Project name: dbbc678b180f82

Status: done

Started: 2026-11-12 06:56:43
Settings
Chain sequence(s) SMTDEEREHLEHFIASNDEASAIAKDFVSRYHKAESEAEQESLLVETARKLSDLYRELL input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (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                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dbbc678b180f82/tmp/folded.pdb                 (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:39)
Show buried residues
Minimal score value
-5.2434
Maximal score value
0.8927
Average score
-2.1543
Total score value
-127.1045
Download the table (csv)

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 S A -0.1904
2 M A -0.8729
3 T A -2.4462
4 D A -4.1254
5 E A -4.6783
6 E A -4.4658
7 R A -5.0864
8 E A -5.2434
9 H A -4.2499
10 L A -3.1621
11 E A -3.8178
12 H A -2.9237
13 F A 0.0000
14 I A -1.6794
15 A A -1.4329
16 S A -1.3845
17 N A -1.7432
18 D A -2.7542
19 E A -2.9347
20 A A 0.0000
21 S A -2.0971
22 A A -1.7692
23 I A -1.4886
24 A A -1.6486
25 K A -2.3074
26 D A -2.2939
27 F A -1.3208
28 V A -0.7058
29 S A -2.0688
30 R A -3.3305
31 Y A -2.5518
32 H A -2.2948
33 K A -3.2898
34 A A -3.4063
35 E A -3.4024
36 S A -2.9345
37 E A -3.3372
38 A A -2.6277
39 E A -3.4888
40 Q A -3.1179
41 E A -2.4931
42 S A -1.4067
43 L A -1.2129
44 L A -0.0117
45 V A 0.0484
46 E A -1.3403
47 T A 0.0000
48 A A -1.0463
49 R A -2.6956
50 K A -2.9310
51 L A 0.0000
52 S A -2.5108
53 D A -3.2560
54 L A -2.0148
55 Y A -0.8727
56 R A -2.1741
57 E A -1.8687
58 L A 0.4622
59 L A 0.8927
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.

pH
Average A3D Score
Max A3D Score
4.0 -2.3353 1.0585 View CSV PDB
4.5 -2.5847 0.9464 View CSV PDB
5.0 -2.907 0.7875 View CSV PDB
5.5 -3.2454 0.6034 View CSV PDB
6.0 -3.5562 0.418 View CSV PDB
6.5 -3.8028 0.2543 View CSV PDB
7.0 -3.9593 0.1319 View CSV PDB
7.5 -4.0378 0.0507 View CSV PDB
8.0 -4.071 0.0 View CSV PDB
8.5 -4.0768 0.0 View CSV PDB
9.0 -4.0558 0.0 View CSV PDB