Project name: 88rk1Ca

Status: done

Started: 2026-07-15 02:48:06
Chain sequence(s) B: SYKWVKLKTLEIPASLPLEERLALVLEAADEALEKAKELNAKALQILVRDARPPEDSRRINETVLKHIKEKAPDLPVTIYTALGPEAERTVVEIYALIEE
input PDB
Selected Chain(s) B
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 B 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                                          (00:03:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/76791d1e563271b/tmp/folded.pdb                (00:03:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:07)
Show buried residues
Minimal score value
-4.2187
Maximal score value
1.2511
Average score
-1.3657
Total score value
-136.5723
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 B -0.9516
2 Y B -0.7493
3 K B -0.8863
4 W B -0.2814
5 V B -0.0870
6 K B -1.2782
7 L B 0.0000
8 K B -1.3072
9 T B -0.7950
10 L B -0.9640
11 E B -2.1280
12 I B 0.0000
13 P B -1.5187
14 A B -2.0559
15 S B -0.7245
16 L B -0.7428
17 P B -0.9668
18 L B -1.1125
19 E B -2.2734
20 E B -1.7866
21 R B 0.0000
22 L B -0.9625
23 A B -0.8895
24 L B -0.7756
25 V B 0.0000
26 L B -0.9017
27 E B -2.1244
28 A B 0.0000
29 A B 0.0000
30 D B -2.9037
31 E B -3.5151
32 A B 0.0000
33 L B 0.0000
34 E B -4.2187
35 K B -3.8340
36 A B 0.0000
37 K B -3.9868
38 E B -3.5757
39 L B -2.2907
40 N B -3.0910
41 A B -2.0579
42 K B -2.2837
43 A B -0.9946
44 L B 0.0000
45 Q B 0.2282
46 I B 0.0000
47 L B 0.4335
48 V B 0.0000
49 R B -1.8297
50 D B -2.7845
51 A B 0.0000
52 R B -3.1712
53 P B -2.0262
54 P B -1.9829
55 E B -3.2061
56 D B -2.8101
57 S B 0.0000
58 R B -3.6516
59 R B -3.0906
60 I B 0.0000
61 N B -1.8718
62 E B -2.6539
63 T B -1.6873
64 V B 0.0000
65 L B -1.5932
66 K B -3.1596
67 H B -2.5100
68 I B 0.0000
69 K B -3.3152
70 E B -3.7830
71 K B -3.2797
72 A B 0.0000
73 P B -2.6314
74 D B -2.6416
75 L B -1.7895
76 P B -1.0512
77 V B -0.3590
78 T B 0.4999
79 I B 0.8852
80 Y B 1.2511
81 T B 0.0666
82 A B -0.1246
83 L B -0.0929
84 G B -1.6074
85 P B -1.8434
86 E B -2.8837
87 A B -3.0361
88 E B -3.3495
89 R B -3.4462
90 T B 0.0000
91 V B 0.0000
92 V B 0.0000
93 E B 0.0000
94 I B 0.0000
95 Y B -0.2565
96 A B 0.0000
97 L B -0.8172
98 I B -1.3600
99 E B -2.7139
100 E B -2.5113
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 -1.0615 1.5654 View CSV PDB
4.5 -1.2042 1.4353 View CSV PDB
5.0 -1.391 1.4353 View CSV PDB
5.5 -1.5891 1.4353 View CSV PDB
6.0 -1.7574 1.4353 View CSV PDB
6.5 -1.859 1.4352 View CSV PDB
7.0 -1.882 1.4352 View CSV PDB
7.5 -1.8453 1.4352 View CSV PDB
8.0 -1.7757 1.435 View CSV PDB
8.5 -1.6885 1.4344 View CSV PDB
9.0 -1.5894 1.4325 View CSV PDB