Project name: Betv1

Status: done

Started: 2026-08-06 22:10:40
Chain sequence(s) A: GVFNYETEATSVIPAARMFKAFILDGDKLVPKVAPQAISSVENIEGNGGPGTIKKINFPEGFPFKYVKDRVDEVDHTNFKYNYSVIEGGPVGDTLEKISNEIKIVATPDGGCVLKISNKYHTKGNHEVKAEQVKASKEMGETLLRAVESYLLAHSDAYN
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                                          (00:03:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e7a3cac279e0972/tmp/folded.pdb                (00:03:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:31)
Show buried residues
Minimal score value
-3.6987
Maximal score value
1.5843
Average score
-1.1117
Total score value
-176.7528
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 G A -1.0371
2 V A -0.2897
3 F A -0.6051
4 N A -1.5857
5 Y A -1.4925
6 E A -2.8822
7 T A -2.3013
8 E A -2.6869
9 A A -1.3568
10 T A -0.1980
11 S A 0.0000
12 V A 1.5843
13 I A 0.0000
14 P A -0.0790
15 A A 0.0000
16 A A -0.6635
17 R A -0.7842
18 M A 0.0000
19 F A 0.0000
20 K A -1.0032
21 A A 0.0000
22 F A -0.1740
23 I A -0.0581
24 L A -0.2536
25 D A -0.9029
26 G A -1.0484
27 D A -2.0028
28 K A -2.4228
29 L A 0.0000
30 V A 0.0000
31 P A -1.5685
32 K A -2.2054
33 V A -0.9192
34 A A 0.0000
35 P A -1.2094
36 Q A -1.6470
37 A A 0.0000
38 I A 0.0000
39 S A -0.9106
40 S A -0.8780
41 V A -1.0159
42 E A -1.8683
43 N A -2.1259
44 I A -0.9010
45 E A -2.2585
46 G A -1.9923
47 N A -2.1033
48 G A -1.8471
49 G A -1.3764
50 P A -1.5647
51 G A -1.6599
52 T A 0.0000
53 I A -1.1438
54 K A -1.3564
55 K A -1.0437
56 I A -0.5691
57 N A -0.4299
58 F A -0.4455
59 P A -1.2470
60 E A -2.1170
61 G A -1.0512
62 F A -0.0169
63 P A 0.1226
64 F A 0.5638
65 K A -1.0097
66 Y A -0.0955
67 V A -0.0600
68 K A -0.5819
69 D A -0.5559
70 R A -1.2861
71 V A 0.0000
72 D A -1.7827
73 E A -2.5663
74 V A -1.4235
75 D A -1.7493
76 H A -1.7342
77 T A -1.2472
78 N A -1.6827
79 F A -1.0636
80 K A -1.8300
81 Y A 0.0000
82 N A -1.5561
83 Y A -0.8092
84 S A 0.0000
85 V A 0.0000
86 I A -0.6274
87 E A -1.3509
88 G A -0.7490
89 G A -0.4802
90 P A -1.1154
91 V A 0.0000
92 G A -2.3673
93 D A -2.8030
94 T A -2.5058
95 L A 0.0000
96 E A -3.0961
97 K A -2.2062
98 I A -0.9753
99 S A -0.9213
100 N A 0.0000
101 E A -1.7475
102 I A -0.9257
103 K A -1.5330
104 I A 0.0000
105 V A 0.0946
106 A A 0.1567
107 T A -0.3944
108 P A -1.2416
109 D A -1.8104
110 G A -0.9271
111 G A 0.0000
112 C A 0.0000
113 V A -0.1053
114 L A 0.0000
115 K A -2.0247
116 I A -1.6615
117 S A -1.9585
118 N A -1.3614
119 K A -1.7916
120 Y A 0.0000
121 H A -1.4716
122 T A 0.0000
123 K A -2.9561
124 G A -2.2331
125 N A -2.4596
126 H A -2.5355
127 E A -2.7565
128 V A -2.1911
129 K A -3.2620
130 A A -2.5830
131 E A -3.4064
132 Q A -3.2076
133 V A -2.6747
134 K A -3.6987
135 A A -2.4605
136 S A -2.0973
137 K A -3.4789
138 E A -3.0195
139 M A -1.5881
140 G A -1.6313
141 E A -1.9193
142 T A -1.1425
143 L A -0.5673
144 L A 0.0000
145 R A -0.9051
146 A A -0.4496
147 V A 0.0000
148 E A 0.0000
149 S A 0.4413
150 Y A 0.3854
151 L A 0.0000
152 L A 1.4399
153 A A 0.3336
154 H A -0.7456
155 S A -1.0647
156 D A -2.1695
157 A A -1.1438
158 Y A -1.1356
159 N A -1.9063
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 -0.8123 3.3157 View CSV PDB
4.5 -0.8976 3.2722 View CSV PDB
5.0 -1.0057 3.2185 View CSV PDB
5.5 -1.1122 3.1697 View CSV PDB
6.0 -1.1892 3.1463 View CSV PDB
6.5 -1.2155 3.169 View CSV PDB
7.0 -1.1888 3.2387 View CSV PDB
7.5 -1.1256 3.4562 View CSV PDB
8.0 -1.0433 3.6946 View CSV PDB
8.5 -0.9509 3.9389 View CSV PDB
9.0 -0.852 4.1837 View CSV PDB