Project name: 1cfd7184a60c223

Status: done

Started: 2025-12-26 14:02:35
Chain sequence(s) A: HMVQQFPIGTVLEATDPLNFRSSPQIAENRIQVLAEGTTVTVRGTNDGSWVPVSYRGTNGWAHGAYLKAT
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1cfd7184a60c223/tmp/folded.pdb                (00:01:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:39)
Show buried residues
Minimal score value
-2.5949
Maximal score value
1.401
Average score
-0.6272
Total score value
-43.905
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 H A -0.2932
2 M A 0.4910
3 V A 0.3364
4 Q A -1.4206
5 Q A -1.5374
6 F A -0.6447
7 P A 0.2579
8 I A 1.4010
9 G A 0.4756
10 T A 0.7271
11 V A 0.7897
12 L A 0.0000
13 E A -1.2007
14 A A 0.0000
15 T A -1.6597
16 D A -2.1940
17 P A -1.4407
18 L A 0.0000
19 N A -0.8059
20 F A 0.0000
21 R A -1.3385
22 S A -1.1046
23 S A -0.8101
24 P A -0.6241
25 Q A -0.9294
26 I A -0.3848
27 A A -1.1303
28 E A -2.2236
29 N A -1.9273
30 R A -2.0557
31 I A -0.2180
32 Q A -0.3503
33 V A -0.1584
34 L A 0.0000
35 A A -1.3341
36 E A -2.5949
37 G A -1.9175
38 T A -1.0572
39 T A -0.6757
40 V A 0.0000
41 T A -0.0802
42 V A 0.0000
43 R A -0.4540
44 G A 0.0361
45 T A -0.3583
46 N A 0.0000
47 D A -1.8800
48 G A 0.0000
49 S A -0.4682
50 W A -0.5259
51 V A 0.0000
52 P A 0.0000
53 V A 0.0000
54 S A -1.1796
55 Y A -1.1864
56 R A -2.1996
57 G A -1.6404
58 T A -1.2828
59 N A -1.8147
60 G A 0.0000
61 W A -0.6022
62 A A 0.0000
63 H A -0.1579
64 G A 0.0000
65 A A -0.0404
66 Y A -0.4731
67 L A 0.0000
68 K A -1.3399
69 A A -0.4559
70 T A -0.2489
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.2534 3.3259 View CSV PDB
4.5 -0.3163 3.3259 View CSV PDB
5.0 -0.3898 3.3259 View CSV PDB
5.5 -0.4631 3.3259 View CSV PDB
6.0 -0.5268 3.3259 View CSV PDB
6.5 -0.5745 3.3259 View CSV PDB
7.0 -0.6053 3.3259 View CSV PDB
7.5 -0.6241 3.3259 View CSV PDB
8.0 -0.6343 3.3259 View CSV PDB
8.5 -0.6362 3.3259 View CSV PDB
9.0 -0.6307 3.3259 View CSV PDB