Project name: fold_rfinf_26_12024_10_30_13_29_model_0

Chain sequence(s)	B: MAAIENEKKKEIKNVTLNYQVAAKAAKSEEEAKKLLAKAEEKVKKIEEE
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                                          (00:02:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:20)

• Minimal score value: -5.2527
• Maximal score value: 0.9609
• Average score: -2.6713
• Total score value: -130.8952

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	0.9609
2	A	B	0.0436
3	A	B	-0.2966
4	I	B	-0.1058
5	E	B	-2.5759
6	N	B	-3.2952
7	E	B	-3.9705
8	K	B	-4.3755
9	K	B	-5.0373
10	K	B	-5.2527
11	E	B	-4.7972
12	I	B	-4.2482
13	K	B	-3.8902
14	N	B	-3.3189
15	V	B	-2.1223
16	T	B	-1.5750
17	L	B	-0.3842
18	N	B	-0.9152
19	Y	B	-0.8899
20	Q	B	-0.3092
21	V	B	0.8683
22	A	B	0.0748
23	A	B	0.0000
24	K	B	-1.8509
25	A	B	-0.8571
26	A	B	-2.2865
27	K	B	-2.7268
28	S	B	-3.1516
29	E	B	-4.1237
30	E	B	-4.1204
31	E	B	-3.5049
32	A	B	-3.2251
33	K	B	-3.6446
34	K	B	-3.1979
35	L	B	-2.3026
36	L	B	-1.7566
37	A	B	-2.3311
38	K	B	-3.1557
39	A	B	0.0000
40	E	B	-3.6015
41	E	B	-4.3927
42	K	B	-3.9679
43	V	B	-4.2881
44	K	B	-4.9479
45	K	B	-4.6995
46	I	B	-4.0969
47	E	B	-5.0102
48	E	B	-4.4768
49	E	B	-3.7660