Project name: 4d100b0ba1c4c74

Status: done

Started: 2026-07-15 10:10:02
Chain sequence(s) A: MTAITILIIKNNKYQYVIKNMFKFSLHHPFHHGTIPVSNTIFTAVVTDVTHCTSPPFSENLRKLPVQLSALPAAMPHEISRCHTLTARLP
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4d100b0ba1c4c74/tmp/folded.pdb                (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:17)
Show buried residues
Minimal score value
-3.0505
Maximal score value
0.8442
Average score
-0.7809
Total score value
-70.2821
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 0.8442
2 T A 0.2386
3 A A 0.1037
4 I A 0.0000
5 T A 0.0000
6 I A 0.0000
7 L A 0.0000
8 I A 0.0000
9 I A 0.0000
10 K A -1.3415
11 N A -2.3598
12 N A -2.6420
13 K A -2.6184
14 Y A -1.2226
15 Q A -1.6587
16 Y A -1.1964
17 V A 0.0000
18 I A 0.0000
19 K A -2.1528
20 N A -1.9871
21 M A 0.0000
22 F A -1.2580
23 K A -2.3402
24 F A -1.2768
25 S A -1.1248
26 L A -0.7648
27 H A -1.4556
28 H A -1.1649
29 P A -1.1166
30 F A -0.4998
31 H A -1.2833
32 H A -1.0991
33 G A -0.9926
34 T A -0.2933
35 I A 0.3662
36 P A 0.0960
37 V A 0.6174
38 S A -0.3115
39 N A -1.2164
40 T A -0.6871
41 I A -0.1546
42 F A 0.0976
43 T A 0.0000
44 A A 0.0000
45 V A 0.0000
46 V A 0.0000
47 T A 0.0000
48 D A -0.0736
49 V A -0.1520
50 T A -0.2829
51 H A -0.6883
52 C A 0.1660
53 T A -0.1582
54 S A -0.5201
55 P A -0.8336
56 P A -0.8289
57 F A 0.0000
58 S A -1.5762
59 E A -3.0235
60 N A 0.0000
61 L A -1.6797
62 R A -3.0505
63 K A -2.8338
64 L A 0.0000
65 P A -1.2189
66 V A -0.1026
67 Q A -0.0844
68 L A 0.0000
69 S A -0.3584
70 A A 0.0117
71 L A 0.2085
72 P A -0.2131
73 A A -1.0269
74 A A -1.3730
75 M A 0.0000
76 P A -1.4697
77 H A -2.3734
78 E A -2.7088
79 I A -1.6607
80 S A -2.1420
81 R A -2.8802
82 C A 0.0000
83 H A -1.6783
84 T A -0.9653
85 L A 0.0000
86 T A 0.0000
87 A A -1.0599
88 R A -1.3241
89 L A -0.0614
90 P A -0.4109
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 -0.9017 2.3068 View CSV PDB
4.5 -0.916 2.2467 View CSV PDB
5.0 -0.9268 2.1476 View CSV PDB
5.5 -0.9165 2.1324 View CSV PDB
6.0 -0.8708 2.1486 View CSV PDB
6.5 -0.7941 2.1752 View CSV PDB
7.0 -0.7068 2.2072 View CSV PDB
7.5 -0.6238 2.2263 View CSV PDB
8.0 -0.5474 2.2345 View CSV PDB
8.5 -0.4747 2.2373 View CSV PDB
9.0 -0.4046 2.2383 View CSV PDB