Project name: KGF132

Status: done

Started: 2026-04-14 08:50:26
Settings
Chain sequence(s) A: DIRVRRLFCRTQWYLRIDKRGKVKGTQEMKNNYNIMEIRTVAVGIVAIKGVESEFYLAMNKEGKLYAKKECNEDCNFKELILENHYNTYASAKWTHNGGEMFVALNQKGIPVRGKKTKKEQKTAHFLPMAIT
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
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 minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:38)
[INFO]       Auto_mut: Residue number 43 from chain A and a score of 1.968 (valine) selected for   
                       automated muatation                                                         (00:03:39)
[INFO]       Auto_mut: Residue number 81 from chain A and a score of 1.577 (isoleucine) selected   
                       for automated muatation                                                     (00:03:39)
[INFO]       Auto_mut: Residue number 41 from chain A and a score of 1.313 (valine) selected for   
                       automated muatation                                                         (00:03:39)
[INFO]       Auto_mut: Residue number 42 from chain A and a score of 1.178 (alanine) selected for  
                       automated muatation                                                         (00:03:39)
[INFO]       Auto_mut: Residue number 44 from chain A and a score of 1.144 (glycine) selected for  
                       automated muatation                                                         (00:03:39)
[INFO]       Auto_mut: Residue number 4 from chain A and a score of 0.970 (valine) selected for    
                       automated muatation                                                         (00:03:39)
[INFO]       Auto_mut: Mutating residue number 43 from chain A (valine) into glutamic acid         (00:03:39)
[INFO]       Auto_mut: Mutating residue number 43 from chain A (valine) into aspartic acid         (00:03:39)
[INFO]       Auto_mut: Mutating residue number 81 from chain A (isoleucine) into glutamic acid     (00:03:39)
[INFO]       Auto_mut: Mutating residue number 43 from chain A (valine) into lysine                (00:05:10)
[INFO]       Auto_mut: Mutating residue number 43 from chain A (valine) into arginine              (00:05:18)
[INFO]       Auto_mut: Mutating residue number 81 from chain A (isoleucine) into lysine            (00:05:21)
[INFO]       Auto_mut: Mutating residue number 81 from chain A (isoleucine) into aspartic acid     (00:07:18)
[INFO]       Auto_mut: Mutating residue number 41 from chain A (valine) into glutamic acid         (00:07:19)
[INFO]       Auto_mut: Mutating residue number 41 from chain A (valine) into aspartic acid         (00:07:30)
[INFO]       Auto_mut: Mutating residue number 41 from chain A (valine) into lysine                (00:08:56)
[INFO]       Auto_mut: Mutating residue number 81 from chain A (isoleucine) into arginine          (00:08:57)
[INFO]       Auto_mut: Mutating residue number 41 from chain A (valine) into arginine              (00:09:06)
[INFO]       Auto_mut: Mutating residue number 42 from chain A (alanine) into glutamic acid        (00:10:51)
[INFO]       Auto_mut: Mutating residue number 42 from chain A (alanine) into aspartic acid        (00:10:52)
[INFO]       Auto_mut: Mutating residue number 44 from chain A (glycine) into glutamic acid        (00:11:14)
[INFO]       Auto_mut: Mutating residue number 42 from chain A (alanine) into lysine               (00:12:27)
[INFO]       Auto_mut: Mutating residue number 42 from chain A (alanine) into arginine             (00:12:32)
[INFO]       Auto_mut: Mutating residue number 44 from chain A (glycine) into lysine               (00:13:40)
[INFO]       Auto_mut: Mutating residue number 44 from chain A (glycine) into aspartic acid        (00:14:09)
[INFO]       Auto_mut: Mutating residue number 4 from chain A (valine) into glutamic acid          (00:14:10)
[INFO]       Auto_mut: Mutating residue number 4 from chain A (valine) into lysine                 (00:15:53)
[INFO]       Auto_mut: Mutating residue number 4 from chain A (valine) into aspartic acid          (00:16:18)
[INFO]       Auto_mut: Mutating residue number 44 from chain A (glycine) into arginine             (00:16:31)
[INFO]       Auto_mut: Mutating residue number 4 from chain A (valine) into arginine               (00:17:56)
[INFO]       Auto_mut: Effect of mutation residue number 43 from chain A (valine) into glutamic    
                       acid: Energy difference: -0.4724 kcal/mol, Difference in average score from 
                       the base case: -0.0631                                                      (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 43 from chain A (valine) into lysine:     
                       Energy difference: -0.1296 kcal/mol, Difference in average score from the   
