Project name: 14r

Status: done

Started: 2026-05-10 14:14:25
Chain sequence(s) A: GLADAEAIIDNVLDNFDLNATEKANVKTSILRAYTLYTNGVIDKDSFVSALANIFYVDCNLSYDDAIATANSLADQLSAL
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                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/aad993704d53b7b/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:42)
Show buried residues
Minimal score value
-3.1727
Maximal score value
1.0791
Average score
-0.9356
Total score value
-74.8474
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 G A -0.0712
2 L A 0.7363
3 A A -0.4839
4 D A -1.4138
5 A A 0.0000
6 E A -1.3029
7 A A -1.1965
8 I A -1.1205
9 I A 0.0000
10 D A -2.2706
11 N A -2.3163
12 V A -1.5190
13 L A 0.0000
14 D A -3.1727
15 N A -2.6114
16 F A -2.1133
17 D A -2.7107
18 L A -2.2649
19 N A -1.9920
20 A A -1.3963
21 T A -1.4179
22 E A -2.6336
23 K A -2.4981
24 A A -1.4918
25 N A -2.1007
26 V A 0.0000
27 K A -1.3852
28 T A -1.3200
29 S A -1.2368
30 I A 0.0000
31 L A -0.7529
32 R A -1.6263
33 A A 0.0000
34 Y A 0.0000
35 T A -0.2502
36 L A 0.0945
37 Y A -0.6221
38 T A -0.5827
39 N A -0.8688
40 G A -0.4554
41 V A 1.0791
42 I A -0.3027
43 D A -2.4422
44 K A -2.9983
45 D A -2.9561
46 S A -1.4995
47 F A 0.0000
48 V A -1.4772
49 S A -0.9498
50 A A -0.7670
51 L A 0.0000
52 A A 0.0000
53 N A -0.5581
54 I A -0.4465
55 F A 0.0000
56 Y A 0.1227
57 V A 0.6347
58 D A -1.5907
59 C A -1.2961
60 N A -1.1908
61 L A -0.5598
62 S A -0.3359
63 Y A 0.1765
64 D A -1.5622
65 D A -1.9939
66 A A 0.0000
67 I A -0.0031
68 A A -0.6559
69 T A -0.6535
70 A A 0.0000
71 N A -1.7807
72 S A -1.2226
73 L A 0.0000
74 A A 0.0000
75 D A -2.3721
76 Q A -1.3380
77 L A 0.0000
78 S A -0.5584
79 A A 0.0813
80 L A 0.9371
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 -0.0297 2.4109 View CSV PDB
4.5 -0.1759 2.2532 View CSV PDB
5.0 -0.3515 2.0682 View CSV PDB
5.5 -0.5383 1.8719 View CSV PDB
6.0 -0.7222 1.7086 View CSV PDB
6.5 -0.895 1.5759 View CSV PDB
7.0 -1.0545 1.4436 View CSV PDB
7.5 -1.2025 1.3132 View CSV PDB
8.0 -1.3384 1.1884 View CSV PDB
8.5 -1.4537 1.0778 View CSV PDB
9.0 -1.5355 0.9944 View CSV PDB