Project name: 97a1b8b828ed25f [mutate: FK74D, LR73C] [mutate: AC54B, AC45C] [mutate: LK56B]

Status: done

Started: 2025-05-17 07:44:09
Chain sequence(s) C: EDKCQELARLEGEVRSLLKDISQKVAVYSTCR
B: CSLALSASIGRVRELCAQARGAASKVKV
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 LK56B
Energy difference between WT (input) and mutated protein (by FoldX) -0.422379 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                                          (00:00:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ed63289e62af56e/tmp/folded.pdb                (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:20)
Show buried residues
Minimal score value
-4.0732
Maximal score value
0.6411
Average score
-1.6095
Total score value
-146.4608
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 C B -0.7423
55 S B -1.0286
56 K B -1.5828 mutated: LK56B
57 A B -0.8274
58 L B 0.0000
59 S B -1.0044
60 A B -0.8164
61 S B -1.1263
62 I B 0.0000
63 G B -1.8641
64 R B -2.3565
65 V B 0.0000
66 R B -2.8377
67 E B -3.2069
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 -3.1061
43 D C -3.4871
44 K C -2.9695
45 C C -2.5589
46 Q C -3.3034
47 E C -3.0482
48 L C 0.0000
49 A C -2.0504
50 R C -2.8522
51 L C -1.8426
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 -0.6916
47 D D -2.5010
48 Y D -2.1310
49 N D -3.0915
50 R D -3.9176
51 D D -3.4248
52 I D 0.0000
53 E D -4.0732
54 E D -3.8195
55 I D 0.0000
56 M D -2.2731
57 K D -3.1824
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 -2.0154 0.0 View CSV PDB
4.5 -2.1192 0.0 View CSV PDB
5.0 -2.2427 0.0 View CSV PDB
5.5 -2.3639 0.0 View CSV PDB
6.0 -2.4551 0.0 View CSV PDB
6.5 -2.4935 0.0 View CSV PDB
7.0 -2.4777 0.0 View CSV PDB
7.5 -2.4248 0.1516 View CSV PDB
8.0 -2.3502 0.4721 View CSV PDB
8.5 -2.2591 0.797 View CSV PDB
9.0 -2.1528 1.1211 View CSV PDB