Project name: fold_rfinf_26_22024_10_30_13_29_model_0

Chain sequence(s)	B: MSAIKNEQEKEIKNVTANYAVAAAKAKDAAEAAKLKAQAAAEIAKIKAE
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                                          (00:01:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:44)

• Minimal score value: -5.3038
• Maximal score value: 0.6961
• Average score: -2.16
• Total score value: -105.8405

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	M	B	0.6961
2	S	B	-0.4125
3	A	B	-0.6617
4	I	B	-0.6560
5	K	B	-3.1192
6	N	B	-3.7059
7	E	B	-4.1525
8	Q	B	-4.4663
9	E	B	-5.1152
10	K	B	-5.3038
11	E	B	-4.9175
12	I	B	-3.7709
13	K	B	-4.0736
14	N	B	-3.5120
15	V	B	-2.1410
16	T	B	-1.6469
17	A	B	-1.1534
18	N	B	-1.1584
19	Y	B	-0.9242
20	A	B	-0.1614
21	V	B	0.6877
22	A	B	-0.5678
23	A	B	-1.3163
24	A	B	-0.7826
25	K	B	-2.0452
26	A	B	-2.3714
27	K	B	-3.1948
28	D	B	-3.1266
29	A	B	-1.6904
30	A	B	-1.8310
31	E	B	-2.9282
32	A	B	-2.3937
33	A	B	-1.9321
34	K	B	-2.6976
35	L	B	-2.0304
36	K	B	-2.4025
37	A	B	-1.8667
38	Q	B	-2.0405
39	A	B	0.0000
40	A	B	-1.0501
41	A	B	-1.3037
42	E	B	-1.8303
43	I	B	-1.7487
44	A	B	-1.6461
45	K	B	-2.6386
46	I	B	-2.7224
47	K	B	-3.2967
48	A	B	-2.2069
49	E	B	-2.5106