Project name: 9eab682b4de8468

Status: done

Started: 2026-02-25 15:40:20
Chain sequence(s) A: MASMTGGQQMGRGSEFELGTSRMHLDSVSSTGSTSNTDSSSKSAGSRTSGGSSTYGYSSSHRGGSVSSTGSSSNTDSSTKNAGSSTSGGSSTYGYSSSHRGGSIGSRARRLQRPACKLAAALEHHHHHH
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]                                                (00:00:01)
[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]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:05)
[INFO]       AutoMutEv:Residue number 93 from chain A and a score of 1.403 (tyrosine) selected for 
                       automated mutation                                                          (00:01:06)
[INFO]       AutoMutEv:Residue number 95 from chain A and a score of 1.238 (tyrosine) selected for 
                       automated mutation                                                          (00:01:06)
[INFO]       AutoMutEv:Residue number 104 from chain A and a score of 1.181 (isoleucine) selected  
                       for automated mutation                                                      (00:01:06)
[INFO]       AutoMutEv:Residue number 1 from chain A and a score of 1.151 (methionine) selected    
                       for automated mutation                                                      (00:01:06)
[INFO]       AutoMutEv:Residue number 94 from chain A and a score of 1.035 (glycine) selected for  
                       automated mutation                                                          (00:01:06)
[INFO]       AutoMutEv:Residue number 118 from chain A and a score of 0.995 (leucine) selected for 
                       automated mutation                                                          (00:01:06)
[INFO]       AutoMutEv:Mutating residue number 93 from chain A (tyrosine) into histidine           (00:01:06)
[INFO]       AutoMutEv:Mutating residue number 93 from chain A (tyrosine) into tryptophan          (00:01:06)
[INFO]       AutoMutEv:Mutating residue number 95 from chain A (tyrosine) into cysteine            (00:01:06)
[INFO]       AutoMutEv:Mutating residue number 95 from chain A (tyrosine) into histidine           (00:01:12)
[INFO]       AutoMutEv:Mutating residue number 93 from chain A (tyrosine) into cysteine            (00:01:12)
[INFO]       AutoMutEv:Mutating residue number 95 from chain A (tyrosine) into tryptophan          (00:01:13)
[INFO]       AutoMutEv:Mutating residue number 104 from chain A (isoleucine) into threonine        (00:01:18)
[INFO]       AutoMutEv:Mutating residue number 104 from chain A (isoleucine) into leucine          (00:01:19)
[INFO]       AutoMutEv:Mutating residue number 104 from chain A (isoleucine) into methionine       (00:01:23)
[INFO]       AutoMutEv:Mutating residue number 1 from chain A (methionine) into arginine           (00:01:24)
[INFO]       AutoMutEv:Mutating residue number 1 from chain A (methionine) into lysine             (00:01:25)
[INFO]       AutoMutEv:Mutating residue number 94 from chain A (glycine) into aspartic acid        (00:01:29)
[INFO]       AutoMutEv:Mutating residue number 118 from chain A (leucine) into methionine          (00:01:30)
[INFO]       AutoMutEv:Mutating residue number 94 from chain A (glycine) into glutamic acid        (00:01:30)
[INFO]       AutoMutEv:Mutating residue number 94 from chain A (glycine) into asparagine           (00:01:35)
[INFO]       AutoMutEv:Effect of mutation residue number 93 from chain A (tyrosine) into           
                       histidine: Energy difference: 0.3860 kcal/mol, Difference in average score  
                       from the base case: -0.0714                                                 (00:01:41)
[INFO]       AutoMutEv:Effect of mutation residue number 93 from chain A (tyrosine) into cysteine: 
                       Energy difference: 0.4062 kcal/mol, Difference in average score from the    
                       base case: -0.0252                                                          (00:01:41)
[INFO]       AutoMutEv:Effect of mutation residue number 93 from chain A (tyrosine) into           
                       tryptophan: Energy difference: -0.2935 kcal/mol, Difference in average      
                       score from the base case: -0.0045                                           (00:01:41)
[INFO]       AutoMutEv:Effect of mutation residue number 95 from chain A (tyrosine) into           
                       histidine: Energy difference: 0.2048 kcal/mol, Difference in average score  
                       from the base case: -0.0486                                                 (00:01:41)
[INFO]       AutoMutEv:Effect of mutation residue number 95 from chain A (tyrosine) into cysteine: 
                       Energy difference: 0.7613 kcal/mol, Difference in average score from the    
                       base case: -0.0144                                                          (00:01:41)
[INFO]       AutoMutEv:Effect of mutation residue number 95 from chain A (tyrosine) into           
                       tryptophan: Energy difference: -0.4032 kcal/mol, Difference in average      
                       score from the base case: -0.0033                                           (00:01:41)
[INFO]       AutoMutEv:Effect of mutation residue number 104 from chain A (isoleucine) into        
