Project name: 271aeb0df15b7a9

Status: done

Started: 2025-11-05 17:52:28
Chain sequence(s) A: MADLERFTWDISIDSAGQANQLVRQVQYGGGYSQALGDGLNNLSETWQVSRTGDLALIGPIRDFLKRHGGYRSFLWTLPTGEPVRVRAQGWQLRPRGNGVFTLNTTFQQVFNP
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                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/271aeb0df15b7a9/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:13)
Show buried residues
Minimal score value
-3.3444
Maximal score value
0.95
Average score
-0.8409
Total score value
-95.0202
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 M A 0.6313
2 A A -0.3623
3 D A -1.8021
4 L A -1.6142
5 E A -2.3217
6 R A -2.4529
7 F A 0.0000
8 T A -0.9647
9 W A -0.8159
10 D A -1.4087
11 I A -0.6799
12 S A -0.1605
13 I A 0.9143
14 D A -0.9989
15 S A -0.7330
16 A A -0.9645
17 G A -1.3616
18 Q A -1.8416
19 A A -0.9107
20 N A -0.7088
21 Q A -1.0178
22 L A 0.0490
23 V A 0.0145
24 R A -1.8552
25 Q A -1.8301
26 V A -0.5731
27 Q A -0.7411
28 Y A 0.6919
29 G A 0.1001
30 G A -0.2939
31 G A -0.1324
32 Y A 0.7600
33 S A -0.4026
34 Q A -1.0120
35 A A -0.8041
36 L A 0.3692
37 G A -0.4193
38 D A -1.2771
39 G A -0.4667
40 L A 0.5402
41 N A -0.5194
42 N A -0.5044
43 L A -0.0078
44 S A 0.0000
45 E A -0.9472
46 T A -1.3034
47 W A -1.2258
48 Q A -1.8902
49 V A 0.0000
50 S A -0.8811
51 R A -0.6122
52 T A -0.7209
53 G A -0.3976
54 D A -0.9202
55 L A 0.9500
56 A A 0.5335
57 L A 0.4983
58 I A 0.0000
59 G A 0.0000
60 P A -0.5753
61 I A 0.0000
62 R A -1.9335
63 D A -2.6770
64 F A 0.0000
65 L A 0.0000
66 K A -3.3444
67 R A -3.3250
68 H A 0.0000
69 G A -2.0468
70 G A -1.3906
71 Y A -0.3272
72 R A -1.9082
73 S A -1.4142
74 F A 0.0000
75 L A -1.2146
76 W A 0.0000
77 T A -1.2392
78 L A 0.0000
79 P A -0.8004
80 T A -0.9893
81 G A -1.5382
82 E A -2.2555
83 P A -1.5358
84 V A 0.0000
85 R A -0.7581
86 V A 0.0000
87 R A -1.5667
88 A A 0.0000
89 Q A -1.5349
90 G A -1.2814
91 W A -1.0365
92 Q A -1.6118
93 L A -1.4621
94 R A -2.4807
95 P A -2.0640
96 R A -2.8252
97 G A -2.2460
98 N A -2.1180
99 G A -1.3508
100 V A -1.2022
101 F A -1.1112
102 T A -1.2079
103 L A 0.0000
104 N A -1.3615
105 T A 0.0000
106 T A -1.3369
107 F A 0.0000
108 Q A -1.3101
109 Q A -0.2760
110 V A -0.2230
111 F A 0.2328
112 N A -0.9210
113 P A -0.6465
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 -0.3087 3.058 View CSV PDB
4.5 -0.3738 2.8396 View CSV PDB
5.0 -0.4483 2.5932 View CSV PDB
5.5 -0.5251 2.3362 View CSV PDB
6.0 -0.5988 2.0758 View CSV PDB
6.5 -0.6659 1.9992 View CSV PDB
7.0 -0.7253 1.9992 View CSV PDB
7.5 -0.7781 1.9992 View CSV PDB
8.0 -0.8241 1.9992 View CSV PDB
8.5 -0.8595 1.9992 View CSV PDB
9.0 -0.8802 1.9992 View CSV PDB