Project name: 288da7005eb9885 [mutate: MI114A]

Status: done

Started: 2025-11-06 02:09:38
Chain sequence(s) A: FSQQIYGVVYGNVTFHVPSNVPLKEVLWKKQKDKVAELENSEFRAFSSFKNRVYLDTVSGSLTIYNLTSSDEDEYEMESPNITDTMKFFLYVLES
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage Used: no changes made
Dynamic mode No
Automated mutations No
Mutated residues MI114A
Energy difference between WT (input) and mutated protein (by FoldX) 0.447188 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:02)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       FoldX:    Building mutant model                                                       (00:02:51)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/288da7005eb9885/tmp/folded.pdb                (00:02:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:03)
Show buried residues
Minimal score value
-4.0451
Maximal score value
1.676
Average score
-0.7765
Total score value
-73.7702
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
29 F A 1.5113
30 S A 0.0163
31 Q A -0.9000
32 Q A -0.3567
33 I A 0.3169
34 Y A 1.6760
35 G A 0.9329
36 V A 1.0482
37 V A 0.5460
38 Y A 0.7966
39 G A 0.2103
40 N A -0.7378
41 V A 0.0000
42 T A -0.1448
43 F A 0.0000
44 H A -1.0847
45 V A 0.0000
46 P A -0.6542
47 S A -0.5383
48 N A -0.7747
49 V A -0.0153
50 P A -0.2376
51 L A 0.0000
52 K A -3.3220
53 E A -3.6402
54 V A 0.0000
55 L A -1.2433
56 W A 0.0000
57 K A -2.5386
58 K A -2.6338
59 Q A -2.9743
60 K A -3.4846
61 D A -3.4821
62 K A -2.5562
63 V A 0.0000
64 A A 0.0000
65 E A -1.8166
66 L A 0.0000
67 E A -4.0451
68 N A -3.4487
69 S A -2.8405
70 E A -3.1936
71 F A -1.4066
72 R A -2.0468
73 A A -1.2751
74 F A -1.3297
75 S A -1.0938
76 S A -0.9685
77 F A 0.0000
78 K A -2.4557
79 N A -2.1780
80 R A -1.2833
81 V A -0.4315
82 Y A 0.7730
83 L A 0.0000
84 D A 0.3990
85 T A -0.0887
86 V A 1.1946
87 S A 0.1016
88 G A 0.0000
89 S A 0.0000
90 L A 0.0000
91 T A 0.0880
92 I A 0.0000
93 Y A -0.2358
94 N A -0.7399
95 L A 0.0000
96 T A -0.2348
97 S A -0.3088
98 S A -0.6339
99 D A 0.0000
100 E A -0.7482
101 D A -1.0517
102 E A -1.6483
103 Y A 0.0000
104 E A -1.7577
105 M A 0.0000
106 E A -1.7469
107 S A -1.7322
108 P A -1.6850
109 N A -1.9582
110 I A -0.9779
111 T A -1.2113
112 D A -2.0678
113 T A -1.2863
114 I A -0.7396 mutated: MI114A
115 K A -1.2320
116 F A 0.0000
117 F A -0.1325
118 L A 0.0000
119 Y A 0.6863
120 V A 0.0000
121 L A 0.8169
122 E A -0.9277
123 S A -0.6062
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 -0.55 3.7231 View CSV PDB
4.5 -0.6332 3.7235 View CSV PDB
5.0 -0.7401 3.7247 View CSV PDB
5.5 -0.849 3.7283 View CSV PDB
6.0 -0.9358 3.7379 View CSV PDB
6.5 -0.9816 3.7589 View CSV PDB
7.0 -0.9844 3.7927 View CSV PDB
7.5 -0.9579 3.8348 View CSV PDB
8.0 -0.9166 3.8807 View CSV PDB
8.5 -0.8673 3.9278 View CSV PDB
9.0 -0.8108 3.9751 View CSV PDB