Project name: 93575df6f7ec2a0

Status: done

Started: 2025-03-12 00:51:01
Chain sequence(s) A: SKKLTIILHRNGETYTFETELDERSKTESPDGRITLEVFLHEGTLSVLLRNAVQADEGEYEVIVDGLTNRNEGKVKDGVIELTLSKEVLESIQKTPETTIEIRQQ
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                                          (00:01:46)
[INFO]       AutoMut:  Residue number 45 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:47)
[INFO]       AutoMut:  Residue number 46 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:47)
[INFO]       AutoMut:  Residue number 47 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:47)
[INFO]       AutoMut:  Residue number 48 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:47)
[INFO]       AutoMut:  Residue number 49 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:47)
[INFO]       AutoMut:  Residue number 52 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:47)
[INFO]       AutoMut:  Residue number 56 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:47)
[INFO]       AutoMut:  Residue number 60 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:47)
[CRITICAL]   AutoMut:  Couldn't find residues suitable for automated mutations (exceeding a        
                       threshold of -0.20). No automated mutations performed.                      (00:01:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:47)
Show buried residues
Minimal score value
-3.8901
Maximal score value
0.0
Average score
-1.52
Total score value
-159.6052
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 S A -1.7965
2 K A 0.0000
3 K A -3.0814
4 L A 0.0000
5 T A -1.5323
6 I A 0.0000
7 I A -0.5057
8 L A 0.0000
9 H A -1.9920
10 R A 0.0000
11 N A -2.0487
12 G A -1.7663
13 E A -2.1309
14 T A -1.2805
15 Y A 0.0000
16 T A -0.7019
17 F A 0.0000
18 E A -2.6337
19 T A 0.0000
20 E A -3.7335
21 L A 0.0000
22 D A -3.5580
23 E A -3.8676
24 R A -3.2555
25 S A -2.7714
26 K A -3.0613
27 T A -2.3207
28 E A -3.2337
29 S A 0.0000
30 P A -1.8713
31 D A -2.6555
32 G A -2.8348
33 R A -3.2515
34 I A 0.0000
35 T A -2.3340
36 L A 0.0000
37 E A 0.0000
38 V A 0.0000
39 F A -1.3112
40 L A -1.0652
41 H A -1.3637
42 E A -2.0234
43 G A -1.6057
44 T A -1.0758
45 L A 0.0000
46 S A 0.0000
47 V A 0.0000
48 L A 0.0000
49 L A 0.0000
50 R A -2.1481
51 N A -1.9173
52 A A 0.0000
53 V A -0.5883
54 Q A -1.3360
55 A A -0.8026
56 D A 0.0000
57 E A -2.5715
58 G A -2.7629
59 E A -3.8757
60 Y A 0.0000
61 E A -2.6209
62 V A 0.0000
63 I A -0.8532
64 V A 0.0000
65 D A -1.9236
66 G A -1.0557
67 L A -0.6224
68 T A -0.9589
69 N A -1.2673
70 R A -2.9791
71 N A -2.9886
72 E A -3.8901
73 G A 0.0000
74 K A -3.5101
75 V A -2.6902
76 K A -3.0658
77 D A -2.8202
78 G A -2.0131
79 V A -1.8109
80 I A 0.0000
81 E A -2.1788
82 L A 0.0000
83 T A -1.0432
84 L A 0.0000
85 S A -1.9659
86 K A -3.1048
87 E A -3.2604
88 V A 0.0000
89 L A 0.0000
90 E A -3.3457
91 S A -2.7545
92 I A 0.0000
93 Q A -3.3051
94 K A -2.9474
95 T A -2.1973
96 P A -2.0472
97 E A -2.9428
98 T A 0.0000
99 T A -1.1752
100 I A 0.0000
101 E A -1.3663
102 I A 0.0000
103 R A -2.8016
104 Q A -2.6967
105 Q A -2.7361
Download PDB file
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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 .

It seems that no suitable candidates for mutation were found. Please see the simualtion's log