Project name: 9ee6a6a596ae978

Status: done

Started: 2025-12-26 11:58:47
Chain sequence(s) A: HMNIHPAEAYLRNEQNPSFLYIRIYGERRKLFINRGGENAIGIIAKGKRKRGYIFTDWDNIEKIYAP
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                                          (00:02:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9ee6a6a596ae978/tmp/folded.pdb                (00:02:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:12)
Show buried residues
Minimal score value
-4.2282
Maximal score value
2.6303
Average score
-1.1445
Total score value
-76.6809
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 -0.7436
2 M A 0.1695
3 N A -0.7563
4 I A 0.2267
5 H A -0.3001
6 P A -0.2638
7 A A 0.0000
8 E A 0.0000
9 A A -0.7826
10 Y A -0.7002
11 L A 0.0000
12 R A -2.2904
13 N A -2.8390
14 E A -3.3589
15 Q A -2.6997
16 N A -1.7467
17 P A -0.6571
18 S A -0.4803
19 F A 1.4533
20 L A 0.0000
21 Y A 0.1116
22 I A 0.0000
23 R A -2.9394
24 I A 0.0000
25 Y A -0.1807
26 G A -1.5184
27 E A -2.3497
28 R A -3.0332
29 R A -1.7338
30 K A -0.7784
31 L A 0.0000
32 F A 0.7212
33 I A 0.0000
34 N A -2.1924
35 R A -2.3990
36 G A -1.7759
37 G A -2.2407
38 E A -2.7730
39 N A -2.3906
40 A A -0.9289
41 I A 0.0000
42 G A 0.0000
43 I A 0.5481
44 I A -1.3552
45 A A 0.0000
46 K A -2.9266
47 G A -2.7227
48 K A -4.0462
49 R A -4.2282
50 K A -3.8484
51 R A -3.5585
52 G A -1.0206
53 Y A 1.9644
54 I A 2.6303
55 F A 0.0000
56 T A 0.0301
57 D A -0.9923
58 W A -1.3574
59 D A -2.4668
60 N A -2.1618
61 I A -2.1214
62 E A -3.2989
63 K A -2.7566
64 I A -0.8358
65 Y A -0.2461
66 A A 0.3061
67 P A -0.0459
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 -1.0224 3.8024 View CSV PDB
4.5 -1.0923 3.7862 View CSV PDB
5.0 -1.1763 3.7688 View CSV PDB
5.5 -1.2561 3.751 View CSV PDB
6.0 -1.3114 3.7331 View CSV PDB
6.5 -1.3272 3.7152 View CSV PDB
7.0 -1.3054 3.6974 View CSV PDB
7.5 -1.2607 3.7021 View CSV PDB
8.0 -1.2053 3.7286 View CSV PDB
8.5 -1.1433 3.7556 View CSV PDB
9.0 -1.075 3.7824 View CSV PDB