Project name: 4a93adbf4b691f8

Status: done

Started: 2025-11-13 05:07:37
Chain sequence(s) A: MTILSTFTSFSNPPKLNKSSFSSSTGSSLSMGSNSFAWGGGWGGFGGPKGGSFNVDIAGNLIWGVYGFIRGGVGLVKWRGLQKGCKQP
B: QQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQ
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]                                                (00:00:01)
[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 all 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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4a93adbf4b691f8/tmp/folded.pdb                (00:02:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:46)
Show buried residues
Minimal score value
-3.6845
Maximal score value
1.6499
Average score
-1.1654
Total score value
-156.1673
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 0.9157
2 T A 0.3079
3 I A 0.0000
4 L A 0.2475
5 S A 0.3271
6 T A 0.0304
7 F A 0.0000
8 T A 0.7114
9 S A 0.4792
10 F A 0.5752
11 S A -0.4740
12 N A -1.4405
13 P A 0.0000
14 P A -1.5539
15 K A -2.8915
16 L A -2.2533
17 N A -2.6064
18 K A -3.0026
19 S A -1.6257
20 S A 0.0000
21 F A -0.8875
22 S A -0.6453
23 S A -0.6585
24 S A -0.4639
25 T A -0.3640
26 G A -1.0105
27 S A -1.0454
28 S A -0.5817
29 L A 0.0000
30 S A -0.3413
31 M A 0.0000
32 G A -0.7669
33 S A -0.7654
34 N A -1.3570
35 S A -1.1624
36 F A -0.7898
37 A A -0.6034
38 W A 0.1977
39 G A 0.0000
40 G A -0.7637
41 G A -0.8171
42 W A -0.8709
43 G A 0.0000
44 G A 0.0000
45 F A 0.0000
46 G A -1.3338
47 G A 0.0000
48 P A -1.3651
49 K A -2.2961
50 G A -1.4854
51 G A -0.7087
52 S A 0.0764
53 F A 0.0000
54 N A 0.0000
55 V A 0.5889
56 D A 0.0000
57 I A 1.0331
58 A A 0.5269
59 G A -0.3434
60 N A -0.5874
61 L A 1.1354
62 I A 0.7289
63 W A 0.3561
64 G A -0.1188
65 V A 0.0000
66 Y A 0.0000
67 G A 0.0000
68 F A 0.5975
69 I A 0.0300
70 R A -1.2640
71 G A -0.4890
72 G A 0.3007
73 V A 1.6499
74 G A 0.0000
75 L A 0.8989
76 V A 1.2676
77 K A -0.4771
78 W A 0.0532
79 R A -0.8746
80 G A -1.2498
81 L A -1.2849
82 Q A -1.7840
83 K A -1.6217
84 G A -1.4966
85 C A -1.5963
86 K A -1.9490
87 Q A -2.0332
88 P A -1.8042
1 Q B -3.0168
2 Q B -2.6763
3 Q B -2.8425
4 Q B -2.7240
5 Q B 0.0000
6 Q B -3.3056
7 Q B -2.9635
8 Q B 0.0000
9 Q B -2.8271
10 Q B -2.7806
11 Q B -2.5708
12 Q B -2.3362
13 Q B -2.6521
14 Q B -2.7545
15 Q B -2.6671
16 Q B 0.0000
17 Q B -2.5536
18 Q B -2.4093
19 Q B -2.4231
20 Q B 0.0000
21 Q B -2.5118
22 Q B -2.6355
23 Q B -2.7405
24 Q B -2.9321
25 Q B -2.8665
26 Q B -2.7797
27 Q B -2.9915
28 Q B -2.8928
29 Q B -3.0724
30 Q B -2.9277
31 Q B -2.6527
32 Q B -2.2790
33 Q B -2.1226
34 Q B -1.9694
35 Q B -2.4039
36 Q B -1.9957
37 Q B -2.9060
38 Q B -2.9881
39 Q B -3.3616
40 Q B -3.6845
41 Q B -3.2953
42 Q B -2.2123
43 Q B -2.4544
44 Q B -2.5140
45 Q B -2.4418
46 Q B -2.1623
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 -0.893 2.2267 View CSV PDB
4.5 -0.8905 2.2267 View CSV PDB
5.0 -0.8838 2.2267 View CSV PDB
5.5 -0.8686 2.2267 View CSV PDB
6.0 -0.8413 2.2267 View CSV PDB
6.5 -0.8015 2.2267 View CSV PDB
7.0 -0.7521 2.2267 View CSV PDB
7.5 -0.6977 2.2267 View CSV PDB
8.0 -0.6414 2.2267 View CSV PDB
8.5 -0.5849 2.2267 View CSV PDB
9.0 -0.5295 2.3277 View CSV PDB