Project name: 17t

Status: done

Started: 2026-05-10 14:38:41
Chain sequence(s) A: AASALLTLLDQKIAAEEAKAAPNADLLANLKALKANQTEINALYAKATGAAAVTAADIAKLKALQAKHLALLDKYAALTA
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 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                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/50d3592e2d051be/tmp/folded.pdb                (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:56)
Show buried residues
Minimal score value
-2.4629
Maximal score value
1.2258
Average score
-0.6164
Total score value
-49.3117
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 0.0754
2 A A -0.0837
3 S A 0.0813
4 A A 0.3555
5 L A 0.3807
6 L A -0.3488
7 T A -0.4063
8 L A -0.0218
9 L A 0.0000
10 D A -2.3242
11 Q A -2.0257
12 K A -1.6418
13 I A -1.6363
14 A A -1.5889
15 A A -1.5341
16 E A 0.0000
17 E A -2.4629
18 A A -1.5767
19 K A -2.1724
20 A A -1.0590
21 A A -0.9201
22 P A -1.6120
23 N A -1.6440
24 A A -1.2894
25 D A -1.9965
26 L A -1.0411
27 L A -1.0880
28 A A -0.9668
29 N A 0.0000
30 L A 0.0000
31 K A -1.8265
32 A A -0.8651
33 L A 0.0000
34 K A -1.2755
35 A A -0.9821
36 N A 0.0000
37 Q A -1.2526
38 T A -1.0902
39 E A -1.3785
40 I A 0.0000
41 N A -1.3427
42 A A -0.7743
43 L A 0.0000
44 Y A 0.3290
45 A A -0.3542
46 K A -0.4036
47 A A 0.3040
48 T A -0.0370
49 G A -0.3826
50 A A -0.1564
51 A A 0.0109
52 A A 0.3737
53 V A 1.2258
54 T A 0.7594
55 A A 0.6741
56 A A 0.3095
57 D A 0.0000
58 I A 1.0082
59 A A -0.2177
60 K A -0.9752
61 L A -0.6911
62 K A -1.8032
63 A A -1.2787
64 L A -1.1201
65 Q A -1.2281
66 A A -0.7828
67 K A -1.3116
68 H A 0.0000
69 L A 0.5888
70 A A -0.3707
71 L A -0.3491
72 L A 0.0492
73 D A -1.5003
74 K A -1.3557
75 Y A -0.3465
76 A A -0.4097
77 A A -0.3597
78 L A -0.3425
79 T A 0.0614
80 A A 0.1059
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 0.0813 2.0574 View CSV PDB
4.5 0.0167 2.0583 View CSV PDB
5.0 -0.0565 2.061 View CSV PDB
5.5 -0.1204 2.0684 View CSV PDB
6.0 -0.1551 2.0854 View CSV PDB
6.5 -0.1498 2.1148 View CSV PDB
7.0 -0.11 2.1709 View CSV PDB
7.5 -0.0474 2.3825 View CSV PDB
8.0 0.0287 2.6005 View CSV PDB
8.5 0.1159 2.8199 View CSV PDB
9.0 0.2166 3.0368 View CSV PDB