Project name: 97a1b8b828ed25f [mutate: FK74D, LR73C]

Status: done

Started: 2025-05-17 07:19:11
Chain sequence(s) C: EDKAQELARLEGEVRSLLKDISQKVAVYSTCL
B: ASLALSASIGRVRELCAQARGAASKVKV
D: MDYNRDIEEIMKCIRNLEDIRKTLPSGCFNT
input PDB
Selected Chain(s) B,C,D
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues LR73C,FK74D
Energy difference between WT (input) and mutated protein (by FoldX) -1.01581 kcal/mol
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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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]       FoldX:    Building mutant model                                                       (00:00:43)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2242c1f023367a3/tmp/folded.pdb                (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)
Show buried residues
Minimal score value
-4.0656
Maximal score value
1.4576
Average score
-1.5213
Total score value
-138.4383
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
54 A B -0.3132
55 S B 0.2885
56 L B 1.4576
57 A B 0.5207
58 L B 0.0000
59 S B -0.0397
60 A B -0.0537
61 S B -0.6933
62 I B 0.0000
63 G B -1.8738
64 R B -2.3614
65 V B 0.0000
66 R B -2.8339
67 E B -3.1985
68 L B 0.0000
69 C B 0.0000
70 A B -1.8706
71 Q B -1.9985
72 A B 0.0000
73 R B -2.1814
74 G B -1.5453
75 A B -1.6832
76 A B 0.0000
77 S B -1.6042
78 K B -2.2195
79 V B 0.0000
80 K B -1.2967
81 V B 0.6398
42 E C -3.3067
43 D C -3.5974
44 K C -3.1062
45 A C -2.4471
46 Q C -3.3624
47 E C -3.1080
48 L C 0.0000
49 A C -2.0859
50 R C -2.8786
51 L C -1.8633
52 E C 0.0000
53 G C -2.1018
54 E C -2.4638
55 V C 0.0000
56 R C -2.4014
57 S C -2.0434
58 L C 0.0000
59 L C -2.3843
60 K C -3.0067
61 D C -2.6950
62 I C 0.0000
63 S C -2.1025
64 Q C -2.0254
65 K C -1.5877
66 V C 0.0000
67 A C -0.4195
68 V C -0.0249
69 Y C -0.8374
70 S C -0.9731
71 T C -0.5895
72 C C -0.9817
73 R C -2.1277 mutated: LR73C
46 M D -0.6745
47 D D -2.4902
48 Y D -2.1284
49 N D -3.0464
50 R D -3.8962
51 D D -3.4200
52 I D 0.0000
53 E D -4.0656
54 E D -3.8185
55 I D 0.0000
56 M D -2.2647
57 K D -3.1837
58 C D -2.4909
59 I D 0.0000
60 R D -2.9167
61 N D -2.7009
62 L D 0.0000
63 E D -2.8749
64 D D -3.2114
65 I D -2.0132
66 R D -2.6201
67 K D -2.7107
68 T D -1.2517
69 L D 0.0000
70 P D -0.4884
71 S D -0.7078
72 G D -0.6854
73 C D -1.2378
74 K D -2.3996 mutated: FK74D
75 N D -2.3876
76 T D -1.3713
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 -1.8618 1.8011 View CSV PDB
4.5 -1.9657 1.8011 View CSV PDB
5.0 -2.0901 1.8011 View CSV PDB
5.5 -2.214 1.8011 View CSV PDB
6.0 -2.3117 1.8011 View CSV PDB
6.5 -2.3612 1.8011 View CSV PDB
7.0 -2.3603 1.8011 View CSV PDB
7.5 -2.3242 1.8011 View CSV PDB
8.0 -2.2669 1.8011 View CSV PDB
8.5 -2.1931 1.8011 View CSV PDB
9.0 -2.1038 1.8011 View CSV PDB