Project name: 51eb4e4e3408e52

Status: done

Started: 2025-05-11 21:57:33
Chain sequence(s) A: AYVPSDPWTTLTPDSTYKGGLTDYASTFGIAVIPITTSVSTVSTGAATSTSAKTTATTTSKALEFGSAYVPSDPWTTLTPDSTYKGGLTDYASTFGIAVIPITTSVSTVSTGAATSTSAKTTATTTSKA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:00:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/51eb4e4e3408e52/tmp/folded.pdb                (00:00:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:11)
Show buried residues
Minimal score value
-2.0984
Maximal score value
2.5336
Average score
0.0087
Total score value
1.1175
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 A A 0.4553
2 Y A 0.9782
3 V A 1.6204
4 P A 0.0145
5 S A -0.4817
6 D A -0.8289
7 P A -0.3392
8 W A 0.3309
9 T A 0.0132
10 T A 0.0990
11 L A 0.2891
12 T A -0.3575
13 P A -0.7620
14 D A -1.9415
15 S A -1.0981
16 T A -0.5393
17 Y A 0.3432
18 K A -1.2529
19 G A -0.7756
20 G A -0.1933
21 L A 0.8402
22 T A -0.0844
23 D A -1.3664
24 Y A 0.0215
25 A A -0.0224
26 S A -0.0257
27 T A 0.4550
28 F A 0.0000
29 G A 0.8269
30 I A 1.8103
31 A A 1.8246
32 V A 2.5336
33 I A 2.4141
34 P A 1.6459
35 I A 1.8175
36 T A 0.9300
37 T A 0.6139
38 S A 0.7050
39 V A 1.7337
40 S A 1.0214
41 T A 1.0835
42 V A 1.7117
43 S A 0.4419
44 T A 0.0843
45 G A -0.2790
46 A A -0.2321
47 A A 0.0131
48 T A -0.2318
49 S A -0.3102
50 T A -0.5036
51 S A -0.7997
52 A A -0.9613
53 K A -1.7918
54 T A -0.9382
55 T A -0.6142
56 A A -0.2994
57 T A -0.1609
58 T A -0.4503
59 T A -0.7244
60 S A -1.0020
61 K A -2.0984
62 A A -0.9680
63 L A -0.8314
64 E A -1.9058
65 F A -0.7619
66 G A -1.1008
67 S A -0.4658
68 A A 0.3629
69 Y A 1.0361
70 V A 1.5137
71 P A 0.0104
72 S A -0.4963
73 D A -0.8861
74 P A -0.3485
75 W A 0.3038
76 T A -0.0033
77 T A -0.0306
78 L A 0.3546
79 T A -0.2747
80 P A -0.7935
81 D A -2.0670
82 S A -1.3123
83 T A -0.7957
84 Y A -0.4448
85 K A -1.6207
86 G A -0.8529
87 G A -0.1098
88 L A 0.8076
89 T A -0.3308
90 D A -1.3983
91 Y A -0.0985
92 A A -0.1278
93 S A -0.0688
94 T A 0.5556
95 F A 1.5279
96 G A 1.5764
97 I A 2.3252
98 A A 2.0428
99 V A 2.3765
100 I A 1.8699
101 P A 0.7978
102 I A 0.6626
103 T A 0.3056
104 T A 0.3350
105 S A 0.5787
106 V A 1.7436
107 S A 1.0385
108 T A 1.0986
109 V A 1.7227
110 S A 0.4407
111 T A 0.0997
112 G A -0.2620
113 A A -0.0510
114 A A 0.0619
115 T A -0.2275
116 S A -0.3085
117 T A -0.4836
118 S A -0.7654
119 A A -0.9457
120 K A -1.7869
121 T A -0.9321
122 T A -0.5793
123 A A -0.2632
124 T A -0.1520
125 T A -0.3926
126 T A -0.6699
127 S A -1.0866
128 K A -1.8023
129 A A -0.8343
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 0.5344 4.0003 View CSV PDB
4.5 0.48 4.0003 View CSV PDB
5.0 0.4192 4.0003 View CSV PDB
5.5 0.3609 4.0003 View CSV PDB
6.0 0.315 4.0003 View CSV PDB
6.5 0.2881 4.0003 View CSV PDB
7.0 0.278 4.0003 View CSV PDB
7.5 0.2785 4.0003 View CSV PDB
8.0 0.2872 4.0003 View CSV PDB
8.5 0.305 4.0003 View CSV PDB
9.0 0.3333 4.0003 View CSV PDB