Project name: f1010266504688

Status: done

Started: 2026-08-17 18:37:24
Chain sequence(s) A: GGGGSMMLKKILKIEELDERELIDIEVSGNHLFYANDILTHNSAS
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode No
Automated mutations Yes
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:35)
[INFO]       AutoMutEv:Residue number 7 from chain A and a score of 1.984 (methionine) selected    
                       for automated mutation                                                      (00:00:35)
[INFO]       AutoMutEv:Residue number 23 from chain A and a score of 1.933 (isoleucine) selected   
                       for automated mutation                                                      (00:00:35)
[INFO]       AutoMutEv:Residue number 6 from chain A and a score of 1.724 (methionine) selected    
                       for automated mutation                                                      (00:00:35)
[INFO]       AutoMutEv:Residue number 39 from chain A and a score of 1.691 (leucine) selected for  
                       automated mutation                                                          (00:00:35)
[INFO]       AutoMutEv:Residue number 38 from chain A and a score of 1.601 (isoleucine) selected   
                       for automated mutation                                                      (00:00:35)
[INFO]       AutoMutEv:Residue number 11 from chain A and a score of 1.582 (isoleucine) selected   
                       for automated mutation                                                      (00:00:35)
[INFO]       AutoMutEv:Mutating residue number 7 from chain A (methionine) into arginine           (00:00:35)
[INFO]       AutoMutEv:Mutating residue number 23 from chain A (isoleucine) into threonine         (00:00:35)
[INFO]       AutoMutEv:Mutating residue number 23 from chain A (isoleucine) into leucine           (00:00:35)
[INFO]       AutoMutEv:Mutating residue number 23 from chain A (isoleucine) into methionine        (00:00:44)
[INFO]       AutoMutEv:Mutating residue number 6 from chain A (methionine) into arginine           (00:00:45)
[INFO]       AutoMutEv:Mutating residue number 7 from chain A (methionine) into lysine             (00:00:49)
[INFO]       AutoMutEv:Mutating residue number 6 from chain A (methionine) into lysine             (00:00:54)
[INFO]       AutoMutEv:Mutating residue number 38 from chain A (isoleucine) into threonine         (00:01:00)
[INFO]       AutoMutEv:Mutating residue number 38 from chain A (isoleucine) into leucine           (00:01:04)
[INFO]       AutoMutEv:Mutating residue number 38 from chain A (isoleucine) into methionine        (00:01:17)
[INFO]       AutoMutEv:Mutating residue number 39 from chain A (leucine) into methionine           (00:01:17)
[INFO]       AutoMutEv:Mutating residue number 11 from chain A (isoleucine) into threonine         (00:01:20)
[INFO]       AutoMutEv:Mutating residue number 11 from chain A (isoleucine) into methionine        (00:01:26)
[INFO]       AutoMutEv:Mutating residue number 11 from chain A (isoleucine) into leucine           (00:01:37)
[INFO]       AutoMutEv:Effect of mutation residue number 7 from chain A (methionine) into          
                       arginine: Energy difference: -0.5775 kcal/mol, Difference in average score  
                       from the base case: -0.1753                                                 (00:01:47)
[INFO]       AutoMutEv:Effect of mutation residue number 7 from chain A (methionine) into lysine:  
                       Energy difference: -0.7438 kcal/mol, Difference in average score from the   
                       base case: -0.1665                                                          (00:01:48)
[INFO]       AutoMutEv:Effect of mutation residue number 23 from chain A (isoleucine) into         
                       threonine: Energy difference: -0.0545 kcal/mol, Difference in average score 
                       from the base case: -0.0854                                                 (00:01:48)
[INFO]       AutoMutEv:Effect of mutation residue number 23 from chain A (isoleucine) into         
                       methionine: Energy difference: -0.1302 kcal/mol, Difference in average      
                       score from the base case: -0.0666                                           (00:01:48)
[INFO]       AutoMutEv:Effect of mutation residue number 23 from chain A (isoleucine) into         
                       leucine: Energy difference: -0.0314 kcal/mol, Difference in average score   
                       from the base case: -0.0168                                                 (00:01:48)
[INFO]       AutoMutEv:Effect of mutation residue number 6 from chain A (methionine) into          
                       arginine: Energy difference: 0.0709 kcal/mol, Difference in average score   
                       from the base case: -0.2148                                                 (00:01:48)
[INFO]       AutoMutEv:Effect of mutation residue number 6 from chain A (methionine) into lysine:  
                       Energy difference: 0.1178 kcal/mol, Difference in average score from the    
                       base case: -0.1883                                                          (00:01:48)
[INFO]       AutoMutEv:Effect of mutation residue number 39 from chain A (leucine) into            
                       methionine: Energy difference: 0.3587 kcal/mol, Difference in average score 
                       from the base case: -0.0227                                                 (00:01:48)
[INFO]       AutoMutEv:Effect of mutation residue number 38 from chain A (isoleucine) into         
                       threonine: Energy difference: 0.1272 kcal/mol, Difference in average score  
                       from the base case: -0.1815                                                 (00:01:48)
[INFO]       AutoMutEv:Effect of mutation residue number 38 from chain A (isoleucine) into         
                       methionine: Energy difference: -0.1794 kcal/mol, Difference in average      
                       score from the base case: -0.0847                                           (00:01:48)
[INFO]       AutoMutEv:Effect of mutation residue number 38 from chain A (isoleucine) into         
                       leucine: Energy difference: -0.3589 kcal/mol, Difference in average score   
                       from the base case: -0.0401                                                 (00:01:48)
[INFO]       AutoMutEv:Effect of mutation residue number 11 from chain A (isoleucine) into         
                       threonine: Energy difference: 0.1989 kcal/mol, Difference in average score  
                       from the base case: -0.1286                                                 (00:01:48)
[INFO]       AutoMutEv:Effect of mutation residue number 11 from chain A (isoleucine) into         
                       methionine: Energy difference: 0.0833 kcal/mol, Difference in average score 
                       from the base case: -0.0592                                                 (00:01:48)
[INFO]       AutoMutEv:Effect of mutation residue number 11 from chain A (isoleucine) into         
                       leucine: Energy difference: -0.0349 kcal/mol, Difference in average score   
                       from the base case: -0.0287                                                 (00:01:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)
Show buried residues
Minimal score value
-3.6072
Maximal score value
1.9839
Average score
-0.278
Total score value
-12.5079
Download the table (csv)

