Project name: 05_968

Status: done

Started: 2026-02-23 18:08:32
Chain sequence(s) A: TCCGGAACNSCSGACTGCGACTSCTTCTGSTSCSSASTCTGSTSCTSATTCTGSTSCTSATTCTGSTTCTGATACTGSAGCPGD
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:00:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4132c2a7b69c26a/tmp/folded.pdb                (00:00:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:45)
Show buried residues
Minimal score value
-2.1323
Maximal score value
0.3587
Average score
-0.3846
Total score value
-32.3104
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 T A -0.0059
2 C A 0.0068
3 C A 0.3587
4 G A -0.2871
5 G A -0.3998
6 A A -0.3102
7 A A -0.4541
8 C A 0.0000
9 N A -1.3790
10 S A -0.8416
11 C A 0.0000
12 S A -0.5440
13 G A -0.2669
14 A A -0.0356
15 C A 0.0000
16 T A -0.4880
17 G A -0.8650
18 C A 0.0000
19 G A -0.5993
20 A A -0.5694
21 C A 0.0000
22 T A -0.7946
23 S A -0.7334
24 C A 0.0000
25 T A -0.3270
26 T A -0.2415
27 C A 0.0000
28 T A -0.5696
29 G A -0.9451
30 S A 0.0000
31 T A -0.4591
32 S A -0.2878
33 C A 0.0000
34 S A -0.5102
35 S A -0.4927
36 A A 0.0000
37 S A -0.3651
38 T A -0.2065
39 C A 0.0000
40 T A -0.6157
41 G A -0.9649
42 S A 0.0000
43 T A -0.4556
44 S A -0.2919
45 C A 0.0000
46 T A -0.3901
47 S A -0.5127
48 A A 0.0000
49 T A -0.2938
50 T A -0.1670
51 C A 0.0000
52 T A -0.5594
53 G A -0.9609
54 S A 0.0000
55 T A -0.4315
56 S A -0.3129
57 C A 0.0000
58 T A -0.4128
59 S A -0.5740
60 A A 0.0000
61 T A -0.2643
62 T A -0.1373
63 C A 0.0000
64 T A -0.5104
65 G A -0.9063
66 S A 0.0000
67 T A -0.4353
68 T A -0.3355
69 C A 0.0000
70 T A -0.4972
71 G A -0.7071
72 A A 0.0000
73 T A -0.2277
74 A A -0.0437
75 C A -0.2587
76 T A -0.3142
77 G A -0.7341
78 S A -0.5551
79 A A -0.3724
80 G A -0.9064
81 C A -0.8263
82 P A -1.1217
83 G A -1.4682
84 D A -2.1323
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 -0.03 2.3035 View CSV PDB
4.5 -0.0345 2.232 View CSV PDB
5.0 -0.0407 2.1309 View CSV PDB
5.5 -0.048 2.0141 View CSV PDB
6.0 -0.0556 2.0111 View CSV PDB
6.5 -0.0634 2.0111 View CSV PDB
7.0 -0.0712 2.0111 View CSV PDB
7.5 -0.0789 2.0111 View CSV PDB
8.0 -0.0866 2.0111 View CSV PDB
8.5 -0.094 2.0111 View CSV PDB
9.0 -0.1006 2.0111 View CSV PDB