Project name: d8cc77e50552f18

Status: done

Started: 2026-03-12 03:48:04
Chain sequence(s) A: MAPKMKAAMKAKAMKARSVAMSKGALCQAIADATENKKSAIVKFMDAHAEVVTAEVKKTGKMTIPGVTMIKTRKKPATKAGKREMFGKVVLVKAQPAKTVVKAFPVKALKDEFVK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d8cc77e50552f18/tmp/folded.pdb                (00:03:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:49)
Show buried residues
Minimal score value
-3.4599
Maximal score value
1.4357
Average score
-1.0209
Total score value
-117.4052
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 M A 0.8244
2 A A 0.1492
3 P A -0.7488
4 K A -1.6090
5 M A -0.6163
6 K A -1.4768
7 A A -0.6253
8 A A -0.1627
9 M A -0.1739
10 K A -1.5916
11 A A -1.1123
12 K A -1.9171
13 A A -0.9339
14 M A -0.4711
15 K A -1.9137
16 A A -1.1371
17 R A -1.7143
18 S A -0.3075
19 V A 1.4357
20 A A 0.8851
21 M A 1.1033
22 S A -0.2621
23 K A -1.4516
24 G A -0.9044
25 A A -0.2825
26 L A -0.1576
27 C A 0.0000
28 Q A -1.4555
29 A A -0.7957
30 I A -0.7679
31 A A 0.0000
32 D A -2.8187
33 A A -1.3615
34 T A -1.9143
35 E A -3.1567
36 N A -3.0008
37 K A -3.0713
38 K A -2.2812
39 S A -1.1789
40 A A -0.8144
41 I A 0.0000
42 V A -0.5585
43 K A -1.1309
44 F A 0.5163
45 M A -0.4035
46 D A -1.7697
47 A A -0.7770
48 H A -0.3871
49 A A -0.9247
50 E A -1.4277
51 V A 0.1219
52 V A 0.0000
53 T A -1.1289
54 A A -1.4253
55 E A -2.3223
56 V A 0.0000
57 K A -2.8780
58 K A -3.1949
59 T A -2.3174
60 G A -2.3530
61 K A -2.6909
62 M A -1.3262
63 T A -0.0099
64 I A 0.6244
65 P A 0.2256
66 G A 0.1791
67 V A 1.3486
68 T A 0.8222
69 M A 0.1409
70 I A 0.0285
71 K A -1.4670
72 T A -1.8521
73 R A -3.2920
74 K A -3.4599
75 K A -3.2668
76 P A -2.2810
77 A A -1.7831
78 T A -1.9511
79 K A -2.5086
80 A A -1.9078
81 G A -1.4779
82 K A -2.3000
83 R A -2.4749
84 E A -2.0327
85 M A -0.2214
86 F A 1.0605
87 G A -0.4993
88 K A -1.1178
89 V A 0.0448
90 V A 0.1272
91 L A 0.3086
92 V A -1.0177
93 K A -2.0138
94 A A -1.8371
95 Q A -2.3291
96 P A -1.8680
97 A A -1.9624
98 K A -2.8990
99 T A -2.0521
100 V A -0.8976
101 V A 0.0978
102 K A -0.4626
103 A A 0.3260
104 F A 0.5035
105 P A 0.1793
106 V A -0.3697
107 K A -2.1030
108 A A -1.1796
109 L A -0.5243
110 K A -1.5389
111 D A -1.5414
112 E A -1.5596
113 F A 0.8885
114 V A 0.8638
115 K A -0.9487
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.3024 2.969 View CSV PDB
4.5 -1.3562 2.9055 View CSV PDB
5.0 -1.4164 2.8171 View CSV PDB
5.5 -1.4527 2.7268 View CSV PDB
6.0 -1.4255 2.6662 View CSV PDB
6.5 -1.3064 2.6674 View CSV PDB
7.0 -1.1021 2.7389 View CSV PDB
7.5 -0.844 2.8592 View CSV PDB
8.0 -0.5603 3.0022 View CSV PDB
8.5 -0.2644 3.1535 View CSV PDB
9.0 0.0385 3.3066 View CSV PDB