Project name: 97a1b8b828ed25f [mutate: FK74D, LR73C] [mutate: AC57B, AC45C] [mutate: CA57B, LC58B]

Status: done

Started: 2025-05-17 07:26:08
Chain sequence(s) C: EDKCQELARLEGEVRSLLKDISQKVAVYSTCR
B: ASLCLSASIGRVRELCAQARGAASKVKV
D: MDYNRDIEEIMKCIRNLEDIRKTLPSGCKNT
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 LC58B,CA57B
Energy difference between WT (input) and mutated protein (by FoldX) 1.49248 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
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 all 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]       FoldX:    Building mutant model                                                       (00:00:41)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5293e7ec1f497de/tmp/folded.pdb                (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)
Show buried residues
Minimal score value
-4.072
Maximal score value
1.4655
Average score
-1.52
Total score value
-138.3176
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 -0.2989
55 S B 0.3011
56 L B 1.4655
57 A B 0.5366 mutated: CA57B
58 C B 0.0000 mutated: LC58B
59 S B -0.0274
60 A B -0.0556
61 S B -0.6798
62 I B 0.0000
63 G B -1.8750
64 R B -2.3620
65 V B 0.0000
66 R B -2.8386
67 E B -3.2071
68 L B 0.0000
69 C B 0.0000
70 A B -1.8869
71 Q B -2.0307
72 A B 0.0000
73 R B -2.1892
74 G B -1.5571
75 A B -1.6951
76 A B 0.0000
77 S B -1.6061
78 K B -2.2179
79 V B 0.0000
80 K B -1.2967
81 V B 0.6411
42 E C -3.2815
43 D C -3.5766
44 K C -3.0877
45 C C -2.3631
46 Q C -3.3162
47 E C -3.0642
48 L C 0.0000
49 A C -2.0559
50 R C -2.8564
51 L C -1.8418
52 E C 0.0000
53 G C -2.0919
54 E C -2.4489
55 V C 0.0000
56 R C -2.4010
57 S C -2.0394
58 L C 0.0000
59 L C -2.3950
60 K C -3.0120
61 D C -2.7078
62 I C 0.0000
63 S C -2.1173
64 Q C -2.0398
65 K C -1.6120
66 V C 0.0000
67 A C -0.4246
68 V C -0.0277
69 Y C -0.8349
70 S C -0.9656
71 T C -0.5856
72 C C -0.9776
73 R C -2.1276
46 M D -0.6856
47 D D -2.4968
48 Y D -2.1269
49 N D -3.0909
50 R D -3.9135
51 D D -3.4279
52 I D 0.0000
53 E D -4.0720
54 E D -3.8192
55 I D 0.0000
56 M D -2.2739
57 K D -3.1830
58 C D -2.4981
59 I D 0.0000
60 R D -2.9534
61 N D -2.7072
62 L D 0.0000
63 E D -2.8780
64 D D -3.2129
65 I D -2.0053
66 R D -2.6271
67 K D -2.7082
68 T D -1.2485
69 L D 0.0000
70 P D -0.4891
71 S D -0.7063
72 G D -0.6738
73 C D -1.2342
74 K D -2.3964
75 N D -2.3851
76 T D -1.3724
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 -1.8624 1.8045 View CSV PDB
4.5 -1.9662 1.8045 View CSV PDB
5.0 -2.0905 1.8045 View CSV PDB
5.5 -2.214 1.8045 View CSV PDB
6.0 -2.3111 1.8045 View CSV PDB
6.5 -2.3601 1.8045 View CSV PDB
7.0 -2.3584 1.8045 View CSV PDB
7.5 -2.3216 1.8045 View CSV PDB
8.0 -2.2638 1.8045 View CSV PDB
8.5 -2.1898 1.8045 View CSV PDB
9.0 -2.1006 1.8045 View CSV PDB