Project name: I20T_4mer_af3

Status: done

Started: 2026-08-07 08:11:40
Chain sequence(s) A: TSESGELHGLTTEEEFVEGTYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
C: TSESGELHGLTTEEEFVEGTYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
B: TSESGELHGLTTEEEFVEGTYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
D: TSESGELHGLTTEEEFVEGTYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
input PDB
Selected Chain(s) A,B,C,D
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                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:57)
[INFO]       AutoMutEv:Residue number 10 from chain D and a score of 1.237 (leucine) selected for  
                       automated mutation                                                          (00:03:59)
[INFO]       AutoMutEv:Residue number 34 from chain A and a score of 1.235 (leucine) selected for  
                       automated mutation                                                          (00:03:59)
[INFO]       AutoMutEv:Residue number 10 from chain C and a score of 1.224 (leucine) selected for  
                       automated mutation                                                          (00:03:59)
[INFO]       AutoMutEv:Residue number 34 from chain D and a score of 1.167 (leucine) selected for  
                       automated mutation                                                          (00:03:59)
[INFO]       AutoMutEv:Residue number 10 from chain A and a score of 1.164 (leucine) selected for  
                       automated mutation                                                          (00:03:59)
[INFO]       AutoMutEv:Residue number 34 from chain C and a score of 1.160 (leucine) selected for  
                       automated mutation                                                          (00:03:59)
[INFO]       AutoMutEv:Mutating residue number 10 from chain D (leucine) into methionine           (00:03:59)
[INFO]       AutoMutEv:Mutating residue number 34 from chain A (leucine) into methionine           (00:03:59)
[INFO]       AutoMutEv:Mutating residue number 10 from chain C (leucine) into methionine           (00:03:59)
[INFO]       AutoMutEv:Mutating residue number 34 from chain D (leucine) into methionine           (00:04:09)
[INFO]       AutoMutEv:Mutating residue number 10 from chain A (leucine) into methionine           (00:04:10)
[INFO]       AutoMutEv:Mutating residue number 34 from chain C (leucine) into methionine           (00:04:10)
[INFO]       AutoMutEv:Effect of mutation residue number 10 from chain D (leucine) into            
                       methionine: Energy difference: -0.2381 kcal/mol, Difference in average      
                       score from the base case: -0.0079                                           (00:04:22)
[INFO]       AutoMutEv:Effect of mutation residue number 34 from chain A (leucine) into            
                       methionine: Energy difference: 0.3917 kcal/mol, Difference in average score 
                       from the base case: -0.0087                                                 (00:04:22)
