Project name: 5a3e62e52771dfa

Status: done

Started: 2026-08-11 07:15:03
Chain sequence(s) A: MKYLLPTAAAGLLLLAAQPAMAEAAAKEAAAKALTEEEVVKLSDEVWKKYGPNSVVITFMYKVPGKPGEYGAMHLVFKRGKKPIVIIHEGGKVEEEVVDTDVTHNDRPAVHKFVWELYKSRKSGGGGSHHHHHHKLDYKDHDGDYKDHDI
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5a3e62e52771dfa/tmp/folded.pdb                (00:05:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:54)
Show buried residues
Minimal score value
-3.4816
Maximal score value
3.2999
Average score
-1.1918
Total score value
-178.77
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 1.1991
2 K A 0.0680
3 Y A 1.7687
4 L A 2.3059
5 L A 2.2048
6 P A 0.9382
7 T A 1.1794
8 A A 1.4782
9 A A 1.5859
10 A A 1.6707
11 G A 1.8616
12 L A 3.2000
13 L A 3.2999
14 L A 3.0569
15 L A 2.8722
16 A A 1.9263
17 A A 1.3665
18 Q A 0.0657
19 P A -0.4141
20 A A -0.2997
21 M A -0.0173
22 A A -1.0294
23 E A -2.3156
24 A A -1.6130
25 A A -1.3533
26 A A -1.8262
27 K A -3.2293
28 E A -3.3273
29 A A -2.1741
30 A A -2.3428
31 A A -2.0875
32 K A -2.5253
33 A A -1.6082
34 L A -1.4081
35 T A -1.7939
36 E A -2.5977
37 E A -2.9287
38 E A -2.4929
39 V A 0.0000
40 V A -0.9561
41 K A -2.7161
42 L A -1.9246
43 S A -1.5649
44 D A -2.9368
45 E A -3.4816
46 V A 0.0000
47 W A -1.9983
48 K A -3.2737
49 K A -3.0090
50 Y A -1.5668
51 G A -1.6693
52 P A -1.3050
53 N A -1.7088
54 S A 0.0000
55 V A 0.0456
56 V A 0.4048
57 I A 0.3497
58 T A 0.5881
59 F A 0.5538
60 M A 0.1719
61 Y A -0.3586
62 K A -1.8752
63 V A 0.0000
64 P A -2.0071
65 G A -1.7472
66 K A -1.9392
67 P A -1.4940
68 G A -1.5292
69 E A -1.7281
70 Y A -1.0983
71 G A 0.0000
72 A A 0.0000
73 M A 0.0000
74 H A 0.0000
75 L A 0.0000
76 V A 0.0000
77 F A 0.0000
78 K A -2.9370
79 R A -3.4340
80 G A -2.7485
81 K A -3.3946
82 K A -3.3210
83 P A 0.0000
84 I A 0.0000
85 V A 0.0000
86 I A 0.0000
87 I A 0.0000
88 H A -0.5695
89 E A -1.2609
90 G A -1.8372
91 G A -1.9085
92 K A -1.5903
93 V A -0.2551
94 E A -1.9373
95 E A -2.3056
96 E A -2.4291
97 V A -0.7589
98 V A -1.3969
99 D A -2.6964
100 T A -1.8299
101 D A -2.3994
102 V A 0.0000
103 T A -1.8925
104 H A -1.3103
105 N A -2.1406
106 D A -2.4155
107 R A -2.8586
108 P A -2.1063
109 A A -1.9595
110 V A 0.0000
111 H A -2.0992
112 K A -2.2317
113 F A -1.0794
114 V A 0.0000
115 W A -0.5008
116 E A -1.8894
117 L A -0.9904
118 Y A -1.3110
119 K A -2.2243
120 S A -1.8389
121 R A -2.3557
122 K A -2.9613
123 S A -1.9169
124 G A -2.0362
125 G A -1.7545
126 G A -1.4647
127 G A -1.3818
128 S A -1.4823
129 H A -2.3570
130 H A -2.4491
131 H A -2.9188
132 H A -2.7913
133 H A -2.8496
134 H A -2.7156
135 K A -2.3937
136 L A -0.5767
137 D A -1.5838
138 Y A -0.7461
139 K A -2.6205
140 D A -3.4592
141 H A -3.3339
142 D A -3.3739
143 G A -2.5942
144 D A -2.5053
145 Y A -1.2793
146 K A -2.9106
147 D A -3.1857
148 H A -2.4955
149 D A -1.9782
150 I A 0.6703
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 -1.0673 4.7582 View CSV PDB
4.5 -1.1795 4.7582 View CSV PDB
5.0 -1.3074 4.7582 View CSV PDB
5.5 -1.4169 4.7582 View CSV PDB
6.0 -1.474 4.7582 View CSV PDB
6.5 -1.4631 4.7582 View CSV PDB
7.0 -1.3975 4.7582 View CSV PDB
7.5 -1.3031 4.7582 View CSV PDB
8.0 -1.1952 4.7582 View CSV PDB
8.5 -1.0755 4.7582 View CSV PDB
9.0 -0.9407 4.7582 View CSV PDB