Project name: ca5ad9716e81372

Status: done

Started: 2025-10-26 00:18:21
Chain sequence(s) A: LSLSPGERATLSCRASQSVTSSYLAWYQHRPGQPPRLLIYHASSRATGVPDRFSGSGSGTDFTLTVSRLEPEDFAVYYCQQYGSSPQTFGQGTKVEIK
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                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ca5ad9716e81372/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)
Show buried residues
Minimal score value
-3.5672
Maximal score value
1.0726
Average score
-0.8293
Total score value
-81.2762
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 L A 0.8135
2 S A -0.0618
3 L A -0.5209
4 S A -1.2692
5 P A -1.8516
6 G A -2.2619
7 E A -3.0209
8 R A -3.3323
9 A A 0.0000
10 T A -0.5337
11 L A 0.0000
12 S A -0.8963
13 C A -1.2464
14 R A -2.5561
15 A A -1.5819
16 S A -1.3868
17 Q A -1.7707
18 S A -1.2828
19 V A -0.6838
20 T A -0.2710
21 S A -0.4181
22 S A -0.0910
23 Y A 0.3830
24 L A 0.0000
25 A A 0.0000
26 W A 0.0000
27 Y A 0.0537
28 Q A 0.0000
29 H A -1.4890
30 R A -2.0456
31 P A -1.3580
32 G A -1.4987
33 Q A -2.2093
34 P A -1.6761
35 P A -1.5621
36 R A -1.7921
37 L A -0.4748
38 L A 0.0000
39 I A 0.0000
40 Y A -0.0949
41 H A -0.6715
42 A A 0.0000
43 S A -0.7875
44 S A -0.8229
45 R A -1.4205
46 A A 0.0000
47 T A -0.4614
48 G A -0.7722
49 V A -0.9486
50 P A -1.2571
51 D A -2.3626
52 R A -2.0124
53 F A 0.0000
54 S A -0.8523
55 G A 0.0000
56 S A -0.6458
57 G A -1.0659
58 S A -1.0651
59 G A -1.1452
60 T A -1.6987
61 D A -2.1267
62 F A 0.0000
63 T A -0.7536
64 L A 0.0000
65 T A -0.7973
66 V A 0.0000
67 S A -2.4747
68 R A -3.5672
69 L A 0.0000
70 E A -2.7485
71 P A -1.5857
72 E A -2.3663
73 D A 0.0000
74 F A -0.8619
75 A A 0.0000
76 V A -0.6120
77 Y A 0.0000
78 Y A 0.1299
79 C A 0.0000
80 Q A 0.0000
81 Q A 0.0450
82 Y A -0.0955
83 G A -0.3312
84 S A -0.6501
85 S A -0.9214
86 P A -0.8933
87 Q A -1.0161
88 T A -0.1269
89 F A 1.0726
90 G A -0.1909
91 Q A -0.9605
92 G A -0.5923
93 T A -0.6689
94 K A -0.8964
95 V A 0.0000
96 E A -0.8565
97 I A 0.4874
98 K A -0.9399
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 -0.814 3.5777 View CSV PDB
4.5 -0.8619 3.5777 View CSV PDB
5.0 -0.9177 3.5777 View CSV PDB
5.5 -0.9724 3.5777 View CSV PDB
6.0 -1.019 3.5777 View CSV PDB
6.5 -1.0515 3.5777 View CSV PDB
7.0 -1.0677 3.5777 View CSV PDB
7.5 -1.0711 3.5777 View CSV PDB
8.0 -1.0663 3.5777 View CSV PDB
8.5 -1.0545 3.5777 View CSV PDB
9.0 -1.0364 3.5775 View CSV PDB