Project name: 728f0c4a5cd42d0

Status: done

Started: 2025-11-08 02:17:35
Chain sequence(s) B: MKMPSKEEIKEKYGSDDLEKWEEALEEVMKWVEEKMMDADGYMYPISDEEEELVRFIEERVEKLKKEEAEK
input PDB
Selected Chain(s) 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 B 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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/728f0c4a5cd42d0/tmp/folded.pdb                (00:03:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:11)
Show buried residues
Minimal score value
-5.6345
Maximal score value
1.6257
Average score
-2.2974
Total score value
-163.1185
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 B 0.1454
2 K B -1.0621
3 M B -0.5755
4 P B -0.8468
5 S B -1.8087
6 K B -2.7291
7 E B -3.8201
8 E B -3.2681
9 I B 0.0000
10 K B -4.2122
11 E B -4.3679
12 K B -3.7003
13 Y B -3.3548
14 G B -3.1014
15 S B -2.4025
16 D B -3.2467
17 D B -3.4709
18 L B -4.1839
19 E B -3.8864
20 K B -3.9772
21 W B 0.0000
22 E B -4.2944
23 E B -3.9868
24 A B 0.0000
25 L B -2.6555
26 E B -3.3502
27 E B -2.4147
28 V B 0.0000
29 M B -2.3541
30 K B -3.0209
31 W B -2.3152
32 V B 0.0000
33 E B -2.6399
34 E B -3.2338
35 K B -2.6827
36 M B -0.6232
37 M B -0.3870
38 D B -0.7321
39 A B -0.8089
40 D B -1.5716
41 G B -0.3602
42 Y B 1.3825
43 M B 1.4203
44 Y B 1.6257
45 P B 0.3104
46 I B -0.6674
47 S B -1.6250
48 D B -3.4132
49 E B -3.6844
50 E B -2.8626
51 E B -3.0181
52 E B -3.6090
53 L B 0.0000
54 V B 0.0000
55 R B -2.7199
56 F B -1.8715
57 I B 0.0000
58 E B -2.9016
59 E B -3.5371
60 R B -3.4295
61 V B 0.0000
62 E B -4.7271
63 K B -4.8366
64 L B 0.0000
65 K B -5.3275
66 K B -5.4085
67 E B -5.6345
68 E B -5.2391
69 A B -3.9215
70 E B -4.3724
71 K B -3.7505
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 -1.8831 2.8754 View CSV PDB
4.5 -2.1364 2.8306 View CSV PDB
5.0 -2.4846 2.7751 View CSV PDB
5.5 -2.8675 2.7167 View CSV PDB
6.0 -3.2078 2.6682 View CSV PDB
6.5 -3.431 2.6442 View CSV PDB
7.0 -3.5017 2.6521 View CSV PDB
7.5 -3.4478 2.6871 View CSV PDB
8.0 -3.3234 2.7403 View CSV PDB
8.5 -3.1631 2.8041 View CSV PDB
9.0 -2.98 2.8705 View CSV PDB