Project name: 491_1_1

Status: done

Started: 2026-05-13 09:16:40
Chain sequence(s) D: MMSERLAQKIKAGETPENPEEQALYEALLQSVDFNPRNLSLEQLTELIEQVAA
input PDB
Selected Chain(s) D
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 D 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                                          (00:00:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e67cf38bbed5d8b/tmp/folded.pdb                (00:00:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:18)
Show buried residues
Minimal score value
-3.6758
Maximal score value
0.2368
Average score
-1.486
Total score value
-78.757
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 M D 0.2368
2 M D -0.4825
3 S D 0.0000
4 E D -3.1562
5 R D -2.8179
6 L D 0.0000
7 A D 0.0000
8 Q D -3.0224
9 K D -2.8047
10 I D 0.0000
11 K D -2.3652
12 A D -1.7271
13 G D -2.0088
14 E D -2.7489
15 T D -1.7801
16 P D 0.0000
17 E D -2.7970
18 N D -2.2999
19 P D -2.0475
20 E D -2.5056
21 E D 0.0000
22 Q D -2.2598
23 A D -1.4718
24 L D -1.3011
25 Y D 0.0000
26 E D -2.0512
27 A D -1.0468
28 L D 0.0000
29 L D -0.9397
30 Q D -1.5172
31 S D -0.8415
32 V D -0.6616
33 D D -1.3901
34 F D -0.3443
35 N D -1.4222
36 P D 0.0000
37 R D -1.9923
38 N D -1.9387
39 L D -1.3568
40 S D -1.4816
41 L D -2.0122
42 E D -2.8970
43 Q D -2.8190
44 L D 0.0000
45 T D -3.0899
46 E D -3.6758
47 L D -2.0516
48 I D 0.0000
49 E D -3.0685
50 Q D -2.2633
51 V D -1.0008
52 A D -0.8652
53 A D -0.6700
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 -0.6366 2.3724 View CSV PDB
4.5 -0.7852 2.2496 View CSV PDB
5.0 -0.9917 2.0778 View CSV PDB
5.5 -1.2216 1.8803 View CSV PDB
6.0 -1.4375 1.6728 View CSV PDB
6.5 -1.6043 1.462 View CSV PDB
7.0 -1.7034 1.2504 View CSV PDB
7.5 -1.7478 1.0394 View CSV PDB
8.0 -1.7637 0.831 View CSV PDB
8.5 -1.7678 0.6312 View CSV PDB
9.0 -1.766 0.4537 View CSV PDB