Project name: TEST

Status: done

Started: 2025-05-14 04:16:54
Chain sequence(s) A: HHHHFNLPPGNYKKPKLLYCSNGGHFLRILPDGTVDGTRDRSDQHIQLQLSAESVGEVYIKSTETGQYLAMDTDGLLYGSQTPNEECLFLERLEENHYNTYISKKHAEKNWFVGLKKNGSCKRGPRTHYGQKAILFLPLPV
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]                                                (00:00:00)
[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 A 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                                          (00:02:40)
[INFO]       AutoMut:  Residue number 51 from chain A and a score of 1.490 (valine) selected for   
                       automated mutation                                                          (00:02:41)
[INFO]       AutoMut:  Residue number 137 from chain A and a score of 1.117 (valine) selected for  
                       automated mutation                                                          (00:02:41)
[INFO]       AutoMut:  Residue number 1 from chain A and a score of 0.750 (phenylalanine) selected 
                       for automated mutation                                                      (00:02:41)
[INFO]       AutoMut:  Residue number 135 from chain A and a score of 0.675 (leucine) selected for 
                       automated mutation                                                          (00:02:41)
[INFO]       AutoMut:  Residue number 136 from chain A and a score of 0.359 (proline) selected for 
                       automated mutation                                                          (00:02:41)
[INFO]       AutoMut:  Residue number 133 from chain A and a score of 0.350 (leucine) selected for 
                       automated mutation                                                          (00:02:41)
[INFO]       AutoMut:  Mutating residue number 51 from chain A (valine) into glutamic acid         (00:02:41)
[INFO]       AutoMut:  Mutating residue number 51 from chain A (valine) into aspartic acid         (00:02:41)
[INFO]       AutoMut:  Mutating residue number 137 from chain A (valine) into glutamic acid        (00:02:41)
[INFO]       AutoMut:  Mutating residue number 51 from chain A (valine) into arginine              (00:02:51)
[INFO]       AutoMut:  Mutating residue number 137 from chain A (valine) into lysine               (00:02:51)
[INFO]       AutoMut:  Mutating residue number 51 from chain A (valine) into lysine                (00:02:57)
[INFO]       AutoMut:  Mutating residue number 137 from chain A (valine) into aspartic acid        (00:03:02)
[INFO]       AutoMut:  Mutating residue number 1 from chain A (phenylalanine) into glutamic acid   (00:03:05)
[INFO]       AutoMut:  Mutating residue number 1 from chain A (phenylalanine) into aspartic acid   (00:03:14)
[INFO]       AutoMut:  Mutating residue number 137 from chain A (valine) into arginine             (00:03:19)
[INFO]       AutoMut:  Mutating residue number 1 from chain A (phenylalanine) into lysine          (00:03:27)
[INFO]       AutoMut:  Mutating residue number 135 from chain A (leucine) into glutamic acid       (00:03:32)
[INFO]       AutoMut:  Mutating residue number 1 from chain A (phenylalanine) into arginine        (00:03:32)
[INFO]       AutoMut:  Mutating residue number 135 from chain A (leucine) into aspartic acid       (00:03:46)
[INFO]       AutoMut:  Mutating residue number 136 from chain A (proline) into glutamic acid       (00:03:47)
[INFO]       AutoMut:  Mutating residue number 135 from chain A (leucine) into lysine              (00:03:52)
[INFO]       AutoMut:  Mutating residue number 136 from chain A (proline) into lysine              (00:03:59)
[INFO]       AutoMut:  Mutating residue number 135 from chain A (leucine) into arginine            (00:04:04)
[INFO]       AutoMut:  Mutating residue number 136 from chain A (proline) into aspartic acid       (00:04:17)
[INFO]       AutoMut:  Mutating residue number 133 from chain A (leucine) into glutamic acid       (00:04:22)
[INFO]       AutoMut:  Mutating residue number 136 from chain A (proline) into arginine            (00:04:27)
[INFO]       AutoMut:  Mutating residue number 133 from chain A (leucine) into lysine              (00:04:40)
[INFO]       AutoMut:  Mutating residue number 133 from chain A (leucine) into aspartic acid       (00:05:04)
[INFO]       AutoMut:  Mutating residue number 133 from chain A (leucine) into arginine            (00:05:20)
[INFO]       AutoMut:  Effect of mutation residue number 51 from chain A (valine) into glutamic    
                       acid: Energy difference: -0.4933 kcal/mol, Difference in average score from 
                       the base case: -0.0659                                                      (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 51 from chain A (valine) into lysine:     
