Project name: 1085

Status: done

Started: 2026-05-10 09:19:26
Chain sequence(s) A: LTQAQLETIPGIGPDTAGYLLMVGFDSLAALQAATLAQLTALPGIGPKKAQNILDWAAAQ
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d41673040871d23/tmp/folded.pdb                (00:00:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:45)
Show buried residues
Minimal score value
-2.7454
Maximal score value
1.206
Average score
-0.7884
Total score value
-47.3024
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 L A -0.3735
2 T A -1.2120
3 Q A -2.2764
4 A A -1.5194
5 Q A -1.5739
6 L A 0.0000
7 E A -2.7454
8 T A -1.4248
9 I A 0.0000
10 P A -1.1416
11 G A -1.3462
12 I A 0.0000
13 G A -1.6729
14 P A -1.8972
15 D A -2.2868
16 T A -1.3386
17 A A 0.0000
18 G A -0.9949
19 Y A 0.0832
20 L A 0.0000
21 L A 0.1201
22 M A 1.2060
23 V A 0.9753
24 G A -0.0479
25 F A -0.2912
26 D A -1.3395
27 S A -0.6956
28 L A -0.3107
29 A A -0.3506
30 A A -0.5689
31 L A 0.0000
32 Q A -1.3037
33 A A -0.4567
34 A A -0.4166
35 T A -0.3172
36 L A -0.0999
37 A A -0.2318
38 Q A -0.9069
39 L A 0.0000
40 T A -0.7471
41 A A -0.3269
42 L A -0.1478
43 P A -0.3477
44 G A -0.6488
45 I A 0.0000
46 G A -1.1216
47 P A -1.3794
48 K A -2.4288
49 K A -2.1059
50 A A 0.0000
51 Q A -1.7533
52 N A -1.7573
53 I A 0.0000
54 L A -1.0339
55 D A -2.1466
56 W A -1.1574
57 A A 0.0000
58 A A -1.0367
59 A A -0.9930
60 Q A -1.4140
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.3582 2.1333 View CSV PDB
4.5 0.2882 2.1333 View CSV PDB
5.0 0.2049 2.1333 View CSV PDB
5.5 0.1191 2.1333 View CSV PDB
6.0 0.0404 2.1333 View CSV PDB
6.5 -0.0266 2.1333 View CSV PDB
7.0 -0.0815 2.1333 View CSV PDB
7.5 -0.1263 2.1333 View CSV PDB
8.0 -0.1624 2.1333 View CSV PDB
8.5 -0.1878 2.1333 View CSV PDB
9.0 -0.1976 2.1332 View CSV PDB