Project name: f6ca9dfce397913

Status: done

Started: 2026-02-25 13:36:09
Chain sequence(s) A: MTILSTFTSFSNPPKLNKSSFSSSTGSSLSMGSNSFAWGGGWGGFGGPKGGSFNVDIAGNLIWGVYGFIRGGVGLVKWRGLQKGCKQP
B: QQQQQQQQQQQQQQQQQQQQQQQ
input PDB
Selected Chain(s) A,B
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:02:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f6ca9dfce397913/tmp/folded.pdb                (00:02:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:06)
Show buried residues
Minimal score value
-3.4256
Maximal score value
1.642
Average score
-1.1143
Total score value
-123.6831
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 -0.3027
2 T A 0.4193
3 I A 0.0000
4 L A 1.0794
5 S A 0.5022
6 T A 0.3118
7 F A -0.0538
8 T A -0.3010
9 S A -0.3933
10 F A 0.0000
11 S A -1.5816
12 N A -1.9217
13 P A -1.8585
14 P A -1.6472
15 K A -2.7406
16 L A 0.0000
17 N A -1.9953
18 K A -2.3889
19 S A -1.5820
20 S A -0.6616
21 F A 0.0000
22 S A -0.4603
23 S A -0.5649
24 S A -0.5724
25 T A -0.5517
26 G A -0.6921
27 S A -0.5019
28 S A -0.3738
29 L A 0.1788
30 S A -0.6190
31 M A -0.9107
32 G A -1.1299
33 S A -1.1708
34 N A -1.5477
35 S A -0.6754
36 F A 0.1041
37 A A -0.0905
38 W A -0.1891
39 G A -0.9790
40 G A -1.2119
41 G A -1.6224
42 W A 0.0000
43 G A -1.6449
44 G A -1.1975
45 F A -0.2688
46 G A -0.8388
47 G A -1.3171
48 P A -1.4848
49 K A -2.3824
50 G A -1.9428
51 G A -1.4625
52 S A -1.2683
53 F A 0.0000
54 N A -1.4508
55 V A 0.0000
56 D A -0.4810
57 I A 0.0000
58 A A 0.0000
59 G A -1.4615
60 N A -1.8640
61 L A -0.7404
62 I A 0.0000
63 W A 0.0000
64 G A 0.0000
65 V A -0.3118
66 Y A 0.0000
67 G A 0.5218
68 F A 1.2285
69 I A 1.6420
70 R A -0.4624
71 G A -0.7018
72 G A -0.3031
73 V A 0.5109
74 G A 0.7260
75 L A 0.4220
76 V A 0.4884
77 K A -1.2062
78 W A -0.8605
79 R A -1.1612
80 G A -1.0686
81 L A 0.0000
82 Q A -1.5566
83 K A -1.9894
84 G A -1.6606
85 C A -1.7640
86 K A -2.3522
87 Q A -2.0994
88 P A -0.9641
1 Q B -2.0377
2 Q B -3.0529
3 Q B -2.7893
4 Q B -3.1327
5 Q B -2.9674
6 Q B -2.7311
7 Q B -2.3442
8 Q B -2.2984
9 Q B -2.7263
10 Q B -2.9976
11 Q B -3.1710
12 Q B -2.8045
13 Q B -2.5845
14 Q B -2.3668
15 Q B -2.4569
16 Q B -2.1022
17 Q B -2.0420
18 Q B -2.6730
19 Q B -3.4256
20 Q B -3.2832
21 Q B -3.3339
22 Q B -2.9048
23 Q B -2.0331
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 -0.9912 2.6226 View CSV PDB
4.5 -0.991 2.6226 View CSV PDB
5.0 -0.9888 2.6226 View CSV PDB
5.5 -0.9801 2.6226 View CSV PDB
6.0 -0.9581 2.6226 View CSV PDB
6.5 -0.9185 2.6226 View CSV PDB
7.0 -0.8645 2.6226 View CSV PDB
7.5 -0.8029 2.6226 View CSV PDB
8.0 -0.7384 2.6226 View CSV PDB
8.5 -0.673 2.6226 View CSV PDB
9.0 -0.6077 2.6226 View CSV PDB