Project name: a5967c80e7c3b78

Status: done

Started: 2026-06-26 06:07:59
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGEAEAKPQGIWGGEKGEAEAKGPLGGQPR
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 partially or entirely disordered. Average 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                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a5967c80e7c3b78/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)
Show buried residues
Minimal score value
-3.5249
Maximal score value
4.0544
Average score
-0.4865
Total score value
-32.1104
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 A -0.5048
2 K A -2.1092
3 K A -2.5531
4 K A -1.9203
5 I A 0.1045
6 I A 0.8513
7 S A 0.5470
8 A A 1.4522
9 I A 3.2342
10 L A 3.8185
11 M A 3.6423
12 S A 3.0323
13 T A 3.1412
14 V A 4.0544
15 I A 3.9370
16 L A 3.0532
17 S A 1.9004
18 A A 1.8002
19 A A 1.5814
20 A A 0.8387
21 P A 0.4394
22 L A 1.1795
23 S A 0.2530
24 G A -0.0264
25 A A 0.3415
26 S A 0.2049
27 A A 0.1347
28 A A -0.0150
29 C A 0.2095
30 T A -0.4062
31 G A -0.8844
32 S A -1.0880
33 T A -1.4527
34 Q A -2.3012
35 H A -2.8341
36 Q A -2.8953
37 C A -2.1308
38 G A -2.8254
39 E A -3.5249
40 A A -2.6969
41 E A -3.3610
42 A A -2.6145
43 K A -3.2235
44 P A -1.7594
45 Q A -1.7630
46 G A -0.1609
47 I A 1.8603
48 W A 1.3015
49 G A -0.6027
50 G A -1.4798
51 E A -3.2889
52 K A -3.4055
53 G A -3.1642
54 E A -3.0968
55 A A -1.8449
56 E A -2.6116
57 A A -1.9867
58 K A -2.3379
59 G A -1.1432
60 P A -0.1661
61 L A 1.0014
62 G A -0.2589
63 G A -1.2553
64 Q A -2.1077
65 P A -1.9063
66 R A -2.3174
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 0.2472 5.0227 View CSV PDB
4.5 0.2059 5.0227 View CSV PDB
5.0 0.1523 5.0227 View CSV PDB
5.5 0.1106 5.0227 View CSV PDB
6.0 0.103 5.0227 View CSV PDB
6.5 0.1362 5.0227 View CSV PDB
7.0 0.2074 5.0227 View CSV PDB
7.5 0.3078 5.0227 View CSV PDB
8.0 0.4244 5.0227 View CSV PDB
8.5 0.547 5.0227 View CSV PDB
9.0 0.6694 5.0227 View CSV PDB