Project name: bf6e8899540201f

Status: done

Started: 2025-12-26 12:05:38
Chain sequence(s) A: HMKEIMTNAESRKNVVKALAEHLGEKAVYAGPPSFAYRIGSITVDREGKIILEDESRAEEIEAVLAAHGFL
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:02:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bf6e8899540201f/tmp/folded.pdb                (00:02:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:35)
Show buried residues
Minimal score value
-3.2096
Maximal score value
1.6005
Average score
-1.0974
Total score value
-77.9177
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 -1.7070
2 M A -1.5227
3 K A -2.1924
4 E A -1.8520
5 I A 0.0000
6 M A 0.3028
7 T A -0.6850
8 N A -1.4054
9 A A -1.9423
10 E A -2.7096
11 S A -2.2271
12 R A -2.9305
13 K A -2.4499
14 N A -2.0032
15 V A 0.0000
16 V A 0.0000
17 K A -2.5939
18 A A 0.0000
19 L A 0.0000
20 A A -2.5258
21 E A -3.0650
22 H A -2.0646
23 L A -1.7466
24 G A -2.1256
25 E A -2.7869
26 K A -2.4674
27 A A -1.1156
28 V A 1.1478
29 Y A 1.6005
30 A A 0.8370
31 G A 0.5634
32 P A -0.1250
33 P A -0.3395
34 S A -0.0889
35 F A 0.3063
36 A A 0.0000
37 Y A -0.1855
38 R A -1.1836
39 I A 0.0000
40 G A -1.3598
41 S A -1.5542
42 I A 0.0000
43 T A 0.0000
44 V A 0.0000
45 D A -1.6601
46 R A -2.5620
47 E A -2.9560
48 G A 0.0000
49 K A -1.4779
50 I A 0.0000
51 I A -1.2174
52 L A 0.0000
53 E A -3.0544
54 D A -3.0784
55 E A -3.2096
56 S A -2.3000
57 R A -2.6270
58 A A 0.0000
59 E A -2.9173
60 E A -2.2863
61 I A 0.0000
62 E A -1.8439
63 A A -1.1809
64 V A 0.0000
65 L A 0.0000
66 A A -0.1809
67 A A -0.4395
68 H A -1.0065
69 G A -0.6128
70 F A 0.0000
71 L A 0.8904
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.9839 3.3413 View CSV PDB
4.5 -1.0864 3.3413 View CSV PDB
5.0 -1.2241 3.3413 View CSV PDB
5.5 -1.3701 3.3413 View CSV PDB
6.0 -1.4955 3.3413 View CSV PDB
6.5 -1.5791 3.3413 View CSV PDB
7.0 -1.6113 3.3413 View CSV PDB
7.5 -1.5995 3.3413 View CSV PDB
8.0 -1.5613 3.3413 View CSV PDB
8.5 -1.5094 3.3412 View CSV PDB
9.0 -1.4496 3.341 View CSV PDB