Project name: eda1130f81cf809

Status: done

Started: 2026-08-13 14:43:45
Chain sequence(s) A: VQAKLVTELWRAYSGRAQDHFYTTNYNEYNNAVSNLGYAAEGVAARIYSRQVAETVPLYRTWSPGATDHFYTTSAAERDNAVRNLGYQDEGITGYVYASDSRGDTVPFYRAYSPTQKDHFYTISGPEMENAARKLGYTYEGVAAYVFEPHHHHHH
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eda1130f81cf809/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)
Show buried residues
Minimal score value
-3.0951
Maximal score value
1.0099
Average score
-0.7074
Total score value
-109.6398
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 V A 1.0099
2 Q A -0.4898
3 A A -0.8244
4 K A -1.1707
5 L A 0.1919
6 V A 0.3074
7 T A -0.3470
8 E A -0.5477
9 L A 0.0000
10 W A -0.1952
11 R A -0.2135
12 A A 0.0000
13 Y A -0.3077
14 S A 0.0000
15 G A -1.5017
16 R A -2.1984
17 A A -1.2563
18 Q A -1.4207
19 D A 0.0000
20 H A 0.0000
21 F A 0.0000
22 Y A 0.0000
23 T A 0.0000
24 T A -0.4097
25 N A -1.3552
26 Y A -0.6940
27 N A -1.8624
28 E A -1.7158
29 Y A 0.0000
30 N A -1.4957
31 N A -1.5015
32 A A 0.0000
33 V A -0.2806
34 S A -0.7218
35 N A -0.8639
36 L A 0.7101
37 G A -0.0524
38 Y A -0.1409
39 A A 0.0938
40 A A -0.2715
41 E A -0.6820
42 G A -0.4003
43 V A -0.2515
44 A A -0.0360
45 A A 0.0000
46 R A 0.0000
47 I A 0.0000
48 Y A 0.0000
49 S A -1.0697
50 R A -1.9278
51 Q A -1.8224
52 V A -0.6819
53 A A -0.7737
54 E A -1.9557
55 T A 0.0000
56 V A -0.1824
57 P A 0.0633
58 L A 0.0000
59 Y A -0.0467
60 R A 0.0000
61 T A 0.0000
62 W A -1.0149
63 S A 0.0000
64 P A -0.6927
65 G A -0.6146
66 A A -0.5954
67 T A -0.7316
68 D A 0.0000
69 H A 0.0000
70 F A 0.0000
71 Y A 0.0000
72 T A 0.0000
73 T A 0.0990
74 S A -0.4514
75 A A -0.5959
76 A A -0.7513
77 E A -1.2911
78 R A -1.5907
79 D A -2.2379
80 N A -1.7930
81 A A 0.0000
82 V A -1.7557
83 R A -2.7544
84 N A -1.6765
85 L A -0.0410
86 G A -0.8949
87 Y A 0.0000
88 Q A -2.4649
89 D A -3.0951
90 E A -2.2468
91 G A -0.9155
92 I A 0.5034
93 T A 0.0150
94 G A 0.0000
95 Y A 0.0000
96 V A 0.0000
97 Y A 0.0000
98 A A -0.3345
99 S A -1.1185
100 D A -2.1213
101 S A -2.2038
102 R A -3.0291
103 G A -2.4213
104 D A -2.5228
105 T A 0.0000
106 V A -0.2961
107 P A 0.3747
108 F A 0.0000
109 Y A 0.4397
110 R A -0.0939
111 A A 0.0000
112 Y A -0.4608
113 S A 0.0000
114 P A -0.8181
115 T A -0.6158
116 Q A -0.9201
117 K A -1.4217
118 D A 0.0000
119 H A 0.0000
120 F A 0.0000
121 Y A 0.0000
122 T A 0.0000
123 I A 0.3892
124 S A -0.5489
125 G A -0.9214
126 P A -1.4044
127 E A -1.8294
128 M A 0.0000
129 E A -2.6219
130 N A -2.6286
131 A A 0.0000
132 A A -1.7338
133 R A -3.0317
134 K A -2.4615
135 L A -0.4592
136 G A -0.7362
137 Y A 0.0000
138 T A -0.4878
139 Y A -0.4198
140 E A -1.2582
141 G A -0.2767
142 V A 0.8055
143 A A 0.2048
144 A A 0.0000
145 Y A -0.2152
146 V A 0.0000
147 F A -0.4341
148 E A -1.1135
149 P A 0.0000
150 H A -2.4197
151 H A -2.4186
152 H A -2.4466
153 H A -2.4162
154 H A -2.3294
155 H A -1.9830
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6613 1.8651 View CSV PDB
4.5 -0.7173 1.8651 View CSV PDB
5.0 -0.7805 1.8651 View CSV PDB
5.5 -0.8374 1.8651 View CSV PDB
6.0 -0.8766 1.8651 View CSV PDB
6.5 -0.8951 1.8651 View CSV PDB
7.0 -0.8998 1.8651 View CSV PDB
7.5 -0.8989 1.8651 View CSV PDB
8.0 -0.8946 1.8651 View CSV PDB
8.5 -0.8853 1.8651 View CSV PDB
9.0 -0.8695 1.8651 View CSV PDB