Project name: A05s_model0_pH74

Status: done

Started: 2025-05-08 01:42:01
Chain sequence(s) A: MHSDCIFKKEQAMCLEKIQRANELMGFNDSSPGCPGMWDNITCWKPAHVGEMVLVSCPELFRIFNPDQDMGVVSRNCTEDGWSEPFPHYFDACGFDEYESETGDQDYYYLSVKA
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                                          (00:01:40)
[INFO]       AutoMutEv:Residue number 109 from chain A and a score of 2.330 (tyrosine) selected    
                       for automated mutation                                                      (00:01:41)
[INFO]       AutoMutEv:Residue number 54 from chain A and a score of 1.841 (leucine) selected for  
                       automated mutation                                                          (00:01:41)
[INFO]       AutoMutEv:Residue number 64 from chain A and a score of 1.699 (phenylalanine)         
                       selected for automated mutation                                             (00:01:41)
[INFO]       AutoMutEv:Residue number 72 from chain A and a score of 1.539 (valine) selected for   
                       automated mutation                                                          (00:01:41)
[INFO]       AutoMutEv:Residue number 110 from chain A and a score of 1.432 (leucine) selected for 
                       automated mutation                                                          (00:01:41)
[INFO]       AutoMutEv:Residue number 63 from chain A and a score of 1.309 (isoleucine) selected   
                       for automated mutation                                                      (00:01:41)
[INFO]       AutoMutEv:Mutating residue number 109 from chain A (tyrosine) into histidine          (00:01:41)
[INFO]       AutoMutEv:Mutating residue number 64 from chain A (phenylalanine) into methionine     (00:01:41)
[INFO]       AutoMutEv:Mutating residue number 109 from chain A (tyrosine) into tryptophan         (00:01:41)
[INFO]       AutoMutEv:Mutating residue number 64 from chain A (phenylalanine) into tryptophan     (00:01:47)
[INFO]       AutoMutEv:Mutating residue number 54 from chain A (leucine) into methionine           (00:01:48)
[INFO]       AutoMutEv:Mutating residue number 109 from chain A (tyrosine) into cysteine           (00:01:50)
[INFO]       AutoMutEv:Mutating residue number 64 from chain A (phenylalanine) into tyrosine       (00:01:53)
[INFO]       AutoMutEv:Mutating residue number 72 from chain A (valine) into alanine               (00:01:55)
[INFO]       AutoMutEv:Mutating residue number 110 from chain A (leucine) into methionine          (00:01:56)
[INFO]       AutoMutEv:Mutating residue number 72 from chain A (valine) into methionine            (00:01:59)
[INFO]       AutoMutEv:Mutating residue number 72 from chain A (valine) into threonine             (00:02:02)
[INFO]       AutoMutEv:Mutating residue number 63 from chain A (isoleucine) into threonine         (00:02:05)
[INFO]       AutoMutEv:Mutating residue number 63 from chain A (isoleucine) into methionine        (00:02:06)
[INFO]       AutoMutEv:Mutating residue number 63 from chain A (isoleucine) into leucine           (00:02:16)
[INFO]       AutoMutEv:Effect of mutation residue number 109 from chain A (tyrosine) into          
                       histidine: Energy difference: 0.0097 kcal/mol, Difference in average score  
                       from the base case: -0.0601                                                 (00:02:21)
[INFO]       AutoMutEv:Effect of mutation residue number 109 from chain A (tyrosine) into          
                       cysteine: Energy difference: 1.4335 kcal/mol, Difference in average score   
                       from the base case: -0.0153                                                 (00:02:21)
[INFO]       AutoMutEv:Effect of mutation residue number 109 from chain A (tyrosine) into          
                       tryptophan: Energy difference: -0.2239 kcal/mol, Difference in average      
                       score from the base case: -0.0029                                           (00:02:21)
[INFO]       AutoMutEv:Effect of mutation residue number 54 from chain A (leucine) into            
                       methionine: Energy difference: 0.3284 kcal/mol, Difference in average score 
                       from the base case: -0.0229                                                 (00:02:21)
[INFO]       AutoMutEv:Effect of mutation residue number 64 from chain A (phenylalanine) into      
                       methionine: Energy difference: -0.2583 kcal/mol, Difference in average      
                       score from the base case: -0.0345                                           (00:02:21)
[INFO]       AutoMutEv:Effect of mutation residue number 64 from chain A (phenylalanine) into      
                       tryptophan: Energy difference: -0.8223 kcal/mol, Difference in average      
