Project name: 54b59f311a39ff2

Status: done

Started: 2025-12-26 04:56:53
Chain sequence(s) A: HMAQALTEAQRTLLLDIRREYAGASAELILSTLVSDGRLDEDAVSPATVRRLFAEHDLPRITARDAARG
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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/54b59f311a39ff2/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:16)
Show buried residues
Minimal score value
-3.9914
Maximal score value
0.9883
Average score
-1.4801
Total score value
-102.1267
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 -0.9402
2 M A 0.0230
3 A A -0.7283
4 Q A -1.5016
5 A A -0.7332
6 L A 0.0000
7 T A -1.3583
8 E A -2.1924
9 A A -1.1542
10 Q A -1.5613
11 R A -1.8078
12 T A -1.2641
13 L A -1.1529
14 L A 0.0000
15 L A -1.5554
16 D A -2.4776
17 I A -1.2254
18 R A 0.0000
19 R A -2.9656
20 E A -2.4406
21 Y A -0.5000
22 A A -0.9902
23 G A -0.7739
24 A A -0.1457
25 S A -0.2674
26 A A 0.0000
27 E A -0.5027
28 L A 0.9883
29 I A 0.0000
30 L A 0.0000
31 S A -0.7667
32 T A -0.6750
33 L A 0.0000
34 V A -2.2877
35 S A -1.9550
36 D A -2.8403
37 G A -2.7956
38 R A -3.1565
39 L A 0.0000
40 D A -3.9914
41 E A -3.7780
42 D A -3.4255
43 A A -2.3574
44 V A 0.0000
45 S A -1.1690
46 P A -0.8261
47 A A -1.0583
48 T A -1.0674
49 V A 0.0000
50 R A -2.7217
51 R A -3.1502
52 L A -2.2947
53 F A 0.0000
54 A A -2.8658
55 E A -3.2924
56 H A -2.6260
57 D A -2.9566
58 L A -2.4494
59 P A -2.2962
60 R A -2.0488
61 I A -0.5977
62 T A -1.1446
63 A A -1.4041
64 R A -2.5969
65 D A -2.5449
66 A A -1.5013
67 A A -1.7651
68 R A -2.7576
69 G A -1.7353
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 -1.1653 1.3075 View CSV PDB
4.5 -1.3013 1.204 View CSV PDB
5.0 -1.4745 1.0864 View CSV PDB
5.5 -1.6654 0.9729 View CSV PDB
6.0 -1.8579 0.8821 View CSV PDB
6.5 -2.0377 0.827 View CSV PDB
7.0 -2.1926 0.8022 View CSV PDB
7.5 -2.3225 0.7932 View CSV PDB
8.0 -2.4357 0.7901 View CSV PDB
8.5 -2.5342 0.7892 View CSV PDB
9.0 -2.6103 0.7888 View CSV PDB