Project name: 20o

Status: done

Started: 2026-05-10 10:55:28
Chain sequence(s) A: AALAAEIADAEKLVAAILGVDVSGATVAELNDGIAALEDLKASLNELLAKAQTAAEKDKINDLIAQVDARIAELQALIDA
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                                          (00:01:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e54355c5e23e19c/tmp/folded.pdb                (00:01:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)
Show buried residues
Minimal score value
-3.5926
Maximal score value
1.0201
Average score
-1.2016
Total score value
-96.1308
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 -0.0359
2 A A -0.1886
3 L A -0.8814
4 A A -0.5911
5 A A -1.1666
6 E A -2.4247
7 I A 0.0000
8 A A -2.0097
9 D A -2.9549
10 A A 0.0000
11 E A -2.5161
12 K A -2.4136
13 L A -0.5383
14 V A 0.0000
15 A A -0.3172
16 A A 0.4003
17 I A 0.7308
18 L A 0.7320
19 G A 0.3808
20 V A 1.0201
21 D A -0.8957
22 V A -0.4601
23 S A -0.4812
24 G A -0.7846
25 A A -0.5246
26 T A -0.0868
27 V A 0.4938
28 A A -0.7616
29 E A -2.1963
30 L A 0.0000
31 N A -2.0597
32 D A -2.8603
33 G A -1.8188
34 I A -2.0673
35 A A -2.0618
36 A A -1.7872
37 L A 0.0000
38 E A -3.0436
39 D A -2.8762
40 L A 0.0000
41 K A -2.3943
42 A A -2.0252
43 S A -1.7975
44 L A 0.0000
45 N A -2.3348
46 E A -2.5990
47 L A 0.0000
48 L A -2.1839
49 A A -1.7844
50 K A -2.5569
51 A A -2.2377
52 Q A -1.8094
53 T A -1.3548
54 A A -1.3000
55 A A -1.5595
56 E A -2.3901
57 K A -3.3048
58 D A -3.5926
59 K A -3.2136
60 I A 0.0000
61 N A -3.1854
62 D A -3.4565
63 L A 0.0000
64 I A -1.7739
65 A A -1.3261
66 Q A -1.0697
67 V A 0.0000
68 D A -1.4312
69 A A -0.7086
70 R A 0.0000
71 I A -0.9543
72 A A -0.8306
73 E A -1.3685
74 L A 0.0000
75 Q A -1.3246
76 A A -0.9399
77 L A 0.0872
78 I A -0.3712
79 D A -1.4490
80 A A -0.5439
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 -0.0957 1.7939 View CSV PDB
4.5 -0.2689 1.7059 View CSV PDB
5.0 -0.481 1.6148 View CSV PDB
5.5 -0.7036 1.5236 View CSV PDB
6.0 -0.9077 1.4379 View CSV PDB
6.5 -1.0703 1.3615 View CSV PDB
7.0 -1.1853 1.2947 View CSV PDB
7.5 -1.2635 1.2721 View CSV PDB
8.0 -1.3174 1.3996 View CSV PDB
8.5 -1.3484 1.5306 View CSV PDB
9.0 -1.3493 1.6617 View CSV PDB