Project name: 2058b0789cb330d

Status: done

Started: 2025-12-26 14:08:49
Chain sequence(s) A: HMPAFKAIETRIGAELAQFSRYLWAQRVAHRIFDAPDGTQVLVVAREQDVAPVREAFARWRAGELSLDD
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                                          (00:02:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2058b0789cb330d/tmp/folded.pdb                (00:02:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:53)
Show buried residues
Minimal score value
-3.73
Maximal score value
0.1366
Average score
-1.5351
Total score value
-105.9221
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 -0.6248
2 M A 0.1366
3 P A -0.4727
4 A A -0.9978
5 F A -1.4286
6 K A -2.2149
7 A A 0.0000
8 I A 0.0000
9 E A -2.6228
10 T A -2.0988
11 R A -2.6884
12 I A -1.3558
13 G A -1.1045
14 A A -1.4916
15 E A -1.9653
16 L A 0.0000
17 A A -1.1007
18 Q A -1.9886
19 F A 0.0000
20 S A -1.2247
21 R A -2.3568
22 Y A -1.4313
23 L A 0.0000
24 W A -0.7069
25 A A -0.9168
26 Q A -1.6278
27 R A -2.0880
28 V A 0.0000
29 A A -1.1030
30 H A -1.2965
31 R A -1.5396
32 I A -0.7476
33 F A -0.4155
34 D A -1.9707
35 A A -1.7042
36 P A -1.5218
37 D A -2.4195
38 G A -1.8305
39 T A -2.1520
40 Q A -1.9167
41 V A 0.0000
42 L A 0.0000
43 V A 0.0000
44 V A 0.0000
45 A A -1.5772
46 R A -2.9334
47 E A -3.2965
48 Q A -2.6488
49 D A -2.2637
50 V A -2.1198
51 A A -1.6642
52 P A -1.5679
53 V A 0.0000
54 R A -3.1722
55 E A -3.2931
56 A A 0.0000
57 F A 0.0000
58 A A -2.7865
59 R A -3.7300
60 W A -2.5895
61 R A -2.9236
62 A A -2.1899
63 G A -2.2346
64 E A -2.8686
65 L A -1.8480
66 S A -1.6792
67 L A -1.6964
68 D A -2.8503
69 D A -3.0001
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 -1.3256 1.8124 View CSV PDB
4.5 -1.4529 1.5312 View CSV PDB
5.0 -1.6109 1.231 View CSV PDB
5.5 -1.7781 0.9243 View CSV PDB
6.0 -1.9349 0.6156 View CSV PDB
6.5 -2.0662 0.3075 View CSV PDB
7.0 -2.167 0.3029 View CSV PDB
7.5 -2.2437 0.3464 View CSV PDB
8.0 -2.3047 0.3629 View CSV PDB
8.5 -2.3512 0.3684 View CSV PDB
9.0 -2.3792 0.3702 View CSV PDB