Project name: 23o

Status: done

Started: 2026-05-10 10:56:33
Chain sequence(s) A: GPVGVVTPEGAALAKIAIENSIEGDKLFAEEKYAEAVSCYQTALAATKKLKALHPNEAAFDDIISTLENKIADCEAKLAA
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 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                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/89d4b51bb82a918/tmp/folded.pdb                (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:16)
Show buried residues
Minimal score value
-3.5616
Maximal score value
2.7827
Average score
-1.1098
Total score value
-88.7859
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 -0.2017
2 P A 0.2773
3 V A 1.8944
4 G A 1.5801
5 V A 2.7827
6 V A 2.3433
7 T A 0.6147
8 P A -0.5344
9 E A -1.8436
10 G A 0.0000
11 A A -0.2302
12 A A -0.7405
13 L A 0.0000
14 A A -0.5415
15 K A -1.2873
16 I A -0.0321
17 A A 0.0103
18 I A 0.5033
19 E A -1.1760
20 N A -1.1292
21 S A -0.5083
22 I A -0.0261
23 E A -1.9404
24 G A 0.0000
25 D A -2.0434
26 K A -2.8234
27 L A -2.6137
28 F A -2.3944
29 A A -2.2343
30 E A -3.3206
31 E A -3.5616
32 K A -3.2053
33 Y A -2.2807
34 A A -1.4537
35 E A -2.3308
36 A A 0.0000
37 V A -1.5117
38 S A -1.1195
39 C A 0.0000
40 Y A 0.0000
41 Q A -1.2131
42 T A -0.5810
43 A A 0.0000
44 L A 0.0000
45 A A -0.9162
46 A A 0.0000
47 T A 0.0000
48 K A -2.1098
49 K A -2.1791
50 L A 0.0000
51 K A -1.9447
52 A A -1.0838
53 L A -0.5683
54 H A -1.2423
55 P A -1.7884
56 N A -2.1903
57 E A -2.3828
58 A A -1.8102
59 A A -1.4769
60 F A -1.9542
61 D A -2.8516
62 D A -2.4030
63 I A -0.9841
64 I A -1.5840
65 S A -1.7903
66 T A -1.4790
67 L A 0.0000
68 E A -2.7731
69 N A -2.8228
70 K A -2.5121
71 I A -2.1243
72 A A -2.4126
73 D A -3.0223
74 C A 0.0000
75 E A -2.3948
76 A A -1.6592
77 K A -1.9616
78 L A -0.7545
79 A A -0.4714
80 A A -0.2658
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 -0.2425 2.9008 View CSV PDB
4.5 -0.4121 2.9008 View CSV PDB
5.0 -0.6312 2.9008 View CSV PDB
5.5 -0.8598 2.9008 View CSV PDB
6.0 -1.053 2.9008 View CSV PDB
6.5 -1.1756 2.9008 View CSV PDB
7.0 -1.2198 2.9008 View CSV PDB
7.5 -1.2068 2.9008 View CSV PDB
8.0 -1.1625 2.9008 View CSV PDB
8.5 -1.0987 2.9008 View CSV PDB
9.0 -1.0156 2.9008 View CSV PDB