Project name: 958f5824ead8240

Status: done

Started: 2026-05-07 20:36:49
Chain sequence(s) A: LPAAARLLLAPARPRLRRLLAGLLGALGLRRLRAAAGGLAALALLAAGGPALLLAALALPGLGGLALLRALRARPALAGLPALLLLRRAAPARLAALAAAGAAGALRLPLGPAALAAALAALAARLGL
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/958f5824ead8240/tmp/folded.pdb                (00:01:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:28)
Show buried residues
Minimal score value
-3.2862
Maximal score value
1.4271
Average score
-0.5057
Total score value
-64.7238
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 0.7181
2 P A 0.1090
3 A A -0.6630
4 A A -0.9271
5 A A 0.0000
6 R A -2.1648
7 L A 0.0000
8 L A 0.0000
9 L A 0.0000
10 A A 0.0000
11 P A 0.0000
12 A A -1.3665
13 R A -3.0218
14 P A -2.7909
15 R A -3.2862
16 L A -2.3402
17 R A -2.9824
18 R A -3.0223
19 L A -1.1157
20 L A 0.0000
21 A A -1.6070
22 G A -0.9119
23 L A -0.2782
24 L A 0.0000
25 G A -0.6045
26 A A 0.0827
27 L A 0.6099
28 G A -0.4532
29 L A 0.0000
30 R A -2.9078
31 R A -3.2387
32 L A -2.0777
33 R A -2.1851
34 A A -0.8817
35 A A 0.0000
36 A A -0.1051
37 G A 0.0000
38 G A 0.0000
39 L A 1.4271
40 A A 0.8404
41 A A 0.0000
42 L A 0.8443
43 A A 0.6569
44 L A 0.2521
45 L A 0.0000
46 A A 0.0048
47 A A -0.0439
48 G A -0.3924
49 G A -0.7908
50 P A -0.9895
51 A A -0.4220
52 L A 0.0000
53 L A 0.0000
54 L A 0.0000
55 A A 0.0000
56 A A 0.0000
57 L A -0.0702
58 A A -0.0716
59 L A 0.0000
60 P A -0.1579
61 G A -0.1082
62 L A 0.4352
63 G A 0.2328
64 G A 0.0000
65 L A -0.0113
66 A A -0.3954
67 L A 0.0000
68 L A 0.0000
69 R A -1.9452
70 A A -1.0252
71 L A 0.0000
72 R A -1.3597
73 A A -1.0206
74 R A -1.2212
75 P A -0.6817
76 A A -0.3725
77 L A -0.3610
78 A A -0.8056
79 G A -0.5601
80 L A -0.1266
81 P A -0.0023
82 A A 0.0000
83 L A 0.0000
84 L A 0.0000
85 L A 0.0000
86 L A 0.0000
87 R A -3.2385
88 R A -3.2034
89 A A -1.8792
90 A A -1.0227
91 P A -0.5383
92 A A -0.3516
93 R A -0.9729
94 L A -0.0945
95 A A 0.0054
96 A A -0.0506
97 L A 0.0000
98 A A 0.0420
99 A A -0.1815
100 A A -0.4409
101 G A -0.5700
102 A A -0.2021
103 A A -0.3563
104 G A -0.0489
105 A A -0.4082
106 L A 0.0000
107 R A -2.7735
108 L A -1.8238
109 P A -0.9932
110 L A 0.0000
111 G A -0.3975
112 P A -0.0923
113 A A -0.0562
114 A A -0.3001
115 L A 0.0000
116 A A 0.2297
117 A A 0.0977
118 A A 0.0497
119 L A 0.0000
120 A A 0.2115
121 A A -0.1518
122 L A 0.0000
123 A A 0.2719
124 A A -0.2288
125 R A -1.2671
126 L A 0.2149
127 G A 0.1576
128 L A 1.2931
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 -0.419 3.0072 View CSV PDB
4.5 -0.419 3.0072 View CSV PDB
5.0 -0.419 3.0072 View CSV PDB
5.5 -0.419 3.0072 View CSV PDB
6.0 -0.419 3.0072 View CSV PDB
6.5 -0.419 3.0072 View CSV PDB
7.0 -0.419 3.0072 View CSV PDB
7.5 -0.419 3.0072 View CSV PDB
8.0 -0.419 3.0072 View CSV PDB
8.5 -0.419 3.0072 View CSV PDB
9.0 -0.419 3.0072 View CSV PDB