Project name: 136

Status: done

Started: 2026-05-09 16:38:42
Chain sequence(s) A: AAAEKAELVALLQDVFDLDAALATAIADQIPADKYAFLIAQLKAAKERIPAPGQPGTVTAEGLEAVGIIDDAYQAVLAAA
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]                                                (00:00:11)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:11)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/295e1972ccaea7e/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:35)
Show buried residues
Minimal score value
-2.7289
Maximal score value
1.5358
Average score
-0.795
Total score value
-63.5963
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 -0.7739
2 A A -0.6249
3 A A -0.9131
4 E A -1.6814
5 K A -1.6646
6 A A -1.0550
7 E A -1.5951
8 L A 0.0000
9 V A -1.0891
10 A A -1.2607
11 L A 0.0000
12 L A 0.0000
13 Q A -2.0225
14 D A -2.5643
15 V A -0.8903
16 F A -0.8317
17 D A -2.3655
18 L A -1.5927
19 D A -2.1394
20 A A -0.8808
21 A A -0.2756
22 L A -0.1905
23 A A 0.0000
24 T A -0.7482
25 A A -0.3264
26 I A 0.0000
27 A A 0.0000
28 D A -2.1114
29 Q A -1.8367
30 I A 0.0000
31 P A -1.3765
32 A A -1.6431
33 D A -2.0558
34 K A -1.3539
35 Y A 0.0000
36 A A -0.6314
37 F A -0.3553
38 L A 0.0000
39 I A -0.5067
40 A A -0.3377
41 Q A -0.8285
42 L A 0.0000
43 K A -2.0217
44 A A -1.6225
45 A A -1.1919
46 K A -2.0442
47 E A -2.3941
48 R A -1.1090
49 I A 0.4514
50 P A -0.4777
51 A A -0.3975
52 P A -0.6880
53 G A -1.2955
54 Q A -1.5250
55 P A -0.8750
56 G A -0.4819
57 T A 0.2518
58 V A 1.5358
59 T A 0.4001
60 A A -0.2699
61 E A -1.4686
62 G A -0.1700
63 L A 0.7308
64 E A -1.5909
65 A A 0.0000
66 V A -0.2449
67 G A -1.1697
68 I A -1.1390
69 I A 0.0000
70 D A -2.7289
71 D A -2.6989
72 A A 0.0000
73 Y A -1.1171
74 Q A -1.5521
75 A A -0.8561
76 V A -0.0474
77 L A 1.0381
78 A A 0.5817
79 A A 0.5041
80 A A 0.6101
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 0.5625 2.7232 View CSV PDB
4.5 0.4196 2.7232 View CSV PDB
5.0 0.2409 2.7232 View CSV PDB
5.5 0.0512 2.7232 View CSV PDB
6.0 -0.127 2.7232 View CSV PDB
6.5 -0.2776 2.7232 View CSV PDB
7.0 -0.3956 2.7232 View CSV PDB
7.5 -0.4882 2.7232 View CSV PDB
8.0 -0.564 2.7232 View CSV PDB
8.5 -0.6229 2.7232 View CSV PDB
9.0 -0.6589 2.7232 View CSV PDB