Project name: A?42 [mutate: FL19A, FL20A] [mutate: LA19A, LA20A]

Status: done

Started: 2026-06-01 14:02:35
Settings
Chain sequence(s) A: DAEFRHDSGYEVHHQKLVLLAEDVGSNKGAIIGLMVGGVVIA
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues LA20A,LA19A
Energy difference between WT (input) and mutated protein (by FoldX) 1.04592 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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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 A 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]       FoldX:    Building mutant model                                                       (00:00:11)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:13)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:26)
Show buried residues

Minimal score value
-3.0352
Maximal score value
3.856
Average score
-0.1477
Total score value
-6.2014

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
residue index residue name chain Aggrescan3D score
mutation
1 D A -2.7194
2 A A -2.4178
3 E A -2.5496
4 F A -0.9645
5 R A -2.7335
6 H A -3.0352
7 D A -2.5501
8 S A -1.2960
9 G A -0.5579
10 Y A -0.1686
11 E A -0.9670
12 V A 0.5090
13 H A -1.0270
14 H A -1.2803
15 Q A -1.3988
16 K A -1.5478
17 L A -0.4463
18 V A -0.9574
19 A A -0.8495 mutated: LA19A
20 A A -0.5796 mutated: LA20A
21 A A -0.6467
22 E A -1.9968
23 D A -2.1816
24 V A -0.7760
25 G A -1.3285
26 S A -1.7156
27 N A -2.0365
28 K A -1.6433
29 G A -0.1713
30 A A 0.3509
31 I A 2.3685
32 I A 3.2225
33 G A 2.3451
34 L A 3.0691
35 M A 3.4472
36 V A 2.9578
37 G A 1.9952
38 G A 1.8605
39 V A 3.0341
40 V A 3.8560
41 I A 3.4891
42 A A 1.8362
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Laboratory of Theory of Biopolymers 2018