Project name: 26t

Status: done

Started: 2026-05-10 10:59:29
Chain sequence(s) A: AAVISQVETLSMEAAVLASKGKYDEALAKIDEAIALLQPIADESPDQIIDSLLYSEPITVGEYLALLKAFRGEIVAAKAA
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)
[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                                          (00:00:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/482d62a5bf0b3d9/tmp/folded.pdb                (00:00:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)
Show buried residues
Minimal score value
-3.1368
Maximal score value
1.3757
Average score
-0.8327
Total score value
-66.6147
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 0.2279
2 A A 0.2225
3 V A 0.6469
4 I A 0.1991
5 S A 0.0030
6 Q A -0.5800
7 V A 0.0000
8 E A 0.0000
9 T A -0.2924
10 L A 0.0000
11 S A 0.0000
12 M A 0.2302
13 E A -0.9110
14 A A 0.0000
15 A A -0.0623
16 V A 0.3716
17 L A -1.1750
18 A A -1.5214
19 S A -0.9754
20 K A -1.9602
21 G A -2.2355
22 K A -2.6867
23 Y A -2.1588
24 D A -2.8354
25 E A -2.8570
26 A A 0.0000
27 L A -1.7488
28 A A -1.7665
29 K A -2.1268
30 I A 0.0000
31 D A -2.0221
32 E A -2.1867
33 A A 0.0000
34 I A -0.9430
35 A A -0.5840
36 L A 0.0644
37 L A 0.0000
38 Q A -0.8590
39 P A -1.1818
40 I A -1.0190
41 A A 0.0000
42 D A -3.0212
43 E A -3.1368
44 S A -2.2408
45 P A -2.4191
46 D A -2.6163
47 Q A -1.4870
48 I A 0.2807
49 I A 0.0000
50 D A -1.2571
51 S A 0.0000
52 L A 1.3757
53 L A 1.2624
54 Y A 0.5287
55 S A -0.5996
56 E A -1.9195
57 P A -1.1530
58 I A 0.0000
59 T A -1.0691
60 V A 0.0000
61 G A -1.7356
62 E A -1.7260
63 Y A 0.0000
64 L A 0.0000
65 A A -0.5838
66 L A -0.0140
67 L A 0.0000
68 K A -1.5504
69 A A -0.7353
70 F A -0.6631
71 R A -1.3980
72 G A -1.4365
73 E A -2.1001
74 I A 0.0000
75 V A -0.6053
76 A A -0.6818
77 A A -0.9084
78 K A -1.6434
79 A A -0.4558
80 A A -0.1820
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.0326 2.8977 View CSV PDB
4.5 -0.1611 2.6852 View CSV PDB
5.0 -0.3234 2.4423 View CSV PDB
5.5 -0.4945 2.1886 View CSV PDB
6.0 -0.6481 1.9362 View CSV PDB
6.5 -0.7627 1.694 View CSV PDB
7.0 -0.8298 1.4666 View CSV PDB
7.5 -0.859 1.3308 View CSV PDB
8.0 -0.8649 1.2421 View CSV PDB
8.5 -0.8533 1.1939 View CSV PDB
9.0 -0.8224 1.2702 View CSV PDB