Project name: cb8dba35a8512b1

Status: done

Started: 2025-12-30 21:40:16
Chain sequence(s) A: SGLQQYLKATTNCQVTNAQIQALATKITSGKTSAYDKAVAIFNWVRDNISYSFYYNTKRGAVGTLNAKSGNCVDTTHLLIALSRAAGIPARYRHGTCKFTSGNTYGHVWAQIWVDGKWYAADATSSRNSFGVINNWNTATYTLKGTYASLSF
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cb8dba35a8512b1/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:00)
Show buried residues
Minimal score value
-2.6848
Maximal score value
2.3518
Average score
-0.5479
Total score value
-83.2835
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 S A -0.8286
2 G A -0.9121
3 L A -0.8316
4 Q A -1.7635
5 Q A -1.8960
6 Y A -1.0027
7 L A -0.9798
8 K A -2.0174
9 A A -1.0439
10 T A -0.6978
11 T A -0.3057
12 N A -0.7576
13 C A 0.0000
14 Q A -0.8399
15 V A 0.0000
16 T A -0.7929
17 N A -0.8087
18 A A -0.6770
19 Q A -1.1085
20 I A 0.0000
21 Q A -1.1031
22 A A -0.8891
23 L A -0.7310
24 A A 0.0000
25 T A -1.2074
26 K A -1.7665
27 I A -0.8184
28 T A -1.2266
29 S A -1.2370
30 G A -1.3756
31 K A -1.5274
32 T A -0.9365
33 S A -1.0356
34 A A -0.8196
35 Y A -0.6890
36 D A -1.6297
37 K A -1.1456
38 A A 0.0000
39 V A -0.1562
40 A A -0.3990
41 I A 0.0000
42 F A 0.0000
43 N A -0.9133
44 W A -0.7373
45 V A 0.0000
46 R A -1.6715
47 D A -2.4295
48 N A -1.9965
49 I A 0.0000
50 S A -0.5495
51 Y A 0.8600
52 S A 1.2888
53 F A 2.3518
54 Y A 1.3979
55 Y A 1.0597
56 N A -0.6528
57 T A -1.3521
58 K A -2.4406
59 R A -2.6848
60 G A 0.0000
61 A A 0.0000
62 V A -0.9103
63 G A -1.5304
64 T A 0.0000
65 L A 0.0000
66 N A -1.8988
67 A A -1.4502
68 K A -1.8083
69 S A -0.8368
70 G A 0.0000
71 N A 0.0000
72 C A 0.0000
73 V A 0.0000
74 D A 0.0000
75 T A 0.0000
76 T A 0.0000
77 H A 0.0000
78 L A 0.0000
79 L A 0.0000
80 I A 0.0000
81 A A 0.0000
82 L A 0.0000
83 S A 0.0000
84 R A 0.0000
85 A A -0.5256
86 A A -0.2674
87 G A -0.5460
88 I A 0.0000
89 P A -0.3787
90 A A 0.0000
91 R A -0.2138
92 Y A 0.0000
93 R A -0.3535
94 H A 0.0000
95 G A 0.0000
96 T A -0.2850
97 C A 0.0000
98 K A -1.7415
99 F A -1.1918
100 T A -1.0757
101 S A -0.9291
102 G A -1.3155
103 N A -1.4625
104 T A -0.8679
105 Y A 0.0107
106 G A -0.3191
107 H A 0.0000
108 V A 0.0000
109 W A 0.0000
110 A A 0.0000
111 Q A -0.2342
112 I A 0.0000
113 W A -0.5196
114 V A 0.0000
115 D A -2.2656
116 G A -2.0060
117 K A -2.1497
118 W A -0.8127
119 Y A -0.0639
120 A A 0.4073
121 A A 0.0000
122 D A 0.0000
123 A A 0.0000
124 T A -0.4138
125 S A -1.0261
126 S A -1.6544
127 R A -1.8250
128 N A 0.0000
129 S A -0.1793
130 F A 0.0000
131 G A 0.7103
132 V A 1.1284
133 I A 0.0160
134 N A -1.0131
135 N A -1.0740
136 W A 0.0000
137 N A -1.4249
138 T A -0.5294
139 A A -0.3891
140 T A -0.3317
141 Y A -0.1757
142 T A -0.0780
143 L A 0.1116
144 K A -1.2794
145 G A -0.5756
146 T A -0.2096
147 Y A -0.0944
148 A A -0.4729
149 S A -0.4137
150 L A 0.0000
151 S A -0.1234
152 F A 0.0020
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 -0.5739 4.4407 View CSV PDB
4.5 -0.5937 4.4407 View CSV PDB
5.0 -0.6147 4.4407 View CSV PDB
5.5 -0.6314 4.4407 View CSV PDB
6.0 -0.6357 4.4407 View CSV PDB
6.5 -0.6204 4.4406 View CSV PDB
7.0 -0.5869 4.4406 View CSV PDB
7.5 -0.5427 4.4406 View CSV PDB
8.0 -0.4934 4.4404 View CSV PDB
8.5 -0.4402 4.44 View CSV PDB
9.0 -0.3817 4.4385 View CSV PDB