[INFO]       AutoMutEv:Effect of mutation residue number 10 from chain C (leucine) into            
                       methionine: Energy difference: -0.2283 kcal/mol, Difference in average      
                       score from the base case: -0.0067                                           (00:04:22)
[INFO]       AutoMutEv:Effect of mutation residue number 34 from chain D (leucine) into            
                       methionine: Energy difference: 0.2600 kcal/mol, Difference in average score 
                       from the base case: -0.0066                                                 (00:04:22)
[INFO]       AutoMutEv:Effect of mutation residue number 10 from chain A (leucine) into            
                       methionine: Energy difference: -0.1018 kcal/mol, Difference in average      
                       score from the base case: -0.0062                                           (00:04:22)
[INFO]       AutoMutEv:Effect of mutation residue number 34 from chain C (leucine) into            
                       methionine: Energy difference: 0.2552 kcal/mol, Difference in average score 
                       from the base case: -0.0066                                                 (00:04:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:23)
Show buried residues
Minimal score value
-3.282
Maximal score value
1.237
Average score
-0.7901
Total score value
-249.6772
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 -0.9901
2 S A -1.5775
3 E A -2.2977
4 S A -1.5952
5 G A -1.7672
6 E A -1.8433
7 L A -0.1066
8 H A -0.6745
9 G A -0.2948
10 L A 1.1641
11 T A -0.5231
12 T A -1.7544
13 E A -3.2428
14 E A -3.1046
15 E A -2.6158
16 F A -1.3625
17 V A -0.5228
18 E A -1.8211
19 G A -0.8371
20 T A -0.7971
21 Y A -0.7844
22 K A -1.9607
23 V A -1.2881
24 E A -2.5324
25 I A -1.7067
26 D A -2.2813
27 T A 0.0000
28 K A -1.3527
29 S A -0.8793
30 Y A 0.1521
31 W A 0.0440
32 K A -0.7369
33 A A 0.2515
34 L A 1.2351
35 G A 0.1971
36 I A 0.5182
37 S A -0.0538
38 P A -0.2008
39 F A 0.3498
40 H A 0.0000
41 E A -1.0738
42 H A -1.4978
43 A A 0.0000
44 E A -1.5900
45 V A 0.0000
46 V A 0.0000
47 F A 0.0000
48 T A -1.0144
49 A A 0.0000
50 N A 0.0000
51 D A -2.4002
52 S A -1.5238
53 G A -1.1816
54 P A -1.9918
55 R A -2.2815
56 R A -2.1483
57 Y A -0.3266
58 T A 0.0656
59 I A 0.5916
60 A A 0.3049
61 A A 0.0860
62 L A 0.0000
63 L A 0.4860
64 S A 0.2399
65 P A 0.1339
66 Y A 0.7042
67 S A 0.0000
68 Y A 0.0000
69 S A 0.0000
70 T A 0.0000
71 T A 0.0000
72 A A 0.0000
73 V A 0.7979
74 V A 0.6316
75 T A -0.9212
76 N A -1.9507
77 P A -2.1358
78 K A -3.0139
79 E A -2.7638
1 T B -0.8304
2 S B -1.6117
3 E B -2.3134
4 S B -1.6004
5 G B -1.7745
6 E B -1.8447
7 L B -0.0911
8 H B -0.6638
9 G B -0.2932
10 L B 1.1543
11 T B -0.5504
12 T B -1.6908
13 E B -3.2684
14 E B -3.1328
15 E B -2.6639
16 F B -1.4480
17 V B -0.5627
18 E B -1.8354
19 G B -0.8461
20 T B -0.7840
21 Y B -0.7776
22 K B -1.9700
23 V B -1.3178
24 E B -2.5377
25 I B -1.6928
26 D B -2.2001
27 T B 0.0000
28 K B -1.4197
29 S B -0.9563
30 Y B 0.0562
31 W B -0.1151
32 K B -1.0717
33 A B 0.0680
34 L B 1.0678
35 G B 0.0651
36 I B 0.4358
37 S B -0.1253
38 P B -0.2508
