Project name: 202

Status: done

Started: 2026-05-10 10:18:09
Chain sequence(s) A: MDLSTFKAQLAALIAAEAAPAQIVALCQEAKDGGLLPINIACACNALFDQVPDSIKPEFIEQMTAFFNSL
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.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e47991b4cbabca3/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:13)
Show buried residues
Minimal score value
-3.0091
Maximal score value
2.3202
Average score
-0.7363
Total score value
-51.5409
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 M A -1.3501
2 D A -1.8440
3 L A -0.9465
4 S A -0.9629
5 T A -0.9574
6 F A 0.0000
7 K A -1.2795
8 A A -0.6673
9 Q A -0.7997
10 L A 0.0000
11 A A -0.5710
12 A A -0.3770
13 L A -0.4725
14 I A 0.0000
15 A A -0.6581
16 A A -0.6488
17 E A -2.0048
18 A A 0.0000
19 A A -0.7669
20 P A 0.0000
21 A A -0.5705
22 Q A -1.0160
23 I A 0.0000
24 V A -0.4342
25 A A -0.9284
26 L A 0.0000
27 C A 0.0000
28 Q A -2.1217
29 E A -3.0091
30 A A 0.0000
31 K A -2.2200
32 D A -2.9878
33 G A -2.2213
34 G A -1.4165
35 L A -0.4995
36 L A 1.4624
37 P A 1.6209
38 I A 2.3202
39 N A 0.7027
40 I A 0.0000
41 A A 0.7017
42 C A 0.5802
43 A A 0.0000
44 C A 0.0000
45 N A -1.2392
46 A A -0.7008
47 L A -0.8733
48 F A -0.9879
49 D A -2.5187
50 Q A -2.4010
51 V A 0.0000
52 P A -1.9659
53 D A -2.7357
54 S A -1.5968
55 I A -1.3529
56 K A -1.8867
57 P A -1.7074
58 E A -2.4885
59 F A 0.0000
60 I A -0.5919
61 E A -2.2042
62 Q A -1.4215
63 M A 0.0000
64 T A -0.8326
65 A A -0.5375
66 F A 0.0000
67 F A 0.4260
68 N A -0.7125
69 S A 0.0735
70 L A 1.0580
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 0.2678 3.9907 View CSV PDB
4.5 0.154 3.9907 View CSV PDB
5.0 0.0138 3.9907 View CSV PDB
5.5 -0.1362 3.9907 View CSV PDB
6.0 -0.2789 3.9907 View CSV PDB
6.5 -0.3987 3.9907 View CSV PDB
7.0 -0.4865 3.9907 View CSV PDB
7.5 -0.5457 3.9907 View CSV PDB
8.0 -0.584 3.9907 View CSV PDB
8.5 -0.6044 3.9907 View CSV PDB
9.0 -0.6067 3.9907 View CSV PDB