Project name: ea4f03107c0d430

Status: done

Started: 2025-12-26 07:14:29
Chain sequence(s) A: HMQLWSATELGKELGVSAQAIGRLANQHNLKITELGEYRLDQAANSRKQVQTFYYNQLGRHRLESL
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                                          (00:01:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ea4f03107c0d430/tmp/folded.pdb                (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:41)
Show buried residues
Minimal score value
-3.3569
Maximal score value
0.7946
Average score
-1.1281
Total score value
-74.4556
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 -0.7881
2 M A -0.1978
3 Q A -1.1134
4 L A -0.7670
5 W A -0.5935
6 S A 0.0000
7 A A -0.8280
8 T A -1.1662
9 E A -1.6799
10 L A 0.0000
11 G A 0.0000
12 K A -2.6429
13 E A -2.5728
14 L A -1.0502
15 G A -0.9829
16 V A -0.2401
17 S A -1.0053
18 A A -1.1279
19 Q A -1.5901
20 A A -1.0934
21 I A 0.0000
22 G A -1.8639
23 R A -2.9929
24 L A -1.6006
25 A A 0.0000
26 N A -3.0875
27 Q A -2.8395
28 H A -2.2568
29 N A -2.3768
30 L A 0.0000
31 K A -1.0861
32 I A -0.0367
33 T A -0.6693
34 E A -1.6203
35 L A 0.0000
36 G A 0.0000
37 E A -0.9024
38 Y A 0.1607
39 R A -0.7202
40 L A -0.1637
41 D A -1.2465
42 Q A -2.5036
43 A A -1.7390
44 A A -1.6147
45 N A -2.0706
46 S A -2.4495
47 R A -3.3513
48 K A -3.3569
49 Q A -2.5626
50 V A -0.7864
51 Q A -1.0104
52 T A -0.4910
53 F A 0.0000
54 Y A -0.5807
55 Y A 0.0000
56 N A -1.2453
57 Q A -1.3845
58 L A -0.9132
59 G A 0.0000
60 R A -1.4315
61 H A -1.6440
62 R A -1.7068
63 L A 0.0000
64 E A -1.1005
65 S A -0.5657
66 L A 0.7946
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 -1.3917 0.7584 View CSV PDB
4.5 -1.4387 0.6111 View CSV PDB
5.0 -1.4957 0.4282 View CSV PDB
5.5 -1.5487 0.243 View CSV PDB
6.0 -1.5846 0.1252 View CSV PDB
6.5 -1.5956 0.0942 View CSV PDB
7.0 -1.5824 0.0704 View CSV PDB
7.5 -1.5512 0.058 View CSV PDB
8.0 -1.5086 0.1113 View CSV PDB
8.5 -1.4593 0.1815 View CSV PDB
9.0 -1.4055 0.2535 View CSV PDB