Project name: 541c620b92ff323

Status: done

Started: 2025-12-26 07:20:32
Chain sequence(s) A: HMDRHTAIQAIVASHRTERGALLSILEAVQRSSDHNYLSKEELVLVAKELEVPLSTVYSVATFYAFFN
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.         (00:00:02)
[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                                          (00:01:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/541c620b92ff323/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:42)
Show buried residues
Minimal score value
-2.909
Maximal score value
3.0916
Average score
-0.7152
Total score value
-48.6354
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 -0.8585
2 M A -0.2965
3 D A -1.5173
4 R A -1.5738
5 H A -1.8147
6 T A -1.0145
7 A A -0.8275
8 I A 0.0000
9 Q A -1.0583
10 A A -0.4597
11 I A -0.5192
12 V A 0.0000
13 A A -0.8052
14 S A -0.9527
15 H A -1.7010
16 R A -2.5967
17 T A -2.0704
18 E A -2.8759
19 R A -2.9090
20 G A -1.7812
21 A A -1.7891
22 L A -0.4717
23 L A 0.1237
24 S A -0.7875
25 I A 0.0000
26 L A 0.0000
27 E A -0.9308
28 A A -1.0403
29 V A 0.0000
30 Q A -1.8184
31 R A -2.8363
32 S A -1.8791
33 S A -2.1127
34 D A -2.8254
35 H A -2.3570
36 N A -2.4244
37 Y A -0.5525
38 L A -0.7542
39 S A -1.1732
40 K A -2.1812
41 E A -2.5606
42 E A -1.6101
43 L A 0.0000
44 V A -0.7951
45 L A -1.4342
46 V A 0.0000
47 A A 0.0000
48 K A -2.1412
49 E A -1.8852
50 L A -1.6176
51 E A -2.2009
52 V A -0.7175
53 P A -0.3439
54 L A 0.0096
55 S A 0.2447
56 T A 0.2655
57 V A 0.0000
58 Y A 0.6153
59 S A 0.5918
60 V A 1.1895
61 A A 1.0978
62 T A 1.6451
63 F A 2.5847
64 Y A 1.9388
65 A A 1.7328
66 F A 3.0916
67 F A 2.6577
68 N A 0.4482
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 -0.7816 7.4209 View CSV PDB
4.5 -0.8472 7.4209 View CSV PDB
5.0 -0.9252 7.4209 View CSV PDB
5.5 -0.9993 7.4209 View CSV PDB
6.0 -1.0539 7.4209 View CSV PDB
6.5 -1.0815 7.4209 View CSV PDB
7.0 -1.0858 7.4209 View CSV PDB
7.5 -1.076 7.4209 View CSV PDB
8.0 -1.0574 7.4208 View CSV PDB
8.5 -1.0311 7.4207 View CSV PDB
9.0 -0.9966 7.4203 View CSV PDB