Project name: 6fe725ec8235ae1

Status: done

Started: 2026-02-24 10:49:42
Chain sequence(s) A: GIVEQCCTSICSLYQLENYCN
B: FVNQHLCGSHLVEALYLVCGERGFFYTPKT
input PDB
Selected Chain(s) A,B
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 all 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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6fe725ec8235ae1/tmp/folded.pdb                (00:00:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:23)
Show buried residues
Minimal score value
-2.8827
Maximal score value
2.3925
Average score
-0.2217
Total score value
-11.3045
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 G A -1.1314
2 I A -0.8827
3 V A -1.3565
4 E A -2.3452
5 Q A -1.7908
6 C A 0.0000
7 C A -0.4301
8 T A -0.4430
9 S A 0.2839
10 I A 1.8681
11 C A 1.1811
12 S A 1.1153
13 L A 1.7302
14 Y A 1.1186
15 Q A -0.0487
16 L A 0.1225
17 E A -0.8159
18 N A -1.2655
19 Y A 0.0610
20 C A -0.6136
21 N A -1.5070
1 F B 2.1374
2 V B 1.6464
3 N B -0.4382
4 Q B -1.1797
5 H B -0.9382
6 L B -0.0451
7 C B -0.4336
8 G B 0.0000
9 S B -0.8020
10 H B -1.1717
11 L B 0.2711
12 V B 0.3857
13 E B -1.0663
14 A B 0.2185
15 L B 0.0000
16 Y B 1.0342
17 L B 1.3135
18 V B 0.9378
19 C B -0.4606
20 G B -1.0663
21 E B -2.6102
22 R B -2.8827
23 G B -1.2241
24 F B 0.8386
25 F B 2.3925
26 Y B 1.3509
27 T B -0.0684
28 P B -1.2421
29 K B -1.8319
30 T B -1.2203
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 0.2947 5.4327 View CSV PDB
4.5 0.2403 5.4327 View CSV PDB
5.0 0.1637 5.4327 View CSV PDB
5.5 0.085 5.4327 View CSV PDB
6.0 0.0233 5.4327 View CSV PDB
6.5 -0.0131 5.4327 View CSV PDB
7.0 -0.0235 5.4327 View CSV PDB
7.5 -0.014 5.4327 View CSV PDB
8.0 0.0058 5.4326 View CSV PDB
8.5 0.0297 5.4322 View CSV PDB
9.0 0.0543 5.4312 View CSV PDB