Project name: bb96c5d673218ce

Status: done

Started: 2026-08-12 09:02:10
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bb96c5d673218ce/tmp/folded.pdb                (00:02:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:17)
Show buried residues
Minimal score value
-3.5324
Maximal score value
3.4153
Average score
-1.1617
Total score value
-174.2623
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 0.7396
2 K A 0.0409
3 Y A 1.9105
4 L A 2.5344
5 L A 2.3326
6 P A 1.0553
7 T A 0.6202
8 A A 0.6095
9 A A 0.9526
10 A A 1.4407
11 G A 1.9473
12 L A 3.2773
13 L A 3.4153
14 L A 3.2785
15 L A 3.0152
16 A A 1.9915
17 A A 1.4889
18 Q A 0.3219
19 P A -0.2929
20 A A -0.2111
21 M A 0.0556
22 A A -0.9918
23 E A -2.2960
24 A A -1.5761
25 A A -1.3510
26 A A -1.8327
27 K A -2.9668
28 E A -3.0508
29 A A -1.9738
30 A A -1.4541
31 A A -1.5154
32 K A -1.8763
33 A A -1.4908
34 L A -0.9683
35 T A -1.5855
36 E A -2.4685
37 E A -2.7164
38 E A -2.0804
39 V A 0.0000
40 V A -0.6419
41 K A -2.2418
42 L A -1.5483
43 S A -1.2708
44 D A -2.5672
45 E A -2.8484
46 V A 0.0000
47 W A -1.7510
48 K A -3.0552
49 K A -2.8309
50 Y A -1.4382
51 G A -1.5475
52 P A -1.2410
53 N A -1.6800
54 S A 0.0000
55 V A 0.1142
56 V A 0.4580
57 I A 0.4604
58 T A 0.6097
59 F A 0.6153
60 M A 0.1778
61 Y A -0.3373
62 K A -1.8378
63 V A 0.0000
64 P A -1.8663
65 G A -1.6051
66 K A -1.8682
67 P A -1.4578
68 G A -1.2547
69 E A -1.3846
70 Y A -0.9512
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 -2.8276
79 R A -3.3692
80 G A -2.6818
81 K A -3.4609
82 K A -3.2910
83 P A 0.0000
84 I A 0.0000
85 V A 0.0000
86 I A 0.0000
87 I A -0.8944
88 H A -0.6709
89 E A -1.1334
90 G A -1.1427
91 G A -1.4916
92 K A -1.7199
93 V A -0.5115
94 E A -2.5183
95 E A -2.6745
96 E A -2.3419
97 V A -0.7823
98 V A -1.2659
99 D A -2.7127
100 T A -1.8772
101 D A -2.3605
102 V A -1.9016
103 T A -1.7706
104 H A -1.2530
105 N A -2.1253
106 D A -2.5040
107 R A -2.9998
108 P A -2.0939
109 A A -1.8326
110 V A 0.0000
111 H A -1.8538
112 K A -2.1420
113 F A -1.1844
114 V A 0.0000
115 W A -0.6494
116 E A -2.3742
117 L A -1.3321
118 Y A -1.6139
119 K A -2.7788
120 S A -2.4044
121 R A -2.6962
122 K A -2.9992
123 S A -1.9543
124 G A -1.8942
125 G A -1.5113
126 G A -1.1895
127 G A -1.4437
128 S A -1.5103
129 H A -2.1145
130 H A -2.4814
131 H A -2.8984
132 H A -2.8926
133 H A -2.8449
134 H A -2.5224
135 K A -2.1841
136 L A -0.4193
137 D A -1.7257
138 Y A -0.8106
139 K A -2.7586
140 D A -3.5324
141 H A -3.3301
142 D A -3.4591
143 G A -2.3445
144 D A -2.5699
145 Y A -1.2138
146 K A -2.9046
147 D A -3.2711
148 H A -2.4969
149 D A -1.9511
150 I A 0.6651
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 -1.0103 4.9055 View CSV PDB
4.5 -1.129 4.9055 View CSV PDB
5.0 -1.265 4.9055 View CSV PDB
5.5 -1.3836 4.9055 View CSV PDB
6.0 -1.4497 4.9055 View CSV PDB
6.5 -1.4467 4.9055 View CSV PDB
7.0 -1.3888 4.9055 View CSV PDB
7.5 -1.3022 4.9055 View CSV PDB
8.0 -1.2015 4.9055 View CSV PDB
8.5 -1.0877 4.9055 View CSV PDB
9.0 -0.957 4.9055 View CSV PDB