Project name: dbda31790d8b07

Status: done

Started: 2026-07-09 08:08:26
Chain sequence(s) B: SYKWVKLKTLEIPASLPLEERLALVLEAADEALEKAKELNAKALQILVRDAPLEDSRRINETVLKHIKEKAPDLPVTIYTALGPEAERTVVEIYALIEE
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with B chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dbda31790d8b07/tmp/folded.pdb                 (00:01:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)
Show buried residues
Minimal score value
-4.0336
Maximal score value
1.3432
Average score
-1.2942
Total score value
-128.1221
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 -1.1148
2 Y B -0.9215
3 K B -1.0590
4 W B -0.2784
5 V B -0.1438
6 K B -1.5497
7 L B 0.0000
8 K B -1.2549
9 T B -0.8119
10 L B -0.7002
11 E B -1.9855
12 I B 0.0000
13 P B -1.5450
14 A B -1.6424
15 S B -0.6339
16 L B -0.5298
17 P B -0.9235
18 L B -1.6077
19 E B -2.1860
20 E B -1.8205
21 R B 0.0000
22 L B 0.0000
23 A B -1.0178
24 L B -0.8349
25 V B 0.0000
26 L B -0.9415
27 E B -2.1360
28 A B 0.0000
29 A B 0.0000
30 D B -2.7029
31 E B -3.3637
32 A B 0.0000
33 L B 0.0000
34 E B -4.0336
35 K B -3.5349
36 A B 0.0000
37 K B -3.8781
38 E B -3.4443
39 L B -2.1044
40 N B -2.9947
41 A B -2.0875
42 K B -2.2141
43 A B -0.9633
44 L B 0.0000
45 Q B 0.1599
46 I B 0.0000
47 L B 0.5381
48 V B 0.0000
49 R B -1.3927
50 D B -2.2792
51 A B 0.0000
52 P B 0.0000
53 L B -1.0134
54 E B -2.5042
55 D B -3.2846
56 S B 0.0000
57 R B -3.8345
58 R B -3.8578
59 I B 0.0000
60 N B -2.3682
61 E B -3.4318
62 T B -2.2153
63 V B 0.0000
64 L B -1.5631
65 K B -3.0406
66 H B -2.4044
67 I B 0.0000
68 K B -3.0411
69 E B -3.6775
70 K B -3.4168
71 A B 0.0000
72 P B -2.5967
73 D B -2.6618
74 L B 0.0000
75 P B -0.9547
76 V B -0.4755
77 T B 0.4567
78 I B 0.7408
79 Y B 1.3432
80 T B 0.2156
81 A B -0.0263
82 L B -0.3224
83 G B -1.5214
84 P B -1.4859
85 E B -2.5760
86 A B -2.5634
87 E B -3.1113
88 R B -3.0605
89 T B 0.0000
90 V B -1.3112
91 V B 0.0000
92 E B -0.6662
93 I B 0.0000
94 Y B -0.3870
95 A B 0.0000
96 L B -0.7983
97 I B -1.3702
98 E B -2.8127
99 E B -2.5895
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 -1.0021 1.6441 View CSV PDB
4.5 -1.1407 1.4933 View CSV PDB
5.0 -1.3254 1.489 View CSV PDB
5.5 -1.5215 1.4845 View CSV PDB
6.0 -1.6892 1.4805 View CSV PDB
6.5 -1.7936 1.4777 View CSV PDB
7.0 -1.8217 1.4762 View CSV PDB
7.5 -1.791 1.4756 View CSV PDB
8.0 -1.7282 1.4752 View CSV PDB
8.5 -1.6501 1.4746 View CSV PDB
9.0 -1.5623 1.473 View CSV PDB