Project name: 946a47d25e515b7

Status: done

Started: 2025-12-26 12:01:14
Chain sequence(s) A: HMMQTKRMEEIMELIQQKQYVDVQHLAAQLHVTPKTIRLDLERLEGMNLLQRVHGGAVISKQ
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.         (00:00:02)
[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                                          (00:04:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/946a47d25e515b7/tmp/folded.pdb                (00:04:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:42)
Show buried residues
Minimal score value
-3.4548
Maximal score value
0.2906
Average score
-1.2794
Total score value
-79.3239
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 -0.7480
2 M A -0.1849
3 M A 0.2906
4 Q A -0.6490
5 T A -1.1144
6 K A -1.8607
7 R A 0.0000
8 M A 0.0000
9 E A -3.1121
10 E A -2.6745
11 I A 0.0000
12 M A -2.2791
13 E A -3.4548
14 L A -2.3857
15 I A 0.0000
16 Q A -2.9522
17 Q A -3.1414
18 K A -2.9956
19 Q A -2.2365
20 Y A -0.6838
21 V A 0.0000
22 D A -1.0246
23 V A 0.0000
24 Q A -2.3962
25 H A -2.0968
26 L A 0.0000
27 A A 0.0000
28 A A -1.4014
29 Q A -1.7816
30 L A -1.1259
31 H A -1.2995
32 V A -0.8069
33 T A -1.1373
34 P A -1.8615
35 K A -2.2060
36 T A -1.3089
37 I A 0.0000
38 R A -2.9150
39 L A -1.3044
40 D A 0.0000
41 L A 0.0000
42 E A -3.0848
43 R A -2.6778
44 L A 0.0000
45 E A -1.9282
46 G A -1.6405
47 M A -0.5546
48 N A -1.6963
49 L A -0.5216
50 L A 0.0000
51 Q A -1.5794
52 R A -1.7577
53 V A -0.5524
54 H A -1.1801
55 G A -1.4928
56 G A 0.0000
57 A A 0.0000
58 V A -0.3878
59 I A -1.2520
60 S A -1.7503
61 K A -2.3320
62 Q A -2.0875
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 -1.6731 0.0 View CSV PDB
4.5 -1.715 0.0 View CSV PDB
5.0 -1.7698 0.0 View CSV PDB
5.5 -1.8143 0.0 View CSV PDB
6.0 -1.8234 0.0429 View CSV PDB
6.5 -1.7881 0.1912 View CSV PDB
7.0 -1.7187 0.3426 View CSV PDB
7.5 -1.6328 0.4777 View CSV PDB
8.0 -1.5422 0.6004 View CSV PDB
8.5 -1.4508 0.7173 View CSV PDB
9.0 -1.36 0.8305 View CSV PDB