Project name: fold_rfinf_32_12024_10_30_13_30_model_0

Chain sequence(s)	B: SSFSDFRFIAELQAKAEKASPEEAEKIKAEMAAYFAEK
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]                                                (00:00:01)
[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 B chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:57)

• Minimal score value: -4.5446
• Maximal score value: 2.0171
• Average score: -1.6434
• Total score value: -62.4485

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	S	B	0.3980
2	S	B	0.6233
3	F	B	2.0171
4	S	B	0.8945
5	D	B	0.0000
6	F	B	1.6745
7	R	B	-0.5685
8	F	B	0.2611
9	I	B	-0.1828
10	A	B	-0.9909
11	E	B	-2.3407
12	L	B	0.0000
13	Q	B	-2.6473
14	A	B	-2.4117
15	K	B	-3.3124
16	A	B	-3.8754
17	E	B	-3.5434
18	K	B	-3.2421
19	A	B	-2.9770
20	S	B	-2.4101
21	P	B	-2.6839
22	E	B	-3.7586
23	E	B	-4.1646
24	A	B	-4.3025
25	E	B	-4.5446
26	K	B	-4.4974
27	I	B	0.0000
28	K	B	-3.9197
29	A	B	-2.5621
30	E	B	-2.5761
31	M	B	-1.2699
32	A	B	-0.6272
33	A	B	-0.8065
34	Y	B	-0.3702
35	F	B	0.6768
36	A	B	-0.5354
37	E	B	-1.9332
38	K	B	-1.9396