Project name: 20o

Status: done

Started: 2026-05-10 14:40:57
Chain sequence(s) A: AYGKIAALVDALIAQLQAQGLNAEAAALEAKKAAFLALAAQLDALFAASQFADYLALLPQEQAALDALMDQYVESAALLA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:00:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c490ddc1ca37095/tmp/folded.pdb                (00:00:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:23)
Show buried residues
Minimal score value
-2.4027
Maximal score value
1.7594
Average score
-0.517
Total score value
-41.3632
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 -0.3515
2 Y A -0.0664
3 G A -0.7617
4 K A -1.5426
5 I A -0.3115
6 A A -0.7580
7 A A -0.6928
8 L A -0.0027
9 V A 0.0000
10 D A -2.0422
11 A A -0.7172
12 L A 0.0000
13 I A 0.0000
14 A A -1.5610
15 Q A -1.8605
16 L A 0.0000
17 Q A -2.3880
18 A A -1.6865
19 Q A -1.9227
20 G A -1.8668
21 L A -1.3233
22 N A -2.0463
23 A A -1.1157
24 E A -1.3745
25 A A 0.0000
26 A A -1.2879
27 A A -1.0611
28 L A 0.0000
29 E A -2.4027
30 A A -1.2573
31 K A -1.5541
32 K A -1.1061
33 A A -0.5413
34 A A -0.3596
35 F A 0.0000
36 L A 0.3537
37 A A 0.0008
38 L A -0.2270
39 A A -0.3795
40 A A -0.4476
41 Q A -0.8767
42 L A 0.0000
43 D A -1.1784
44 A A -0.4351
45 L A 0.2831
46 F A 1.4191
47 A A 0.5134
48 A A 0.4011
49 S A 0.2674
50 Q A 0.0787
51 F A 1.5676
52 A A 0.5872
53 D A -0.5797
54 Y A 0.8185
55 L A 1.7594
56 A A 0.5454
57 L A 0.2526
58 L A 0.2532
59 P A -0.3900
60 Q A -1.1374
61 E A 0.0000
62 Q A -1.3963
63 A A -1.2292
64 A A -1.1331
65 L A -1.2134
66 D A -2.3362
67 A A -1.5223
68 L A 0.0000
69 M A -0.7770
70 D A -1.9357
71 Q A -1.4431
72 Y A -0.3211
73 V A 0.6487
74 E A -1.1101
75 S A 0.0000
76 A A 0.2847
77 A A 0.6027
78 L A 0.9053
79 L A 0.5139
80 A A 0.6112
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.9969 5.6583 View CSV PDB
4.5 0.883 5.4935 View CSV PDB
5.0 0.745 5.3011 View CSV PDB
5.5 0.6011 5.0976 View CSV PDB
6.0 0.4655 4.8903 View CSV PDB
6.5 0.3463 4.6821 View CSV PDB
7.0 0.2468 4.4743 View CSV PDB
7.5 0.1637 4.269 View CSV PDB
8.0 0.0928 4.0712 View CSV PDB
8.5 0.0362 3.8937 View CSV PDB
9.0 0.0028 3.7585 View CSV PDB