Project name: b5c5b50e6ef227c

Status: done

Started: 2025-11-08 03:23:33
Chain sequence(s) B: HMSPEEGEKRWKALMREEYERVKERYEREVPRLREEIERARREGREERVAELERRLAWIEDDLRDISWQYKEIMDD
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with B chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b5c5b50e6ef227c/tmp/folded.pdb                (00:03:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:40)
Show buried residues
Minimal score value
-5.3814
Maximal score value
0.0
Average score
-3.1946
Total score value
-242.7888
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 B -0.5596
2 M B -0.5993
3 S B -1.2712
4 P B -2.4690
5 E B -3.8156
6 E B -3.7676
7 G B -3.2471
8 E B -3.9752
9 K B -4.1726
10 R B -3.4010
11 W B -1.5472
12 K B -2.2254
13 A B -1.8853
14 L B -1.3713
15 M B -1.9023
16 R B -3.3200
17 E B -3.9408
18 E B -3.7612
19 Y B 0.0000
20 E B -5.0372
21 R B -5.3483
22 V B -3.9257
23 K B -4.8431
24 E B -5.3814
25 R B -5.1008
26 Y B -4.1828
27 E B -4.8122
28 R B -4.8328
29 E B -4.1852
30 V B -3.4377
31 P B -3.1827
32 R B -4.1428
33 L B 0.0000
34 R B -4.2215
35 E B -4.0510
36 E B -3.9072
37 I B 0.0000
38 E B -4.4063
39 R B -4.2693
40 A B 0.0000
41 R B -5.2966
42 R B -4.5484
43 E B -4.0005
44 G B -3.9294
45 R B -4.3524
46 E B -4.7294
47 E B -4.3215
48 R B -4.5730
49 V B -4.6765
50 A B -3.8205
51 E B -4.2693
52 L B -3.8345
53 E B -3.7962
54 R B -3.5072
55 R B -3.0336
56 L B -2.4959
57 A B -1.8154
58 W B -1.2710
59 I B -1.9459
60 E B -3.1566
61 D B -3.6240
62 D B -3.0083
63 L B -2.8303
64 R B -3.5519
65 D B -3.2316
66 I B -2.4511
67 S B -2.1053
68 W B -1.0664
69 Q B -1.4786
70 Y B -2.4874
71 K B -2.9296
72 E B -2.9223
73 I B -2.1453
74 M B -2.5955
75 D B -3.4221
76 D B -3.0656
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 -3.1381 1.3603 View CSV PDB
4.5 -3.4287 1.0937 View CSV PDB
5.0 -3.8287 0.7463 View CSV PDB
5.5 -4.274 0.4364 View CSV PDB
6.0 -4.6934 0.2065 View CSV PDB
6.5 -5.0236 0.036 View CSV PDB
7.0 -5.2321 0.0 View CSV PDB
7.5 -5.3397 0.0 View CSV PDB
8.0 -5.3905 0.0 View CSV PDB
8.5 -5.4123 0.0 View CSV PDB
9.0 -5.4103 0.0 View CSV PDB