
39	A	B	-1.2776
40	I	B	0.8912
41	I	B	0.9528
42	E	B	-0.9920
43	S	B	0.0063