Project name: 306637c6145c7fd [mutate: LR98A]

Status: done

Started: 2026-05-11 02:55:02
Chain sequence(s) A: GQVRQRYLYTDDAQQTEAHLEIREDGTVGGAADQSPESLLQLKALKPGVIQILGVKTSRFLCQRPDGALYGSLHFDPEACSFRELLLEDGYNVYQSEAHGLPLHLPGNKSPHRDPAPRGPARFLPLPG
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 LR98A
Energy difference between WT (input) and mutated protein (by FoldX) 0.765153 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                                                       (00:00:48)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fe0cacc409a60dd/tmp/folded.pdb                (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)
Show buried residues
Minimal score value
-3.9765
Maximal score value
1.2429
Average score
-1.2611
Total score value
-161.4231
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
14 G A -1.2039
15 Q A -1.3363
16 V A -0.9769
17 R A -2.5737
18 Q A -2.0361
19 R A -1.5022
20 Y A -0.5183
21 L A 0.0000
22 Y A -0.8115
23 T A 0.0000
24 D A -2.4160
25 D A -3.2351
26 A A -2.9333
27 Q A -3.1798
28 Q A -2.7889
29 T A -2.3656
30 E A -3.3522
31 A A -2.4336
32 H A -1.5132
33 L A 0.0000
34 E A -1.5290
35 I A 0.0000
36 R A -3.7265
37 E A -3.9765
38 D A -3.3430
39 G A 0.0000
40 T A -1.6740
41 V A 0.0000
42 G A -0.8740
43 G A -1.4389
44 A A -1.3991
45 A A -1.5276
46 D A -2.6316
47 Q A -1.9605
48 S A -1.3258
49 P A -0.9339
50 E A -1.5248
51 S A 0.0000
52 L A -0.6507
53 L A 0.0000
54 Q A -0.8860
55 L A -1.0626
56 K A -1.0178
57 A A -0.8506
58 L A -0.5531
59 K A -1.8342
60 P A -1.3474
61 G A -1.9486
62 V A -1.6567
63 I A -0.7539
64 Q A 0.0000
65 I A 0.0000
66 L A 0.3121
67 G A 0.0000
68 V A -0.1371
69 K A -1.6564
70 T A -1.6309
71 S A -0.4674
72 R A -0.4192
73 F A 0.7009
74 L A 0.0000
75 C A 0.0000
76 Q A 0.0000
77 R A -2.4528
78 P A -2.2634
79 D A -2.4371
80 G A -1.6404
81 A A -1.1852
82 L A 0.0000
83 Y A -0.5968
84 G A 0.0000
85 S A 0.2490
86 L A 1.2429
87 H A 0.2701
88 F A 0.7278
89 D A -0.9082
90 P A -1.2533
91 E A -2.6919
92 A A -1.8632
93 C A 0.0000
94 S A 0.0000
95 F A 0.0000
96 R A -3.4036
97 E A -2.4118
98 R A -2.2214 mutated: LR98A
99 L A -0.3071
100 L A -1.1569
101 E A -2.4852
102 D A -2.4892
103 G A -1.3797
104 Y A -0.8742
105 N A 0.0000
106 V A 0.0000
107 Y A 0.0000
108 Q A -2.2306
109 S A 0.0000
110 E A -3.2459
111 A A -2.2951
112 H A -1.9804
113 G A -1.7260
114 L A -1.4569
115 P A -1.1793
116 L A 0.0000
117 H A -0.6799
118 L A -0.5184
119 P A -0.9056
120 G A -1.5271
121 N A -1.8426
122 K A -3.2318
123 S A -2.2441
124 P A -2.5292
125 H A -2.8147
126 R A -3.6343
127 D A -3.6585
128 P A -2.2348
129 A A -1.1687
130 P A -1.3225
131 R A -1.9919
132 G A -1.4178
133 P A -1.0457
134 A A 0.0000
135 R A -1.6539
136 F A 0.0000
137 L A 0.0617
138 P A -0.0632
139 L A -0.0259
140 P A -0.9858
141 G A -1.4412
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 -0.825 2.6743 View CSV PDB
4.5 -0.9159 2.5606 View CSV PDB
5.0 -1.0297 2.4242 View CSV PDB
5.5 -1.1483 2.298 View CSV PDB
6.0 -1.2531 2.2151 View CSV PDB
6.5 -1.3306 2.1775 View CSV PDB
7.0 -1.3802 2.1442 View CSV PDB
7.5 -1.4125 2.0803 View CSV PDB
8.0 -1.4353 1.9903 View CSV PDB
8.5 -1.4484 1.8959 View CSV PDB
9.0 -1.4481 1.818 View CSV PDB