Project name: 9142315b62687da

Status: done

Started: 2025-05-11 22:04:44
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                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9142315b62687da/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:42)
Show buried residues
Minimal score value
-1.97
Maximal score value
3.0603
Average score
0.077
Total score value
9.9285
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 0.4033
2 Y A 1.1383
3 V A 1.5968
4 P A 0.2668
5 S A -0.4146
6 D A -0.5138
7 P A -0.4467
8 W A 0.0720
9 T A -0.1290
10 T A 0.0078
11 L A 0.3585
12 T A -0.3738
13 P A -1.1066
14 D A -1.9700
15 S A -1.1048
16 T A -0.5331
17 Y A 0.3858
18 K A -1.2340
19 G A -0.7580
20 G A 0.0020
21 L A 1.1209
22 T A 0.3506
23 D A -0.2892
24 Y A 0.4044
25 A A 0.0453
26 S A 0.1918
27 T A 0.4139
28 F A 0.0000
29 G A 0.0000
30 I A 1.4989
31 A A 1.5773
32 V A 2.2724
33 I A 2.1010
34 P A 1.4607
35 I A 1.8685
36 T A 0.8716
37 T A 0.6352
38 S A 0.7105
39 V A 1.7385
40 S A 1.0210
41 T A 1.1038
42 V A 1.7134
43 S A 0.4360
44 T A 0.0984
45 G A -0.2908
46 A A -0.2267
47 A A -0.1609
48 T A -0.2341
49 S A -0.3113
50 T A -0.4838
51 S A -0.7867
52 A A -0.9493
53 K A -1.7891
54 T A -0.9367
55 T A -0.5928
56 A A -0.2860
57 T A -0.1570
58 T A -0.3349
59 T A -0.7262
60 S A -0.7388
61 K A -1.7443
62 A A -0.4648
63 L A -0.4593
64 E A -1.5505
65 F A -0.6881
66 G A -0.9883
67 S A -0.2796
68 A A 0.1381
69 Y A 0.9436
70 V A 1.5506
71 P A 0.3297
72 S A -0.2880
73 D A -0.3424
74 P A -0.3200
75 W A 0.3329
76 T A -0.0705
77 T A -0.0130
78 L A 0.3086
79 T A -0.3788
80 P A -1.0192
81 D A -1.9590
82 S A -1.3600
83 T A -0.8523
84 Y A -0.4114
85 K A -1.4795
86 G A -0.8590
87 G A -0.0533
88 L A 1.0984
89 T A 0.1983
90 D A -0.5031
91 Y A 0.2429
92 A A 0.0163
93 S A 0.2928
94 T A 0.7322
95 F A 1.5546
96 G A 1.8047
97 I A 3.0603
98 A A 2.1722
99 V A 2.2146
100 I A 2.1494
101 P A 1.2116
102 I A 1.3857
103 T A 0.7180
104 T A 0.5504
105 S A 0.6736
106 V A 1.7452
107 S A 1.0302
108 T A 1.1026
109 V A 1.7162
110 S A 0.4295
111 T A 0.1201
112 G A -0.2826
113 A A -0.2345
114 A A -0.1591
115 T A -0.2364
116 S A -0.3103
117 T A -0.4801
118 S A -0.7562
119 A A -0.9370
120 K A -1.7847
121 T A -0.9325
122 T A -0.5511
123 A A -0.2501
124 T A -0.1461
125 T A -0.3793
126 T A -0.6484
127 S A -1.0819
128 K A -1.8007
129 A A -0.8261
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 0.5931 4.5699 View CSV PDB
4.5 0.5493 4.5699 View CSV PDB
5.0 0.5019 4.5699 View CSV PDB
5.5 0.4586 4.5699 View CSV PDB
6.0 0.4282 4.5699 View CSV PDB
6.5 0.4167 4.5699 View CSV PDB
7.0 0.4215 4.5699 View CSV PDB
7.5 0.4363 4.5699 View CSV PDB
8.0 0.458 4.5699 View CSV PDB
8.5 0.4877 4.5699 View CSV PDB
9.0 0.5267 4.5699 View CSV PDB