Project name: 77u

Status: done

Started: 2026-05-10 13:33:16
Chain sequence(s) A: GGAKYAKLKDLAFKVMDKVAAGESLADIKAFAVTELNKIGEADLAAKVAAAESGPEVVKLIQDKILEIMS
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 globular. Max 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                                          (00:01:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/20579cbb0831d7e/tmp/folded.pdb                (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:08)
Show buried residues
Minimal score value
-2.7075
Maximal score value
0.6411
Average score
-0.9875
Total score value
-69.1272
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 G A -0.4916
2 G A -0.6777
3 A A -0.8606
4 K A -0.9810
5 Y A -0.7671
6 A A -1.3976
7 K A -2.0405
8 L A 0.0000
9 K A -1.6845
10 D A -1.9099
11 L A 0.0000
12 A A 0.0000
13 F A -0.0152
14 K A -1.1662
15 V A 0.0000
16 M A -0.5884
17 D A -1.8038
18 K A -1.7297
19 V A -0.9518
20 A A -0.9392
21 A A -1.1072
22 G A -1.3581
23 E A -2.4393
24 S A -1.4027
25 L A -0.8961
26 A A -1.0669
27 D A -1.9718
28 I A 0.0000
29 K A -0.7355
30 A A -0.4333
31 F A -0.3694
32 A A 0.0000
33 V A -0.9465
34 T A -0.8968
35 E A -1.5696
36 L A 0.0000
37 N A -2.4750
38 K A -2.4475
39 I A -1.5433
40 G A -1.6371
41 E A 0.0000
42 A A -1.7805
43 D A -2.3466
44 L A 0.0000
45 A A 0.0000
46 A A -1.4167
47 K A -2.0760
48 V A 0.0000
49 A A -0.8264
50 A A -1.0744
51 A A 0.0000
52 E A -2.0498
53 S A -1.4124
54 G A 0.0000
55 P A -1.2112
56 E A -2.3392
57 V A 0.0000
58 V A 0.0000
59 K A -2.7075
60 L A -1.9596
61 I A 0.0000
62 Q A -2.0380
63 D A -2.4839
64 K A -1.6059
65 I A 0.0000
66 L A -0.0085
67 E A -1.3177
68 I A 0.0565
69 M A 0.6411
70 S A 0.1304
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.3333 2.084 View CSV PDB
4.5 -0.4568 1.8885 View CSV PDB
5.0 -0.6035 1.6711 View CSV PDB
5.5 -0.7512 1.4566 View CSV PDB
6.0 -0.8746 1.2639 View CSV PDB
6.5 -0.9534 1.1106 View CSV PDB
7.0 -0.9841 1.0062 View CSV PDB
7.5 -0.9778 0.9429 View CSV PDB
8.0 -0.9473 0.9089 View CSV PDB
8.5 -0.8955 0.9082 View CSV PDB
9.0 -0.8188 0.961 View CSV PDB