Project name: 378

Status: done

Started: 2026-05-09 19:05:12
Chain sequence(s) A: SSIADLKADLVAFVAFMSSKLDVADTDIVPPLSLGQRVYAAWQSFIEDKQASVSAPLYAALMATLNSFQTALEAATSVAEAAALSNQLKDALIAVCDQFA
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/93ba5aeda9d2631/tmp/folded.pdb                (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:04)
Show buried residues
Minimal score value
-2.8661
Maximal score value
1.9147
Average score
-0.5107
Total score value
-51.0747
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 A -0.6289
2 S A -0.7554
3 I A -0.6624
4 A A -1.2227
5 D A -2.1521
6 L A 0.0000
7 K A -1.1906
8 A A -0.6266
9 D A -0.9444
10 L A 0.0000
11 V A 1.0732
12 A A 1.0294
13 F A 1.0416
14 V A 0.0000
15 A A 1.0307
16 F A 1.9147
17 M A 0.0000
18 S A -0.2237
19 S A -0.5755
20 K A -1.1868
21 L A 0.0000
22 D A -1.2493
23 V A 0.1459
24 A A -0.4623
25 D A -1.4234
26 T A -0.9809
27 D A -1.5072
28 I A 0.4225
29 V A 1.4141
30 P A 0.8444
31 P A 0.0920
32 L A 0.3710
33 S A -0.3259
34 L A -0.2700
35 G A 0.0000
36 Q A -0.8807
37 R A -0.7726
38 V A 0.0000
39 Y A 0.0000
40 A A -0.4610
41 A A -0.3783
42 W A 0.0000
43 Q A -1.2698
44 S A -1.2323
45 F A -1.2260
46 I A 0.0000
47 E A -2.5619
48 D A -2.8661
49 K A -2.0543
50 Q A -2.0130
51 A A -1.0696
52 S A -0.9114
53 V A -0.2583
54 S A -0.1807
55 A A -0.2317
56 P A -0.0347
57 L A 0.0000
58 Y A -0.2879
59 A A 0.0054
60 A A 0.0310
61 L A 0.0000
62 M A -0.4760
63 A A -0.2030
64 T A -0.2641
65 L A 0.0000
66 N A -1.1930
67 S A -0.6776
68 F A -0.5625
69 Q A -1.0293
70 T A -0.6607
71 A A -0.4833
72 L A 0.0000
73 E A -0.9408
74 A A -0.5680
75 A A 0.0000
76 T A -0.2547
77 S A -0.3131
78 V A -0.2461
79 A A -0.0928
80 E A -0.7230
81 A A 0.0000
82 A A -0.5476
83 A A -0.5956
84 L A -0.6754
85 S A 0.0000
86 N A -1.6101
87 Q A -1.9557
88 L A 0.0000
89 K A -1.2346
90 D A -2.1240
91 A A -1.2882
92 L A 0.0000
93 I A -0.8055
94 A A -1.0604
95 V A -0.7105
96 C A 0.0000
97 D A -1.9038
98 Q A -1.5095
99 F A -0.2235
100 A A -0.4798
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 0.4553 4.1078 View CSV PDB
4.5 0.3487 4.0584 View CSV PDB
5.0 0.2237 4.0391 View CSV PDB
5.5 0.0929 4.0505 View CSV PDB
6.0 -0.034 4.0777 View CSV PDB
6.5 -0.1508 4.1268 View CSV PDB
7.0 -0.2559 4.1934 View CSV PDB
7.5 -0.3509 4.2689 View CSV PDB
8.0 -0.4365 4.3476 View CSV PDB
8.5 -0.5076 4.4272 View CSV PDB
9.0 -0.5538 4.5065 View CSV PDB