Project name: d7e29ffc3455826

Status: done

Started: 2025-12-26 07:11:46
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]                                                (00:00:02)
[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 all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (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                                          (00:03:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d7e29ffc3455826/tmp/folded.pdb                (00:03:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:54)
Show buried residues
Minimal score value
-3.6742
Maximal score value
0.8282
Average score
-1.296
Total score value
-173.6617
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 0.6004
2 T A 0.5634
3 I A 0.7324
4 L A 0.3099
5 S A 0.0383
6 T A 0.0000
7 F A 0.0000
8 T A -1.1809
9 S A -0.6098
10 F A 0.0000
11 S A -1.9333
12 N A -1.9077
13 P A -1.6760
14 P A -1.7303
15 K A -2.9954
16 L A 0.0000
17 N A -2.5238
18 K A -2.4787
19 S A -1.5507
20 S A -0.4848
21 F A 0.0729
22 S A 0.0117
23 S A -0.2888
24 S A -0.5992
25 T A -0.5906
26 G A -0.5794
27 S A -0.3627
28 S A -0.0187
29 L A 0.4737
30 S A -0.5094
31 M A 0.0000
32 G A -1.4048
33 S A -1.7316
34 N A -2.4691
35 S A -1.3204
36 F A -0.3965
37 A A -0.1012
38 W A -0.0062
39 G A -0.6329
40 G A -0.8695
41 G A -1.5080
42 W A 0.0000
43 G A -2.0540
44 G A -1.4114
45 F A 0.0000
46 G A -0.7417
47 G A 0.0000
48 P A -1.2024
49 K A -3.0000
50 G A 0.0000
51 G A 0.0000
52 S A 0.0000
53 F A 0.0000
54 N A 0.0000
55 V A 0.0000
56 D A -0.5904
57 I A 0.0000
58 A A -0.8026
59 G A -1.6621
60 N A -1.8723
61 L A -0.7017
62 I A 0.0000
63 W A -0.4155
64 G A 0.0000
65 V A 0.0000
66 Y A 0.0000
67 G A 0.0000
68 F A 0.3411
69 I A 0.0293
70 R A -0.9705
71 G A -0.7642
72 G A -0.2981
73 V A 0.8020
74 G A 0.2852
75 L A 0.8282
76 V A 0.6261
77 K A 0.0903
78 W A -0.0794
79 R A -0.8137
80 G A -1.0704
81 L A -1.4843
82 Q A -2.3111
83 K A -3.1187
84 G A 0.0000
85 C A -1.7823
86 K A -2.9655
87 Q A -2.3653
88 P A -1.4500
1 Q B -2.1895
2 Q B -2.7540
3 Q B -3.1990
4 Q B -3.3323
5 Q B -3.1215
6 Q B -2.7712
7 Q B -2.2980
8 Q B -2.1454
9 Q B -2.4284
10 Q B -1.5905
11 Q B -0.9203
12 Q B 0.0000
13 Q B 0.0000
14 Q B 0.0000
15 Q B -0.6659
16 Q B -1.1622
17 Q B -1.2900
18 Q B -0.8876
19 Q B -1.6980
20 Q B -2.9322
21 Q B -2.8802
22 Q B -2.6313
23 Q B -3.2687
24 Q B -3.3600
25 Q B -3.4748
26 Q B -3.2795
27 Q B -2.8090
28 Q B -3.2442
29 Q B -3.3559
30 Q B -3.1074
31 Q B -2.9635
32 Q B -2.6552
33 Q B -2.0327
34 Q B -2.3557
35 Q B -2.5760
36 Q B -2.4070
37 Q B -2.2414
38 Q B -2.9079
39 Q B -2.9779
40 Q B -3.2681
41 Q B -3.2173
42 Q B -3.6742
43 Q B -3.5949
44 Q B -3.4218
45 Q B -3.3982
46 Q B -2.5898
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 -1.1143 1.4263 View CSV PDB
4.5 -1.1157 1.3699 View CSV PDB
5.0 -1.1151 1.2962 View CSV PDB
5.5 -1.1077 1.2143 View CSV PDB
6.0 -1.087 1.1561 View CSV PDB
6.5 -1.0502 1.1103 View CSV PDB
7.0 -1.001 1.1476 View CSV PDB
7.5 -0.9456 1.1923 View CSV PDB
8.0 -0.8878 1.24 View CSV PDB
8.5 -0.8291 1.2887 View CSV PDB
9.0 -0.7704 1.3558 View CSV PDB