Project name: 97b1f91c056d803

Status: done

Started: 2025-12-26 07:24:05
Chain sequence(s) A: HMNFAGKTYEVFVGEGKRWIIDSTHATRSAALEVAEELLKAANHDGVRVVAENERTGEEEIIFEESIDRDD
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.         (00:00:02)
[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                                          (00:01:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/97b1f91c056d803/tmp/folded.pdb                (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:50)
Show buried residues
Minimal score value
-4.4338
Maximal score value
1.3344
Average score
-1.5835
Total score value
-112.4315
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 -0.5397
2 M A 0.5262
3 N A -0.2286
4 F A 1.3344
5 A A -0.2550
6 G A -1.6625
7 K A -3.0857
8 T A -2.0709
9 Y A 0.0000
10 E A -0.6111
11 V A 0.0000
12 F A -0.1268
13 V A 0.0000
14 G A 0.0000
15 E A -3.2507
16 G A -2.9559
17 K A -3.2219
18 R A -2.9621
19 W A -1.0730
20 I A 0.1199
21 I A 0.9411
22 D A -0.3665
23 S A -0.2371
24 T A -0.2900
25 H A -0.7200
26 A A -0.8458
27 T A -1.2167
28 R A -2.2336
29 S A -1.4257
30 A A -1.1155
31 A A 0.0000
32 L A -1.5503
33 E A -2.6427
34 V A -1.7592
35 A A 0.0000
36 E A -3.0766
37 E A -3.1606
38 L A -2.0350
39 L A -2.1853
40 K A -2.6676
41 A A -1.7265
42 A A -1.2952
43 N A -1.8147
44 H A -1.6266
45 D A -2.8456
46 G A 0.0000
47 V A 0.0000
48 R A -0.7377
49 V A 0.0000
50 V A 0.0000
51 A A 0.0000
52 E A -3.5221
53 N A -4.1349
54 E A -4.1175
55 R A -3.5835
56 T A -2.9013
57 G A -3.4998
58 E A -4.4338
59 E A -3.9494
60 E A -2.2749
61 I A 0.3720
62 I A 0.1124
63 F A -0.4436
64 E A -1.8822
65 E A -2.5080
66 S A -1.9441
67 I A -1.7550
68 D A -3.5693
69 R A -4.1716
70 D A -4.0404
71 D A -3.4877
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 -1.0169 3.6812 View CSV PDB
4.5 -1.1887 3.6835 View CSV PDB
5.0 -1.4254 3.6905 View CSV PDB
5.5 -1.6893 3.7096 View CSV PDB
6.0 -1.9373 3.751 View CSV PDB
6.5 -2.1309 3.815 View CSV PDB
7.0 -2.2499 3.8849 View CSV PDB
7.5 -2.3068 3.9466 View CSV PDB
8.0 -2.3285 3.9997 View CSV PDB
8.5 -2.3298 4.0486 View CSV PDB
9.0 -2.3135 4.0955 View CSV PDB