Project name: amil_aa

Chain sequence(s)	A: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	Used: no changes made
Dynamic mode	Yes
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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:01)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:32)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:32)
[INFO]       CABS:     Running CABS flex simulation                                                (00:01:08)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:04:23)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:04:23)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:04:23)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:04:23)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:04:23)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:04:23)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:04:23)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:04:23)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:04:23)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:04:24)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:04:24)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:04:24)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:04:24)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:27)

• Minimal score value: -2.9996
• Maximal score value: 4.1588
• Average score: 0.1161
• Total score value: 4.8761

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	D	A	-2.6534
2	A	A	-2.2022
3	E	A	-2.6633
4	F	A	-0.9504
5	R	A	-2.7414
6	H	A	-2.9996
7	D	A	-2.4384
8	S	A	-1.0608
9	G	A	-0.4024
10	Y	A	-0.3839
11	E	A	-1.0370
12	V	A	0.3629
13	H	A	-0.2633
14	H	A	-0.1813
15	Q	A	0.1840
16	K	A	-0.1772
17	L	A	1.3593
18	V	A	1.4985
19	F	A	1.4203
20	F	A	1.0300
21	A	A	0.1781
22	E	A	-1.6226
23	D	A	-1.8372
24	V	A	-0.8778
25	G	A	-2.0666
26	S	A	-2.2122
27	N	A	-2.6153
28	K	A	-2.0244
29	G	A	-0.5108
30	A	A	0.3290
31	I	A	1.6438
32	I	A	2.2466
33	G	A	1.8659
34	L	A	3.1545
35	M	A	3.5178
36	V	A	2.9885
37	G	A	1.7701
38	G	A	2.1605
39	V	A	3.5851
40	V	A	4.1588
41	I	A	3.4018
42	A	A	1.9421