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 G A -0.8858
2 G A -1.0822
3 G A -0.9657
4 G A -0.5822
5 S A 0.3266
6 M A 1.7241
7 M A 1.9839
8 L A 1.5140
9 K A -0.4894
10 K A -0.9964
11 I A 1.5822
12 L A 1.4444
13 K A -0.0442
14 I A 0.7679
15 E A -1.7563
16 E A -2.1158
17 L A -1.1462
18 D A -2.7817
19 E A -3.6072
20 R A -3.2327
21 E A -1.9108
22 L A 0.7175
23 I A 1.9325
24 D A 0.3965
25 I A 0.3485
26 E A -1.4239
27 V A -0.6654
28 S A -0.8005
29 G A -1.2583
30 N A -1.4874
31 H A -1.1229
32 L A 0.2194
33 F A 1.0926
34 Y A 1.5304
35 A A 0.3532
36 N A -1.0813
37 D A -0.8792
38 I A 1.6009
39 L A 1.6910
40 T A 0.6903
41 H A -0.3567
42 N A 0.0000
43 S A -0.5400
44 A A -0.5639
45 S A -0.6477
Download PDB file
View in 3Dmol

Automated mutations analysis - evolutionary conserved mutations

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated based off an evolutionary approach. The table below shows 2 best scored mutants for each mutated residue. Protein variants are ordered according to the mutation effect they had on protein stability (energetic effect) together with the difference in the average per-residue aggregation score between the wild type and the mutant (in the table green values indicate a positive change, grey are neutral, and orange/red mean destabilizing or more aggregation prone mutants).
Summary for all the mutants can be found in this CSV file .

Mutant
Energetic effect
Score comparison
MK7A -0.7438 -0.1665 View CSV PDB
MR7A -0.5775 -0.1753 View CSV PDB
IM38A -0.1794 -0.0847 View CSV PDB
IT23A -0.0545 -0.0854 View CSV PDB
IM23A -0.1302 -0.0666 View CSV PDB
IL38A -0.3589 -0.0401 View CSV PDB
IL11A -0.0349 -0.0287 View CSV PDB
MR6A 0.0709 -0.2148 View CSV PDB
MK6A 0.1178 -0.1883 View CSV PDB
IM11A 0.0833 -0.0592 View CSV PDB
LM39A 0.3587 -0.0227 View CSV PDB