Project name: 94762e576bcb8f3

Status: done

Started: 2025-05-11 23:01:53
Chain sequence(s) A: AYVPSDPWTTLTPDSTYKGGLTDYASTFGIAVIPITTSVSTVSTGAATSTSAKTTATTTSKAKAYVPSDPWTTLTPDSTYKGGLTDYASTFGIAVIPITTSVSTVSTGAATSTSAKTTATTTSKAKR
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/94762e576bcb8f3/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)
Show buried residues
Minimal score value
-3.0382
Maximal score value
3.6135
Average score
0.1677
Total score value
21.2921
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 1.1646
2 Y A 2.1520
3 V A 2.0397
4 P A 0.5799
5 S A -0.4348
6 D A -1.5083
7 P A -0.4408
8 W A 1.0089
9 T A 0.4508
10 T A 0.9290
11 L A 1.6044
12 T A 0.0572
13 P A -0.7435
14 D A -1.8677
15 S A -0.9762
16 T A -0.5112
17 Y A 0.5428
18 K A -1.4032
19 G A -0.8414
20 G A 0.1451
21 L A 1.0491
22 T A -0.1258
23 D A -1.1692
24 Y A -0.0011
25 A A -0.1555
26 S A -0.0781
27 T A 0.0776
28 F A 1.0341
29 G A 1.0402
30 I A 2.8122
31 A A 2.0824
32 V A 3.3271
33 I A 3.0528
34 P A 1.8447
35 I A 2.3966
36 T A 1.1512
37 T A 0.7651
38 S A 0.7676
39 V A 1.7425
40 S A 1.0078
41 T A 1.0988
42 V A 1.7151
43 S A 0.4293
44 T A 0.1184
45 G A -0.2815
46 A A -0.2417
47 A A -0.1783
48 T A -0.2354
49 S A -0.5400
50 T A -0.4959
51 S A -0.6873
52 A A -0.9532
53 K A -1.8068
54 T A -0.9359
55 T A -0.5906
56 A A -0.2823
57 T A -0.1563
58 T A -0.4239
59 T A -0.7325
60 S A -1.3347
61 K A -2.3212
62 A A -1.4837
63 K A -1.5684
64 A A 0.1077
65 Y A 1.7117
66 V A 1.7916
67 P A 0.6079
68 S A -0.4090
69 D A -1.5030
70 P A -0.4410
71 W A 0.8310
72 T A 0.4524
73 T A 0.9266
74 L A 1.4267
75 T A 0.0566
76 P A -0.7287
77 D A -1.8680
78 S A -1.1217
79 T A -0.4100
80 Y A 0.6007
81 K A -1.2990
82 G A -0.7754
83 G A 0.0048
84 L A 0.9107
85 T A -0.1408
86 D A -1.2202
87 Y A -0.0814
88 A A -0.1807
89 S A -0.0346
90 T A 0.2559
91 F A 1.3607
92 G A 1.5703
93 I A 3.1256
94 A A 2.4130
95 V A 3.5621
96 I A 3.6135
97 P A 2.1074
98 I A 2.5389
99 T A 1.1993
100 T A 0.7663
101 S A 0.7606
102 V A 1.7396
103 S A 1.0056
104 T A 1.0876
105 V A 1.7135
106 S A 0.4368
107 T A 0.1181
108 G A -0.2850
109 A A -0.2382
110 A A -0.1574
111 T A -0.2423
112 S A -0.3120
113 T A -0.5004
114 S A -0.7726
115 A A -0.9452
116 K A -1.7875
117 T A -0.9347
118 T A -0.5806
119 A A -0.2730
120 T A -0.1500
121 T A -0.3928
122 T A -0.6677
123 S A -1.2853
124 K A -2.4555
125 A A -2.1148
126 K A -3.0382
127 R A -2.8450
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 0.668 5.7525 View CSV PDB
4.5 0.628 5.7525 View CSV PDB
5.0 0.5843 5.7525 View CSV PDB
5.5 0.5473 5.7525 View CSV PDB
6.0 0.5276 5.7525 View CSV PDB
6.5 0.5287 5.7525 View CSV PDB
7.0 0.5451 5.7525 View CSV PDB
7.5 0.5692 5.7525 View CSV PDB
8.0 0.5979 5.7524 View CSV PDB
8.5 0.6323 5.7522 View CSV PDB
9.0 0.6762 5.7516 View CSV PDB