Project name: 7750964b58b6dd0

Status: done

Started: 2025-10-26 00:16:17
Chain sequence(s) A: SSELTQDPAVSVALGQTVRITCQGDSLRSYYASWYQQKPGQAPLLVAYDKNNRPSGIPDRFTGSNSGNTASLTITGAQAEDEADYYCNSRDTSGNQWVFGGGTKLTVL
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                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7750964b58b6dd0/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)
Show buried residues
Minimal score value
-2.6687
Maximal score value
1.8062
Average score
-0.7279
Total score value
-78.6136
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 -1.1163
2 S A -1.2840
3 E A -2.0603
4 L A 0.0000
5 T A -1.1142
6 Q A -1.2017
7 D A -1.6396
8 P A -1.3860
9 A A -1.1021
10 V A -0.7352
11 S A -0.0795
12 V A 0.0000
13 A A 0.7293
14 L A 1.0651
15 G A -0.2331
16 Q A -0.7935
17 T A -1.0375
18 V A 0.0000
19 R A -1.8601
20 I A 0.0000
21 T A -0.9759
22 C A 0.0000
23 Q A -2.0159
24 G A 0.0000
25 D A -2.6169
26 S A 0.0000
27 L A 0.0000
28 R A -2.6687
29 S A -1.3534
30 Y A -0.8373
31 Y A -0.6557
32 A A 0.0000
33 S A -0.2363
34 W A 0.0000
35 Y A 0.7644
36 Q A -0.3811
37 Q A -1.1479
38 K A -1.5826
39 P A -1.3044
40 G A -1.3095
41 Q A -1.5703
42 A A -0.6098
43 P A -0.1871
44 L A 0.8976
45 L A 0.8331
46 V A 0.0000
47 A A 0.0000
48 Y A -1.2021
49 D A -2.2829
50 K A -2.0756
51 N A -2.2584
52 N A -2.4728
53 R A -2.1680
54 P A -0.7902
55 S A -0.9068
56 G A -0.8644
57 I A -0.6734
58 P A -1.3041
59 D A -2.2968
60 R A -1.2553
61 F A 0.0000
62 T A -1.3860
63 G A 0.0000
64 S A -1.0477
65 N A -1.3716
66 S A -1.1684
67 G A -1.8093
68 N A -2.2299
69 T A -1.3884
70 A A 0.0000
71 S A 0.0000
72 L A 0.0000
73 T A -0.8758
74 I A 0.0000
75 T A -1.0582
76 G A -0.6012
77 A A 0.0000
78 Q A -0.9147
79 A A -0.8054
80 E A -2.2578
81 D A 0.0000
82 E A -1.9138
83 A A 0.0000
84 D A -1.8272
85 Y A 0.0000
86 Y A 0.3331
87 C A 0.0000
88 N A 0.0000
89 S A 0.0000
90 R A -0.8060
91 D A 0.0000
92 T A -1.4084
93 S A -0.9925
94 G A -1.1979
95 N A -1.8937
96 Q A -1.5272
97 W A 0.5032
98 V A 0.6370
99 F A 1.8062
100 G A 0.0988
101 G A -0.7246
102 G A -0.7492
103 T A 0.0000
104 K A -2.2701
105 L A 0.0000
106 T A -0.3792
107 V A 0.3221
108 L A 1.6474
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 -0.2916 4.6903 View CSV PDB
4.5 -0.3592 4.6225 View CSV PDB
5.0 -0.4352 4.5436 View CSV PDB
5.5 -0.5106 4.4661 View CSV PDB
6.0 -0.5769 4.4024 View CSV PDB
6.5 -0.6274 4.3623 View CSV PDB
7.0 -0.663 4.3437 View CSV PDB
7.5 -0.689 4.3368 View CSV PDB
8.0 -0.7082 4.3344 View CSV PDB
8.5 -0.7184 4.3336 View CSV PDB
9.0 -0.7164 4.3333 View CSV PDB