Project name: 5854cdfcd49639a

Status: done

Started: 2026-03-12 03:06:10
Chain sequence(s) A: MAPKMKAAMKAKAMKARSVAMSKGALCQAIADATENKKSAIVKFMDALAEVMTAEVKKTGKMTIPGVTMIKTRKKPATKAGKREMFGKVVLVKAQPAKTVVKAFPVKALKDEFVK
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 partially or entirely disordered. Average 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                                          (00:03:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5854cdfcd49639a/tmp/folded.pdb                (00:03:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:18)
Show buried residues
Minimal score value
-3.3675
Maximal score value
1.3621
Average score
-1.0278
Total score value
-118.2018
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 0.8197
2 A A 0.1563
3 P A -0.7440
4 K A -1.6226
5 M A -0.6281
6 K A -1.4929
7 A A -0.6313
8 A A -0.1782
9 M A -0.1916
10 K A -1.5980
11 A A -1.0925
12 K A -1.9036
13 A A -0.9723
14 M A -0.4986
15 K A -1.9291
16 A A -1.0939
17 R A -1.6534
18 S A -0.3064
19 V A 1.3621
20 A A 0.9393
21 M A 1.0929
22 S A -0.2797
23 K A -1.4968
24 G A -1.1292
25 A A -0.4493
26 L A -0.1819
27 C A 0.0000
28 Q A -1.5894
29 A A -0.8668
30 I A -0.8441
31 A A 0.0000
32 D A -2.8668
33 A A -1.3497
34 T A -1.9122
35 E A -3.1314
36 N A -2.9334
37 K A -3.1841
38 K A -2.7195
39 S A -1.4590
40 A A -1.1998
41 I A 0.0000
42 V A -0.7516
43 K A -1.2876
44 F A 0.2417
45 M A -0.3329
46 D A -1.6396
47 A A -0.5283
48 L A 0.3308
49 A A -0.6795
50 E A -1.1906
51 V A 0.4343
52 M A -0.5129
53 T A -0.9748
54 A A -1.3278
55 E A -2.2508
56 V A 0.0000
57 K A -2.8194
58 K A -3.1437
59 T A -2.1926
60 G A -2.3660
61 K A -2.3214
62 M A -1.1475
63 T A 0.1916
64 I A 0.7001
65 P A 0.1846
66 G A 0.0905
67 V A 1.1905
68 T A 0.8431
69 M A 0.4471
70 I A 0.0750
71 K A -1.2326
72 T A -1.7216
73 R A -3.1855
74 K A -3.3675
75 K A -3.0110
76 P A -2.1435
77 A A -1.7255
78 T A -1.9215
79 K A -2.5345
80 A A -1.9453
81 G A -1.6104
82 K A -2.5139
83 R A -2.7075
84 E A -2.3626
85 M A -0.4232
86 F A 0.9343
87 G A -0.6921
88 K A -1.5139
89 V A -0.7792
90 V A -0.0668
91 L A 0.2530
92 V A -1.0416
93 K A -1.9995
94 A A -1.8881
95 Q A -2.3603
96 P A -1.8682
97 A A -1.8967
98 K A -2.8452
99 T A -2.2319
100 V A -0.8989
101 V A 0.1512
102 K A -0.2773
103 A A 0.5187
104 F A 0.8039
105 P A 0.3550
106 V A -0.2077
107 K A -2.0348
108 A A -1.1946
109 L A -0.5403
110 K A -1.4253
111 D A -1.6323
112 E A -1.6435
113 F A 0.8906
114 V A 0.8729
115 K A -1.0401
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 -1.2552 2.9084 View CSV PDB
4.5 -1.313 2.7936 View CSV PDB
5.0 -1.3776 2.7044 View CSV PDB
5.5 -1.4168 2.6143 View CSV PDB
6.0 -1.3894 2.5906 View CSV PDB
6.5 -1.2692 2.5921 View CSV PDB
7.0 -1.0661 2.7179 View CSV PDB
7.5 -0.8117 2.8607 View CSV PDB
8.0 -0.5325 3.0102 View CSV PDB
8.5 -0.2413 3.1616 View CSV PDB
9.0 0.057 3.3119 View CSV PDB