Project name: ac39b1fc8ae458f

Status: done

Started: 2025-11-07 08:56:19
Chain sequence(s) B: SEEEKKKELEKKIKELEEEVKKLEKEYEELYEPYMITDINDKKKEEEIKKKIEELKKKIEEKKEEIKKLKEEIEK
input PDB
Selected Chain(s) B
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 B 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                                          (00:09:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ac39b1fc8ae458f/tmp/folded.pdb                (00:09:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:48)
Show buried residues
Minimal score value
-6.0065
Maximal score value
1.8223
Average score
-3.6399
Total score value
-272.9932
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 S B -2.7904
2 E B -4.5281
3 E B -5.2791
4 E B -5.5397
5 K B -5.5847
6 K B -6.0065
7 K B -5.9078
8 E B -5.4489
9 L B -4.6949
10 E B -4.8350
11 K B -5.0596
12 K B -4.5144
13 I B 0.0000
14 K B -4.7549
15 E B -4.7390
16 L B -4.0829
17 E B -4.4756
18 E B -4.7921
19 E B -4.4278
20 V B 0.0000
21 K B -4.4806
22 K B -4.4784
23 L B -4.3494
24 E B -4.7099
25 K B -4.7431
26 E B -3.9312
27 Y B -3.9110
28 E B -3.9925
29 E B -3.6614
30 L B -1.9101
31 Y B -1.6042
32 E B -1.0277
33 P B -0.2823
34 Y B 0.0985
35 M B 1.3822
36 I B 1.8223
37 T B 0.1363
38 D B -1.5646
39 I B -2.4012
40 N B -3.3082
41 D B -4.2890
42 K B -4.7424
43 K B -4.9224
44 K B -4.9923
45 E B -4.8161
46 E B -4.7341
47 E B -4.7408
48 I B -3.3333
49 K B -3.6859
50 K B -4.6404
51 K B -3.9228
52 I B 0.0000
53 E B -3.8273
54 E B -3.9945
55 L B 0.0000
56 K B -4.3785
57 K B -4.6809
58 K B -4.4093
59 I B 0.0000
60 E B -5.0625
61 E B -5.1037
62 K B -4.4932
63 K B -4.8441
64 E B -5.2007
65 E B -4.4732
66 I B 0.0000
67 K B -4.7846
68 K B -4.8427
69 L B -4.0548
70 K B -4.4807
71 E B -5.0136
72 E B -4.6688
73 I B -3.6764
74 E B -4.1110
75 K B -3.6953
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 -4.2037 3.9105 View CSV PDB
4.5 -4.512 3.7751 View CSV PDB
5.0 -4.9266 3.6031 View CSV PDB
5.5 -5.3438 3.4128 View CSV PDB
6.0 -5.6363 3.2208 View CSV PDB
6.5 -5.706 3.0417 View CSV PDB
7.0 -5.5352 2.8879 View CSV PDB
7.5 -5.1889 2.7605 View CSV PDB
8.0 -4.752 2.6523 View CSV PDB
8.5 -4.277 2.5629 View CSV PDB
9.0 -3.7886 2.5 View CSV PDB