Project name: d8070eef9026085

Status: done

Started: 2025-12-26 13:57:43
Chain sequence(s) A: HMNLDEARAMYAGMDFQWIKGDDALSIETFKSMSLNGETAFIEFTSGKRINLDLLEEFMTYFP
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d8070eef9026085/tmp/folded.pdb                (00:01:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:10)
Show buried residues
Minimal score value
-2.8746
Maximal score value
1.6917
Average score
-0.7376
Total score value
-46.4712
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 -1.2550
2 M A -1.3503
3 N A -2.3102
4 L A -1.5702
5 D A -2.8746
6 E A -2.7858
7 A A 0.0000
8 R A -1.9991
9 A A -1.0868
10 M A -0.3517
11 Y A 0.0000
12 A A -0.5735
13 G A -0.4970
14 M A 0.0359
15 D A 0.0077
16 F A 0.0000
17 Q A 1.1446
18 W A 0.0000
19 I A 0.8679
20 K A -0.7427
21 G A -1.3148
22 D A -2.1019
23 D A -0.8712
24 A A 0.2466
25 L A 1.6725
26 S A 1.0671
27 I A 1.6917
28 E A 0.0000
29 T A -0.3572
30 F A -1.1973
31 K A -2.2313
32 S A -1.2557
33 M A 0.0000
34 S A 0.1009
35 L A 0.4116
36 N A -1.2485
37 G A -1.5390
38 E A -2.0341
39 T A -1.2488
40 A A -0.4051
41 F A -0.4251
42 I A 0.0000
43 E A -1.8336
44 F A 0.0000
45 T A -1.2956
46 S A -1.0487
47 G A -1.6711
48 K A -2.1554
49 R A -2.4024
50 I A 0.0000
51 N A -0.8411
52 L A -1.0574
53 D A -1.9112
54 L A -1.1302
55 L A 0.0000
56 E A -2.4341
57 E A -2.3596
58 F A -0.8873
59 M A 0.0000
60 T A 0.0808
61 Y A 0.2684
62 F A 0.5591
63 P A 0.0286
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 -0.1045 2.9314 View CSV PDB
4.5 -0.2206 2.9227 View CSV PDB
5.0 -0.3622 2.9046 View CSV PDB
5.5 -0.508 2.8766 View CSV PDB
6.0 -0.6364 2.8426 View CSV PDB
6.5 -0.7309 2.806 View CSV PDB
7.0 -0.7901 2.7685 View CSV PDB
7.5 -0.8264 2.7308 View CSV PDB
8.0 -0.85 2.693 View CSV PDB
8.5 -0.8618 2.6556 View CSV PDB
9.0 -0.8571 2.6191 View CSV PDB