Project name: 36868f3b211cc90

Status: done

Started: 2025-12-26 14:15:32
Chain sequence(s) A: HMLSSGLTNRQRDIIRLLVLNNSSKDIAEKLFISSNTVDTHRRNILKKLNISSTGELKGLIKS
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                                          (00:02:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/36868f3b211cc90/tmp/folded.pdb                (00:02:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:10)
Show buried residues
Minimal score value
-3.499
Maximal score value
1.006
Average score
-1.2062
Total score value
-75.9916
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 -0.6681
2 M A 0.3505
3 L A -0.0272
4 S A -0.5242
5 S A -0.3514
6 G A -0.7023
7 L A 0.0000
8 T A -1.2614
9 N A -2.0707
10 R A -1.9297
11 Q A 0.0000
12 R A -2.2860
13 D A -2.5090
14 I A 0.0000
15 I A 0.0000
16 R A -2.1521
17 L A 0.0000
18 L A 0.0000
19 V A -0.4512
20 L A 0.4693
21 N A -1.0588
22 N A -1.4215
23 S A -1.3518
24 S A -2.0902
25 K A -3.2186
26 D A -3.0690
27 I A 0.0000
28 A A 0.0000
29 E A -2.6590
30 K A -2.3978
31 L A -0.7330
32 F A 1.0060
33 I A 0.3267
34 S A -0.6293
35 S A -1.5523
36 N A -1.7274
37 T A -1.0216
38 V A 0.0000
39 D A -1.8734
40 T A -1.5990
41 H A -1.8087
42 R A -2.2828
43 R A -3.1003
44 N A -2.7494
45 I A 0.0000
46 L A -2.4439
47 K A -3.4990
48 K A -3.1130
49 L A -1.8512
50 N A -2.2886
51 I A -1.4452
52 S A -1.1508
53 S A -1.2528
54 T A -1.0878
55 G A -1.3196
56 E A -1.6538
57 L A 0.0000
58 K A -1.3830
59 G A -1.2381
60 L A -0.2276
61 I A -0.4345
62 K A -1.6588
63 S A -0.8192
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 -1.8338 3.1427 View CSV PDB
4.5 -1.8781 3.0431 View CSV PDB
5.0 -1.9265 2.9003 View CSV PDB
5.5 -1.9654 2.7409 View CSV PDB
6.0 -1.9777 2.6036 View CSV PDB
6.5 -1.9489 2.5261 View CSV PDB
7.0 -1.8804 2.5264 View CSV PDB
7.5 -1.7867 2.5913 View CSV PDB
8.0 -1.6798 2.6929 View CSV PDB
8.5 -1.5643 2.8134 View CSV PDB
9.0 -1.441 2.9453 View CSV PDB