Project name: 66b86ce1cdc2e28

Status: done

Started: 2025-12-26 13:57:14
Chain sequence(s) A: HMLLKKETALELIDLVKNRHIMYDAYIGGQGISEDKFYNHLEDYRITPEIQMLVKKTRIMVPSIVEYVKK
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/66b86ce1cdc2e28/tmp/folded.pdb                (00:03:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:02)
Show buried residues
Minimal score value
-3.6748
Maximal score value
2.0609
Average score
-0.8686
Total score value
-60.8003
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 0.0593
2 M A 1.3820
3 L A 2.0609
4 L A 0.7897
5 K A -1.8391
6 K A -2.8081
7 E A -3.1040
8 T A -1.9715
9 A A -1.3342
10 L A -1.9099
11 E A -2.2444
12 L A -0.3013
13 I A 0.0000
14 D A -2.0087
15 L A -0.2381
16 V A -0.9223
17 K A -1.9995
18 N A -2.6526
19 R A -2.7364
20 H A -1.8919
21 I A -0.3478
22 M A -0.2651
23 Y A 0.3789
24 D A 0.3692
25 A A 0.7607
26 Y A 1.7097
27 I A 1.5331
28 G A 0.0656
29 G A -0.1062
30 Q A 0.2434
31 G A 0.0000
32 I A 0.0000
33 S A 0.0000
34 E A 0.0000
35 D A -2.5072
36 K A -2.5359
37 F A 0.0000
38 Y A -1.7478
39 N A -2.8846
40 H A -3.3104
41 L A 0.0000
42 E A -3.6748
43 D A -3.5613
44 Y A -2.0829
45 R A -2.8933
46 I A -1.3119
47 T A -0.7013
48 P A -0.8113
49 E A -0.7525
50 I A 0.7113
51 Q A -0.4782
52 M A 0.4766
53 L A 0.5302
54 V A 0.0000
55 K A -0.6506
56 K A -1.2124
57 T A -0.5473
58 R A 0.1580
59 I A 0.9945
60 M A 0.3387
61 V A 0.0000
62 P A -0.8196
63 S A -0.7196
64 I A 0.0000
65 V A -1.3689
66 E A -2.1390
67 Y A -0.9855
68 V A -1.3039
69 K A -3.0063
70 K A -2.6745
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 -0.9225 2.5783 View CSV PDB
4.5 -1.0572 2.5697 View CSV PDB
5.0 -1.2146 2.5607 View CSV PDB
5.5 -1.3597 2.5515 View CSV PDB
6.0 -1.4538 2.5423 View CSV PDB
6.5 -1.4735 2.5332 View CSV PDB
7.0 -1.4324 2.5242 View CSV PDB
7.5 -1.3622 2.5155 View CSV PDB
8.0 -1.28 2.5348 View CSV PDB
8.5 -1.1874 2.7011 View CSV PDB
9.0 -1.0803 2.8629 View CSV PDB