Project name: 334

Status: done

Started: 2026-05-09 18:06:21
Chain sequence(s) A: SAIANNIKQIIALSHQGNEGDVGVISPDLLAQRQNLLAECINAGVGDLINTLTTMFQNKEIDKADIAVLLYTLDKMFENEQIDESTYSTLRSALLGLLNA
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                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7d4f37649c4d70e/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:18)
Show buried residues
Minimal score value
-4.1136
Maximal score value
1.8573
Average score
-1.1916
Total score value
-119.1566
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 -0.5471
2 A A -0.8054
3 I A 0.0000
4 A A -1.2427
5 N A -1.8284
6 N A -1.6516
7 I A 0.0000
8 K A -1.8658
9 Q A -1.4558
10 I A 0.0000
11 I A -0.7351
12 A A -0.8519
13 L A -0.9615
14 S A -0.4426
15 H A -1.4261
16 Q A -1.5301
17 G A -1.3192
18 N A -2.0386
19 E A -2.6938
20 G A -2.0780
21 D A -2.0426
22 V A -0.4001
23 G A -0.3891
24 V A 1.2301
25 I A 1.8573
26 S A 0.5014
27 P A -0.5058
28 D A -1.6344
29 L A -0.7576
30 L A -0.4242
31 A A -1.2453
32 Q A -1.5141
33 R A 0.0000
34 Q A -1.5521
35 N A -2.0503
36 L A -1.6842
37 L A 0.0000
38 A A -1.7602
39 E A -2.5011
40 C A 0.0000
41 I A -1.2232
42 N A -1.8765
43 A A -1.3307
44 G A -1.3021
45 V A -0.6611
46 G A -1.3566
47 D A -2.3519
48 L A 0.0000
49 I A -0.9271
50 N A -1.8306
51 T A -1.1961
52 L A 0.0000
53 T A -1.2223
54 T A -1.5661
55 M A 0.0000
56 F A -2.5809
57 Q A -2.7991
58 N A -3.3750
59 K A -4.0810
60 E A -3.7209
61 I A 0.0000
62 D A -3.3497
63 K A -2.1340
64 A A -0.9932
65 D A -1.2083
66 I A 0.0000
67 A A -0.0507
68 V A 0.1960
69 L A 0.0000
70 L A 0.0000
71 Y A 0.3527
72 T A 0.0000
73 L A 0.0000
74 D A -1.2092
75 K A -1.8136
76 M A 0.0000
77 F A -2.7655
78 E A -3.4434
79 N A -3.4142
80 E A -4.1136
81 Q A -3.3332
82 I A -2.5873
83 D A -3.3694
84 E A -3.0224
85 S A -1.7201
86 T A -1.0851
87 Y A -1.3800
88 S A -1.1879
89 T A -0.6278
90 L A 0.0000
91 R A -0.6869
92 S A -0.4202
93 A A -0.2930
94 L A 0.0000
95 L A -0.1620
96 G A -0.5084
97 L A -0.6318
98 L A -0.6377
99 N A -1.1519
100 A A -0.6576
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 -0.5355 3.2445 View CSV PDB
4.5 -0.6453 3.1956 View CSV PDB
5.0 -0.7802 3.1514 View CSV PDB
5.5 -0.9199 3.1176 View CSV PDB
6.0 -1.046 3.0912 View CSV PDB
6.5 -1.1478 3.0607 View CSV PDB
7.0 -1.2208 3.0202 View CSV PDB
7.5 -1.268 2.9748 View CSV PDB
8.0 -1.2961 2.9335 View CSV PDB
8.5 -1.3067 2.9046 View CSV PDB
9.0 -1.2986 2.8899 View CSV PDB