Project name: 1EE

Status: done

Started: 2026-05-10 10:47:48
Chain sequence(s) A: AAGVAALIAQINACKTIIDACTLIENALLSGAISTADLHSLCDVVVKKFPIQRSDLPTPLTLEQRVDALCAAILESIDAS
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 partially or entirely disordered. Average 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                                          (00:00:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c8875a1589e79f1/tmp/folded.pdb                (00:00:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:11)
Show buried residues
Minimal score value
-2.5546
Maximal score value
1.2285
Average score
-0.6652
Total score value
-53.2143
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 0.0506
2 A A 0.1035
3 G A -0.0230
4 V A 0.1700
5 A A 0.2583
6 A A -0.0381
7 L A 0.0975
8 I A 0.2246
9 A A -0.4415
10 Q A -1.1194
11 I A 0.0000
12 N A -1.6985
13 A A -1.3655
14 C A -1.3909
15 K A -1.8508
16 T A -0.6361
17 I A 0.6476
18 I A 1.2285
19 D A -0.9247
20 A A 0.0000
21 C A 0.3110
22 T A -0.1325
23 L A 0.0419
24 I A 0.0000
25 E A -0.3714
26 N A -0.7027
27 A A -0.2456
28 L A 0.1557
29 L A 0.4270
30 S A -0.1688
31 G A -0.3652
32 A A -0.2186
33 I A 0.0000
34 S A -0.2645
35 T A -0.2250
36 A A -0.4780
37 D A -0.7509
38 L A 0.0000
39 H A -1.6251
40 S A -0.7070
41 L A 0.0000
42 C A 0.0000
43 D A -1.4588
44 V A -0.8274
45 V A 0.0000
46 V A 0.0000
47 K A -1.8482
48 K A -1.5283
49 F A -0.5784
50 P A -0.2135
51 I A 0.2836
52 Q A -1.0964
53 R A -2.4292
54 S A -1.9717
55 D A -2.4566
56 L A -1.2600
57 P A -0.7636
58 T A -0.5605
59 P A -0.8717
60 L A -0.5181
61 T A -0.7647
62 L A -1.1406
63 E A -2.5542
64 Q A -2.2881
65 R A -1.7297
66 V A 0.0000
67 D A -2.5546
68 A A -1.1370
69 L A -0.9703
70 C A 0.0000
71 A A -0.6398
72 A A -0.6393
73 I A 0.0000
74 L A -0.5656
75 E A -2.0164
76 S A -1.2306
77 I A -0.9127
78 D A -2.0149
79 A A -1.2287
80 S A -0.7007
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 0.0287 2.781 View CSV PDB
4.5 -0.0632 2.5963 View CSV PDB
5.0 -0.1703 2.4011 View CSV PDB
5.5 -0.2793 2.207 View CSV PDB
6.0 -0.3795 2.0237 View CSV PDB
6.5 -0.461 1.8833 View CSV PDB
7.0 -0.5204 1.8833 View CSV PDB
7.5 -0.5627 2.0648 View CSV PDB
8.0 -0.5927 2.2654 View CSV PDB
8.5 -0.6093 2.4696 View CSV PDB
9.0 -0.6074 2.6737 View CSV PDB