                       base case: -0.0625                                                          (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 43 from chain A (valine) into aspartic    
                       acid: Energy difference: -0.0982 kcal/mol, Difference in average score from 
                       the base case: -0.0642                                                      (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 43 from chain A (valine) into arginine:   
                       Energy difference: 0.2079 kcal/mol, Difference in average score from the    
                       base case: -0.0675                                                          (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 81 from chain A (isoleucine) into         
                       glutamic acid: Energy difference: 0.0936 kcal/mol, Difference in average    
                       score from the base case: -0.0823                                           (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 81 from chain A (isoleucine) into lysine: 
                       Energy difference: 0.1167 kcal/mol, Difference in average score from the    
                       base case: -0.0719                                                          (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 81 from chain A (isoleucine) into         
                       aspartic acid: Energy difference: 0.0962 kcal/mol, Difference in average    
                       score from the base case: -0.0929                                           (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 81 from chain A (isoleucine) into         
                       arginine: Energy difference: 0.0089 kcal/mol, Difference in average score   
                       from the base case: -0.0794                                                 (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 41 from chain A (valine) into glutamic    
                       acid: Energy difference: 0.7298 kcal/mol, Difference in average score from  
                       the base case: -0.0642                                                      (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 41 from chain A (valine) into lysine:     
                       Energy difference: -0.0864 kcal/mol, Difference in average score from the   
                       base case: -0.0487                                                          (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 41 from chain A (valine) into aspartic    
                       acid: Energy difference: 1.1642 kcal/mol, Difference in average score from  
                       the base case: -0.0568                                                      (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 41 from chain A (valine) into arginine:   
                       Energy difference: -0.0977 kcal/mol, Difference in average score from the   
                       base case: -0.0439                                                          (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 42 from chain A (alanine) into glutamic   
                       acid: Energy difference: 0.3177 kcal/mol, Difference in average score from  
                       the base case: -0.0439                                                      (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 42 from chain A (alanine) into lysine:    
                       Energy difference: -0.0956 kcal/mol, Difference in average score from the   
                       base case: -0.0483                                                          (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 42 from chain A (alanine) into aspartic   
                       acid: Energy difference: 0.1670 kcal/mol, Difference in average score from  
                       the base case: -0.0418                                                      (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 42 from chain A (alanine) into arginine:  
                       Energy difference: -0.2084 kcal/mol, Difference in average score from the   
                       base case: -0.0222                                                          (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 44 from chain A (glycine) into glutamic   
                       acid: Energy difference: 2.6884 kcal/mol, Difference in average score from  
                       the base case: -0.0097                                                      (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 44 from chain A (glycine) into lysine:    
                       Energy difference: 2.7876 kcal/mol, Difference in average score from the    
