Project name: 245

Status: done

Started: 2026-05-09 17:26:38
Chain sequence(s) A: SAVDRLVDFVIGELEKMLGVSLQGDDPDTPALCFGANTPFAEMGIDSLALVDLIGKVEEEFGISFTDEEAAEITTLASLLDLALAKLQAA
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                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6b9a84201edcd90/tmp/folded.pdb                (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)
Show buried residues
Minimal score value
-3.3106
Maximal score value
1.2887
Average score
-0.9397
Total score value
-84.5689
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 S A -0.9705
2 A A -0.9415
3 V A -0.6444
4 D A -2.5277
5 R A -2.7310
6 L A 0.0000
7 V A -0.8853
8 D A -2.2872
9 F A -1.3534
10 V A 0.0000
11 I A -0.5937
12 G A -0.9408
13 E A -1.1984
14 L A 0.0000
15 E A -0.8389
16 K A -1.6237
17 M A -0.5207
18 L A -0.1610
19 G A -0.3219
20 V A 0.6958
21 S A -0.3003
22 L A 0.1386
23 Q A -1.4934
24 G A -2.3365
25 D A -3.2501
26 D A -3.3106
27 P A -2.4514
28 D A -2.7579
29 T A -2.1577
30 P A -1.1158
31 A A -0.5518
32 L A 1.2841
33 C A 1.2887
34 F A 0.6803
35 G A -0.0200
36 A A -0.4149
37 N A -1.2606
38 T A -0.8904
39 P A -0.9849
40 F A 0.0000
41 A A -1.6074
42 E A -2.1131
43 M A 0.0000
44 G A -1.4114
45 I A 0.0000
46 D A -1.4614
47 S A -0.0838
48 L A 1.1201
49 A A 0.1310
50 L A 0.3898
51 V A 1.1224
52 D A -0.7500
53 L A 0.0000
54 I A 0.0000
55 G A -1.3944
56 K A -2.0512
57 V A 0.0000
58 E A -2.2707
59 E A -2.9935
60 E A -2.4123
61 F A -1.5471
62 G A -1.5697
63 I A 0.0000
64 S A -0.9258
65 F A -0.8890
66 T A -1.7733
67 D A -3.0143
68 E A -3.2772
69 E A -2.3224
70 A A -1.5714
71 A A -1.8258
72 E A -2.6141
73 I A 0.0000
74 T A -0.7307
75 T A -0.8356
76 L A -0.2553
77 A A -0.7457
78 S A -1.0404
79 L A 0.0000
80 L A -0.2065
81 D A -1.4479
82 L A -0.7551
83 A A 0.0000
84 L A -0.1377
85 A A -0.6434
86 K A -0.7478
87 L A -0.4052
88 Q A -0.9452
89 A A -0.4952
90 A A -0.3123
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 0.1216 3.3566 View CSV PDB
4.5 -0.035 3.3566 View CSV PDB
5.0 -0.2267 3.3566 View CSV PDB
5.5 -0.4342 3.3566 View CSV PDB
6.0 -0.6384 3.3566 View CSV PDB
6.5 -0.8224 3.3566 View CSV PDB
7.0 -0.9757 3.3566 View CSV PDB
7.5 -1.0996 3.3566 View CSV PDB
8.0 -1.1998 3.3566 View CSV PDB
8.5 -1.2745 3.3566 View CSV PDB
9.0 -1.3168 3.3566 View CSV PDB