Project name: b957c7cf22a7f24

Status: done

Started: 2025-12-26 14:07:45
Chain sequence(s) A: HMRRIFMKVIFLQDVKGSGKKGEVKNVADGYARNMLLKKGLAMEATPKALSELAGKQSSAAHKIDV
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                                          (00:03:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b957c7cf22a7f24/tmp/folded.pdb                (00:03:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:35)
Show buried residues
Minimal score value
-3.8268
Maximal score value
1.3236
Average score
-1.4017
Total score value
-92.5143
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 -1.2072
2 M A -0.5969
3 R A -1.8085
4 R A -1.4112
5 I A 0.9797
6 F A 1.3236
7 M A -0.3395
8 K A -1.6343
9 V A 0.0000
10 I A 0.0000
11 F A 0.0000
12 L A -1.1355
13 Q A -2.9813
14 D A -3.5148
15 V A -2.3017
16 K A -2.5746
17 G A -1.6320
18 S A -1.4154
19 G A -2.3698
20 K A -3.8268
21 K A -3.4550
22 G A -2.2193
23 E A -1.8700
24 V A -1.0235
25 K A -1.6873
26 N A -1.2802
27 V A -0.0259
28 A A 0.1324
29 D A -0.2794
30 G A -0.7293
31 Y A -0.4448
32 A A 0.0000
33 R A -2.9973
34 N A -2.6831
35 M A -1.7136
36 L A 0.0000
37 L A -1.7980
38 K A -3.0821
39 K A -2.8042
40 G A -1.4063
41 L A -1.0845
42 A A 0.0000
43 M A -0.6435
44 E A -1.5415
45 A A -1.1913
46 T A -1.2922
47 P A -1.3211
48 K A -2.2874
49 A A -1.4627
50 L A -0.9607
51 S A -1.8557
52 E A -2.8518
53 L A -1.8203
54 A A -1.6973
55 G A -2.1635
56 K A -2.9066
57 Q A -2.5895
58 S A -2.0298
59 S A -1.8834
60 A A -1.4832
61 A A -1.3737
62 H A -1.5938
63 K A -1.3244
64 I A 0.5197
65 D A -0.7256
66 V A 0.8626
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 -1.8747 2.9174 View CSV PDB
4.5 -1.9291 2.9003 View CSV PDB
5.0 -1.9913 2.8837 View CSV PDB
5.5 -2.0356 2.8717 View CSV PDB
6.0 -2.0269 2.8724 View CSV PDB
6.5 -1.9419 2.8977 View CSV PDB
7.0 -1.793 2.9519 View CSV PDB
7.5 -1.6107 3.0263 View CSV PDB
8.0 -1.4149 3.1112 View CSV PDB
8.5 -1.2121 3.203 View CSV PDB
9.0 -1.0027 3.3006 View CSV PDB