Project name: 48f3d890828d1b9

Status: done

Started: 2026-07-28 15:44:15
Chain sequence(s) A: MSKREKILKAIEELEKEFFAKIDANPYLSAEEKTALKGEVAEHFDNLRLQVAHLSYEEAMALIEEFKEKYGAALDAYLASKAP
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)
[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                                          (00:04:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/48f3d890828d1b9/tmp/folded.pdb                (00:04:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:11)
Show buried residues
Minimal score value
-4.1214
Maximal score value
0.672
Average score
-1.4434
Total score value
-119.804
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 M A -0.3453
2 S A -1.4899
3 K A -3.0066
4 R A -2.6503
5 E A -2.7624
6 K A -2.6599
7 I A 0.0000
8 L A -1.9022
9 K A -2.6702
10 A A -2.0086
11 I A 0.0000
12 E A -2.7005
13 E A -3.4466
14 L A 0.0000
15 E A -2.7672
16 K A -3.4305
17 E A -3.5263
18 F A 0.0000
19 F A -1.9840
20 A A -2.0044
21 K A -2.1952
22 I A 0.0000
23 D A -2.2802
24 A A -0.9891
25 N A 0.0000
26 P A -0.0720
27 Y A 0.6720
28 L A 0.0000
29 S A -1.0343
30 A A -1.4109
31 E A -2.3902
32 E A -1.8644
33 K A -1.9563
34 T A -1.7383
35 A A -1.5092
36 L A 0.0000
37 K A -2.0605
38 G A -1.8896
39 E A -2.7974
40 V A 0.0000
41 A A -2.2599
42 E A -3.4824
43 H A -2.3005
44 F A 0.0000
45 D A -2.7681
46 N A -2.0076
47 L A 0.0000
48 R A -1.0309
49 L A -0.0128
50 Q A -0.8632
51 V A 0.0000
52 A A -0.2783
53 H A -0.8986
54 L A -0.9257
55 S A -1.3893
56 Y A -1.8545
57 E A -2.5607
58 E A -2.4244
59 A A 0.0000
60 M A -1.5846
61 A A -2.0089
62 L A -1.9710
63 I A 0.0000
64 E A -3.6408
65 E A -3.9176
66 F A 0.0000
67 K A -3.5757
68 E A -4.1214
69 K A -3.4917
70 Y A -1.8114
71 G A -2.2217
72 A A -1.2686
73 A A -0.7092
74 L A 0.0000
75 D A -0.7836
76 A A -0.1022
77 Y A 0.2935
78 L A 0.0000
79 A A -0.1279
80 S A -0.2448
81 K A -0.2690
82 A A -0.0847
83 P A -0.2353
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.0478 2.4247 View CSV PDB
4.5 -1.207 2.3661 View CSV PDB
5.0 -1.4159 2.2995 View CSV PDB
5.5 -1.6321 2.2315 View CSV PDB
6.0 -1.8078 2.1665 View CSV PDB
6.5 -1.9058 2.1073 View CSV PDB
7.0 -1.9194 2.0532 View CSV PDB
7.5 -1.8731 2.0404 View CSV PDB
8.0 -1.7963 2.093 View CSV PDB
8.5 -1.7041 2.1468 View CSV PDB
9.0 -1.6001 2.1997 View CSV PDB