Project name: 691

Status: done

Started: 2026-05-10 08:35:07
Chain sequence(s) A: SAVVQLGAEIKAARKKAGLSQAELAAKVGISQPYLSDIENGRTSPSIDTVSKIIKVLNEY
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                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b76e5502147531a/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)
Show buried residues
Minimal score value
-3.005
Maximal score value
1.0598
Average score
-0.7843
Total score value
-47.0577
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 S A 0.2640
2 A A 0.3437
3 V A 0.2321
4 V A 0.3624
5 Q A -0.7511
6 L A -0.3040
7 G A 0.0000
8 A A -1.0341
9 E A -2.0034
10 I A 0.0000
11 K A -1.9733
12 A A -1.8585
13 A A -1.5576
14 R A 0.0000
15 K A -3.0050
16 K A -2.5078
17 A A -1.5851
18 G A -1.5806
19 L A -1.3973
20 S A -1.2460
21 Q A -1.3475
22 A A -1.2329
23 E A -1.8728
24 L A 0.0000
25 A A 0.0000
26 A A -1.1642
27 K A -1.5845
28 V A 0.0000
29 G A -0.9168
30 I A -0.2035
31 S A -0.4733
32 Q A -1.2760
33 P A -0.6550
34 Y A -0.5205
35 L A 0.0000
36 S A -1.1630
37 D A -1.4646
38 I A 0.0000
39 E A 0.0000
40 N A -1.5017
41 G A -0.9608
42 R A -2.0216
43 T A -1.0110
44 S A -0.1181
45 P A -0.0243
46 S A 0.2499
47 I A 1.0598
48 D A -0.7983
49 T A 0.0000
50 V A 0.3914
51 S A -0.2526
52 K A -1.2033
53 I A 0.0000
54 I A -0.2548
55 K A -1.9346
56 V A 0.0000
57 L A -1.0193
58 N A -1.8732
59 E A -1.9208
60 Y A -0.3882
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 -0.7442 2.2643 View CSV PDB
4.5 -0.7967 2.0858 View CSV PDB
5.0 -0.8642 1.8868 View CSV PDB
5.5 -0.9337 1.6824 View CSV PDB
6.0 -0.9835 1.4805 View CSV PDB
6.5 -0.9954 1.303 View CSV PDB
7.0 -0.9681 1.2714 View CSV PDB
7.5 -0.9114 1.2405 View CSV PDB
8.0 -0.8362 1.2116 View CSV PDB
8.5 -0.7494 1.1876 View CSV PDB
9.0 -0.6537 1.1715 View CSV PDB