Project name: 134

Status: done

Started: 2026-05-07 14:30:47
Chain sequence(s) A: AQAALDKAAVYAAAKELLYTGSDDLQTVSVTPWTASDAQVSAAVKEAIEKKGKQALIDKLVDEYGYSKEKATELVDKYSA
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (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                                          (00:02:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f3e0a300a80ad2b/tmp/folded.pdb                (00:02:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:48)
Show buried residues
Minimal score value
-3.8804
Maximal score value
1.532
Average score
-1.1351
Total score value
-90.806
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 -0.2587
2 Q A -0.8378
3 A A -0.2573
4 A A 0.2740
5 L A 0.6754
6 D A 0.0000
7 K A -0.4977
8 A A 0.0000
9 A A 0.2846
10 V A 0.0000
11 Y A 0.0000
12 A A -0.3893
13 A A 0.0000
14 A A 0.0000
15 K A -0.7737
16 E A -1.0362
17 L A -0.7859
18 L A -0.4593
19 Y A 0.2232
20 T A -0.2637
21 G A -1.2855
22 S A -1.6069
23 D A -2.6967
24 D A -2.3499
25 L A -0.3318
26 Q A -0.9469
27 T A 0.3490
28 V A 1.5320
29 S A 0.6521
30 V A 0.7725
31 T A 0.8453
32 P A 0.6382
33 W A 1.2639
34 T A 0.2381
35 A A 0.0000
36 S A -1.1306
37 D A -2.1558
38 A A -1.2672
39 Q A -1.5328
40 V A 0.0000
41 S A -1.8006
42 A A -1.2938
43 A A -1.5050
44 V A 0.0000
45 K A -3.1572
46 E A -3.1915
47 A A 0.0000
48 I A -2.9604
49 E A -3.8804
50 K A -3.6915
51 K A -3.1301
52 G A -2.7455
53 K A -2.8549
54 Q A -2.1094
55 A A -1.6400
56 L A 0.0000
57 I A 0.0000
58 D A -2.2646
59 K A -1.9865
60 L A 0.0000
61 V A -2.1132
62 D A -2.9809
63 E A -2.7088
64 Y A -1.2031
65 G A -1.3466
66 Y A -1.3982
67 S A -2.0273
68 K A -3.0830
69 E A -3.2620
70 K A -2.7642
71 A A 0.0000
72 T A -3.2020
73 E A -3.8135
74 L A 0.0000
75 V A 0.0000
76 D A -3.5576
77 K A -3.1002
78 Y A 0.0000
79 S A -1.7819
80 A A -1.1367
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 -0.687 3.9415 View CSV PDB
4.5 -0.8169 3.9417 View CSV PDB
5.0 -0.976 3.9424 View CSV PDB
5.5 -1.1392 3.9444 View CSV PDB
6.0 -1.2767 3.9493 View CSV PDB
6.5 -1.3638 3.9581 View CSV PDB
7.0 -1.3961 3.9701 View CSV PDB
7.5 -1.3878 3.9837 View CSV PDB
8.0 -1.3547 3.9979 View CSV PDB
8.5 -1.302 4.0123 View CSV PDB
9.0 -1.2272 4.0266 View CSV PDB