Project name: cf8c5a813b9027b [mutate: YH25A, FY116A, VM100A, VM89A, LM88A]

Status: done

Started: 2026-08-09 10:15:15
Chain sequence(s) A: PHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCSSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQ
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues LM88A,VM89A,YH25A,VM100A,FY116A
Energy difference between WT (input) and mutated protein (by FoldX) 0.0283366 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 A 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                                          (00:01:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/df14971b2baf1b0/tmp/folded.pdb                (00:01:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:56)
Show buried residues
Minimal score value
-2.8349
Maximal score value
1.1817
Average score
-0.6649
Total score value
-95.0791
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
20 P A -0.4476
21 H A -0.7200
22 L A 0.1246
23 L A 0.9003
24 G A -0.1904
25 H A -0.7338 mutated: YH25A
26 S A -0.5971
27 E A -0.9832
28 K A -0.4004
29 I A 0.0797
30 C A -0.4017
31 Q A -1.0359
32 I A 0.0000
33 D A -2.4114
34 R A -2.8165
35 L A 0.0000
36 I A -0.2848
37 H A 0.0000
38 V A 0.0000
39 S A 0.0000
40 S A -0.3863
41 W A -0.5182
42 L A 0.0000
43 R A -2.2944
44 N A -2.5184
45 H A -2.3644
46 S A -1.8168
47 Q A -2.4036
48 F A -1.5578
49 Q A -1.6890
50 G A -0.1978
51 Y A 1.0631
52 V A 0.0000
53 G A -1.2979
54 Q A -1.3640
55 R A -2.4590
56 G A -2.2564
57 G A -2.3795
58 R A -2.3379
59 S A -1.6508
60 Q A -2.1639
61 V A 0.0000
62 S A -0.7780
63 Y A -0.2613
64 Y A 0.3888
65 P A -0.5033
66 A A -0.7882
67 E A -2.0488
68 N A -1.5284
69 S A -0.8269
70 Y A 0.2857
71 S A -0.7859
72 R A -1.5034
73 W A 0.1859
74 S A -0.2895
75 G A -0.0988
76 L A 0.4332
77 L A 0.2665
78 S A -0.0116
79 P A 0.0000
80 C A 0.3365
81 D A 0.0000
82 A A 0.0000
83 D A 0.3405
84 W A 0.4524
85 L A 0.4064
86 G A 0.2249
87 M A 0.7270
88 M A 1.1817 mutated: LM88A
89 M A 1.0053 mutated: VM89A
90 V A 0.1844
91 K A -1.6230
92 K A -2.2220
93 A A -1.3986
94 K A -1.2581
95 G A -0.8433
96 S A -0.4406
97 D A 0.0181
98 M A 0.7511
99 I A 0.5321
100 M A 0.5116 mutated: VM100A
101 P A -0.0440
102 G A -0.0321
103 P A -0.3931
104 S A -1.2527
105 Y A 0.0000
106 K A -2.7870
107 G A -2.1661
108 K A -1.7797
109 V A 0.0000
110 F A 0.0000
111 F A 0.0000
112 E A -0.1371
113 R A -0.1727
114 P A -0.0255
115 T A -0.0181
116 Y A 0.4512 mutated: FY116A
117 D A -1.2722
118 G A 0.0000
119 Y A -0.3140
120 V A 0.0000
121 G A 0.0000
122 W A -0.2896
123 G A -0.3194
124 C A -0.3334
125 S A -0.9345
126 S A -1.3040
127 G A -1.4526
128 K A -1.6627
129 S A 0.0000
130 R A -1.7187
131 T A -2.1070
132 E A -2.8349
133 S A -1.7613
134 G A -1.4056
135 E A -1.2390
136 L A 0.3116
137 C A -0.2247
138 S A -1.1349
139 S A -1.5482
140 D A -2.5445
141 S A -1.6137
142 G A -1.4771
143 T A -1.1588
144 S A -1.0079
145 S A -0.3541
146 G A -0.1861
147 L A 0.6885
148 L A 0.0000
149 P A -1.0792
150 S A 0.0000
151 D A -2.4838
152 R A -1.8896
153 V A 0.0000
154 L A 0.0000
155 W A 0.0000
156 I A 0.0514
157 G A -0.5380
158 D A -1.0883
159 V A 0.0840
160 A A 0.0874
161 C A -0.1965
162 Q A -0.9820
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 -0.5965 2.1104 View CSV PDB
4.5 -0.6614 2.1104 View CSV PDB
5.0 -0.7355 2.1104 View CSV PDB
5.5 -0.8065 2.1104 View CSV PDB
6.0 -0.8648 2.1104 View CSV PDB
6.5 -0.9049 2.1104 View CSV PDB
7.0 -0.9275 2.1104 View CSV PDB
7.5 -0.9387 2.1104 View CSV PDB
8.0 -0.9425 2.1104 View CSV PDB
8.5 -0.9372 2.1104 View CSV PDB
9.0 -0.9197 2.1104 View CSV PDB