                       Energy difference: -0.2708 kcal/mol, Difference in average score from the   
                       base case: -0.0646                                                          (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 51 from chain A (valine) into aspartic    
                       acid: Energy difference: -0.2908 kcal/mol, Difference in average score from 
                       the base case: -0.0618                                                      (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 51 from chain A (valine) into arginine:   
                       Energy difference: -0.1751 kcal/mol, Difference in average score from the   
                       base case: -0.0820                                                          (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 137 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.9935 kcal/mol, Difference in average score from  
                       the base case: -0.0757                                                      (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 137 from chain A (valine) into lysine:    
                       Energy difference: 0.4692 kcal/mol, Difference in average score from the    
                       base case: -0.0730                                                          (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 137 from chain A (valine) into aspartic   
                       acid: Energy difference: 2.1921 kcal/mol, Difference in average score from  
                       the base case: -0.0841                                                      (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 137 from chain A (valine) into arginine:  
                       Energy difference: 1.5373 kcal/mol, Difference in average score from the    
                       base case: -0.0821                                                          (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 1 from chain A (phenylalanine) into       
                       glutamic acid: Energy difference: 1.2506 kcal/mol, Difference in average    
                       score from the base case: -0.0726                                           (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 1 from chain A (phenylalanine) into       
                       lysine: Energy difference: 1.4852 kcal/mol, Difference in average score     
                       from the base case: -0.0713                                                 (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 1 from chain A (phenylalanine) into       
                       aspartic acid: Energy difference: 1.0548 kcal/mol, Difference in average    
                       score from the base case: -0.0688                                           (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 1 from chain A (phenylalanine) into       
                       arginine: Energy difference: 1.2718 kcal/mol, Difference in average score   
                       from the base case: -0.0767                                                 (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 135 from chain A (leucine) into glutamic  
                       acid: Energy difference: 1.4368 kcal/mol, Difference in average score from  
                       the base case: -0.0209                                                      (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 135 from chain A (leucine) into lysine:   
                       Energy difference: 1.0411 kcal/mol, Difference in average score from the    
                       base case: -0.0264                                                          (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 135 from chain A (leucine) into aspartic  
                       acid: Energy difference: 2.2073 kcal/mol, Difference in average score from  
                       the base case: -0.0153                                                      (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 135 from chain A (leucine) into arginine: 
                       Energy difference: 0.8967 kcal/mol, Difference in average score from the    
                       base case: -0.0336                                                          (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 136 from chain A (proline) into glutamic  
                       acid: Energy difference: 0.9349 kcal/mol, Difference in average score from  
                       the base case: -0.0347                                                      (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 136 from chain A (proline) into lysine:   
                       Energy difference: 1.4211 kcal/mol, Difference in average score from the    
