Project name: 2b20fa4dbc9abcf

Status: done

Started: 2026-01-16 00:14:24
Settings
Chain sequence(s) A: QVQLVQSGAEVKKPGSSVKVSCKASGGSFSRLAFSWVRQAPGQGLEWMGGIIPIIGTADYAQKFQGRVTITADESTNTAYMELSSLRSEDTAVYYCARDLSSGYSDALDIWGQGSVITVSS
B: SYELTQPLSVSVSPGQTSTITCSGEALGDRYASWYQQRPGQSPILVIYQDTKRPSGIPERFSGSSSRGTATLTISGTQATDEADYYCQTWDRSTGVFGTGTKVTVL
input PDB
Selected Chain(s) A,B
Distance of aggregation 5 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 all 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                                          (00:03:04)
[INFO]       Auto_mut: Residue number 55 from chain A and a score of 2.108 (isoleucine) selected   
                       for automated muatation                                                     (00:03:06)
[INFO]       Auto_mut: Residue number 106 from chain B and a score of 1.572 (leucine) selected for 
                       automated muatation                                                         (00:03:06)
[INFO]       Auto_mut: Residue number 11 from chain A and a score of 1.511 (valine) selected for   
                       automated muatation                                                         (00:03:06)
[INFO]       Auto_mut: Residue number 8 from chain B and a score of 1.493 (leucine) selected for   
                       automated muatation                                                         (00:03:06)
[INFO]       Auto_mut: Residue number 54 from chain A and a score of 1.351 (isoleucine) selected   
                       for automated muatation                                                     (00:03:06)
[INFO]       Auto_mut: Residue number 116 from chain A and a score of 1.335 (valine) selected for  
                       automated muatation                                                         (00:03:06)
[INFO]       Auto_mut: Mutating residue number 55 from chain A (isoleucine) into glutamic acid     (00:03:06)
[INFO]       Auto_mut: Mutating residue number 55 from chain A (isoleucine) into aspartic acid     (00:03:06)
[INFO]       Auto_mut: Mutating residue number 106 from chain B (leucine) into glutamic acid       (00:03:06)
[INFO]       Auto_mut: Mutating residue number 55 from chain A (isoleucine) into arginine          (00:04:46)
[INFO]       Auto_mut: Mutating residue number 55 from chain A (isoleucine) into lysine            (00:04:49)
[INFO]       Auto_mut: Mutating residue number 106 from chain B (leucine) into lysine              (00:04:50)
[INFO]       Auto_mut: Mutating residue number 106 from chain B (leucine) into aspartic acid       (00:06:35)
[INFO]       Auto_mut: Mutating residue number 11 from chain A (valine) into glutamic acid         (00:06:41)
[INFO]       Auto_mut: Mutating residue number 11 from chain A (valine) into aspartic acid         (00:06:47)
[INFO]       Auto_mut: Mutating residue number 106 from chain B (leucine) into arginine            (00:08:11)
[INFO]       Auto_mut: Mutating residue number 11 from chain A (valine) into lysine                (00:08:29)
[INFO]       Auto_mut: Mutating residue number 11 from chain A (valine) into arginine              (00:08:31)
[INFO]       Auto_mut: Mutating residue number 8 from chain B (leucine) into glutamic acid         (00:10:01)
[INFO]       Auto_mut: Mutating residue number 8 from chain B (leucine) into aspartic acid         (00:10:17)
[INFO]       Auto_mut: Mutating residue number 54 from chain A (isoleucine) into glutamic acid     (00:10:19)
[INFO]       Auto_mut: Mutating residue number 8 from chain B (leucine) into lysine                (00:11:41)
[INFO]       Auto_mut: Mutating residue number 8 from chain B (leucine) into arginine              (00:11:59)
[INFO]       Auto_mut: Mutating residue number 54 from chain A (isoleucine) into lysine            (00:12:10)
[INFO]       Auto_mut: Mutating residue number 54 from chain A (isoleucine) into aspartic acid     (00:13:37)
