Project name: GL-24-136

Status: done

Started: 2026-04-29 10:16:54
Chain sequence(s) A: MRPQGATVSLWETVQKWREYRRQCQRSLTEDPPPATDLFCNRTFDEYACWPDGEPGSFVNVSCPWYLPWASSVPQGHVYRFCTAEGLWLQKDNSSLPWRDLSECEESKRGERSSHHHHHHHH
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9b39069819d84aa/tmp/folded.pdb                (00:04:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:06)
Show buried residues
Minimal score value
-4.5396
Maximal score value
2.0573
Average score
-1.2247
Total score value
-149.4181
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 M A -0.0519
2 R A -1.8579
3 P A -1.5945
4 Q A -1.8909
5 G A -1.2279
6 A A -0.1877
7 T A 0.4502
8 V A 1.7483
9 S A 1.4801
10 L A 2.0573
11 W A 1.4888
12 E A -0.2015
13 T A 0.1856
14 V A -0.0582
15 Q A -1.7256
16 K A -2.0079
17 W A -2.0944
18 R A -3.4272
19 E A -2.8752
20 Y A -2.4039
21 R A -3.8065
22 R A -3.9996
23 Q A -3.1025
24 C A 0.0000
25 Q A -3.1143
26 R A -3.7840
27 S A -2.6907
28 L A -2.0344
29 T A -2.0715
30 E A -3.0484
31 D A -2.4212
32 P A -1.3505
33 P A -1.2908
34 P A -1.0194
35 A A -0.4963
36 T A -0.8326
37 D A -1.3099
38 L A -0.5196
39 F A -0.7402
40 C A 0.0000
41 N A -1.2319
42 R A -1.0429
43 T A -0.7970
44 F A -0.9437
45 D A -1.0924
46 E A -1.9835
47 Y A -0.8419
48 A A 0.0000
49 C A -0.6870
50 W A 0.0000
51 P A -0.9723
52 D A -1.2519
53 G A 0.0000
54 E A -1.5704
55 P A -0.7754
56 G A -0.5423
57 S A 0.0921
58 F A 1.4990
59 V A 0.0000
60 N A -0.6804
61 V A -0.4430
62 S A -0.6736
63 C A 0.0000
64 P A 0.0000
65 W A 0.3780
66 Y A 0.0000
67 L A 0.0000
68 P A 0.1395
69 W A -0.3027
70 A A -0.4863
71 S A -0.2851
72 S A -0.8678
73 V A -1.1238
74 P A -0.9133
75 Q A -1.5488
76 G A 0.0000
77 H A -1.3406
78 V A 0.0000
79 Y A -0.3160
80 R A 0.0000
81 F A 0.7751
82 C A 0.0000
83 T A -0.1673
84 A A -0.8046
85 E A -1.3773
86 G A -0.6105
87 L A 0.5400
88 W A 0.6269
89 L A 0.2275
90 Q A -1.3836
91 K A -2.3465
92 D A -2.9280
93 N A -2.4668
94 S A -1.4195
95 S A -0.4430
96 L A 0.3144
97 P A -0.1321
98 W A -0.8287
99 R A -1.2934
100 D A -1.2670
101 L A -1.1500
102 S A -1.6479
103 E A -2.0583
104 C A 0.0000
105 E A -3.1403
106 E A -3.4871
107 S A -3.2485
108 K A -4.5396
109 R A -4.3438
110 G A -3.8205
111 E A -4.3575
112 R A -4.3535
113 S A -3.0891
114 S A -2.3830
115 H A -2.8129
116 H A -2.7542
117 H A -2.6595
118 H A -2.7640
119 H A -2.6656
120 H A -2.6042
121 H A -2.2861
122 H A -1.8359
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.1735 4.3085 View CSV PDB
4.5 -1.2688 4.2532 View CSV PDB
5.0 -1.3862 4.1791 View CSV PDB
5.5 -1.4992 4.0987 View CSV PDB
6.0 -1.582 4.0244 View CSV PDB
6.5 -1.6249 3.9686 View CSV PDB
7.0 -1.6383 3.9374 View CSV PDB
7.5 -1.6397 3.9242 View CSV PDB
8.0 -1.637 3.9195 View CSV PDB
8.5 -1.6292 3.918 View CSV PDB
9.0 -1.6137 3.9175 View CSV PDB