Project name: ca4e181621b506c

Status: done

Started: 2026-05-27 12:21:00
Chain sequence(s) A: TTCCPSIVARSNFNVCRLPGTPEAICATYTGCIIIPGATCPGDYAN
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:00:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ca4e181621b506c/tmp/folded.pdb                (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:47)
Show buried residues
Minimal score value
-1.9885
Maximal score value
2.3201
Average score
0.2148
Total score value
9.8812
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 0.3656
2 T A 0.5653
3 C A 0.0000
4 C A 0.0000
5 P A -0.1020
6 S A 0.8891
7 I A 2.3201
8 V A 2.1100
9 A A 0.0000
10 R A 0.1576
11 S A 0.1549
12 N A -0.4126
13 F A 0.0000
14 N A -0.8720
15 V A 0.8930
16 C A 0.3749
17 R A -0.2257
18 L A 1.2639
19 P A 0.2127
20 G A -0.2933
21 T A -0.0491
22 P A -0.4944
23 E A -0.2853
24 A A 0.7222
25 I A 1.0709
26 C A 0.0000
27 A A 0.7842
28 T A 0.9913
29 Y A 1.2586
30 T A 0.3981
31 G A -0.0159
32 C A 0.0000
33 I A 1.2236
34 I A 1.6414
35 I A 0.9293
36 P A 0.0266
37 G A -0.1787
38 A A 0.0164
39 T A -0.0862
40 C A -0.0227
41 P A -0.8088
42 G A -1.3405
43 D A -1.9885
44 Y A -0.6744
45 A A -0.5730
46 N A -0.0654
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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 1.2955 3.3539 View CSV PDB
4.5 1.2674 3.3337 View CSV PDB
5.0 1.2307 3.3061 View CSV PDB
5.5 1.1905 3.2757 View CSV PDB
6.0 1.1505 3.2472 View CSV PDB
6.5 1.1134 3.2254 View CSV PDB
7.0 1.0808 3.2128 View CSV PDB
7.5 1.0518 3.2075 View CSV PDB
8.0 1.025 3.2055 View CSV PDB
8.5 1.0004 3.2049 View CSV PDB
9.0 0.9795 3.2047 View CSV PDB