Project name: 159

Status: done

Started: 2026-05-09 16:43:42
Chain sequence(s) A: ATATDVFLQALAQFKAQLGIPTVLSTDSVPGVVTPLSAQFVQFAFSKKAAIEAQLAQGVPAGVIASNLVADFLQQQAAAA
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                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/76bfb362730b0d8/tmp/folded.pdb                (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:57)
Show buried residues
Minimal score value
-2.5127
Maximal score value
3.1603
Average score
-0.2609
Total score value
-20.8736
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 -0.5019
2 T A -0.6428
3 A A -0.7762
4 T A -0.4963
5 D A -0.7540
6 V A 0.0000
7 F A 0.5977
8 L A 0.9360
9 Q A -0.3811
10 A A 0.0000
11 L A 0.2418
12 A A -0.2161
13 Q A -0.9255
14 F A 0.0000
15 K A -0.6452
16 A A -0.7742
17 Q A -1.1556
18 L A -0.2425
19 G A -0.6087
20 I A 0.1464
21 P A 0.5170
22 T A 1.0905
23 V A 2.4342
24 L A 2.3768
25 S A 1.1724
26 T A -0.0817
27 D A -1.3749
28 S A -0.3459
29 V A 1.5284
30 P A 1.0670
31 G A 1.9403
32 V A 3.1603
33 V A 2.7935
34 T A 1.2876
35 P A 0.3790
36 L A 0.2367
37 S A 0.0000
38 A A 0.1562
39 Q A -0.7545
40 F A 0.0000
41 V A 0.2899
42 Q A -0.6872
43 F A -0.5889
44 A A 0.0000
45 F A 0.7512
46 S A -0.1562
47 K A -0.9781
48 K A -1.3347
49 A A -1.1124
50 A A -1.0173
51 I A 0.0000
52 E A -2.4078
53 A A -1.5194
54 Q A -1.3627
55 L A -1.0962
56 A A -1.1296
57 Q A -1.6706
58 G A -1.1381
59 V A -0.3622
60 P A -0.0631
61 A A -0.3535
62 G A -0.3307
63 V A 0.5648
64 I A 0.0000
65 A A 0.0000
66 S A -0.9035
67 N A -1.4314
68 L A 0.0000
69 V A 0.0000
70 A A -1.6853
71 D A -2.5127
72 F A 0.0000
73 L A -1.4433
74 Q A -2.2436
75 Q A -2.2390
76 Q A -1.5647
77 A A -1.0030
78 A A -0.7316
79 A A -0.4943
80 A A -0.3031
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 0.6827 3.7192 View CSV PDB
4.5 0.6355 3.7192 View CSV PDB
5.0 0.5799 3.7192 View CSV PDB
5.5 0.5224 3.7192 View CSV PDB
6.0 0.4698 3.7192 View CSV PDB
6.5 0.4268 3.7192 View CSV PDB
7.0 0.3955 3.7192 View CSV PDB
7.5 0.3752 3.7192 View CSV PDB
8.0 0.3644 3.7192 View CSV PDB
8.5 0.3636 3.7192 View CSV PDB
9.0 0.3733 3.7192 View CSV PDB