Project name: 1139

Status: done

Started: 2026-05-10 09:24:27
Chain sequence(s) A: ASLSEQAAAAFREGVKLAGQGKTAEAIAKLQEAQALFTQAGNAELAGVCAEAIAALQAAE
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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a95e9a8ea0c2ecc/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:30)
Show buried residues
Minimal score value
-2.5445
Maximal score value
0.0444
Average score
-1.1637
Total score value
-69.8237
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 -0.5345
2 S A -0.6283
3 L A -0.5805
4 S A -1.1261
5 E A -1.9353
6 Q A -1.4602
7 A A 0.0000
8 A A -1.3310
9 A A -1.3922
10 A A -1.8026
11 F A -1.2222
12 R A -1.9516
13 E A -2.0531
14 G A 0.0000
15 V A -0.2891
16 K A -2.1771
17 L A -2.0163
18 A A -1.5197
19 G A -1.5736
20 Q A -2.0946
21 G A -2.0637
22 K A -2.1325
23 T A -1.6791
24 A A -1.3368
25 E A -2.0846
26 A A 0.0000
27 I A -0.8349
28 A A -1.4375
29 K A -1.9691
30 L A 0.0000
31 Q A -2.1631
32 E A -2.5445
33 A A 0.0000
34 Q A -1.4011
35 A A -1.3395
36 L A -1.1800
37 F A 0.0000
38 T A -1.2406
39 Q A -1.3100
40 A A -0.9645
41 G A -1.1382
42 N A -1.2514
43 A A -1.1281
44 E A -1.5942
45 L A -0.4359
46 A A -0.8460
47 G A -0.7407
48 V A 0.0444
49 C A 0.0000
50 A A -0.8635
51 E A -1.4417
52 A A -0.4209
53 I A -0.6299
54 A A -0.6081
55 A A -0.7642
56 L A -0.8242
57 Q A -1.6931
58 A A -0.9494
59 A A -1.0583
60 E A -2.1108
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 -0.4269 1.2934 View CSV PDB
4.5 -0.5255 1.2217 View CSV PDB
5.0 -0.6673 1.1028 View CSV PDB
5.5 -0.8256 0.9535 View CSV PDB
6.0 -0.9676 0.7982 View CSV PDB
6.5 -1.0626 0.6611 View CSV PDB
7.0 -1.0945 0.5651 View CSV PDB
7.5 -1.075 0.5155 View CSV PDB
8.0 -1.0285 0.4958 View CSV PDB
8.5 -0.9714 0.489 View CSV PDB
9.0 -0.9112 0.4867 View CSV PDB