[INFO]       Auto_mut: Mutating residue number 116 from chain A (valine) into glutamic acid        (00:13:45)
[INFO]       Auto_mut: Mutating residue number 116 from chain A (valine) into aspartic acid        (00:14:05)
[INFO]       Auto_mut: Mutating residue number 54 from chain A (isoleucine) into arginine          (00:15:22)
[INFO]       Auto_mut: Mutating residue number 116 from chain A (valine) into lysine               (00:15:31)
[INFO]       Auto_mut: Mutating residue number 116 from chain A (valine) into arginine             (00:15:41)
[INFO]       Auto_mut: Effect of mutation residue number 55 from chain A (isoleucine) into         
                       glutamic acid: Energy difference: 0.1397 kcal/mol, Difference in average    
                       score from the base case: -0.0227                                           (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 55 from chain A (isoleucine) into lysine: 
                       Energy difference: -0.1378 kcal/mol, Difference in average score from the   
                       base case: -0.0235                                                          (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 55 from chain A (isoleucine) into         
                       aspartic acid: Energy difference: 0.6548 kcal/mol, Difference in average    
                       score from the base case: -0.0223                                           (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 55 from chain A (isoleucine) into         
                       arginine: Energy difference: -0.1679 kcal/mol, Difference in average score  
                       from the base case: -0.0243                                                 (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 106 from chain B (leucine) into glutamic  
                       acid: Energy difference: 0.1578 kcal/mol, Difference in average score from  
                       the base case: -0.0187                                                      (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 106 from chain B (leucine) into lysine:   
                       Energy difference: -0.1037 kcal/mol, Difference in average score from the   
                       base case: -0.0179                                                          (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 106 from chain B (leucine) into aspartic  
                       acid: Energy difference: 0.5967 kcal/mol, Difference in average score from  
                       the base case: -0.0185                                                      (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 106 from chain B (leucine) into arginine: 
                       Energy difference: -0.2615 kcal/mol, Difference in average score from the   
                       base case: -0.0187                                                          (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 11 from chain A (valine) into glutamic    
                       acid: Energy difference: 0.4468 kcal/mol, Difference in average score from  
                       the base case: -0.0236                                                      (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 11 from chain A (valine) into lysine:     
                       Energy difference: -0.0236 kcal/mol, Difference in average score from the   
                       base case: -0.0229                                                          (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 11 from chain A (valine) into aspartic    
                       acid: Energy difference: 0.7412 kcal/mol, Difference in average score from  
                       the base case: -0.0236                                                      (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 11 from chain A (valine) into arginine:   
                       Energy difference: -0.3151 kcal/mol, Difference in average score from the   