                       base case: 0.0036                                                           (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 44 from chain A (glycine) into aspartic   
                       acid: Energy difference: 3.4756 kcal/mol, Difference in average score from  
                       the base case: -0.0259                                                      (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 44 from chain A (glycine) into arginine:  
                       Energy difference: 2.3112 kcal/mol, Difference in average score from the    
                       base case: -0.0082                                                          (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 4 from chain A (valine) into glutamic     
                       acid: Energy difference: 0.8295 kcal/mol, Difference in average score from  
                       the base case: -0.0600                                                      (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 4 from chain A (valine) into lysine:      
                       Energy difference: 0.0256 kcal/mol, Difference in average score from the    
                       base case: -0.0629                                                          (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 4 from chain A (valine) into aspartic     
                       acid: Energy difference: 1.2453 kcal/mol, Difference in average score from  
                       the base case: -0.0462                                                      (00:19:35)
[INFO]       Auto_mut: Effect of mutation residue number 4 from chain A (valine) into arginine:    
                       Energy difference: 0.4795 kcal/mol, Difference in average score from the    
                       base case: -0.0626                                                          (00:19:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:19:42)
Show buried residues
Minimal score value
-4.2334
Maximal score value
1.9675
Average score
-0.953
Total score value
-125.7937
Download the table (csv)

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 D A -1.1856
2 I A 0.3991
3 R A -0.1216
4 V A 0.9696
5 R A 0.5274
6 R A 0.0000
7 L A 0.0000
8 F A 0.0262
9 C A 0.0000
10 R A -1.5989
11 T A 0.0000
12 Q A -2.1648
13 W A -1.6538
14 Y A 0.0000
15 L A 0.0000
16 R A -1.3566
17 I A 0.0000
18 D A 0.0000
19 K A -3.4130
20 R A -3.1691
21 G A -2.7112
22 K A -2.6750
23 V A 0.0000
24 K A -1.3567
25 G A 0.0000
26 T A 0.0000
27 Q A -2.4226
28 E A -2.9860
29 M A -1.7763
30 K A -2.5665
31 N A -2.3868
32 N A -2.0301
33 Y A -1.5678
34 N A 0.0000
35 I A -0.0796
36 M A 0.0000
37 E A -0.0200
38 I A 0.0000
39 R A -0.5090
40 T A 0.1727
41 V A 1.3134
42 A A 1.1776
43 V A 1.9675
44 G A 1.1444
45 I A 0.8185
46 V A 0.0000
47 A A 0.0000
48 I A 0.0000
49 K A -0.5937
50 G A 0.0000
51 V A -0.1576
52 E A -1.9276
53 S A 0.0000
54 E A -2.5685
55 F A -2.1068
56 Y A -0.8938
57 L A 0.0000
58 A A 0.0000
59 M A 0.0000
60 N A -2.2685
61 K A -3.2539
62 E A -3.3985
63 G A 0.0000
64 K A -2.1172
65 L A 0.0000
66 Y A -0.4213
67 A A -1.1799
68 K A -1.9772
69 K A -2.6003
70 E A -2.7052
71 C A -1.7314
72 N A -2.2119
73 E A -2.2918
74 D A -1.7549
75 C A 0.0000
76 N A -1.0195
77 F A 0.0000
78 K A -0.6304
79 E A 0.4995
80 L A 0.9522
81 I A 1.5771
82 L A -0.6381
83 E A -2.0500
84 N A -2.0208
85 H A -1.2702
86 Y A -0.3380
87 N A 0.4125
88 T A 0.0000
89 Y A 0.0000
90 A A 0.0000
91 S A 0.0000
92 A A -1.4091
93 K A -2.3462
94 W A -2.2186
95 T A -2.4761
96 H A -2.9068
97 N A -2.2883
98 G A -1.7905
99 G A -2.7102
100 E A -3.4785
101 M A 0.0000
102 F A 0.0000
103 V A 0.0000
104 A A 0.0000
105 L A 0.0000
106 N A -1.7869
107 Q A -2.4768
108 K A -2.4015
109 G A 0.0000
110 I A -0.5601
111 P A 0.0000
112 V A -0.9406
113 R A -2.1280
114 G A 0.0000
115 K A -3.7419
116 K A -3.0600
117 T A 0.0000
118 K A -4.2334
119 K A -3.7481
120 E A -3.6704
121 Q A -3.3682
122 K A -3.3505
123 T A -2.1943
124 A A 0.0000
125 H A 0.0000
126 F A 0.0000
127 L A 0.6558
128 P A 0.3629
129 M A 0.6395
130 A A 0.6123
131 I A 0.9174
132 T A 0.2237
Download PDB file
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Automated mutations analysis

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
VE43A -0.4724 -0.0631 View CSV PDB
VK43A -0.1296 -0.0625 View CSV PDB
AK42A -0.0956 -0.0483 View CSV PDB
VK41A -0.0864 -0.0487 View CSV PDB
VR41A -0.0977 -0.0439 View CSV PDB
AR42A -0.2084 -0.0222 View CSV PDB
IR81A 0.0089 -0.0794 View CSV PDB
VK4A 0.0256 -0.0629 View CSV PDB
ID81A 0.0962 -0.0929 View CSV PDB
VR4A 0.4795 -0.0626 View CSV PDB
GD44A 3.4756 -0.0259 View CSV PDB
GE44A 2.6884 -0.0097 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018