Project name: 18df72bde18a714

Status: done

Started: 2025-02-22 02:46:03
Chain sequence(s) A: MVTKEQVEASLTSKLKPIHLEVIDISGGCGSSFEVEVVSEQFEGKRLLERHRMVNAALEEEMKEIHALSIKKAQTPQQWKPPSQDSATLTKDA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/18df72bde18a714/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)
Show buried residues
Minimal score value
-3.5904
Maximal score value
1.4974
Average score
-1.1176
Total score value
-103.9379
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 0.5829
2 V A 0.0000
3 T A -1.2976
4 K A -2.3191
5 E A -3.0748
6 Q A -2.3263
7 V A 0.0000
8 E A -2.2802
9 A A -1.9130
10 S A -1.9788
11 L A 0.0000
12 T A -1.3998
13 S A -1.6218
14 K A -2.1357
15 L A 0.0000
16 K A -2.2337
17 P A -0.9475
18 I A 0.9043
19 H A 0.1687
20 L A -0.6533
21 E A -1.2237
22 V A 0.0000
23 I A 0.8205
24 D A 0.5662
25 I A 1.4974
26 S A 0.4287
27 G A 0.0086
28 G A -0.0379
29 C A 0.6873
30 G A 0.0000
31 S A -0.2952
32 S A -0.0625
33 F A 0.0000
34 E A -0.2841
35 V A 0.0000
36 E A -1.6894
37 V A 0.0000
38 V A 0.0000
39 S A 0.0000
40 E A -2.9462
41 Q A -2.7030
42 F A 0.0000
43 E A -3.5904
44 G A -2.3433
45 K A -2.2741
46 R A -2.0181
47 L A -0.3793
48 L A -0.1290
49 E A -1.3137
50 R A 0.0000
51 H A -1.4109
52 R A -1.8438
53 M A -1.3557
54 V A 0.0000
55 N A -1.7391
56 A A -1.7761
57 A A 0.0000
58 L A 0.0000
59 E A -3.2814
60 E A -3.5645
61 E A -2.7371
62 M A -2.5747
63 K A -3.5713
64 E A -3.1027
65 I A 0.0000
66 H A -1.6360
67 A A -0.3887
68 L A -0.0493
69 S A -0.2567
70 I A -1.0621
71 K A -2.1120
72 K A -2.1841
73 A A 0.0000
74 Q A -2.2082
75 T A 0.0000
76 P A -1.7256
77 Q A -2.4938
78 Q A -2.2942
79 W A -1.6257
80 K A -2.2098
81 P A -1.3497
82 P A -1.3895
83 S A -1.8699
84 Q A -2.3046
85 D A -2.5777
86 S A -1.1982
87 A A -0.4141
88 T A -0.1201
89 L A 0.8823
90 T A -0.6664
91 K A -2.2636
92 D A -2.4341
93 A A -1.2219
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.0904 2.7382 View CSV PDB
4.5 -1.1803 2.6809 View CSV PDB
5.0 -1.2967 2.617 View CSV PDB
5.5 -1.4116 2.548 View CSV PDB
6.0 -1.4958 2.4772 View CSV PDB
6.5 -1.5279 2.4082 View CSV PDB
7.0 -1.5046 2.3455 View CSV PDB
7.5 -1.4414 2.2945 View CSV PDB
8.0 -1.3567 2.2594 View CSV PDB
8.5 -1.2614 2.2407 View CSV PDB
9.0 -1.1598 2.233 View CSV PDB