Project name: 2096

Status: done

Started: 2026-05-07 16:33:32
Chain sequence(s) A: ALLAQGNQLKAEGNELAKEGKIAEALAKYEQALAIADQLVAQEKFEEAATLYGNLAADVLALETVPADQPQEVSALFCQAHQAYFQEDYEKAALLFKEYLTGKIAELKAA
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                                          (00:02:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bd0ed9b7cb99b32/tmp/folded.pdb                (00:02:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:34)
Show buried residues
Minimal score value
-3.4866
Maximal score value
0.7608
Average score
-1.1021
Total score value
-121.2359
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 A A 0.2614
2 L A 0.2016
3 L A -0.0842
4 A A -0.3460
5 Q A -0.7975
6 G A 0.0000
7 N A -1.2354
8 Q A -1.6836
9 L A -1.7571
10 K A 0.0000
11 A A -1.7186
12 E A -2.5842
13 G A 0.0000
14 N A -2.3935
15 E A -3.4602
16 L A -2.9312
17 A A -2.6453
18 K A -3.4866
19 E A -3.4289
20 G A -2.4899
21 K A -2.3549
22 I A -0.7976
23 A A -0.9898
24 E A -2.1518
25 A A 0.0000
26 L A 0.0000
27 A A -1.5860
28 K A -1.9989
29 Y A 0.0000
30 E A -2.2389
31 Q A -1.7573
32 A A 0.0000
33 L A 0.0000
34 A A -0.9849
35 I A -0.4866
36 A A 0.0000
37 D A -1.1053
38 Q A -1.3328
39 L A 0.0000
40 V A -1.8633
41 A A -1.4960
42 Q A -2.4745
43 E A -3.3414
44 K A -2.9334
45 F A -2.7831
46 E A -2.7381
47 E A -1.8502
48 A A 0.0000
49 A A 0.0000
50 T A -0.8485
51 L A 0.0000
52 Y A 0.0000
53 G A -0.8890
54 N A -1.3931
55 L A 0.0000
56 A A 0.0000
57 A A -0.4285
58 D A -0.6786
59 V A 0.0000
60 L A 0.1792
61 A A 0.1089
62 L A 0.1480
63 E A -0.3936
64 T A 0.2918
65 V A 0.2529
66 P A -0.5268
67 A A -1.0589
68 D A -2.2888
69 Q A -2.2100
70 P A -1.7579
71 Q A -2.0195
72 E A -1.5736
73 V A 0.7608
74 S A 0.4654
75 A A 0.3602
76 L A 0.2479
77 F A 0.3477
78 C A 0.0331
79 Q A -1.4044
80 A A 0.0000
81 H A -1.0095
82 Q A -1.7309
83 A A 0.0000
84 Y A -1.3415
85 F A 0.2508
86 Q A -1.6280
87 E A -2.6979
88 D A -2.7745
89 Y A -2.5300
90 E A -3.1699
91 K A -2.7108
92 A A 0.0000
93 A A 0.0000
94 L A -0.7971
95 L A -0.9230
96 F A 0.0000
97 K A -1.3701
98 E A -1.7789
99 Y A -0.7250
100 L A 0.0000
101 T A -1.4257
102 G A -1.3575
103 K A -1.5351
104 I A 0.0000
105 A A -1.7000
106 E A -2.4561
107 L A -1.4834
108 K A -1.9828
109 A A -1.3118
110 A A -0.9279
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 -0.3231 2.9808 View CSV PDB
4.5 -0.4409 2.8967 View CSV PDB
5.0 -0.6012 2.7726 View CSV PDB
5.5 -0.7749 2.6266 View CSV PDB
6.0 -0.9281 2.4775 View CSV PDB
6.5 -1.0305 2.3331 View CSV PDB
7.0 -1.0689 2.2101 View CSV PDB
7.5 -1.0562 2.1245 View CSV PDB
8.0 -1.0153 2.0707 View CSV PDB
8.5 -0.9612 2.0366 View CSV PDB
9.0 -0.8991 2.0164 View CSV PDB