Project name: b1cab2d08236c89

Status: done

Started: 2026-07-15 10:51:30
Chain sequence(s) A: IAVALGDDGTKMTDLLYNEVAGADCENDISVNKGATGEFAMRKHDIIVVMPYELKALILQGFETKYQDSRAASGDKSRAVDRTVGTLCVSRALALEDNKA
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                                          (00:02:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b1cab2d08236c89/tmp/folded.pdb                (00:02:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:05)
Show buried residues
Minimal score value
-3.5571
Maximal score value
2.1987
Average score
-1.1707
Total score value
-117.065
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 I A 2.1987
2 A A 1.3101
3 V A 1.4202
4 A A 0.4552
5 L A 0.0000
6 G A -2.0001
7 D A -3.3168
8 D A -3.1793
9 G A 0.0000
10 T A -1.8259
11 K A -2.7751
12 M A 0.0000
13 T A 0.0000
14 D A -1.8510
15 L A -1.1353
16 L A 0.0000
17 Y A 0.0000
18 N A -2.0237
19 E A -1.5581
20 V A 0.0000
21 A A -1.6891
22 G A -1.9068
23 A A -2.2180
24 D A -2.8126
25 C A 0.0000
26 E A -3.0359
27 N A -2.8245
28 D A -2.5098
29 I A -1.9553
30 S A -1.4455
31 V A -1.1546
32 N A -2.2082
33 K A -2.3516
34 G A -1.3224
35 A A -0.6864
36 T A -0.5367
37 G A -1.0193
38 E A -1.4460
39 F A 0.0000
40 A A -0.9482
41 M A 0.0000
42 R A -2.3637
43 K A -2.2122
44 H A -2.4305
45 D A -2.0121
46 I A -0.5464
47 I A 0.2435
48 V A 0.0000
49 V A 0.2127
50 M A 0.0000
51 P A -1.1593
52 Y A -0.8266
53 E A -1.7575
54 L A 0.0000
55 K A 0.0000
56 A A 0.0296
57 L A 0.0530
58 I A 0.0000
59 L A -0.4892
60 Q A -1.3838
61 G A -1.4384
62 F A 0.0000
63 E A -2.6149
64 T A -2.3237
65 K A -2.7412
66 Y A -2.2503
67 Q A -3.2159
68 D A -3.3239
69 S A 0.0000
70 R A -3.5571
71 A A -2.2187
72 A A -1.8280
73 S A 0.0000
74 G A -2.0112
75 D A -2.8171
76 K A -3.1582
77 S A -2.4947
78 R A -3.2031
79 A A 0.0000
80 V A -1.1168
81 D A -2.4437
82 R A -2.1878
83 T A 0.0000
84 V A -0.2555
85 G A 0.0000
86 T A 0.0000
87 L A 0.2940
88 C A 0.0000
89 V A 0.0000
90 S A -0.4614
91 R A -0.8787
92 A A -0.5600
93 L A 0.0000
94 A A -0.6817
95 L A -0.5174
96 E A 0.0000
97 D A -1.9448
98 N A -2.1640
99 K A -2.4672
100 A A -1.4891
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 -0.9616 3.9323 View CSV PDB
4.5 -1.073 3.8771 View CSV PDB
5.0 -1.2037 3.8071 View CSV PDB
5.5 -1.3324 3.7304 View CSV PDB
6.0 -1.439 3.6512 View CSV PDB
6.5 -1.5136 3.5714 View CSV PDB
7.0 -1.5628 3.4915 View CSV PDB
7.5 -1.5984 3.412 View CSV PDB
8.0 -1.6248 3.3342 View CSV PDB
8.5 -1.6397 3.2613 View CSV PDB
9.0 -1.6372 3.2004 View CSV PDB