Project name: 21o

Status: done

Started: 2026-05-10 14:44:28
Chain sequence(s) A: GAVVAELEAQLAALKQEIADLKAEKPDLPQHYLDMFELETAHLQNILDLIKTEANPPQTNIDSFNETAAFLNELIEKAKE
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                                          (00:01:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8dbd16d1d5c69e8/tmp/folded.pdb                (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:00)
Show buried residues
Minimal score value
-4.0875
Maximal score value
0.073
Average score
-1.4495
Total score value
-115.9585
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 -0.8801
2 A A -0.4117
3 V A -0.5680
4 V A -1.2341
5 A A -1.2432
6 E A -2.0262
7 L A 0.0000
8 E A -1.9170
9 A A -1.3608
10 Q A -1.7617
11 L A 0.0000
12 A A -1.5920
13 A A -1.5584
14 L A 0.0000
15 K A -3.1202
16 Q A -3.2677
17 E A -3.2950
18 I A 0.0000
19 A A -2.7589
20 D A -3.7014
21 L A 0.0000
22 K A -3.0314
23 A A -2.5701
24 E A -3.3618
25 K A -2.9687
26 P A -2.1667
27 D A -2.6938
28 L A 0.0000
29 P A -1.7555
30 Q A -2.1252
31 H A -1.9728
32 Y A -1.2500
33 L A -1.3175
34 D A -1.8145
35 M A -0.6935
36 F A 0.0000
37 E A -1.7713
38 L A 0.0730
39 E A -0.5060
40 T A 0.0000
41 A A -0.9803
42 H A -1.6497
43 L A 0.0000
44 Q A -1.7138
45 N A -2.1716
46 I A -1.0432
47 L A 0.0000
48 D A -2.1260
49 L A -0.4568
50 I A 0.0000
51 K A -2.0625
52 T A -1.0567
53 E A -1.2628
54 A A -1.1166
55 N A -1.7169
56 P A 0.0000
57 P A -1.3008
58 Q A -1.7944
59 T A -1.2649
60 N A -1.1162
61 I A -1.3361
62 D A -2.4808
63 S A -1.7534
64 F A 0.0000
65 N A -2.2597
66 E A -2.3833
67 T A -1.3337
68 A A 0.0000
69 A A -0.8462
70 F A -0.1702
71 L A 0.0000
72 N A -1.9883
73 E A -2.5169
74 L A 0.0000
75 I A 0.0000
76 E A -4.0558
77 K A -3.8000
78 A A 0.0000
79 K A -4.0875
80 E A -3.4912
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 -0.6656 2.6183 View CSV PDB
4.5 -0.7975 2.4426 View CSV PDB
5.0 -0.971 2.1826 View CSV PDB
5.5 -1.1542 1.8781 View CSV PDB
6.0 -1.3163 1.5775 View CSV PDB
6.5 -1.4361 1.3293 View CSV PDB
7.0 -1.5036 1.1686 View CSV PDB
7.5 -1.5265 1.0902 View CSV PDB
8.0 -1.5223 1.0598 View CSV PDB
8.5 -1.5009 1.0494 View CSV PDB
9.0 -1.4621 1.046 View CSV PDB