Project name: 1ea5c19dcad75c4 [mutate: LT88A, YW25A, VM89A, VM100A] [mutate: FY116A]

Status: done

Started: 2026-08-09 10:05:53
Chain sequence(s) A: PHLLGWSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMTMVKKAKGSDMIMPGPSYKGKVFFERPTFDGYVGWGCSSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQ
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) 0.151175 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                                       (00:00:40)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5bf8a94cd91eca3/tmp/folded.pdb                (00:00:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:15)
Show buried residues
Minimal score value
-2.8802
Maximal score value
1.4459
Average score
-0.6559
Total score value
-93.8004
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 -0.7196
22 L A 0.4673
23 L A 1.4459
24 G A 0.8024
25 W A 1.2889
26 S A 0.2833
27 E A -0.4272
28 K A 0.1294
29 I A 0.1113
30 C A -0.3358
31 Q A -0.9673
32 I A 0.0000
33 D A -2.5278
34 R A -2.8802
35 L A 0.0000
36 I A -0.2959
37 H A 0.0000
38 V A 0.0000
39 S A 0.0000
40 S A -0.4090
41 W A -0.6201
42 L A -1.2388
43 R A -2.2755
44 N A -2.5219
45 H A -2.3610
46 S A -1.8071
47 Q A -2.3910
48 F A -1.5381
49 Q A -1.6687
50 G A -0.1889
51 Y A 1.0702
52 V A 0.0000
53 G A -1.3094
54 Q A -1.3806
55 R A -2.4678
56 G A -2.2624
57 G A -2.3834
58 R A -2.3398
59 S A -1.6515
60 Q A -2.1649
61 V A 0.0000
62 S A -0.7685
63 Y A -0.2446
64 Y A 0.4227
65 P A -0.4882
66 A A -0.7761
67 E A -2.0429
68 N A -1.5260
69 S A -0.8326
70 Y A 0.2703
71 S A -0.7925
72 R A -1.5067
73 W A 0.1825
74 S A -0.2967
75 G A -0.1086
76 L A 0.4154
77 L A 0.2381
78 S A -0.0243
79 P A 0.1901
80 C A 0.0000
81 D A 0.0000
82 A A 0.0000
83 D A 0.4515
84 W A 0.4189
85 L A 0.5434
86 G A 0.1558
87 M A 0.5769
88 T A 0.5974
89 M A 0.7412
90 V A 0.0074
91 K A -1.9308
92 K A -2.3304
93 A A -1.4667
94 K A -1.3210
95 G A -0.8515
96 S A -0.4495
97 D A -0.0019
98 M A 0.7328
99 I A 0.5064
100 M A 0.4619
101 P A -0.0723
102 G A -0.0543
103 P A -0.4020
104 S A -1.2535
105 Y A 0.0000
106 K A -2.7895
107 G A -2.1675
108 K A -1.7918
109 V A 0.0000
110 F A 0.0000
111 F A 0.0000
112 E A -0.1524
113 R A -0.1534
114 P A 0.0301
115 T A 0.0252
116 Y A 0.4652 mutated: FY116A
117 D A -1.2959
118 G A -0.4685
119 Y A -0.2547
120 V A 0.0000
121 G A -0.6837
122 W A -0.3708
123 G A -0.3840
124 C A -0.3490
125 S A -0.9292
126 S A -1.3110
127 G A -1.4516
128 K A -1.6716
129 S A 0.0000
130 R A -1.7352
131 T A -2.1097
132 E A -2.8368
133 S A -1.7646
134 G A -1.4121
135 E A -1.2404
136 L A 0.3097
137 C A -0.2374
138 S A -1.1367
139 S A -1.5488
140 D A -2.5448
141 S A -1.6135
142 G A -1.4768
143 T A -1.1661
144 S A -1.0152
145 S A -0.3673
146 G A -0.2071
147 L A 0.6441
148 L A 0.0000
149 P A -1.0928
150 S A 0.0000
151 D A -2.4851
152 R A -1.8912
153 V A 0.0000
154 L A 0.0000
155 W A 0.0000
156 I A 0.0432
157 G A -0.5402
158 D A -1.0931
159 V A 0.0660
160 A A 0.0804
161 C A -0.1498
162 Q A -0.9635
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 -0.5076 3.6845 View CSV PDB
4.5 -0.572 3.6087 View CSV PDB
5.0 -0.6472 3.5106 View CSV PDB
5.5 -0.721 3.4086 View CSV PDB
6.0 -0.7821 3.3217 View CSV PDB
6.5 -0.8227 3.2676 View CSV PDB
7.0 -0.8436 3.2508 View CSV PDB
7.5 -0.8519 3.2589 View CSV PDB
8.0 -0.8523 3.2781 View CSV PDB
8.5 -0.8439 3.3013 View CSV PDB
9.0 -0.8237 3.3255 View CSV PDB