Project name: 163b70e9b7a53fd [mutate: EI104A]

Status: done

Started: 2025-11-06 02:02:07
Chain sequence(s) A: SQQIYGVVYGNVTFHVPSNVPCKEVLWKKQKDKVAELENSEFRAFSSFKNRVYLDTVSCSLTIYNLTSSDEDEYEMESPNITDTMKFFLYVLES
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 EI104A
Energy difference between WT (input) and mutated protein (by FoldX) -2.70666 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:03)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:43)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:43)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:43)
[INFO]       FoldX:    Building mutant model                                                       (00:02:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/163b70e9b7a53fd/tmp/folded.pdb                (00:02:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:34)
Show buried residues
Minimal score value
-3.0649
Maximal score value
1.3411
Average score
-0.6224
Total score value
-58.5067
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
30 S A -1.2562
31 Q A -1.8951
32 Q A -1.3091
33 I A -0.0085
34 Y A 1.3411
35 G A 0.7751
36 V A 0.5718
37 V A 0.0410
38 Y A 0.5685
39 G A -0.1565
40 N A -0.7382
41 V A -0.1465
42 T A -0.0447
43 F A 0.0000
44 H A -1.0253
45 V A 0.0000
46 P A -0.4010
47 S A -0.1913
48 N A -0.2184
49 V A 1.0784
50 P A 0.1925
51 C A -0.5950
52 K A -1.9964
53 E A -2.0534
54 V A 0.0000
55 L A -0.5074
56 W A 0.0000
57 K A -1.9844
58 K A -2.2107
59 Q A -2.5893
60 K A -3.0649
61 D A -2.6729
62 K A -1.6621
63 V A 0.0000
64 A A 0.0000
65 E A 0.0000
66 L A -0.6879
67 E A -1.5528
68 N A -2.1149
69 S A -1.8437
70 E A -1.6119
71 F A 0.5931
72 R A -0.2398
73 A A -0.3469
74 F A -0.6998
75 S A -0.7623
76 S A -1.0405
77 F A 0.0000
78 K A -2.2932
79 N A -2.0462
80 R A -1.3443
81 V A -0.2434
82 Y A 0.8912
83 L A 0.0000
84 D A 0.1758
85 T A 0.1103
86 V A 0.7844
87 S A -0.0455
88 C A 0.0000
89 S A 0.0000
90 L A 0.0000
91 T A 0.1077
92 I A 0.0000
93 Y A -0.2828
94 N A -0.8153
95 L A 0.0000
96 T A -0.4033
97 S A -0.5307
98 S A -0.6344
99 D A 0.0000
100 E A -0.7872
101 D A -0.9893
102 E A -1.4272
103 Y A 0.0000
104 I A 0.0000 mutated: EI104A
105 M A 0.0000
106 E A -2.0972
107 S A -1.5712
108 P A -1.2962
109 N A -1.1027
110 I A -0.6757
111 T A -1.1110
112 D A -2.2251
113 T A -1.5932
114 M A -1.4062
115 K A -1.8688
116 F A 0.0000
117 F A -0.5922
118 L A 0.0000
119 Y A 0.5106
120 V A 0.0000
121 L A 0.3140
122 E A -1.1265
123 S A -0.4256
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 -0.394 3.0918 View CSV PDB
4.5 -0.4647 2.9311 View CSV PDB
5.0 -0.5519 2.7051 View CSV PDB
5.5 -0.6373 2.4514 View CSV PDB
6.0 -0.7004 2.2096 View CSV PDB
6.5 -0.7248 2.0192 View CSV PDB
7.0 -0.7112 2.0637 View CSV PDB
7.5 -0.6756 2.1192 View CSV PDB
8.0 -0.631 2.1785 View CSV PDB
8.5 -0.5814 2.239 View CSV PDB
9.0 -0.5264 2.3457 View CSV PDB