Project name: 111

Status: done

Started: 2026-05-10 10:09:45
Chain sequence(s) A: MTTEEYLEKTKDNIPACIMDFVQNKITYDEAVEDLKVFCKEEAEAQGVDEDTLFAHYKKRLDAAYAAKTA
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b1d9ce36aece2f7/tmp/folded.pdb                (00:01:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:23)
Show buried residues
Minimal score value
-4.2043
Maximal score value
0.0651
Average score
-1.5706
Total score value
-109.9396
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 0.0651
2 T A -0.8542
3 T A -2.0263
4 E A -3.0790
5 E A -3.1066
6 Y A 0.0000
7 L A -2.9242
8 E A -4.2043
9 K A -3.8336
10 T A -2.8900
11 K A -3.5658
12 D A -3.0997
13 N A -1.7639
14 I A 0.0419
15 P A 0.0000
16 A A 0.0034
17 C A 0.0000
18 I A 0.0000
19 M A 0.0573
20 D A -1.4133
21 F A 0.0000
22 V A -0.3321
23 Q A -1.7293
24 N A -2.3886
25 K A -2.5709
26 I A -1.8175
27 T A -1.4711
28 Y A -1.7108
29 D A -2.9864
30 E A -3.4666
31 A A 0.0000
32 V A -2.4756
33 E A -3.5474
34 D A -2.9645
35 L A 0.0000
36 K A -2.5984
37 V A -0.8071
38 F A -1.1899
39 C A 0.0000
40 K A -3.0988
41 E A -3.1486
42 E A -2.5353
43 A A 0.0000
44 E A -3.4865
45 A A -1.9817
46 Q A -1.5298
47 G A -1.6886
48 V A 0.0000
49 D A -2.8867
50 E A -3.3439
51 D A -2.8606
52 T A -1.7290
53 L A 0.0000
54 F A -1.4648
55 A A -1.3898
56 H A -1.3867
57 Y A 0.0000
58 K A -1.7671
59 K A -2.4820
60 R A -1.7774
61 L A 0.0000
62 D A -1.6771
63 A A -1.1065
64 A A -0.5220
65 Y A -0.3184
66 A A -0.4164
67 A A -0.4710
68 K A -1.3322
69 T A -0.5877
70 A A -0.3016
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.0866 1.3019 View CSV PDB
4.5 -1.2765 1.2265 View CSV PDB
5.0 -1.5142 1.1363 View CSV PDB
5.5 -1.7587 1.0402 View CSV PDB
6.0 -1.9646 0.942 View CSV PDB
6.5 -2.0923 0.8432 View CSV PDB
7.0 -2.134 0.7444 View CSV PDB
7.5 -2.1152 0.7239 View CSV PDB
8.0 -2.0632 0.861 View CSV PDB
8.5 -1.9881 1.0576 View CSV PDB
9.0 -1.8873 1.2609 View CSV PDB