Project name: b72966c73d185cf

Status: done

Started: 2025-10-25 23:54:02
Chain sequence(s) A: DIQMTQSPSSLSASVGDRVTITCQASQDISNYLNWYQQKPGKAPKVLIYDASNLKTGVPSRFNGSGSGTDFTFTISSLQPEDIATYYCQQYDNLYSFGQGTKLEIK
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 globular. Max 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                                          (00:01:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b72966c73d185cf/tmp/folded.pdb                (00:01:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:16)
Show buried residues
Minimal score value
-2.9534
Maximal score value
1.7833
Average score
-0.7651
Total score value
-81.0978
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 D A -1.9417
2 I A -1.5135
3 Q A -1.6978
4 M A 0.0000
5 T A -0.9518
6 Q A 0.0000
7 S A -0.5891
8 P A -0.6295
9 S A -0.9070
10 S A -1.0471
11 L A -0.8526
12 S A -1.1209
13 A A -1.0802
14 S A -0.7177
15 V A 0.1859
16 G A -0.7583
17 D A -1.6129
18 R A -2.3092
19 V A 0.0000
20 T A -0.7601
21 I A 0.0000
22 T A -0.6664
23 C A 0.0000
24 Q A -2.2179
25 A A 0.0000
26 S A -2.1518
27 Q A -2.9534
28 D A -2.8974
29 I A 0.0000
30 S A -1.3357
31 N A -1.0167
32 Y A -0.1200
33 L A 0.0000
34 N A 0.1980
35 W A 0.0000
36 Y A -0.0473
37 Q A 0.0000
38 Q A -1.5140
39 K A -1.9562
40 P A -1.3264
41 G A -1.6291
42 K A -2.4666
43 A A -1.4944
44 P A -1.3774
45 K A -1.5718
46 V A -0.2886
47 L A 0.0000
48 I A 0.0000
49 Y A -0.2579
50 D A -0.8804
51 A A 0.0000
52 S A -1.2780
53 N A -1.4872
54 L A -0.9223
55 K A -1.0186
56 T A -0.6868
57 G A -0.6163
58 V A -0.4677
59 P A -0.5734
60 S A -0.7885
61 R A -1.1420
62 F A 0.0000
63 N A -1.6205
64 G A 0.0000
65 S A -1.2760
66 G A -1.2903
67 S A -1.5022
68 G A -1.8709
69 T A -2.3957
70 D A -2.7002
71 F A 0.0000
72 T A -0.9352
73 F A 0.0000
74 T A -1.0290
75 I A 0.0000
76 S A -1.5644
77 S A -1.1601
78 L A 0.0000
79 Q A -0.8466
80 P A -1.0439
81 E A -2.0167
82 D A 0.0000
83 I A -1.0862
84 A A 0.0000
85 T A -1.0546
86 Y A 0.0000
87 Y A 0.0012
88 C A 0.0000
89 Q A 0.0000
90 Q A 0.0000
91 Y A 0.8357
92 D A -0.7484
93 N A -0.6343
94 L A 1.0754
95 Y A 1.7833
96 S A 0.9032
97 F A 1.3512
98 G A 0.0000
99 Q A -1.1136
100 G A 0.0000
101 T A 0.0000
102 K A -1.7965
103 L A 0.0000
104 E A -1.8097
105 I A -0.7248
106 K A -1.5723
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5894 3.2023 View CSV PDB
4.5 -0.6536 3.2023 View CSV PDB
5.0 -0.7268 3.2023 View CSV PDB
5.5 -0.7983 3.2023 View CSV PDB
6.0 -0.857 3.2023 View CSV PDB
6.5 -0.8939 3.2023 View CSV PDB
7.0 -0.9087 3.2023 View CSV PDB
7.5 -0.9087 3.2023 View CSV PDB
8.0 -0.8996 3.2023 View CSV PDB
8.5 -0.8808 3.2021 View CSV PDB
9.0 -0.8483 3.2015 View CSV PDB