Project name: 189

Status: done

Started: 2026-05-09 17:06:07
Chain sequence(s) A: ASVADLLTQAEAALAAGQTEQAAQLLAQAVKALAAQAPVMDGSEQIVTPEGMALVKRLNDLYDKLVAAGQGELLSALLAA
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                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/df7aab954132e1a/tmp/folded.pdb                (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:01)
Show buried residues
Minimal score value
-3.5822
Maximal score value
1.8921
Average score
-0.7822
Total score value
-62.5726
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 -0.5709
2 S A -0.7629
3 V A 0.0000
4 A A -1.2010
5 D A -2.1815
6 L A 0.0000
7 L A 0.0000
8 T A -1.4663
9 Q A -1.7990
10 A A 0.0000
11 E A -1.6814
12 A A -0.8763
13 A A -1.3181
14 L A -1.2639
15 A A -0.4554
16 A A -0.5233
17 G A -1.3379
18 Q A -2.1964
19 T A -2.0207
20 E A -2.8072
21 Q A -2.5270
22 A A 0.0000
23 A A 0.0000
24 Q A -1.4268
25 L A -1.4132
26 L A 0.0000
27 A A 0.0000
28 Q A -0.7889
29 A A 0.0000
30 V A 0.2624
31 K A -0.6642
32 A A -0.4706
33 L A 0.0041
34 A A -0.2968
35 A A -0.5066
36 Q A -0.9161
37 A A -0.0472
38 P A 0.3466
39 V A 1.4321
40 M A -0.0091
41 D A -2.0017
42 G A -1.6775
43 S A -1.7418
44 E A -2.1989
45 Q A -0.7029
46 I A 1.0556
47 V A 1.8921
48 T A 0.5347
49 P A -0.4113
50 E A -1.5795
51 G A -0.2111
52 M A 0.0389
53 A A -0.7798
54 L A -0.7455
55 V A -0.5181
56 K A -2.3592
57 R A -2.0301
58 L A -1.6190
59 N A -3.0010
60 D A -3.5822
61 L A 0.0000
62 Y A -1.6017
63 D A -2.5907
64 K A -2.1955
65 L A 0.0000
66 V A 0.0387
67 A A -0.2752
68 A A -0.5213
69 G A -0.6995
70 Q A -1.1009
71 G A -0.7674
72 E A -1.5089
73 L A -0.7729
74 L A 0.0000
75 S A -0.2604
76 A A -0.1218
77 L A 0.0292
78 L A 0.1746
79 A A 0.4125
80 A A 0.3104
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 0.1125 3.3135 View CSV PDB
4.5 0.0047 3.2566 View CSV PDB
5.0 -0.1295 3.1742 View CSV PDB
5.5 -0.269 3.0784 View CSV PDB
6.0 -0.3934 2.9806 View CSV PDB
6.5 -0.4859 2.8902 View CSV PDB
7.0 -0.5432 2.8146 View CSV PDB
7.5 -0.5758 2.7538 View CSV PDB
8.0 -0.5947 2.7022 View CSV PDB
8.5 -0.6027 2.656 View CSV PDB
9.0 -0.596 2.6166 View CSV PDB