                       base case: -0.0239                                                          (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 8 from chain B (leucine) into glutamic    
                       acid: Energy difference: -0.4068 kcal/mol, Difference in average score from 
                       the base case: -0.0198                                                      (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 8 from chain B (leucine) into lysine:     
                       Energy difference: -0.0517 kcal/mol, Difference in average score from the   
                       base case: -0.0192                                                          (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 8 from chain B (leucine) into aspartic    
                       acid: Energy difference: -0.1806 kcal/mol, Difference in average score from 
                       the base case: -0.0197                                                      (00:17:48)
[INFO]       Auto_mut: Effect of mutation residue number 8 from chain B (leucine) into arginine:   
                       Energy difference: -0.2328 kcal/mol, Difference in average score from the   
                       base case: -0.0200                                                          (00:17:49)
[INFO]       Auto_mut: Effect of mutation residue number 54 from chain A (isoleucine) into         
                       glutamic acid: Energy difference: 0.8852 kcal/mol, Difference in average    
                       score from the base case: -0.0114                                           (00:17:49)
[INFO]       Auto_mut: Effect of mutation residue number 54 from chain A (isoleucine) into lysine: 
                       Energy difference: 1.0038 kcal/mol, Difference in average score from the    
                       base case: -0.0121                                                          (00:17:49)
[INFO]       Auto_mut: Effect of mutation residue number 54 from chain A (isoleucine) into         
                       aspartic acid: Energy difference: 1.1158 kcal/mol, Difference in average    
                       score from the base case: -0.0133                                           (00:17:49)
[INFO]       Auto_mut: Effect of mutation residue number 54 from chain A (isoleucine) into         
                       arginine: Energy difference: -0.2552 kcal/mol, Difference in average score  
                       from the base case: -0.0166                                                 (00:17:49)
[INFO]       Auto_mut: Effect of mutation residue number 116 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.0343 kcal/mol, Difference in average score from  
                       the base case: -0.0158                                                      (00:17:49)
[INFO]       Auto_mut: Effect of mutation residue number 116 from chain A (valine) into lysine:    
                       Energy difference: -0.2604 kcal/mol, Difference in average score from the   
                       base case: -0.0116                                                          (00:17:49)
[INFO]       Auto_mut: Effect of mutation residue number 116 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.7897 kcal/mol, Difference in average score from  
                       the base case: -0.0158                                                      (00:17:49)
[INFO]       Auto_mut: Effect of mutation residue number 116 from chain A (valine) into arginine:  
                       Energy difference: 0.1130 kcal/mol, Difference in average score from the    
                       base case: -0.0180                                                          (00:17:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:56)
Show buried residues
Minimal score value
-2.0372
Maximal score value
2.1078
Average score
-0.246
Total score value
-55.8454
