Project name: 345c623e9b1db10

Status: done

Started: 2026-07-27 04:08:33
Chain sequence(s) B: TPELRALVAEAIALVGDFLAENPDIPLEARQALSDAVAELHRLMVADAPAEEIAAVLGRIIELLREVGAPEEVVERLEALREAVA
input PDB
Selected Chain(s) B
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with B chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/345c623e9b1db10/tmp/folded.pdb                (00:04:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:05)
Show buried residues
Minimal score value
-4.3677
Maximal score value
0.106
Average score
-1.5584
Total score value
-132.4663
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 T B -1.4461
2 P B -1.6963
3 E B -2.3508
4 L B -1.7313
5 R B -2.5091
6 A B -1.6512
7 L B -1.2319
8 V B 0.0000
9 A B -1.0548
10 E B -1.5628
11 A B 0.0000
12 I B -0.2513
13 A B -0.6598
14 L B -0.8857
15 V B 0.0000
16 G B -1.3857
17 D B -2.2828
18 F B 0.0000
19 L B -1.5759
20 A B -1.8851
21 E B -2.8031
22 N B -2.3407
23 P B -1.6544
24 D B -2.1255
25 I B 0.0000
26 P B -0.8077
27 L B -0.1916
28 E B -1.6738
29 A B -1.3579
30 R B -1.5264
31 Q B -2.1231
32 A B -1.6924
33 L B 0.0000
34 S B -1.8246
35 D B -2.6523
36 A B 0.0000
37 V B -1.4776
38 A B -1.9294
39 E B -2.6186
40 L B 0.0000
41 H B -1.8983
42 R B -2.1651
43 L B -1.3861
44 M B -1.1930
45 V B 0.1060
46 A B -0.4350
47 D B -1.6595
48 A B -1.4084
49 P B -1.6631
50 A B -1.7200
51 E B -2.6687
52 E B -2.3168
53 I B 0.0000
54 A B 0.0000
55 A B -1.3594
56 V B -1.5253
57 L B 0.0000
58 G B -1.8729
59 R B -2.1557
60 I B 0.0000
61 I B 0.0000
62 E B -3.3289
63 L B -2.3216
64 L B 0.0000
65 R B -3.7672
66 E B -3.0868
67 V B -1.8099
68 G B -1.9998
69 A B -1.9651
70 P B -2.1562
71 E B -3.8377
72 E B -3.9135
73 V B -2.8768
74 V B 0.0000
75 E B -4.3677
76 R B -4.2745
77 L B 0.0000
78 E B -3.5065
79 A B -2.5558
80 L B 0.0000
81 R B -2.8104
82 E B -2.7491
83 A B -1.4169
84 V B 0.0000
85 A B -1.4409
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 -0.6612 2.2634 View CSV PDB
4.5 -0.834 2.0506 View CSV PDB
5.0 -1.0714 1.8054 View CSV PDB
5.5 -1.3423 1.5573 View CSV PDB
6.0 -1.6122 1.3319 View CSV PDB
6.5 -1.8495 1.1485 View CSV PDB
7.0 -2.0308 1.0048 View CSV PDB
7.5 -2.1559 0.8845 View CSV PDB
8.0 -2.2437 0.7781 View CSV PDB
8.5 -2.3093 0.688 View CSV PDB
9.0 -2.3559 0.6242 View CSV PDB