Project name: 213acd6a6724c82

Status: done

Started: 2025-05-15 06:28:27
Chain sequence(s) A: VLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELGYQG
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                                          (00:04:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/213acd6a6724c82/tmp/folded.pdb                (00:04:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:57)
Show buried residues
Minimal score value
-3.5586
Maximal score value
1.2672
Average score
-1.355
Total score value
-207.3146
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 1.2672
2 L A 0.0000
3 S A -0.9965
4 E A -2.2687
5 G A -1.6799
6 E A -1.5760
7 W A 0.0000
8 Q A -1.7658
9 L A -1.3412
10 V A 0.0000
11 L A -0.9197
12 H A -1.3467
13 V A 0.0000
14 W A 0.0000
15 A A -1.0598
16 K A -1.6770
17 V A 0.0000
18 E A -1.7361
19 A A -1.2151
20 D A -1.3452
21 V A -0.6798
22 A A -1.0629
23 G A -0.8992
24 H A 0.0000
25 G A 0.0000
26 Q A 0.0000
27 D A -1.6254
28 I A 0.0000
29 L A 0.0000
30 I A -1.4522
31 R A -1.9575
32 L A 0.0000
33 F A 0.0000
34 K A -1.8554
35 S A -1.0453
36 H A -1.0030
37 P A -1.8363
38 E A -1.9608
39 T A 0.0000
40 L A -2.4486
41 E A -3.3723
42 K A -2.8390
43 F A -2.6596
44 D A -3.5586
45 R A -3.4800
46 F A 0.0000
47 K A -3.3963
48 H A -2.8417
49 L A 0.0000
50 K A -2.7173
51 T A -2.1936
52 E A -2.4715
53 A A -1.8249
54 E A -2.3975
55 M A 0.0000
56 K A -2.7900
57 A A -1.9318
58 S A -2.2896
59 E A -3.1894
60 D A -2.8053
61 L A 0.0000
62 K A -2.6575
63 K A -2.6514
64 H A -1.4070
65 G A 0.0000
66 V A -0.2602
67 T A -0.1437
68 V A 0.3047
69 L A 0.0000
70 T A 0.0634
71 A A 0.1028
72 L A 0.0000
73 G A 0.0000
74 A A -0.8304
75 I A 0.0000
76 L A 0.0000
77 K A -2.0709
78 K A -2.6747
79 K A -2.3198
80 G A -1.5177
81 H A -2.4274
82 H A 0.0000
83 E A -2.8330
84 A A -1.7313
85 E A -1.8952
86 L A 0.0000
87 K A -2.2310
88 P A -1.4829
89 L A -0.8165
90 A A 0.0000
91 Q A -1.8534
92 S A -1.8426
93 H A -1.7166
94 A A 0.0000
95 T A -1.7063
96 K A -2.8768
97 H A -2.7570
98 K A -2.7389
99 I A -1.4305
100 P A -1.1752
101 I A -1.4505
102 K A -1.7975
103 Y A -1.0605
104 L A 0.0000
105 E A -2.2489
106 F A -1.1822
107 I A -0.9716
108 S A -1.9042
109 E A -2.3943
110 A A 0.0000
111 I A 0.0000
112 I A -1.5774
113 H A -2.1578
114 V A 0.0000
115 L A 0.0000
116 H A -2.2117
117 S A -1.3471
118 R A -1.7693
119 H A -1.9184
120 P A -1.7827
121 G A -1.8143
122 D A -2.6872
123 F A 0.0000
124 G A -1.8411
125 A A -1.6313
126 D A -2.2788
127 A A 0.0000
128 Q A -2.4178
129 G A -1.9307
130 A A 0.0000
131 M A 0.0000
132 N A -2.9015
133 K A -2.2502
134 A A 0.0000
135 L A 0.0000
136 E A -3.3017
137 L A -1.6585
138 F A -1.5746
139 R A -2.6391
140 K A -2.4501
141 D A -1.8842
142 I A 0.0000
143 A A -1.7330
144 A A -1.8296
145 K A -2.0810
146 Y A 0.0000
147 K A -2.9664
148 E A -2.6465
149 L A -1.2196
150 G A -1.3554
151 Y A -1.0043
152 Q A -2.0328
153 G A -1.5885
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 -1.5249 0.8048 View CSV PDB
4.5 -1.6089 0.7641 View CSV PDB
5.0 -1.7059 0.7136 View CSV PDB
5.5 -1.7878 0.6694 View CSV PDB
6.0 -1.829 0.6474 View CSV PDB
6.5 -1.8172 0.657 View CSV PDB
7.0 -1.7574 0.6957 View CSV PDB
7.5 -1.6663 0.7526 View CSV PDB
8.0 -1.5591 0.8175 View CSV PDB
8.5 -1.4424 0.8848 View CSV PDB
9.0 -1.3173 0.9519 View CSV PDB