Project name: 456f3ace7f8f8f4

Status: done

Started: 2025-11-07 08:41:27
Chain sequence(s) B: SDEVYEEARREVKERLKEIVDKHYPPGVYLSPEVKTFLESDGEEGEKAFEEFLDDYYINSDSPLEDELDEVMREYYRMMS
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                                          (00:03:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/456f3ace7f8f8f4/tmp/folded.pdb                (00:03:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:05)
Show buried residues
Minimal score value
-4.3369
Maximal score value
0.8706
Average score
-1.8383
Total score value
-147.0669
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 -1.1764
2 D B -2.6318
3 E B -2.7579
4 V B -0.7962
5 Y B -1.0153
6 E B -3.2388
7 E B -3.1866
8 A B -2.4191
9 R B -2.4506
10 R B -3.0948
11 E B -3.5435
12 V B 0.0000
13 K B -2.9638
14 E B -3.7144
15 R B -3.7175
16 L B 0.0000
17 K B -3.7005
18 E B -4.0098
19 I B 0.0000
20 V B 0.0000
21 D B -3.5540
22 K B -3.4623
23 H B -2.0896
24 Y B -1.0421
25 P B -0.8372
26 P B -0.8007
27 G B -0.3754
28 V B 0.3774
29 Y B -0.1173
30 L B -0.0575
31 S B -0.2808
32 P B -0.7274
33 E B -2.2903
34 V B 0.0000
35 K B -1.7054
36 T B -2.3766
37 F B 0.0000
38 L B -2.2346
39 E B -2.8630
40 S B -2.8139
41 D B -3.3552
42 G B -3.0486
43 E B -4.0351
44 E B -4.3369
45 G B 0.0000
46 E B -3.9562
47 K B -4.2492
48 A B -3.4310
49 F B 0.0000
50 E B -3.5770
51 E B -3.9772
52 F B -2.4078
53 L B 0.0000
54 D B -2.7242
55 D B -2.1347
56 Y B 0.0000
57 Y B 0.6286
58 I B 0.8706
59 N B -1.1310
60 S B -1.3821
61 D B -2.0273
62 S B -1.7620
63 P B -1.4641
64 L B -1.9859
65 E B -3.3668
66 D B -3.4395
67 E B -3.1333
68 L B 0.0000
69 D B -3.4182
70 E B -3.1543
71 V B 0.0000
72 M B 0.0000
73 R B -2.8775
74 E B -2.5131
75 Y B -1.3398
76 Y B -0.6818
77 R B -1.8718
78 M B -0.2123
79 M B 0.2794
80 S B -0.1839
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 -1.0436 3.1259 View CSV PDB
4.5 -1.3192 2.9171 View CSV PDB
5.0 -1.6646 2.6669 View CSV PDB
5.5 -2.0284 2.3973 View CSV PDB
6.0 -2.3602 2.2164 View CSV PDB
6.5 -2.6196 2.173 View CSV PDB
7.0 -2.7927 2.1355 View CSV PDB
7.5 -2.8994 2.0998 View CSV PDB
8.0 -2.9664 2.0666 View CSV PDB
8.5 -3.0036 2.0406 View CSV PDB
9.0 -3.009 2.0307 View CSV PDB