Project name: 63b498d868b7837

Status: done

Started: 2025-12-26 12:01:28
Chain sequence(s) A: HMVQPNSEDLSVKHKDWQQLVHKYQGIKAARQSLEGGALYAWLYRHDRDWLVHWNQQHQQERLA
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/63b498d868b7837/tmp/folded.pdb                (00:02:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:37)
Show buried residues
Minimal score value
-3.5116
Maximal score value
1.18
Average score
-1.4425
Total score value
-92.3217
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 -0.2305
2 M A 0.6618
3 V A 1.1800
4 Q A -0.8457
5 P A -1.0819
6 N A -1.9720
7 S A -1.7398
8 E A -2.2191
9 D A -1.6457
10 L A -1.3749
11 S A -1.0396
12 V A -0.2948
13 K A -1.4891
14 H A -1.6556
15 K A -2.5582
16 D A -2.9829
17 W A 0.0000
18 Q A -2.5177
19 Q A -3.3545
20 L A 0.0000
21 V A 0.0000
22 H A -2.7450
23 K A -2.7208
24 Y A -1.9850
25 Q A -2.7197
26 G A -2.7863
27 I A -2.1781
28 K A -2.6969
29 A A -2.1122
30 A A 0.0000
31 R A -2.5231
32 Q A -2.1567
33 S A -1.0444
34 L A 0.0962
35 E A -1.6698
36 G A 0.0000
37 G A -1.2120
38 A A -0.4086
39 L A 0.0000
40 Y A -0.8698
41 A A -0.3909
42 W A -0.4622
43 L A 0.0000
44 Y A -0.8474
45 R A -2.1746
46 H A -1.4039
47 D A -1.7768
48 R A -2.2985
49 D A -2.3172
50 W A -1.0470
51 L A 0.0000
52 V A -0.2821
53 H A -1.5520
54 W A -1.3120
55 N A 0.0000
56 Q A -2.2842
57 Q A -2.7026
58 H A -2.8170
59 Q A -3.4613
60 Q A -3.3356
61 E A -3.5116
62 R A -2.7568
63 L A -0.3316
64 A A -0.3640
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 -1.7939 0.7631 View CSV PDB
4.5 -1.8743 0.7237 View CSV PDB
5.0 -1.9692 0.739 View CSV PDB
5.5 -2.0528 0.7762 View CSV PDB
6.0 -2.1046 0.8426 View CSV PDB
6.5 -2.1192 0.9204 View CSV PDB
7.0 -2.1076 0.9785 View CSV PDB
7.5 -2.0845 1.0075 View CSV PDB
8.0 -2.0567 1.0187 View CSV PDB
8.5 -2.0242 1.0225 View CSV PDB
9.0 -1.9834 1.0237 View CSV PDB