                       base case: -0.0446                                                          (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 136 from chain A (proline) into aspartic  
                       acid: Energy difference: 1.5475 kcal/mol, Difference in average score from  
                       the base case: -0.0351                                                      (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 136 from chain A (proline) into arginine: 
                       Energy difference: 1.8130 kcal/mol, Difference in average score from the    
                       base case: -0.0453                                                          (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 133 from chain A (leucine) into glutamic  
                       acid: Energy difference: 1.1367 kcal/mol, Difference in average score from  
                       the base case: -0.0237                                                      (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 133 from chain A (leucine) into lysine:   
                       Energy difference: 0.0380 kcal/mol, Difference in average score from the    
                       base case: -0.0144                                                          (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 133 from chain A (leucine) into aspartic  
                       acid: Energy difference: 2.0429 kcal/mol, Difference in average score from  
                       the base case: -0.0240                                                      (00:05:44)
[INFO]       AutoMut:  Effect of mutation residue number 133 from chain A (leucine) into arginine: 
                       Energy difference: 0.3589 kcal/mol, Difference in average score from the    
                       base case: -0.0351                                                          (00:05:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:50)
Show buried residues
Minimal score value
-3.263
Maximal score value
1.49
Average score
-0.8956
Total score value
-126.2769
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
-3 H A -1.6266
-2 H A -2.2158
-1 H A -1.2149
0 H A -0.4305
1 F A 0.7495
2 N A -0.6524
3 L A 0.2403
4 P A -0.6578
5 P A -0.9013
6 G A -1.2996
7 N A -2.1852
8 Y A -1.7985
9 K A -2.8534
10 K A -2.5541
11 P A -1.2495
12 K A -0.3130
13 L A 0.0000
14 L A 0.0000
15 Y A 0.1852
16 C A 0.0000
17 S A -0.7830
18 N A -1.7324
19 G A -2.0401
20 G A -1.1626
21 H A 0.0000
22 F A 0.0000
23 L A 0.0000
24 R A -0.8108
25 I A 0.0000
26 L A -0.9960
27 P A -1.3962
28 D A -1.8456
29 G A -1.0921
30 T A -0.5283
31 V A 0.0000
32 D A -0.6246
33 G A -1.3642
34 T A -1.9899
35 R A -2.9889
36 D A -3.2630
37 R A -2.7284
38 S A -1.8716
39 D A -2.1122
40 Q A -2.2879
41 H A -1.6265
42 I A 0.0000
43 Q A -0.9615
44 L A 0.0000
45 Q A -1.2916
46 L A 0.0000
47 S A -1.1064
48 A A -0.5285
49 E A -1.4428
50 S A -0.1809
51 V A 1.4900
52 G A 0.0000
53 E A -0.2338
54 V A 0.0000
55 Y A -0.3994
56 I A 0.0000
57 K A -1.0107
58 S A 0.0000
59 T A -1.5129
60 E A -2.4036
61 T A -1.7209
62 G A -1.2597
63 Q A 0.0000
64 Y A -0.5412
65 L A 0.0000
66 A A 0.0000
67 M A 0.0000
68 D A -1.2358
69 T A -1.1965
70 D A -1.9140
71 G A 0.0000
72 L A -0.2200
73 L A 0.0000
74 Y A -0.0096
75 G A -0.6928
76 S A 0.0000
77 Q A -1.4042
78 T A -0.8807
79 P A -1.0968
80 N A -1.7424
81 E A -2.5809
82 E A -1.7313
83 C A 0.0000
84 L A -1.1359
85 F A 0.0000
86 L A 0.2349
87 E A 0.0000
88 R A 0.0000
89 L A -0.9981
90 E A -1.9372
91 E A -2.8782
92 N A -2.7731
93 H A -2.1180
94 Y A -0.9713
95 N A 0.0000
96 T A 0.0000
97 Y A 0.0000
98 I A 0.0000
99 S A 0.0000
100 K A -1.9987
101 K A -2.2023
102 H A 0.0000
103 A A 0.0000
104 E A -2.9624
105 K A -2.5239
106 N A -2.2027
107 W A 0.0000
108 F A 0.0000
109 V A 0.0000
110 G A 0.0000
111 L A 0.0000
112 K A -2.5906
113 K A -3.0700
114 N A -2.4818
115 G A 0.0000
116 S A -1.2554
117 C A -0.8145
118 K A -1.1229
119 R A -1.6122
120 G A 0.0000
121 P A -1.8926
122 R A -2.4697
123 T A 0.0000
124 H A -1.7865
125 Y A -0.5640
126 G A -1.1857
127 Q A -1.5414
128 K A -2.3407
129 A A 0.0000
130 I A 0.0000
131 L A 0.0000
132 F A 0.0000
133 L A 0.3500
134 P A 0.2482
135 L A 0.6747
136 P A 0.3594
137 V A 1.1165
Download PDB file
View in 3Dmol

Automated mutations analysis - charged mutations

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated to glutamic acid, lysine, aspartic acid and arginine. 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
VE51A -0.4933 -0.0659 View CSV PDB
VR51A -0.1751 -0.082 View CSV PDB
LK133A 0.038 -0.0144 View CSV PDB
VK137A 0.4692 -0.073 View CSV PDB
LR133A 0.3589 -0.0351 View CSV PDB
VE137A 0.9935 -0.0757 View CSV PDB
FD1A 1.0548 -0.0688 View CSV PDB
FR1A 1.2718 -0.0767 View CSV PDB
LR135A 0.8967 -0.0336 View CSV PDB
PE136A 0.9349 -0.0347 View CSV PDB
PK136A 1.4211 -0.0446 View CSV PDB
LK135A 1.0411 -0.0264 View CSV PDB