Project name: 9089d4ed415635d

Status: done

Started: 2026-05-09 01:37:26
Chain sequence(s) A: MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG
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]                                                (00:00:07)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:07)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:07)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:07)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:08)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9089d4ed415635d/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)
Show buried residues
Minimal score value
-4.336
Maximal score value
0.9461
Average score
-1.5498
Total score value
-117.7814
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 -2.2675
2 Q A -2.5959
3 I A 0.0000
4 F A -0.9540
5 V A 0.0000
6 K A -1.3136
7 T A -0.3060
8 L A 0.9461
9 T A -0.0799
10 G A -0.9027
11 K A -1.5241
12 T A -1.0285
13 I A 0.0000
14 T A -0.9376
15 L A 0.0000
16 E A -2.7678
17 V A 0.0000
18 E A -2.8179
19 P A -2.0151
20 S A -1.4820
21 D A -1.9235
22 T A -2.7265
23 I A 0.0000
24 E A -3.6740
25 N A -2.2550
26 V A 0.0000
27 K A -2.4260
28 A A -2.2215
29 K A -2.9057
30 I A 0.0000
31 Q A -3.1797
32 D A -3.6812
33 K A -3.6984
34 E A -3.2604
35 G A -2.4686
36 I A -1.5986
37 P A -1.1542
38 P A -2.0965
39 D A -2.3295
40 Q A -1.5507
41 Q A 0.0000
42 R A -1.8128
43 L A 0.0000
44 I A -1.1950
45 F A -0.6308
46 A A -0.6804
47 G A -1.1653
48 K A -1.9210
49 Q A -2.5147
50 L A 0.0000
51 E A -3.9567
52 D A -4.3360
53 G A -3.0291
54 R A -3.2288
55 T A -2.6495
56 L A 0.0000
57 S A -1.9764
58 D A -1.9970
59 Y A -1.7384
60 N A -2.0797
61 I A 0.0000
62 Q A -3.0350
63 K A -3.6725
64 E A -3.1276
65 S A -1.8068
66 T A -1.0354
67 L A 0.0000
68 H A -0.7979
69 L A 0.0000
70 V A 0.2793
71 L A -0.0410
72 R A -1.6413
73 L A -0.5492
74 R A -2.0379
75 G A -1.3959
76 G A -0.8121
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.2634 0.9988 View CSV PDB
4.5 -1.3898 0.8206 View CSV PDB
5.0 -1.5477 0.7529 View CSV PDB
5.5 -1.7089 0.7856 View CSV PDB
6.0 -1.8433 0.8563 View CSV PDB
6.5 -1.9293 0.9708 View CSV PDB
7.0 -1.9651 1.1119 View CSV PDB
7.5 -1.9665 1.2602 View CSV PDB
8.0 -1.9486 1.4083 View CSV PDB
8.5 -1.9155 1.5556 View CSV PDB
9.0 -1.8659 1.7014 View CSV PDB