Project name: 168

Status: done

Started: 2026-05-09 16:46:23
Chain sequence(s) A: AVKVYTVHVEVPEDKVADFQADLEERKTPFKQLAPTLFEVELETLGAYELQPGDQIGFTTKAGLTAVATVTEVLSVEEKP
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)
[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                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5b335f982c783f9/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:34)
Show buried residues
Minimal score value
-4.2516
Maximal score value
1.1337
Average score
-1.097
Total score value
-87.7634
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 A A -0.7842
2 V A -1.1359
3 K A -1.8288
4 V A -1.6959
5 Y A 0.0000
6 T A -0.4634
7 V A 0.0000
8 H A -0.9646
9 V A 0.0000
10 E A -1.5202
11 V A 0.0000
12 P A -1.7950
13 E A -3.0260
14 D A -2.9749
15 K A -2.1796
16 V A -1.4160
17 A A -1.0426
18 D A -1.4076
19 F A 0.0000
20 Q A -1.6206
21 A A -2.0787
22 D A -2.5787
23 L A 0.0000
24 E A -4.0686
25 E A -4.2470
26 R A -4.2516
27 K A -3.8714
28 T A -2.6844
29 P A -1.6732
30 F A -1.4475
31 K A -1.9962
32 Q A -1.3430
33 L A -0.0991
34 A A -0.2417
35 P A -0.6084
36 T A -1.1266
37 L A -0.6861
38 F A 0.0000
39 E A -1.1729
40 V A 0.0000
41 E A -1.3042
42 L A -0.9798
43 E A -2.0022
44 T A -0.4052
45 L A 1.1337
46 G A 0.2295
47 A A 0.3140
48 Y A 0.4051
49 E A -1.3550
50 L A -1.3644
51 Q A -1.9874
52 P A -1.6410
53 G A -1.5104
54 D A -1.5497
55 Q A -1.4753
56 I A -0.4137
57 G A -0.3196
58 F A 0.0000
59 T A -0.2436
60 T A -0.6555
61 K A -1.6971
62 A A -0.5788
63 G A -0.2731
64 L A 0.9478
65 T A 0.4721
66 A A 0.0000
67 V A 0.2280
68 A A 0.0000
69 T A -1.0768
70 V A 0.0000
71 T A -1.3652
72 E A -1.5108
73 V A -0.1331
74 L A 0.5561
75 S A 0.1848
76 V A -0.6326
77 E A -2.6902
78 E A -3.2933
79 K A -2.6128
80 P A -1.1333
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.3929 2.065 View CSV PDB
4.5 -0.508 2.0194 View CSV PDB
5.0 -0.6728 1.9431 View CSV PDB
5.5 -0.8563 1.8477 View CSV PDB
6.0 -1.0214 1.752 View CSV PDB
6.5 -1.1348 1.6757 View CSV PDB
7.0 -1.1775 1.6462 View CSV PDB
7.5 -1.1597 1.7373 View CSV PDB
8.0 -1.108 1.8337 View CSV PDB
8.5 -1.041 1.9317 View CSV PDB
9.0 -0.9662 2.0296 View CSV PDB