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 Q A -1.1983
2 V A 0.0000
3 Q A -1.1983
4 L A 0.0000
5 V A 1.0920
6 Q A 0.0000
7 S A -0.1633
8 G A -0.4695
9 A A -0.0625
10 E A -0.7031
11 V A 1.5109
12 K A -0.3589
13 K A -1.7866
14 P A -0.4994
15 G A -0.5147
16 S A -0.1426
17 S A -0.0943
18 V A 0.0000
19 K A -1.8247
20 V A 0.0000
21 S A -0.0164
22 C A 0.0000
23 K A -1.4692
24 A A 0.0000
25 S A -0.2445
26 G A -0.4884
27 G A -0.5740
28 S A -0.2950
29 F A 0.0000
30 S A -0.2897
31 R A -1.8149
32 L A -0.1305
33 A A 0.1610
34 F A 0.0000
35 S A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A -0.2447
39 Q A -0.1695
40 A A -0.0601
41 P A -0.3424
42 G A -0.7340
43 Q A -1.3069
44 G A -0.3517
45 L A 0.0000
46 E A -0.3161
47 W A 0.0000
48 M A 0.0000
49 G A 0.0000
50 G A -0.0545
51 I A 0.0000
52 I A 0.8668
53 P A 0.0000
54 I A 1.3513
55 I A 2.1078
56 G A -0.1076
57 T A -0.1538
58 A A -0.2350
59 D A -1.1705
60 Y A 0.0142
61 A A 0.0000
62 Q A -1.5140
63 K A -1.9225
64 F A 0.0000
65 Q A -1.2851
66 G A -0.7733
67 R A -0.5366
68 V A 0.0000
69 T A -0.0485
70 I A 0.0000
71 T A -0.0302
72 A A -0.1451
73 D A -1.0062
74 E A -1.4108
75 S A -0.4445
76 T A -0.2013
77 N A -0.7353
78 T A 0.0000
79 A A 0.0000
80 Y A 0.2115
81 M A 0.0000
82 E A -1.0816
83 L A 0.0000
84 S A -0.1296
85 S A -0.2448
86 L A 0.0000
87 R A -1.8841
88 S A -0.8934
89 E A -1.8589
90 D A 0.0000
91 T A -0.0188
92 A A 0.0000
93 V A 0.5435
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 R A -0.2367
99 D A 0.0000
100 L A 0.2495
101 S A -0.1663
102 S A -0.1630
103 G A -0.2452
104 Y A 1.2344
105 S A 0.0000
106 D A -0.5992
107 A A 0.0000
108 L A 0.0000
109 D A -0.3220
110 I A 0.1913
111 W A 0.1611
112 G A 0.0000
113 Q A -1.2090
114 G A -0.2773
115 S A 0.0000
116 V A 1.3352
117 I A 0.0000
118 T A 0.1799
119 V A 0.0000
120 S A -0.1904
121 S A -0.2400
1 S B -0.0033
2 Y B 0.9218
3 E B -1.5600
4 L B 0.0000
5 T B -0.0709
6 Q B 0.0000
7 P B 0.1884
8 L B 1.4929
9 S B -0.0381
10 V B 0.2330
11 S B -0.1581
12 V B 0.0000
13 S B 0.0204
14 P B -0.3604
15 G B -0.7539
16 Q B -1.2988
17 T B -0.3162
18 S B 0.0000
19 T B -0.0732
20 I B 0.0000
21 T B -0.0468
22 C B 0.0000
23 S B -0.1249
24 G B -0.4280
25 E B -1.8303
26 A B -0.3372
27 L B 0.0000
28 G B -0.8094
29 D B -1.9900
30 R B -0.8263
31 Y B 0.4868
32 A B 0.0000
33 S B 0.0000
34 W B 0.0000
35 Y B 0.0000
36 Q B 0.0000
37 Q B 0.0000
38 R B -1.0929
39 P B -0.5381
40 G B -0.7384
41 Q B -1.2957
42 S B -0.2815
43 P B 0.0000
44 I B 1.0548
45 L B 0.0000
46 V B 0.0000
47 I B 0.0000
48 Y B 0.1425
49 Q B -0.1164
50 D B -0.3643
51 T B -0.3437
52 K B -1.2843
53 R B -1.0708
54 P B -0.2391
55 S B -0.3048
56 G B -0.5047
57 I B 0.0000
58 P B -0.4633
59 E B -1.9078
60 R B -0.6987
61 F B 0.0000
62 S B -0.1615
63 G B 0.0000
64 S B -0.2302
65 S B -0.1583
66 S B -0.4901
67 R B -1.8801
68 G B -0.4726
69 T B -0.0443
70 A B 0.0000
71 T B -0.0194
72 L B 0.0000
73 T B -0.0269
74 I B 0.0000
75 S B -0.1883
76 G B -0.1955
77 T B 0.0000
78 Q B -0.8168
79 A B -0.1102
80 T B -0.0602
81 D B 0.0000
82 E B -0.9893
83 A B 0.0000
84 D B -0.8499
85 Y B 0.0000
86 Y B 0.0000
87 C B 0.0000
88 Q B 0.0000
89 T B 0.0000
90 W B 0.0000
91 D B -1.3320
92 R B -2.0372
93 S B -0.3850
94 T B -0.0205
95 G B 0.0000
96 V B 0.0000
97 F B 0.1891
98 G B 0.0000
99 T B -0.0792
100 G B -0.0585
101 T B 0.0000
102 K B -1.5545
103 V B 0.0000
104 T B 0.0033
105 V B 0.4689
106 L B 1.5724
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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
VR11A -0.3151 -0.0239 View CSV PDB
LE8B -0.4068 -0.0198 View CSV PDB
IR55A -0.1679 -0.0243 View CSV PDB
IK55A -0.1378 -0.0235 View CSV PDB
LR8B -0.2328 -0.02 View CSV PDB
LR106B -0.2615 -0.0187 View CSV PDB
IR54A -0.2552 -0.0166 View CSV PDB
VK11A -0.0236 -0.0229 View CSV PDB
LK106B -0.1037 -0.0179 View CSV PDB
VK116A -0.2604 -0.0116 View CSV PDB
VE116A 0.0343 -0.0158 View CSV PDB
IE54A 0.8852 -0.0114 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018