Project name: 7a8f5dae4d0ed53

Status: done

Started: 2025-05-11 22:07:35
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                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7a8f5dae4d0ed53/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:43)
Show buried residues
Minimal score value
-2.0191
Maximal score value
2.8673
Average score
-0.0155
Total score value
-1.9947
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 0.1737
2 Y A 0.6302
3 V A 1.2038
4 P A -0.1164
5 S A -0.5659
6 D A -1.0770
7 P A -0.7133
8 W A -0.1301
9 T A -0.1104
10 T A -0.1799
11 L A 0.1199
12 T A -0.3837
13 P A -0.9245
14 D A -2.0191
15 S A -1.0071
16 T A -0.3811
17 Y A 0.5100
18 K A -1.2987
19 G A -0.8825
20 G A 0.0719
21 L A 0.4020
22 T A -0.3784
23 D A -1.2762
24 Y A 0.1600
25 A A 0.1133
26 S A 0.0951
27 T A 0.4482
28 F A 0.7749
29 G A 0.5967
30 I A 2.1961
31 A A 1.6623
32 V A 1.6225
33 I A 1.9814
34 P A 1.3979
35 I A 2.1564
36 T A 1.1219
37 T A 0.7363
38 S A 0.7692
39 V A 1.7314
40 S A 1.0102
41 T A 1.0866
42 V A 1.7005
43 S A 0.4367
44 T A 0.1022
45 G A -0.2949
46 A A -0.2260
47 A A -0.1505
48 T A -0.2434
49 S A -0.3029
50 T A -0.4987
51 S A -0.7729
52 A A -0.9566
53 K A -1.7894
54 T A -0.7529
55 T A -0.6071
56 A A -0.3084
57 T A -0.1595
58 T A -0.4270
59 T A -0.7250
60 S A -1.0462
61 K A -1.9643
62 A A -1.0744
63 L A -0.5540
64 E A -1.4218
65 F A 0.1414
66 G A -0.5526
67 S A -0.4054
68 A A -0.0641
69 Y A 0.0000
70 V A 1.1532
71 P A -0.1203
72 S A -0.5462
73 D A -1.0791
74 P A -0.6782
75 W A -0.0907
76 T A -0.0944
77 T A -0.2032
78 L A 0.0352
79 T A -0.4648
80 P A -0.8512
81 D A -1.9911
82 S A -1.2843
83 T A -0.7612
84 Y A -0.5766
85 K A -1.7913
86 G A -1.1564
87 G A -0.4770
88 L A 0.0586
89 T A -0.5526
90 D A -1.3922
91 Y A 0.0022
92 A A 0.0555
93 S A 0.1220
94 T A 0.3595
95 F A 0.5899
96 G A 0.3630
97 I A 1.9882
98 A A 1.8591
99 V A 2.3052
100 I A 2.8673
101 P A 1.8408
102 I A 2.3904
103 T A 1.1849
104 T A 0.7490
105 S A 0.7454
106 V A 1.7220
107 S A 0.9946
108 T A 1.0779
109 V A 1.6950
110 S A 0.4350
111 T A 0.1119
112 G A -0.2871
113 A A -0.2284
114 A A -0.1760
115 T A -0.2447
116 S A -0.2987
117 T A -0.4990
118 S A -0.7324
119 A A -0.8338
120 K A -1.7852
121 T A -0.7328
122 T A -0.4242
123 A A -0.1082
124 T A 0.0089
125 T A -0.2312
126 T A -0.6966
127 S A -1.0941
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 0.6999 5.2248 View CSV PDB
4.5 0.6482 5.2248 View CSV PDB
5.0 0.5867 5.2248 View CSV PDB
5.5 0.5256 5.2248 View CSV PDB
6.0 0.4752 5.2248 View CSV PDB
6.5 0.4418 5.2248 View CSV PDB
7.0 0.4236 5.2248 View CSV PDB
7.5 0.4146 5.2248 View CSV PDB
8.0 0.4111 5.2248 View CSV PDB
8.5 0.4142 5.2248 View CSV PDB
9.0 0.4284 5.2248 View CSV PDB