Project name: 2ee

Status: done

Started: 2026-05-10 14:22:38
Chain sequence(s) A: GAAALLAEANDANVEACQLYAAGKFAEAADKFHTAKGGYAKLGLDFKAKLCGLLEQQCELLVGTAIEPMALTPISAFPDD
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 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                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ab3ca5adaf2ddfb/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)
Show buried residues
Minimal score value
-3.5148
Maximal score value
1.3669
Average score
-0.6809
Total score value
-54.4699
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 -0.2530
2 A A -0.2110
3 A A 0.0103
4 A A -0.2603
5 L A -0.5698
6 L A -0.4793
7 A A -1.1125
8 E A -2.2263
9 A A 0.0000
10 N A -1.4847
11 D A -2.4265
12 A A 0.0000
13 N A 0.0000
14 V A -0.3141
15 E A -1.8159
16 A A 0.0000
17 C A 0.0000
18 Q A -1.2092
19 L A -1.4793
20 Y A 0.0000
21 A A -0.5428
22 A A -0.7268
23 G A -0.8247
24 K A -1.7657
25 F A 0.0000
26 A A -1.7426
27 E A -3.2536
28 A A 0.0000
29 A A 0.0000
30 D A -3.5148
31 K A -2.6986
32 F A 0.0000
33 H A -2.2206
34 T A -1.9148
35 A A 0.0000
36 K A -1.7032
37 G A -1.2253
38 G A 0.0000
39 Y A 0.0000
40 A A -1.6124
41 K A -1.8357
42 L A -0.9151
43 G A -1.5009
44 L A -1.7874
45 D A -2.4760
46 F A -1.0364
47 K A 0.0000
48 A A -1.4437
49 K A -1.4932
50 L A -0.1778
51 C A 0.0000
52 G A -0.5047
53 L A 0.5347
54 L A -0.1301
55 E A -1.7946
56 Q A -1.4399
57 Q A -0.5365
58 C A 0.0000
59 E A -1.7145
60 L A 0.5802
61 L A 0.0000
62 V A 1.0813
63 G A 0.6867
64 T A 0.7225
65 A A 0.6658
66 I A 1.3669
67 E A -0.6475
68 P A -0.1068
69 M A 0.7334
70 A A 0.4705
71 L A 0.5498
72 T A 0.2522
73 P A -0.0080
74 I A 0.0000
75 S A -0.0924
76 A A 0.2767
77 F A 0.1615
78 P A -0.8895
79 D A -2.0199
80 D A -2.4240
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 0.1782 3.2776 View CSV PDB
4.5 0.0701 3.1279 View CSV PDB
5.0 -0.0675 2.9302 View CSV PDB
5.5 -0.2119 2.8086 View CSV PDB
6.0 -0.3416 2.6798 View CSV PDB
6.5 -0.4384 2.5485 View CSV PDB
7.0 -0.4965 2.4166 View CSV PDB
7.5 -0.5261 2.2854 View CSV PDB
8.0 -0.54 2.2142 View CSV PDB
8.5 -0.543 2.2099 View CSV PDB
9.0 -0.5316 2.2085 View CSV PDB