Project name: 13fdfa676ce6fcc [mutate: LT88A, VN89A, YH25A] [mutate: FY116A]

Status: done

Started: 2026-08-09 15:46:37
Chain sequence(s) A: PHLLGHSEKICQIDRLDHVSSWLRNHTQFQGYVGQRKGRSQVSYYPAENSYSRWSGLLSPCDADWLGMTNVKKAKDSDMIVPGPSYKGKVFFERPTFDGYVAWGCSSGKSRTESGEYCSSDSSVSSGLLPADRVLWIGDVACQ
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 FY116A
Energy difference between WT (input) and mutated protein (by FoldX) 0.0663858 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 globular. Max 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/39f17be9971d916/tmp/folded.pdb                (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:23)
Show buried residues
Minimal score value
-3.4981
Maximal score value
0.7915
Average score
-0.9059
Total score value
-129.5475
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 -0.4590
21 H A -0.5921
22 L A -0.0727
23 L A 0.7915
24 G A -0.4360
25 H A -1.0259
26 S A -0.9462
27 E A -1.4717
28 K A -0.8792
29 I A -0.3001
30 C A -0.9178
31 Q A -1.7128
32 I A 0.0000
33 D A -2.7819
34 R A -3.4981
35 L A 0.0000
36 D A -1.9381
37 H A 0.0000
38 V A 0.0000
39 S A -1.0325
40 S A -1.1307
41 W A -1.3107
42 L A 0.0000
43 R A -3.2011
44 N A -2.9042
45 H A -2.3060
46 T A -1.9901
47 Q A -2.7593
48 F A 0.0000
49 Q A -1.9339
50 G A -0.4452
51 Y A 0.6561
52 V A 0.0000
53 G A -2.0335
54 Q A -1.6688
55 R A -2.7918
56 K A -3.0160
57 G A -3.0222
58 R A -2.4243
59 S A -1.9365
60 Q A -1.9708
61 V A -1.0964
62 S A -0.3681
63 Y A -0.0408
64 Y A 0.5999
65 P A -0.6308
66 A A -0.9210
67 E A -2.3441
68 N A -2.3856
69 S A -1.3495
70 Y A -0.3904
71 S A -1.1935
72 R A -1.6409
73 W A 0.2570
74 S A -0.3261
75 G A -0.1220
76 L A 0.2864
77 L A 0.1791
78 S A 0.0000
79 P A -0.0381
80 C A 0.0000
81 D A 0.0000
82 A A 0.0000
83 D A -0.1867
84 W A 0.2653
85 L A 0.2285
86 G A -0.2350
87 M A -0.1422
88 T A -0.6296
89 N A -1.6072
90 V A -1.2898
91 K A -2.7688
92 K A -3.0501
93 A A -2.3709
94 K A -3.1893
95 D A -2.8243
96 S A -1.4949
97 D A -0.9762
98 M A 0.2697
99 I A 0.5625
100 V A 0.4390
101 P A -0.0024
102 G A 0.0018
103 P A -0.4372
104 S A -1.4144
105 Y A 0.0000
106 K A -2.7373
107 G A -2.0422
108 K A -1.6573
109 V A 0.0000
110 F A 0.0000
111 F A 0.0000
112 E A -0.3933
113 R A -0.5341
114 P A -0.2947
115 T A -0.1675
116 Y A 0.4270 mutated: FY116A
117 D A -1.3264
118 G A -1.0066
119 Y A -0.9724
120 V A 0.0000
121 A A 0.0000
122 W A -0.4523
123 G A -0.1550
124 C A 0.0000
125 S A -1.2899
126 S A -1.3968
127 G A -1.5057
128 K A -1.6231
129 S A 0.0000
130 R A -1.6543
131 T A -2.0574
132 E A -2.8649
133 S A -1.7740
134 G A 0.0000
135 E A -1.3132
136 Y A 0.0199
137 C A -0.7545
138 S A -0.9743
139 S A -1.3593
140 D A -2.0111
141 S A -1.2793
142 S A -1.0579
143 V A 0.0000
144 S A -0.8479
145 S A -0.1261
146 G A -0.0435
147 L A 0.5052
148 L A 0.0000
149 P A -1.3830
150 A A 0.0000
151 D A -2.4388
152 R A -1.6316
153 V A 0.0000
154 L A 0.0000
155 W A 0.0000
156 I A 0.0000
157 G A -0.7602
158 D A -1.4201
159 V A -0.1143
160 A A -0.0491
161 C A -0.1914
162 Q A -1.0001
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 -0.9638 2.0877 View CSV PDB
4.5 -1.0432 2.0877 View CSV PDB
5.0 -1.1325 2.0877 View CSV PDB
5.5 -1.2163 2.0877 View CSV PDB
6.0 -1.2825 2.0877 View CSV PDB
6.5 -1.3231 2.0877 View CSV PDB
7.0 -1.3408 2.0877 View CSV PDB
7.5 -1.3456 2.0877 View CSV PDB
8.0 -1.3432 2.0877 View CSV PDB
8.5 -1.332 2.0877 View CSV PDB
9.0 -1.3079 2.0877 View CSV PDB