Project name: 713

Status: done

Started: 2026-05-07 14:05:08
Chain sequence(s) A: ALSPGQQLEAAIANGDLDAAKAIAEEYVFPDDLVAKLADFYQSKGELDLAADLQGYLDSK
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.         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:01:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4fe329071740b92/tmp/folded.pdb                (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:23)
Show buried residues
Minimal score value
-2.8473
Maximal score value
1.2502
Average score
-1.2334
Total score value
-74.0029
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 A A 0.6080
2 L A 1.0688
3 S A 0.0118
4 P A -0.0590
5 G A -0.4290
6 Q A -1.1325
7 Q A -0.9011
8 L A 0.0000
9 E A -1.7998
10 A A -1.1967
11 A A 0.0000
12 I A -1.2744
13 A A -1.0150
14 N A -1.6942
15 G A -1.6165
16 D A -2.0578
17 L A -1.6269
18 D A -2.1625
19 A A -1.6145
20 A A 0.0000
21 K A -2.0015
22 A A -1.4061
23 I A -0.8445
24 A A -0.9521
25 E A -2.3240
26 E A -1.9222
27 Y A 0.3224
28 V A 1.2502
29 F A 0.0000
30 P A -1.1371
31 D A -2.8034
32 D A -2.8473
33 L A -1.9495
34 V A 0.0000
35 A A -1.9879
36 K A -2.3544
37 L A 0.0000
38 A A 0.0000
39 D A -2.6289
40 F A 0.0000
41 Y A 0.0000
42 Q A -2.3869
43 S A -1.7781
44 K A -1.9247
45 G A -1.4532
46 E A -1.4329
47 L A -0.9076
48 D A -1.8523
49 L A -1.1201
50 A A 0.0000
51 A A -1.6387
52 D A -2.2101
53 L A -1.6859
54 Q A -2.2315
55 G A -1.8973
56 Y A -1.5995
57 L A -2.3001
58 D A -2.7013
59 S A -1.8995
60 K A -2.5056
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.089 2.2135 View CSV PDB
4.5 -0.2675 2.0854 View CSV PDB
5.0 -0.4857 1.9035 View CSV PDB
5.5 -0.7193 1.7824 View CSV PDB
6.0 -0.9453 1.7824 View CSV PDB
6.5 -1.1465 1.7824 View CSV PDB
7.0 -1.3149 1.7824 View CSV PDB
7.5 -1.453 1.7824 View CSV PDB
8.0 -1.5661 1.7824 View CSV PDB
8.5 -1.6503 1.7824 View CSV PDB
9.0 -1.6944 1.7824 View CSV PDB