Project name: 36116dca1772572

Status: done

Started: 2025-05-11 22:02:36
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]                                                (00:00:01)
[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 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                                          (00:00:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/36116dca1772572/tmp/folded.pdb                (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:41)
Show buried residues
Minimal score value
-1.8768
Maximal score value
2.4114
Average score
0.1209
Total score value
15.592
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 0.4316
2 Y A 1.1469
3 V A 1.4135
4 P A 0.0230
5 S A -0.5458
6 D A -0.6109
7 P A -0.3409
8 W A 0.3860
9 T A 0.1355
10 T A 0.2376
11 L A 0.3783
12 T A -0.2985
13 P A -0.8535
14 D A -1.8510
15 S A -1.0904
16 T A -0.5393
17 Y A 0.1265
18 K A -1.2765
19 G A -0.8136
20 G A -0.1988
21 L A 0.7525
22 T A -0.2112
23 D A -1.3200
24 Y A 0.0321
25 A A -0.0461
26 S A 0.1577
27 T A 0.9417
28 F A 1.3919
29 G A 1.5264
30 I A 2.0541
31 A A 1.8321
32 V A 2.3158
33 I A 2.1104
34 P A 1.4731
35 I A 2.0429
36 T A 0.9735
37 T A 0.6782
38 S A 0.7473
39 V A 1.7354
40 S A 1.0188
41 T A 1.0865
42 V A 1.7069
43 S A 0.4335
44 T A 0.0834
45 G A -0.2827
46 A A -0.2351
47 A A -0.1861
48 T A -0.2334
49 S A -0.3125
50 T A -0.4938
51 S A -0.8014
52 A A -0.9490
53 K A -1.7912
54 T A -0.9383
55 T A -0.5957
56 A A -0.2853
57 T A -0.1530
58 T A -0.4325
59 T A -0.6882
60 S A -1.0158
61 K A -1.8768
62 A A -0.8048
63 L A -0.3472
64 E A -0.9657
65 F A 0.7843
66 G A -0.4366
67 S A -0.1495
68 A A 0.7807
69 Y A 1.2118
70 V A 1.6316
71 P A 0.1527
72 S A -0.4430
73 D A -0.3349
74 P A -0.1201
75 W A 0.5171
76 T A 0.2069
77 T A 0.1407
78 L A 0.4793
79 T A -0.2805
80 P A -0.9608
81 D A -1.7498
82 S A -0.8981
83 T A -0.5480
84 Y A 0.3299
85 K A -1.2783
86 G A -0.8220
87 G A -0.2053
88 L A 0.7597
89 T A -0.1631
90 D A -1.2972
91 Y A 0.0371
92 A A -0.0382
93 S A 0.2030
94 T A 0.7742
95 F A 1.4704
96 G A 1.5518
97 I A 2.2239
98 A A 1.8258
99 V A 2.3424
100 I A 2.4114
101 P A 1.4708
102 I A 1.5898
103 T A 0.7977
104 T A 0.5538
105 S A 0.6840
106 V A 1.7465
107 S A 1.0482
108 T A 1.0909
109 V A 1.7140
110 S A 0.4265
111 T A 0.1125
112 G A -0.2788
113 A A -0.2292
114 A A -0.1445
115 T A -0.2309
116 S A -0.3086
117 T A -0.4753
118 S A -0.7463
119 A A -0.9353
120 K A -1.7838
121 T A -0.9314
122 T A -0.5498
123 A A -0.2464
124 T A -0.1449
125 T A -0.3765
126 T A -0.6452
127 S A -1.0813
128 K A -1.8003
129 A A -0.8316
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 0.7557 4.1094 View CSV PDB
4.5 0.7044 4.1094 View CSV PDB
5.0 0.6484 4.1094 View CSV PDB
5.5 0.5963 4.1094 View CSV PDB
6.0 0.5568 4.1094 View CSV PDB
6.5 0.535 4.1094 View CSV PDB
7.0 0.5277 4.1094 View CSV PDB
7.5 0.5294 4.1094 View CSV PDB
8.0 0.5383 4.1094 View CSV PDB
8.5 0.5561 4.1094 View CSV PDB
9.0 0.585 4.1094 View CSV PDB