Project name: d1985514edec3fa

Status: done

Started: 2026-03-12 02:57:50
Chain sequence(s) A: MAPKMKAAMKAKAMKARSVAMSKGALCQAIADATENKKSAIVKFMDALAEVVTAEVKKTGKMTIPGVTMIKTRKKPATKAGKREMFGKVVLVKAQPAKTVVKAFPVKALKDEFVK
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                                          (00:03:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d1985514edec3fa/tmp/folded.pdb                (00:03:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:31)
Show buried residues
Minimal score value
-3.4075
Maximal score value
1.405
Average score
-1.0281
Total score value
-118.236
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 0.8144
2 A A 0.1565
3 P A -0.7397
4 K A -1.6155
5 M A -0.6259
6 K A -1.4820
7 A A -0.6386
8 A A -0.1713
9 M A -0.2088
10 K A -1.6027
11 A A -1.0965
12 K A -1.9163
13 A A -0.9753
14 M A -0.5002
15 K A -1.9541
16 A A -1.1202
17 R A -1.7050
18 S A -0.3129
19 V A 1.4050
20 A A 0.9626
21 M A 1.1049
22 S A -0.2669
23 K A -1.4674
24 G A -0.9928
25 A A -0.3766
26 L A -0.1323
27 C A 0.0000
28 Q A -1.5272
29 A A -0.7781
30 I A -0.7245
31 A A 0.0000
32 D A -2.8409
33 A A -1.3308
34 T A -1.9222
35 E A -3.1825
36 N A -3.0666
37 K A -3.2100
38 K A -2.5946
39 S A -1.3771
40 A A -0.9984
41 I A 0.0000
42 V A -0.6970
43 K A -1.2167
44 F A 0.4081
45 M A -0.2692
46 D A -1.6360
47 A A -0.5435
48 L A 0.2344
49 A A -0.6489
50 E A -1.2715
51 V A 0.2531
52 V A 0.0000
53 T A -1.0423
54 A A -1.3773
55 E A -2.2774
56 V A 0.0000
57 K A -2.8304
58 K A -3.1672
59 T A -2.2415
60 G A -2.4288
61 K A -2.5551
62 M A -1.2368
63 T A 0.1288
64 I A 0.6810
65 P A 0.1862
66 G A 0.1140
67 V A 1.3279
68 T A 0.8510
69 M A 0.4119
70 I A 0.2002
71 K A -1.1996
72 T A -1.7225
73 R A -3.2048
74 K A -3.4075
75 K A -3.2009
76 P A -2.1919
77 A A -1.7422
78 T A -1.7517
79 K A -2.5323
80 A A -1.9445
81 G A -1.7988
82 K A -2.4981
83 R A -2.6675
84 E A -2.3024
85 M A -0.3568
86 F A 0.9718
87 G A -0.6454
88 K A -1.4281
89 V A -0.5952
90 V A -0.1710
91 L A 0.1710
92 V A -1.0849
93 K A -2.0210
94 A A -1.8714
95 Q A -2.4523
96 P A -1.8565
97 A A -1.9287
98 K A -2.8739
99 T A -2.0658
100 V A -0.9370
101 V A 0.1336
102 K A -0.2739
103 A A 0.5225
104 F A 0.7732
105 P A 0.4049
106 V A -0.2115
107 K A -2.0980
108 A A -1.2496
109 L A -0.5101
110 K A -1.5750
111 D A -2.0265
112 E A -1.6992
113 F A 0.8451
114 V A 0.6833
115 K A -0.9914
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 -1.2271 3.1749 View CSV PDB
4.5 -1.2896 2.9564 View CSV PDB
5.0 -1.3579 2.7022 View CSV PDB
5.5 -1.4021 2.6062 View CSV PDB
6.0 -1.3833 2.5977 View CSV PDB
6.5 -1.2726 2.6404 View CSV PDB
7.0 -1.0773 2.6951 View CSV PDB
7.5 -0.8303 2.7552 View CSV PDB
8.0 -0.559 2.8941 View CSV PDB
8.5 -0.2755 3.0457 View CSV PDB
9.0 0.0158 3.1988 View CSV PDB