Project name: 698b6494eebe8ad

Status: done

Started: 2025-12-26 14:05:35
Chain sequence(s) A: HMKEQPAHELLSEREFQVMILLSSGKNLTTIADNLNLSINTVSTYRTRILEKLKVDSTAALMHYAISHRL
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]                                                (00:00:00)
[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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/698b6494eebe8ad/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:58)
Show buried residues
Minimal score value
-3.2771
Maximal score value
1.1029
Average score
-0.9225
Total score value
-64.5743
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 H A -1.2000
2 M A -0.9789
3 K A -2.7109
4 E A -3.0559
5 Q A -2.6157
6 P A -1.7108
7 A A -1.1070
8 H A -0.7105
9 E A -1.4963
10 L A 0.2480
11 L A 0.0000
12 S A -1.2267
13 E A -2.4633
14 R A -2.0792
15 E A 0.0000
16 F A -0.7394
17 Q A -0.9977
18 V A 0.0000
19 M A 0.0000
20 I A 0.6108
21 L A -0.2977
22 L A 0.0000
23 S A 0.0690
24 S A -0.2558
25 G A -1.1730
26 K A -1.7874
27 N A -1.6168
28 L A -0.8527
29 T A -0.8262
30 T A -1.4934
31 I A 0.0000
32 A A 0.0000
33 D A -2.4838
34 N A -2.2925
35 L A -1.7096
36 N A -1.8967
37 L A -0.7736
38 S A -0.2789
39 I A 0.2822
40 N A -0.6384
41 T A -0.1565
42 V A 0.0000
43 S A -0.4203
44 T A -0.6246
45 Y A -0.8941
46 R A -1.1480
47 T A -1.5181
48 R A -2.2427
49 I A 0.0000
50 L A -2.2421
51 E A -3.2771
52 K A -2.0556
53 L A 0.0000
54 K A -2.8694
55 V A -1.9397
56 D A -2.3384
57 S A -1.1328
58 T A -0.6423
59 A A -0.4214
60 A A -0.5459
61 L A 0.0000
62 M A 0.4726
63 H A -0.2783
64 Y A 0.0993
65 A A 0.0000
66 I A 1.1029
67 S A -0.0704
68 H A -0.6801
69 R A -1.0181
70 L A 0.5256
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 -1.1056 1.2034 View CSV PDB
4.5 -1.1908 1.1484 View CSV PDB
5.0 -1.2868 1.0854 View CSV PDB
5.5 -1.3761 1.0193 View CSV PDB
6.0 -1.4435 0.9521 View CSV PDB
6.5 -1.4801 0.8847 View CSV PDB
7.0 -1.4881 0.8872 View CSV PDB
7.5 -1.4768 0.9248 View CSV PDB
8.0 -1.4529 0.9651 View CSV PDB
8.5 -1.418 1.0062 View CSV PDB
9.0 -1.3726 1.0475 View CSV PDB