Project name: 4a962271a64577a

Status: done

Started: 2025-10-25 23:49:53
Chain sequence(s) A: SASIGDTVTITCRASQSISGNLNWYQLKPGKAPELLIYAASSLQSGVPSRFSGTASGTDFALIISSLQPEDFATYYCQQSYRAPPTFGQGTKLEIK
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                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4a962271a64577a/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:44)
Show buried residues
Minimal score value
-2.3571
Maximal score value
1.4541
Average score
-0.5756
Total score value
-55.2533
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 -1.1769
2 A A 0.0000
3 S A -0.2095
4 I A 0.3601
5 G A -0.4747
6 D A -0.7208
7 T A -0.3319
8 V A 0.0449
9 T A 0.0590
10 I A 0.0000
11 T A -0.4861
12 C A -0.9788
13 R A -2.3571
14 A A -1.4571
15 S A -1.2771
16 Q A -1.6777
17 S A -1.2574
18 I A 0.0000
19 S A -0.6937
20 G A -0.5257
21 N A -0.7725
22 L A 0.0000
23 N A 0.2882
24 W A 0.0000
25 Y A -0.0345
26 Q A -0.8860
27 L A -1.0021
28 K A -1.6699
29 P A -1.1104
30 G A -1.4766
31 K A -2.3512
32 A A -1.4667
33 P A -1.4200
34 E A -1.9622
35 L A -0.4570
36 L A 0.0000
37 I A 0.0000
38 Y A 0.4958
39 A A 0.0114
40 A A 0.0000
41 S A -0.1355
42 S A 0.1451
43 L A 0.2668
44 Q A -0.3015
45 S A -0.4181
46 G A -0.5366
47 V A -0.4125
48 P A -0.3957
49 S A -0.4800
50 R A -0.5525
51 F A 0.0000
52 S A -0.1205
53 G A 0.0341
54 T A -0.2341
55 A A -0.7289
56 S A -0.8970
57 G A -1.2261
58 T A -1.5471
59 D A -1.6447
60 F A 0.0000
61 A A -0.3796
62 L A 0.0000
63 I A 0.2601
64 I A 0.0000
65 S A -0.4756
66 S A -0.5778
67 L A 0.0000
68 Q A -1.1253
69 P A -1.0119
70 E A -1.9535
71 D A 0.0000
72 F A -0.7965
73 A A 0.0000
74 T A -1.0918
75 Y A 0.0000
76 Y A 0.0202
77 C A 0.0000
78 Q A 0.0000
79 Q A -0.2733
80 S A -0.6133
81 Y A -0.8635
82 R A -1.8619
83 A A -1.0531
84 P A -0.6719
85 P A -0.4066
86 T A 0.2791
87 F A 1.4541
88 G A -0.0565
89 Q A -1.0219
90 G A -0.7353
91 T A -1.3428
92 K A -2.0707
93 L A 0.0000
94 E A -1.6095
95 I A 0.0859
96 K A -1.2014
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 -0.3223 4.6224 View CSV PDB
4.5 -0.3535 4.6224 View CSV PDB
5.0 -0.3953 4.6224 View CSV PDB
5.5 -0.4396 4.6224 View CSV PDB
6.0 -0.4753 4.6224 View CSV PDB
6.5 -0.4922 4.6224 View CSV PDB
7.0 -0.4861 4.6224 View CSV PDB
7.5 -0.462 4.6224 View CSV PDB
8.0 -0.4277 4.6224 View CSV PDB
8.5 -0.388 4.6224 View CSV PDB
9.0 -0.3449 4.6223 View CSV PDB