Project name: 80d1df88fb4c164

Status: done

Started: 2025-12-26 04:57:31
Chain sequence(s) A: HMENIDEMSASIVKDEIETTIQNYEPRVDLIDVIVVPNYDNNEFNVTVNYKIIGINVLPQQLSFAL
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/80d1df88fb4c164/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)
Show buried residues
Minimal score value
-2.7429
Maximal score value
1.9882
Average score
-0.4935
Total score value
-32.5714
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 H A -1.1370
2 M A -0.6380
3 E A -2.3659
4 N A -2.2600
5 I A 0.0000
6 D A -1.4184
7 E A -1.4216
8 M A 0.0313
9 S A -0.2993
10 A A 0.0000
11 S A -0.2308
12 I A -0.0590
13 V A -0.3055
14 K A -1.2544
15 D A -2.7276
16 E A -2.7429
17 I A -1.6492
18 E A -2.1482
19 T A -2.1169
20 T A -1.4341
21 I A -1.2747
22 Q A -2.2469
23 N A -1.4002
24 Y A -0.0274
25 E A -1.1163
26 P A -1.2522
27 R A -1.4478
28 V A -0.9423
29 D A -1.5892
30 L A -0.6183
31 I A 0.2826
32 D A -0.2207
33 V A 0.0000
34 I A 1.0593
35 V A 0.9143
36 V A 0.9382
37 P A -0.4328
38 N A -0.7397
39 Y A -0.8505
40 D A -2.2754
41 N A -2.5780
42 N A -2.4610
43 E A -1.0182
44 F A 0.0000
45 N A 0.1246
46 V A 0.0000
47 T A 0.4224
48 V A 0.0000
49 N A -0.4651
50 Y A -0.1497
51 K A -0.3912
52 I A 0.5474
53 I A 1.1784
54 G A 0.8841
55 I A 1.8034
56 N A 0.6846
57 V A 1.9882
58 L A 1.7083
59 P A -0.0098
60 Q A -0.3537
61 Q A -0.9287
62 L A 0.4918
63 S A 0.4059
64 F A 1.0317
65 A A 0.6006
66 L A 1.3301
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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.4436 2.8439 View CSV PDB
4.5 0.3154 2.8442 View CSV PDB
5.0 0.1513 2.8454 View CSV PDB
5.5 -0.0262 2.8487 View CSV PDB
6.0 -0.1937 2.8576 View CSV PDB
6.5 -0.3315 2.8762 View CSV PDB
7.0 -0.4327 2.9051 View CSV PDB
7.5 -0.5061 2.9404 View CSV PDB
8.0 -0.5627 2.9784 View CSV PDB
8.5 -0.6052 3.0172 View CSV PDB
9.0 -0.629 3.0562 View CSV PDB