                       score from the base case: -0.0266                                           (00:02:21)
[INFO]       AutoMutEv:Effect of mutation residue number 64 from chain A (phenylalanine) into      
                       tyrosine: Energy difference: -0.6532 kcal/mol, Difference in average score  
                       from the base case: -0.0043                                                 (00:02:21)
[INFO]       AutoMutEv:Effect of mutation residue number 72 from chain A (valine) into threonine:  
                       Energy difference: 0.1032 kcal/mol, Difference in average score from the    
                       base case: -0.0427                                                          (00:02:21)
[INFO]       AutoMutEv:Effect of mutation residue number 72 from chain A (valine) into alanine:    
                       Energy difference: 0.8559 kcal/mol, Difference in average score from the    
                       base case: -0.0383                                                          (00:02:21)
[INFO]       AutoMutEv:Effect of mutation residue number 72 from chain A (valine) into methionine: 
                       Energy difference: -0.7170 kcal/mol, Difference in average score from the   
                       base case: -0.0195                                                          (00:02:21)
[INFO]       AutoMutEv:Effect of mutation residue number 110 from chain A (leucine) into           
                       methionine: Energy difference: 0.8626 kcal/mol, Difference in average score 
                       from the base case: -0.0017                                                 (00:02:21)
[INFO]       AutoMutEv:Effect of mutation residue number 63 from chain A (isoleucine) into         
                       threonine: Energy difference: 0.2973 kcal/mol, Difference in average score  
                       from the base case: -0.0574                                                 (00:02:21)
[INFO]       AutoMutEv:Effect of mutation residue number 63 from chain A (isoleucine) into         
                       methionine: Energy difference: 0.0278 kcal/mol, Difference in average score 
                       from the base case: -0.0289                                                 (00:02:21)
[INFO]       AutoMutEv:Effect of mutation residue number 63 from chain A (isoleucine) into         
                       leucine: Energy difference: 0.0815 kcal/mol, Difference in average score    
                       from the base case: -0.0130                                                 (00:02:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:26)
Show buried residues
Minimal score value
-3.7057
Maximal score value
2.3302
Average score
-0.9796
Total score value
-111.6708
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 0.5057
2 H A -0.6900
3 S A -0.7493
4 D A -2.0465
5 C A -0.8056
6 I A -0.9050
7 F A -1.3415
8 K A -2.2141
9 K A -2.2538
10 E A -1.9558
11 Q A -1.2870
12 A A 0.0000
13 M A -1.4328
14 C A 0.0000
15 L A -1.0545
16 E A -2.8706
17 K A -3.6840
18 I A -2.6513
19 Q A -3.1386
20 R A -3.7057
21 A A -2.5680
22 N A -2.4649
23 E A -2.2802
24 L A -0.1772
25 M A -0.7459
26 G A -0.9913
27 F A 0.5458
28 N A -1.4269
29 D A -2.1527
30 S A -1.5322
31 S A -1.2174
32 P A -1.2737
33 G A -1.4779
34 C A 0.0000
35 P A -0.8112
36 G A -1.0579
37 M A -0.3705
38 W A -0.3193
39 D A -0.5501
40 N A -1.3970
41 I A -0.2986
42 T A 0.0000
43 C A -0.5274
44 W A 0.0000
45 K A -1.8099
46 P A 0.0000
47 A A 0.0000
48 H A -1.6764
49 V A -1.3974
50 G A -1.4078
51 E A -1.4045
52 M A 0.2200
53 V A 0.0000
54 L A 1.8411
55 V A 1.0657
56 S A 0.5343
57 C A -0.2635
58 P A -0.9353
59 E A -1.7551
60 L A 0.0000
61 F A 0.0000
62 R A -1.3040
63 I A 1.3086
64 F A 1.6988
65 N A -0.7884
66 P A -1.5771
67 D A -2.6023
68 Q A -2.3013
69 D A -2.1744
70 M A -0.0425
71 G A -0.0066
72 V A 1.5394
73 V A 0.0000
74 S A 0.0000
75 R A -0.1785
76 N A -0.8925
77 C A 0.0000
78 T A -1.9537
79 E A -2.8527
80 D A -2.6473
81 G A -1.8652
82 W A -1.0645
83 S A -1.2916
84 E A -1.7250
85 P A -0.3449
86 F A 0.5875
87 P A -0.0918
88 H A -0.5196
89 Y A 0.0000
90 F A -1.2513
91 D A -1.6816
92 A A -0.5488
93 C A 0.0000
94 G A -1.7587
95 F A -1.1297
96 D A -2.6211
97 E A -2.7421
98 Y A -1.3370
99 E A -2.7291
100 S A -2.1136
101 E A -3.0295
102 T A -2.2834
103 G A -2.8278
104 D A -3.3655
105 Q A -2.7142
106 D A -2.0664
107 Y A 0.5368
108 Y A 1.1546
109 Y A 2.3302
110 L A 1.4321
111 S A 0.8643
112 V A 0.7965
113 K A -0.8130
114 A A -0.3192
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
FW64A -0.8223 -0.0266 View CSV PDB
FM64A -0.2583 -0.0345 View CSV PDB
VM72A -0.717 -0.0195 View CSV PDB
YH109A 0.0097 -0.0601 View CSV PDB
YW109A -0.2239 -0.0029 View CSV PDB
IM63A 0.0278 -0.0289 View CSV PDB
VT72A 0.1032 -0.0427 View CSV PDB
IT63A 0.2973 -0.0574 View CSV PDB
LM54A 0.3284 -0.0229 View CSV PDB
LM110A 0.8626 -0.0017 View CSV PDB