Project name: I20T_2mer_af3

Status: done

Started: 2026-08-07 08:23:44
Chain sequence(s) A: TSESGELHGLTTEEEFVEGTYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
B: TSESGELHGLTTEEEFVEGTYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
input PDB
Selected Chain(s) A,B
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]                                                (00:00:00)
[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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:53)
[INFO]       AutoMutEv:Residue number 73 from chain B and a score of 2.030 (valine) selected for   
                       automated mutation                                                          (00:01:54)
[INFO]       AutoMutEv:Residue number 73 from chain A and a score of 1.719 (valine) selected for   
                       automated mutation                                                          (00:01:54)
[INFO]       AutoMutEv:Residue number 62 from chain A and a score of 1.662 (leucine) selected for  
                       automated mutation                                                          (00:01:54)
[INFO]       AutoMutEv:Residue number 62 from chain B and a score of 1.655 (leucine) selected for  
                       automated mutation                                                          (00:01:54)
[INFO]       AutoMutEv:Residue number 63 from chain A and a score of 1.341 (leucine) selected for  
                       automated mutation                                                          (00:01:54)
[INFO]       AutoMutEv:Residue number 63 from chain B and a score of 1.322 (leucine) selected for  
                       automated mutation                                                          (00:01:54)
[INFO]       AutoMutEv:Mutating residue number 73 from chain B (valine) into threonine             (00:01:54)
[INFO]       AutoMutEv:Mutating residue number 73 from chain B (valine) into methionine            (00:01:54)
[INFO]       AutoMutEv:Mutating residue number 73 from chain B (valine) into alanine               (00:01:54)
[INFO]       AutoMutEv:Mutating residue number 73 from chain A (valine) into threonine             (00:01:59)
[INFO]       AutoMutEv:Mutating residue number 73 from chain A (valine) into alanine               (00:01:59)
[INFO]       AutoMutEv:Mutating residue number 73 from chain A (valine) into methionine            (00:02:01)
[INFO]       AutoMutEv:Mutating residue number 62 from chain A (leucine) into methionine           (00:02:04)
[INFO]       AutoMutEv:Mutating residue number 62 from chain B (leucine) into methionine           (00:02:04)
[INFO]       AutoMutEv:Mutating residue number 63 from chain A (leucine) into methionine           (00:02:09)
[INFO]       AutoMutEv:Mutating residue number 63 from chain B (leucine) into methionine           (00:02:12)
[INFO]       AutoMutEv:Effect of mutation residue number 73 from chain B (valine) into threonine:  
                       Energy difference: 0.1508 kcal/mol, Difference in average score from the    
                       base case: -0.0403                                                          (00:02:19)
[INFO]       AutoMutEv:Effect of mutation residue number 73 from chain B (valine) into alanine:    
                       Energy difference: 0.8970 kcal/mol, Difference in average score from the    
                       base case: -0.0360                                                          (00:02:19)
[INFO]       AutoMutEv:Effect of mutation residue number 73 from chain B (valine) into methionine: 
                       Energy difference: -0.5087 kcal/mol, Difference in average score from the   
                       base case: -0.0198                                                          (00:02:19)
[INFO]       AutoMutEv:Effect of mutation residue number 73 from chain A (valine) into threonine:  
                       Energy difference: 0.2394 kcal/mol, Difference in average score from the    
                       base case: -0.0328                                                          (00:02:19)
[INFO]       AutoMutEv:Effect of mutation residue number 73 from chain A (valine) into alanine:    
                       Energy difference: 0.8783 kcal/mol, Difference in average score from the    
                       base case: -0.0300                                                          (00:02:19)
