Project name: Monomer cogombre

Status: done

Started: 2026-05-22 09:42:34
Chain sequence(s) A: QAVCVLQGQIVSGTIVFSQEGSEVTVSGEVKGLTKGLHGFHIHEFGDNTNGCTSAGGHFNPEGKTHGGPTDDIRHVGDLGNVEAGDDGVATVNIKDPVISLSGAHSIIGRSLVVHEGVDDLGKGGHEQSLTTGNAGGRAACGVIGI
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 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                                          (00:01:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/587085891aa0cd6/tmp/folded.pdb                (00:01:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:38)
Show buried residues
Minimal score value
-3.2255
Maximal score value
2.0293
Average score
-0.6267
Total score value
-91.4987
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 Q A -0.7300
2 A A 0.0000
3 V A 1.5959
4 C A 0.0000
5 V A 1.6907
6 L A 0.0000
7 Q A -0.8203
8 G A -0.9990
9 Q A -0.6449
10 I A 0.8940
11 V A 0.0000
12 S A -0.5243
13 G A 0.0000
14 T A 0.2564
15 I A 0.0000
16 V A 0.7031
17 F A 0.0000
18 S A -1.4081
19 Q A -2.4364
20 E A -2.8713
21 G A -2.0065
22 S A -1.6026
23 E A -2.5948
24 V A 0.0000
25 T A -1.7224
26 V A 0.0000
27 S A -0.7639
28 G A -0.6547
29 E A -1.3022
30 V A 0.0000
31 K A -1.3064
32 G A -0.7799
33 L A 0.0000
34 T A -2.0927
35 K A -2.9305
36 G A -1.3756
37 L A -0.5262
38 H A 0.0000
39 G A 0.0000
40 F A 0.0000
41 H A 0.0000
42 I A 0.0000
43 H A 0.0000
44 E A 0.0173
45 F A 1.0908
46 G A 0.1484
47 D A -0.8440
48 N A -1.2450
49 T A -1.3780
50 N A -1.8702
51 G A -1.6788
52 C A -0.9502
53 T A -0.8326
54 S A -0.8038
55 A A 0.0000
56 G A -0.1361
57 G A -0.3296
58 H A 0.0000
59 F A 0.0000
60 N A -1.5338
61 P A -1.5972
62 E A -2.4605
63 G A -1.9143
64 K A -1.7040
65 T A -0.1973
66 H A 0.0000
67 G A 0.0000
68 G A 0.0000
69 P A -0.5065
70 T A -0.6012
71 D A -1.1242
72 D A -1.6995
73 I A -0.5522
74 R A 0.0000
75 H A 0.0000
76 V A 0.0000
77 G A 0.0000
78 D A 0.0000
79 L A 0.0000
80 G A 0.0000
81 N A -0.2471
82 V A 0.0000
83 E A -1.8503
84 A A 0.0000
85 G A -2.6318
86 D A -3.2255
87 D A -3.1275
88 G A 0.0000
89 V A -1.9384
90 A A 0.0000
91 T A -1.1828
92 V A 0.0000
93 N A -1.6382
94 I A -1.3632
95 K A -2.2399
96 D A 0.0000
97 P A -1.3150
98 V A -0.1938
99 I A 0.0000
100 S A -0.6797
101 L A -0.4045
102 S A -0.3723
103 G A -0.5372
104 A A -0.5443
105 H A -0.5086
106 S A -0.2082
107 I A 0.0000
108 I A 0.5701
109 G A 0.3932
110 R A 0.1638
111 S A 0.0000
112 L A 0.0000
113 V A 0.0000
114 V A 0.0000
115 H A 0.0000
116 E A -1.9907
117 G A -0.7957
118 V A 0.4896
119 D A 0.0000
120 D A -0.7612
121 L A -0.2573
122 G A -0.9634
123 K A -2.0115
124 G A -2.0966
125 G A -2.0079
126 H A -2.4995
127 E A -2.5664
128 Q A -1.9658
129 S A 0.0000
130 L A 0.1225
131 T A -0.2025
132 T A -0.5209
133 G A 0.0000
134 N A -1.4548
135 A A 0.0000
136 G A -1.4328
137 G A -1.6279
138 R A -1.5252
139 A A -1.2487
140 A A 0.0000
141 C A 0.0000
142 G A 0.0000
143 V A 1.1870
144 I A 0.0000
145 G A 1.3380
146 I A 2.0293
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 -0.2111 3.6599 View CSV PDB
4.5 -0.2682 3.5808 View CSV PDB
5.0 -0.3375 3.4875 View CSV PDB
5.5 -0.41 3.3855 View CSV PDB
6.0 -0.4749 3.282 View CSV PDB
6.5 -0.5211 3.1843 View CSV PDB
7.0 -0.5434 3.1142 View CSV PDB
7.5 -0.5461 3.1142 View CSV PDB
8.0 -0.536 3.1142 View CSV PDB
8.5 -0.5163 3.1142 View CSV PDB
9.0 -0.4882 3.1142 View CSV PDB