Project name: 1648

Status: done

Started: 2026-05-07 14:53:17
Chain sequence(s) A: AETFGERLKRLRKEKGLSLGELSELTGISTSRLSDLERGKATASYDEIVTLADALDVDAYYLVTGEEKPA
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/62d59c77de3c0dd/tmp/folded.pdb                (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:59)
Show buried residues
Minimal score value
-3.5884
Maximal score value
0.6696
Average score
-1.0767
Total score value
-75.3675
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 -0.4304
2 E A -0.9682
3 T A -0.9551
4 F A -0.5377
5 G A 0.0000
6 E A -2.2133
7 R A 0.0000
8 L A 0.0000
9 K A -2.4011
10 R A -2.6215
11 L A -2.3088
12 R A 0.0000
13 K A -3.4637
14 E A -3.5884
15 K A -3.1195
16 G A -2.4006
17 L A -1.5513
18 S A -1.2733
19 L A -0.8388
20 G A -1.0472
21 E A -1.6623
22 L A 0.0000
23 S A -1.0500
24 E A -1.7021
25 L A 0.0362
26 T A -0.3384
27 G A -0.7479
28 I A -0.3729
29 S A -0.7481
30 T A -0.8346
31 S A -0.6047
32 R A -1.1221
33 L A 0.0000
34 S A -1.3528
35 D A -2.1298
36 L A 0.0000
37 E A 0.0000
38 R A -2.9653
39 G A -2.3926
40 K A -2.7078
41 A A -1.5439
42 T A -0.4853
43 A A -0.1879
44 S A 0.0491
45 Y A 0.6696
46 D A -0.8463
47 E A -0.4654
48 I A 0.4035
49 V A 0.3882
50 T A -0.4317
51 L A 0.0000
52 A A 0.0000
53 D A -1.9970
54 A A -0.9385
55 L A 0.0000
56 D A -2.5404
57 V A -0.9760
58 D A -1.4234
59 A A -0.1232
60 Y A -0.2293
61 Y A -0.9985
62 L A 0.0000
63 V A 0.5554
64 T A -0.6975
65 G A -1.4389
66 E A -2.9919
67 E A -3.4523
68 K A -2.9112
69 P A -1.6481
70 A A -0.6925
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 -0.7178 1.634 View CSV PDB
4.5 -0.8352 1.3969 View CSV PDB
5.0 -0.9898 1.1142 View CSV PDB
5.5 -1.1583 0.8838 View CSV PDB
6.0 -1.3102 0.6717 View CSV PDB
6.5 -1.4209 0.5913 View CSV PDB
7.0 -1.4834 0.6526 View CSV PDB
7.5 -1.5069 0.7506 View CSV PDB
8.0 -1.5043 0.8594 View CSV PDB
8.5 -1.4844 0.9718 View CSV PDB
9.0 -1.4485 1.0835 View CSV PDB