                       threonine: Energy difference: 0.5132 kcal/mol, Difference in average score  
                       from the base case: -0.0511                                                 (00:01:41)
[INFO]       AutoMutEv:Effect of mutation residue number 104 from chain A (isoleucine) into        
                       methionine: Energy difference: -0.4936 kcal/mol, Difference in average      
                       score from the base case: -0.0342                                           (00:01:41)
[INFO]       AutoMutEv:Effect of mutation residue number 104 from chain A (isoleucine) into        
                       leucine: Energy difference: -0.3252 kcal/mol, Difference in average score   
                       from the base case: -0.0190                                                 (00:01:41)
[INFO]       AutoMutEv:Effect of mutation residue number 1 from chain A (methionine) into          
                       arginine: Energy difference: -0.2919 kcal/mol, Difference in average score  
                       from the base case: -0.0416                                                 (00:01:41)
[INFO]       AutoMutEv:Effect of mutation residue number 1 from chain A (methionine) into lysine:  
                       Energy difference: -0.1597 kcal/mol, Difference in average score from the   
                       base case: -0.0395                                                          (00:01:41)
[INFO]       AutoMutEv:Effect of mutation residue number 94 from chain A (glycine) into glutamic   
                       acid: Energy difference: 0.2083 kcal/mol, Difference in average score from  
                       the base case: 0.0045                                                       (00:01:41)
[INFO]       AutoMutEv:Effect of mutation residue number 94 from chain A (glycine) into aspartic   
                       acid: Energy difference: 1.6864 kcal/mol, Difference in average score from  
                       the base case: -0.0153                                                      (00:01:41)
[INFO]       AutoMutEv:Effect of mutation residue number 94 from chain A (glycine) into            
                       asparagine: Energy difference: 0.4522 kcal/mol, Difference in average score 
                       from the base case: -0.0131                                                 (00:01:41)
[INFO]       AutoMutEv:Effect of mutation residue number 118 from chain A (leucine) into           
                       methionine: Energy difference: 1.7547 kcal/mol, Difference in average score 
                       from the base case: -0.0110                                                 (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)
Show buried residues
Minimal score value
-4.2709
Maximal score value
1.4025
Average score
-0.9056
Total score value
-116.8177
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 M A 1.1515
2 A A 0.7390
3 S A 0.5123
4 M A 0.8535
5 T A -0.1222
6 G A -0.9347
7 G A -1.3747
8 Q A -1.9024
9 Q A -1.8636
10 M A -0.7729
11 G A -1.5379
12 R A -2.5004
13 G A -1.7199
14 S A -1.6162
15 E A -1.7413
16 F A 0.4087
17 E A -0.8899
18 L A 0.6962
19 G A -0.3952
20 T A -0.5912
21 S A -0.8485
22 R A -1.7477
23 M A -0.5239
24 H A -1.5860
25 L A -1.1336
26 D A -1.9441
27 S A -0.9992
28 V A -0.4226
29 S A -0.1808
30 S A -0.4451
31 T A -0.5365
32 G A -0.6112
33 S A -0.5021
34 T A -0.5348
35 S A 0.0000
36 N A -1.3268
37 T A 0.0000
38 D A -1.6511
39 S A 0.0000
40 S A -1.1764
41 S A -1.9863
42 K A -3.0937
43 S A -2.2814
44 A A -1.7558
45 G A -1.5618
46 S A -0.6195
47 R A 0.0000
48 T A -0.2160
49 S A 0.0000
50 G A -0.4934
51 G A -0.5709
52 S A -0.5391
53 S A -0.4722
54 T A 0.0000
55 Y A 0.0896
56 G A 0.0000
57 Y A 0.0303
58 S A 0.0000
59 S A -1.3933
60 S A 0.0000
61 H A -3.6119
62 R A -3.6846
63 G A -2.6873
64 G A 0.0000
65 S A -0.2516
66 V A 0.0000
67 S A -0.1445
68 S A 0.0000
69 T A -0.6358
70 G A -0.5497
71 S A -0.5163
72 S A -0.1915
73 S A 0.0000
74 N A 0.3602
75 T A 0.0000
76 D A 0.0979
77 S A 0.0000
78 S A -0.9881
79 T A 0.0000
80 K A -4.2709
81 N A -4.0525
82 A A -2.6445
83 G A 0.0000
84 S A -0.0666
85 S A 0.0000
86 T A -0.2494
87 S A 0.0000
88 G A -1.2693
89 G A -1.3772
90 S A -1.3484
91 S A -0.7396
92 T A -0.5494
93 Y A 1.4025
94 G A 1.0349
95 Y A 1.2378
96 S A 0.3001
97 S A -0.9427
98 S A -2.5428
99 H A -3.1744
100 R A -3.5626
101 G A -2.4615
102 G A -1.4388
103 S A 0.0814
104 I A 1.1812
105 G A -0.1859
106 S A -0.9677
107 R A -2.7939
108 A A -2.1882
109 R A -3.0382
110 R A -2.9543
111 L A -1.0694
112 Q A -2.2395
113 R A -2.2630
114 P A -1.2930
115 A A -0.7590
116 C A 0.0493
117 K A -0.5752
118 L A 0.9952
119 A A 0.6494
120 A A 0.5517
121 A A 0.3859
122 L A 0.3089
123 E A -1.9319
124 H A -2.3077
125 H A -2.6622
126 H A -2.8385
127 H A -2.5975
128 H A -2.3533
129 H A -1.8486
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
IM104A -0.4936 -0.0342 View CSV PDB
MR1A -0.2919 -0.0416 View CSV PDB
MK1A -0.1597 -0.0395 View CSV PDB
IL104A -0.3252 -0.019 View CSV PDB
YW93A -0.2935 -0.0045 View CSV PDB
YW95A -0.4032 -0.0033 View CSV PDB
YH95A 0.2048 -0.0486 View CSV PDB
YH93A 0.386 -0.0714 View CSV PDB
GN94A 0.4522 -0.0131 View CSV PDB
GD94A 1.6864 -0.0153 View CSV PDB
LM118A 1.7547 -0.011 View CSV PDB