Project name: 575b71145d40782

Status: done

Started: 2026-02-06 08:03:23
Chain sequence(s) A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYLDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAEA
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 partially or entirely disordered. Average 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                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/575b71145d40782/tmp/folded.pdb                (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:16)
Show buried residues
Minimal score value
-4.07
Maximal score value
3.3867
Average score
0.0197
Total score value
1.754
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 M A 0.6133
2 R A -0.4794
3 F A 1.3856
4 P A 1.0391
5 S A 1.4608
6 I A 3.0185
7 F A 3.0279
8 T A 2.1207
9 A A 2.3794
10 V A 3.3162
11 L A 3.3867
12 F A 3.2062
13 A A 1.6147
14 A A 0.6913
15 S A 0.2279
16 S A 0.2063
17 A A 0.6816
18 L A 1.4941
19 A A 1.0480
20 A A 0.7066
21 P A 0.4843
22 V A 1.0152
23 N A -0.7450
24 T A -1.0795
25 T A -1.2309
26 T A -2.1436
27 E A -3.2664
28 D A -3.5846
29 E A -3.5612
30 T A -1.8849
31 A A -0.7741
32 Q A -0.5340
33 I A 1.1800
34 P A 0.0061
35 A A -0.0932
36 E A -0.9973
37 A A 0.3375
38 V A 1.4563
39 I A 2.0266
40 G A 1.6768
41 Y A 1.9536
42 L A 1.1069
43 D A -1.3141
44 L A -0.9527
45 E A -2.1216
46 G A -1.7378
47 D A -1.5631
48 F A 0.4987
49 D A 0.1137
50 V A 0.8361
51 A A 1.4669
52 V A 2.3844
53 L A 2.2408
54 P A 1.3381
55 F A 0.7261
56 S A -1.0633
57 N A -2.0684
58 S A -1.4351
59 T A -1.4807
60 N A -2.3607
61 N A -1.8294
62 G A 0.0536
63 L A 2.4051
64 L A 2.7433
65 F A 2.8971
66 I A 1.9308
67 N A 0.6951
68 T A 1.0704
69 T A 1.2653
70 I A 2.3702
71 A A 0.8957
72 S A 0.5757
73 I A 0.9841
74 A A -0.3804
75 A A -1.0295
76 K A -2.3989
77 E A -2.4638
78 E A -2.4780
79 G A -1.3884
80 V A 0.1523
81 S A -0.0829
82 L A -0.2785
83 E A -2.4681
84 K A -3.5676
85 R A -4.0700
86 E A -3.9006
87 A A -2.4130
88 E A -2.4995
89 A A -1.0375
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 1.4355 6.0095 View CSV PDB
4.5 1.3187 6.0095 View CSV PDB
5.0 1.1621 6.0095 View CSV PDB
5.5 0.9898 6.0095 View CSV PDB
6.0 0.828 6.0095 View CSV PDB
6.5 0.7 6.0095 View CSV PDB
7.0 0.6177 6.0095 View CSV PDB
7.5 0.5736 6.0095 View CSV PDB
8.0 0.5513 6.0095 View CSV PDB
8.5 0.5418 6.0095 View CSV PDB
9.0 0.5441 6.0095 View CSV PDB