Project name: 45r

Status: done

Started: 2026-05-10 14:49:38
Chain sequence(s) A: GANATKTDLLNILQAHAKKLKAVAQDLNNSALADEAQAIITQIDALKAKLANNEAVSDAEILALSSQINALQDKIAQAKS
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                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c242a9a6d6dccbc/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)
Show buried residues
Minimal score value
-3.1789
Maximal score value
1.1721
Average score
-1.2984
Total score value
-103.871
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 -0.6731
2 A A -0.7391
3 N A -1.5923
4 A A -0.9387
5 T A -0.9917
6 K A -1.5528
7 T A -1.1416
8 D A -1.5495
9 L A 0.0971
10 L A 0.0000
11 N A -0.6448
12 I A 1.1721
13 L A 0.0000
14 Q A -0.8312
15 A A -0.7974
16 H A -1.3473
17 A A 0.0000
18 K A -2.8155
19 K A -2.8264
20 L A 0.0000
21 K A -2.8911
22 A A -2.0531
23 V A -1.4552
24 A A 0.0000
25 Q A -2.9221
26 D A -2.6314
27 L A -2.1069
28 N A -2.5553
29 N A -2.0949
30 S A -1.8120
31 A A -1.3781
32 L A -1.6334
33 A A -2.4144
34 D A -2.7372
35 E A -2.3072
36 A A 0.0000
37 Q A -2.0194
38 A A -1.4022
39 I A 0.0000
40 I A 0.0000
41 T A -1.0666
42 Q A -1.2879
43 I A 0.0000
44 D A -1.5947
45 A A -0.9855
46 L A 0.0000
47 K A -1.7442
48 A A -1.4853
49 K A -2.2074
50 L A 0.0000
51 A A -1.6470
52 N A -2.6602
53 N A -3.0096
54 E A -3.1054
55 A A -1.6878
56 V A 0.0000
57 S A -1.2696
58 D A -1.6722
59 A A -0.6401
60 E A -0.8720
61 I A 0.0000
62 L A 0.7416
63 A A -0.1600
64 L A 0.0000
65 S A -0.0773
66 S A -0.7858
67 Q A -1.5008
68 I A 0.0000
69 N A -2.4615
70 A A -2.0613
71 L A 0.0000
72 Q A -2.6518
73 D A -3.1789
74 K A -2.6463
75 I A 0.0000
76 A A -1.8155
77 Q A -2.4629
78 A A -2.1154
79 K A -2.2362
80 S A -1.9373
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 -0.7581 2.6077 View CSV PDB
4.5 -0.8651 2.5309 View CSV PDB
5.0 -0.9873 2.4557 View CSV PDB
5.5 -1.1039 2.387 View CSV PDB
6.0 -1.1975 2.3139 View CSV PDB
6.5 -1.258 2.227 View CSV PDB
7.0 -1.2892 2.1293 View CSV PDB
7.5 -1.3025 2.0278 View CSV PDB
8.0 -1.305 1.9291 View CSV PDB
8.5 -1.2944 1.8423 View CSV PDB
9.0 -1.263 1.7795 View CSV PDB