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

Status: done

Started: 2025-05-17 07:38:56
Chain sequence(s) C: EDKAQELARLEGEVRSLLKDISQKVAVYSTCR
B: ASLALSASIGRVRELCAQARGAASKVKV
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 AC45C,AC54B
Energy difference between WT (input) and mutated protein (by FoldX) 0.594633 kcal/mol
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                                                       (00:00:39)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/418f21da5ac1224/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:08)
Show buried residues
Minimal score value
-4.0752
Maximal score value
1.6472
Average score
-1.4969
Total score value
-136.2137
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 0.2805 mutated: AC54B
55 S B 0.5833
56 L B 1.6472
57 A B 0.7324
58 L B 0.0000
59 S B 0.0504
60 A B 0.0027
61 S B -0.6809
62 I B 0.0000
63 G B -1.8736
64 R B -2.3611
65 V B 0.0000
66 R B -2.8358
67 E B -3.2027
68 L B 0.0000
69 C B 0.0000
70 A B -1.8790
71 Q B -2.0145
72 A B 0.0000
73 R B -2.1839
74 G B -1.5511
75 A B -1.6876
76 A B 0.0000
77 S B -1.6045
78 K B -2.2186
79 V B 0.0000
80 K B -1.2967
81 V B 0.6411
42 E C -3.1114
43 D C -3.4922
44 K C -2.9771
45 C C -2.2318 mutated: AC45C
46 Q C -3.3094
47 E C -3.0597
48 L C 0.0000
49 A C -2.0553
50 R C -2.8580
51 L C -1.8476
52 E C 0.0000
53 G C -2.0958
54 E C -2.4553
55 V C 0.0000
56 R C -2.4002
57 S C -2.0394
58 L C 0.0000
59 L C -2.3873
60 K C -3.0078
61 D C -2.6984
62 I C 0.0000
63 S C -2.1048
64 Q C -2.0257
65 K C -1.5830
66 V C 0.0000
67 A C -0.4152
68 V C -0.0148
69 Y C -0.8280
70 S C -0.9644
71 T C -0.5860
72 C C -0.9769
73 R C -2.1276
46 M D -0.6920
47 D D -2.5061
48 Y D -2.1401
49 N D -3.0928
50 R D -3.9186
51 D D -3.4329
52 I D 0.0000
53 E D -4.0752
54 E D -3.8196
55 I D 0.0000
56 M D -2.2675
57 K D -3.1805
58 C D -2.4927
59 I D 0.0000
60 R D -2.9273
61 N D -2.6946
62 L D 0.0000
63 E D -2.8691
64 D D -3.2039
65 I D -1.9973
66 R D -2.6106
67 K D -2.7038
68 T D -1.2457
69 L D 0.0000
70 P D -0.4825
71 S D -0.6997
72 G D -0.6680
73 C D -1.2334
74 K D -2.3965
75 N D -2.3854
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 -1.8297 2.0333 View CSV PDB
4.5 -1.9335 2.0333 View CSV PDB
5.0 -2.0579 2.0333 View CSV PDB
5.5 -2.1817 2.0333 View CSV PDB
6.0 -2.2793 2.0333 View CSV PDB
6.5 -2.329 2.0333 View CSV PDB
7.0 -2.3282 2.0333 View CSV PDB
7.5 -2.2921 2.0333 View CSV PDB
8.0 -2.235 2.0333 View CSV PDB
8.5 -2.1613 2.0333 View CSV PDB
9.0 -2.0722 2.0333 View CSV PDB