Project name: 258

Status: done

Started: 2026-05-10 10:31:50
Chain sequence(s) A: AAAAELRQIAHFIQLSAAVRGLSCSPELAMQIAEAAREKGIPIDDVLAMIRETAEQGQPIEAVLAAILEA
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                                          (00:00:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/994498ef174a9be/tmp/folded.pdb                (00:00:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:15)
Show buried residues
Minimal score value
-3.8362
Maximal score value
1.3946
Average score
-1.0363
Total score value
-72.5398
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 -0.3699
2 A A -0.6325
3 A A -0.8501
4 A A -1.3475
5 E A -2.0961
6 L A -2.1210
7 R A -2.6910
8 Q A -2.1703
9 I A -1.0242
10 A A 0.0000
11 H A -0.6894
12 F A 1.0486
13 I A 0.0000
14 Q A 0.3378
15 L A 1.3946
16 S A 0.8594
17 A A 0.0000
18 A A 0.7826
19 V A 1.2064
20 R A -0.9906
21 G A -0.6443
22 L A -0.5912
23 S A -0.3818
24 C A 0.0000
25 S A -0.9513
26 P A -1.4838
27 E A -2.0292
28 L A -1.4821
29 A A 0.0000
30 M A -1.7567
31 Q A -1.8949
32 I A 0.0000
33 A A 0.0000
34 E A -2.9428
35 A A 0.0000
36 A A 0.0000
37 R A -3.4398
38 E A -3.3140
39 K A -2.3883
40 G A -1.9686
41 I A -1.4206
42 P A -1.1539
43 I A -0.4767
44 D A -1.9095
45 D A -1.9031
46 V A 0.0000
47 L A -0.9082
48 A A -1.5312
49 M A -1.4597
50 I A 0.0000
51 R A -2.8688
52 E A -3.5741
53 T A 0.0000
54 A A -2.7818
55 E A -3.8362
56 Q A -3.2196
57 G A -2.2955
58 Q A -2.2718
59 P A -1.4652
60 I A 0.0000
61 E A -1.9759
62 A A -0.8501
63 V A 0.0000
64 L A -0.4760
65 A A -0.2495
66 A A -0.2495
67 I A 0.0000
68 L A 0.4405
69 E A -1.0719
70 A A -0.4095
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 -0.2956 2.1865 View CSV PDB
4.5 -0.4058 2.1974 View CSV PDB
5.0 -0.5564 2.2249 View CSV PDB
5.5 -0.7262 2.277 View CSV PDB
6.0 -0.8926 2.3424 View CSV PDB
6.5 -1.0346 2.3941 View CSV PDB
7.0 -1.1372 2.4211 View CSV PDB
7.5 -1.2017 2.4317 View CSV PDB
8.0 -1.241 2.4354 View CSV PDB
8.5 -1.265 2.4366 View CSV PDB
9.0 -1.2773 2.4369 View CSV PDB