39 F B 0.3346
40 H B 0.0000
41 E B -1.0716
42 H B -1.4853
43 A B 0.0000
44 E B -1.5968
45 V B 0.0000
46 V B 0.0000
47 F B 0.0000
48 T B -1.0065
49 A B 0.0000
50 N B 0.0000
51 D B -2.3962
52 S B -1.5170
53 G B -1.1682
54 P B -1.9682
55 R B -2.2315
56 R B -2.1007
57 Y B -0.2703
58 T B 0.1083
59 I B 0.6040
60 A B 0.3126
61 A B 0.0725
62 L B 0.0000
63 L B 0.4777
64 S B 0.2366
65 P B 0.1107
66 Y B 0.6843
67 S B 0.0000
68 Y B 0.0000
69 S B 0.0000
70 T B 0.0000
71 T B 0.0000
72 A B 0.0000
73 V B 0.9297
74 V B 0.7506
75 T B -0.8577
76 N B -1.9049
77 P B -2.0954
78 K B -2.9958
79 E B -2.7543
1 T C -0.7875
2 S C -1.5302
3 E C -2.2802
4 S C -1.5535
5 G C -1.7006
6 E C -1.6774
7 L C 0.2277
8 H C -0.5083
9 G C -0.2202
10 L C 1.2242
11 T C -0.5536
12 T C -1.6938
13 E C -3.2820
14 E C -3.1393
15 E C -2.6679
16 F C -1.4575
17 V C -0.5968
18 E C -1.7789
19 G C -0.8411
20 T C -0.7755
21 Y C -0.9263
22 K C -1.9241
23 V C -1.2460
24 E C -2.4579
25 I C -1.5979
26 D C -2.1833
27 T C 0.0000
28 K C -1.5549
29 S C -1.0168
30 Y C -0.0194
31 W C 0.0000
32 K C -1.1212
33 A C 0.0718
34 L C 1.1603
35 G C 0.0829
36 I C 0.3563
37 S C -0.1681
38 P C -0.3098
39 F C 0.0000
40 H C 0.0000
41 E C -1.1213
42 H C -1.4805
43 A C 0.0000
44 E C -1.5343
45 V C 0.0000
46 V C 0.0000
47 F C 0.0000
48 T C -1.0661
49 A C 0.0000
50 N C 0.0000
51 D C -2.3931
52 S C -1.5164
53 G C -1.1654
54 P C -1.9978
55 R C -2.2288
56 R C -2.3016
57 Y C -0.5004
58 T C -0.0026
59 I C 0.6198
60 A C 0.0000
61 A C 0.0422
62 L C 0.0000
63 L C 0.5305
64 S C 0.3144
65 P C 0.1881
66 Y C 0.9549
67 S C 0.0000
68 Y C 0.0000
69 S C 0.0000
70 T C 0.0000
71 T C 0.0000
72 A C 0.0000
73 V C 0.6801
74 V C 0.1308
75 T C -1.1893
76 N C -2.0630
77 P C -2.1748
78 K C -2.9980
79 E C -2.7554
1 T D -0.7785
2 S D -1.5249
3 E D -2.2764
4 S D -1.5551
5 G D -1.7012
6 E D -1.6842
7 L D 0.2443
8 H D -0.5062
9 G D -0.2187
10 L D 1.2370
11 T D -0.5566
12 T D -1.7943
13 E D -3.2623
14 E D -3.1283
15 E D -2.6642
16 F D -1.4386
17 V D -0.5548
18 E D -1.8230
19 G D -0.8448
20 T D -0.7836
21 Y D -0.7522
22 K D -1.9233
23 V D -1.2266
24 E D -2.4677
25 I D -1.6118
26 D D -2.1862
27 T D 0.0000
28 K D -1.4630
29 S D -0.9798
30 Y D -0.0105
31 W D 0.0000
32 K D -1.0887
33 A D 0.0866
34 L D 1.1675
35 G D 0.0969
36 I D 0.4034
37 S D -0.1376
38 P D -0.2738
39 F D 0.0000
40 H D 0.0000
41 E D -1.0741
42 H D -1.4668
43 A D 0.0000
44 E D -1.5523
45 V D 0.0000
46 V D 0.0000
47 F D 0.0000
48 T D -1.0521
49 A D 0.0000
50 N D 0.0000
51 D D -2.3828
52 S D -1.4999
53 G D -1.1309
54 P D -1.9038
55 R D -2.3245
56 R D -2.2579
57 Y D -0.4813
58 T D -0.0084
59 I D 0.6209
60 A D 0.0000
61 A D 0.0338
62 L D 0.0000
63 L D 0.5124
64 S D 0.3096
65 P D 0.2035
66 Y D 0.9434
67 S D 0.0000
68 Y D 0.0000
69 S D 0.0000
70 T D 0.0000
71 T D 0.0000
72 A D 0.0000
73 V D 0.6752
74 V D 0.1820
75 T D -1.1385
76 N D -2.0016
77 P D -2.1424
78 K D -2.9773
79 E D -2.7482
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
LM10D -0.2381 -0.0079 View CSV PDB
LM10C -0.2283 -0.0067 View CSV PDB
LM10A -0.1018 -0.0062 View CSV PDB
LM34C 0.2552 -0.0066 View CSV PDB
LM34D 0.26 -0.0066 View CSV PDB
LM34A 0.3917 -0.0087 View CSV PDB