Project name: 9oo

Status: done

Started: 2026-05-10 15:02:48
Chain sequence(s) A: VAIPALNLSAAEQATLKAALALIDEAIEAGNAEQWADVVKYTQQATLKLLELADVTALHEPIRAVRALLSNAQDAAMVKDKAGVLDYLGQAKDLVEQILA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3b9f9fb798f5043/tmp/folded.pdb                (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)
Show buried residues
Minimal score value
-3.3683
Maximal score value
1.5397
Average score
-0.9458
Total score value
-94.5769
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 V A 1.5397
2 A A 0.7662
3 I A 0.5557
4 P A 0.1116
5 A A 0.0470
6 L A -0.0603
7 N A -1.1229
8 L A -0.6007
9 S A -0.5849
10 A A -0.4408
11 A A -0.5176
12 E A -1.3338
13 Q A -1.3342
14 A A -0.9996
15 T A 0.0000
16 L A 0.0000
17 K A -2.0325
18 A A -1.1039
19 A A 0.0000
20 L A -1.4256
21 A A -0.8787
22 L A -1.3625
23 I A 0.0000
24 D A -1.8890
25 E A -2.4499
26 A A 0.0000
27 I A -2.0995
28 E A -3.1186
29 A A 0.0000
30 G A 0.0000
31 N A -2.5708
32 A A -2.2152
33 E A -3.3683
34 Q A -2.7362
35 W A -1.4785
36 A A -0.9059
37 D A -2.1372
38 V A 0.0000
39 V A -1.0968
40 K A -2.2539
41 Y A -1.5240
42 T A 0.0000
43 Q A -1.3900
44 Q A -0.7909
45 A A 0.0000
46 T A 0.0000
47 L A 0.1793
48 K A -0.8476
49 L A 0.0000
50 L A -0.6281
51 E A -1.7609
52 L A 0.0000
53 A A -1.2026
54 D A -1.9242
55 V A -0.9638
56 T A -0.8431
57 A A -0.6315
58 L A 0.0000
59 H A -1.7393
60 E A -2.3929
61 P A 0.0000
62 I A 0.0000
63 R A -2.8478
64 A A -1.3865
65 V A 0.0000
66 R A -1.9778
67 A A -1.1361
68 L A -1.1992
69 L A 0.0000
70 S A -1.2929
71 N A -1.6085
72 A A 0.0000
73 Q A -1.2357
74 D A -1.7644
75 A A 0.0000
76 A A 0.0000
77 M A 0.5177
78 V A 0.6876
79 K A -1.8085
80 D A -1.7123
81 K A -1.9366
82 A A -1.1131
83 G A -1.2508
84 V A 0.0000
85 L A -0.9888
86 D A -1.4311
87 Y A -0.8714
88 L A 0.0000
89 G A -1.5005
90 Q A -1.8182
91 A A 0.0000
92 K A -2.3265
93 D A -2.9943
94 L A 0.0000
95 V A 0.0000
96 E A -2.8801
97 Q A -1.7464
98 I A 0.0000
99 L A -0.9896
100 A A -0.4079
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 -0.474 1.9142 View CSV PDB
4.5 -0.5774 1.86 View CSV PDB
5.0 -0.7057 1.7951 View CSV PDB
5.5 -0.8387 1.7299 View CSV PDB
6.0 -0.9542 1.6748 View CSV PDB
6.5 -1.0378 1.6386 View CSV PDB
7.0 -1.0881 1.6211 View CSV PDB
7.5 -1.1117 1.6144 View CSV PDB
8.0 -1.1176 1.6121 View CSV PDB
8.5 -1.1096 1.6114 View CSV PDB
9.0 -1.0859 1.6112 View CSV PDB