[INFO]       AutoMutEv:Effect of mutation residue number 73 from chain A (valine) into methionine: 
                       Energy difference: -0.5267 kcal/mol, Difference in average score from the   
                       base case: -0.0200                                                          (00:02:19)
[INFO]       AutoMutEv:Effect of mutation residue number 62 from chain A (leucine) into            
                       methionine: Energy difference: -0.0105 kcal/mol, Difference in average      
                       score from the base case: -0.0170                                           (00:02:19)
[INFO]       AutoMutEv:Effect of mutation residue number 62 from chain B (leucine) into            
                       methionine: Energy difference: 0.0659 kcal/mol, Difference in average score 
                       from the base case: -0.0178                                                 (00:02:19)
[INFO]       AutoMutEv:Effect of mutation residue number 63 from chain A (leucine) into            
                       methionine: Energy difference: -0.1141 kcal/mol, Difference in average      
                       score from the base case: 0.0008                                            (00:02:19)
[INFO]       AutoMutEv:Effect of mutation residue number 63 from chain B (leucine) into            
                       methionine: Energy difference: 0.1395 kcal/mol, Difference in average score 
                       from the base case: 0.0002                                                  (00:02:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:21)
Show buried residues
Minimal score value
-3.242
Maximal score value
2.0299
Average score
-0.6802
Total score value
-107.4768
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 T A -0.9876
2 S A -1.5769
3 E A -2.2974
4 S A -1.6820
5 G A -1.5790
6 E A -1.8416
7 L A -0.1070
8 H A -0.6763
9 G A -0.2944
10 L A 1.1645
11 T A -0.5222
12 T A -1.7526
13 E A -3.2420
14 E A -3.1040
15 E A -2.6151
16 F A -1.3620
17 V A -0.5226
18 E A -1.8211
19 G A -0.8371
20 T A -0.7971
21 Y A -0.7844
22 K A -1.9604
23 V A -1.2888
24 E A -2.5310
25 I A -1.6880
26 D A -2.2758
27 T A 0.0000
28 K A -1.3809
29 S A -0.8708
30 Y A 0.1830
31 W A 0.0361
32 K A -0.7327
33 A A 0.2564
34 L A 1.2377
35 G A 0.1973
36 I A 0.5209
37 S A -0.0410
38 P A -0.1846
39 F A 0.0000
40 H A 0.0000
41 E A -1.1194
42 H A -1.5201
43 A A 0.0000
44 E A -1.5893
45 V A 0.0000
46 V A 0.0000
47 F A 0.0000
48 T A -1.0579
49 A A 0.0000
50 N A 0.0000
51 D A -2.4002
52 S A -1.5238
53 G A -1.1812
54 P A -1.9911
55 R A -2.4057
56 R A -2.1179
57 Y A -0.2006
58 T A 0.2761
59 I A 0.8344
60 A A 0.6936
61 A A 0.7781
62 L A 1.6617
63 L A 1.3408
64 S A 0.6677
65 P A 0.3598
66 Y A 1.2443
67 S A 0.9278
68 Y A 0.0000
69 S A 0.8356
70 T A 0.0000
71 T A 0.9342
72 A A 0.0000
73 V A 1.7191
74 V A 0.7219
75 T A -0.8926
76 N A -2.0551
77 P A -2.1901
78 K A -3.0122
79 E A -2.7625
1 T B -0.8338
2 S B -1.6151
3 E B -2.3155
4 S B -1.6920
5 G B -1.5866
6 E B -1.8460
7 L B -0.0836
8 H B -0.6612
9 G B -0.2859
10 L B 1.1891
11 T B -0.4811
12 T B -1.6160
13 E B -3.1901
14 E B -3.0631
15 E B -2.5543
16 F B -1.2513
17 V B -0.4829
18 E B -1.8300
19 G B -0.8127
20 T B -0.7912
21 Y B -0.7561
22 K B -1.9711
23 V B -1.3100
24 E B -2.5333
25 I B -1.6814
26 D B -2.2213
27 T B 0.0000
28 K B -1.5030
29 S B -0.9898
30 Y B 0.0103
31 W B 0.0000
32 K B -1.0936
33 A B 0.0838
34 L B 1.1544
35 G B 0.0940
36 I B 0.4275
37 S B -0.1229
38 P B -0.2590
39 F B 0.0000
40 H B 0.0000
41 E B -1.1180
42 H B -1.5152
43 A B 0.0000
44 E B -1.5932
45 V B 0.0000
46 V B 0.0000
47 F B 0.0000
48 T B -1.0685
49 A B 0.0000
50 N B -1.8331
51 D B -2.4583
52 S B -1.5660
53 G B -1.2295
54 P B -2.0135
55 R B -2.4218
56 R B -2.0670
57 Y B -0.1201
58 T B 0.3856
59 I B 0.8920
60 A B 0.7384
61 A B 0.7567
62 L B 1.6547
63 L B 1.3217
64 S B 0.6712
65 P B 0.3356
66 Y B 1.2527
67 S B 0.9228
68 Y B 0.0000
69 S B 0.8325
70 T B 0.0000
71 T B 0.9868
72 A B 0.0000
73 V B 2.0299
74 V B 0.8669
75 T B -0.8320
76 N B -2.0544
77 P B -2.1953
78 K B -3.0145
79 E B -2.7640
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
VM73A -0.5267 -0.02 View CSV PDB
VM73B -0.5087 -0.0198 View CSV PDB
LM62A -0.0105 -0.017 View CSV PDB
LM62B 0.0659 -0.0178 View CSV PDB
VT73B 0.1508 -0.0403 View CSV PDB
VT73A 0.2394 -0.0328 View CSV PDB
LM63A -0.1141 0.0008 View CSV PDB
LM63B 0.1395 0.0002 View CSV PDB