Project name: 610

Status: done

Started: 2026-05-09 19:25:04
Chain sequence(s) A: AATVDALAAQLQAGLAAKGIAISAAQAVVLATAITKLRTVIDDEVIPLDQQVAMLVDTIADDQINIDEFVAFLAEKFAIP
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]                                                (00:00:06)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:06)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:06)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:06)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a5a29e541a0fa65/tmp/folded.pdb                (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:00)
Show buried residues
Minimal score value
-3.4924
Maximal score value
1.2507
Average score
-0.755
Total score value
-60.4003
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 -0.2350
2 A A -0.4707
3 T A -0.3941
4 V A -0.4874
5 D A -1.5436
6 A A -1.0545
7 L A 0.0000
8 A A 0.0000
9 A A -0.7996
10 Q A -1.4771
11 L A 0.0000
12 Q A -0.4824
13 A A -0.6319
14 G A -0.9422
15 L A 0.0000
16 A A -0.6814
17 A A -0.8711
18 K A -2.1277
19 G A -1.0159
20 I A -0.4067
21 A A -0.0279
22 I A -0.0910
23 S A 0.0079
24 A A -0.0580
25 A A 0.2326
26 Q A -0.1410
27 A A 0.0000
28 V A 0.4039
29 V A 0.0000
30 L A 0.0000
31 A A 0.0000
32 T A -0.0982
33 A A 0.0000
34 I A 0.0000
35 T A -0.5031
36 K A -1.1086
37 L A 0.4589
38 R A 0.2012
39 T A 0.8567
40 V A 1.2507
41 I A 0.1679
42 D A -2.0813
43 D A -2.3803
44 E A -1.6824
45 V A 0.5050
46 I A -0.0320
47 P A -0.6533
48 L A -0.8563
49 D A -2.1602
50 Q A -1.4877
51 Q A 0.0000
52 V A 0.0000
53 A A -0.9722
54 M A -0.5005
55 L A -0.4122
56 V A 0.0000
57 D A -2.3878
58 T A -1.7989
59 I A 0.0000
60 A A -2.6318
61 D A -3.4924
62 D A -3.4427
63 Q A -2.7298
64 I A -1.9126
65 N A -2.4270
66 I A -1.4577
67 D A -2.4640
68 E A -2.2274
69 F A -0.6191
70 V A -0.7457
71 A A -0.6949
72 F A 0.3140
73 L A 0.0000
74 A A -0.8029
75 E A -1.8835
76 K A -1.8729
77 F A -0.8962
78 A A -0.7230
79 I A -0.3774
80 P A -0.3439
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 0.4515 3.2997 View CSV PDB
4.5 0.3147 3.099 View CSV PDB
5.0 0.1415 2.8215 View CSV PDB
5.5 -0.0448 2.5157 View CSV PDB
6.0 -0.2224 2.2384 View CSV PDB
6.5 -0.3758 2.043 View CSV PDB
7.0 -0.4994 1.9569 View CSV PDB
7.5 -0.5989 1.9594 View CSV PDB
8.0 -0.6816 2.0101 View CSV PDB
8.5 -0.7465 2.0856 View CSV PDB
9.0 -0.7851 2.1805 View CSV PDB