Project name: 306637c6145c7fd [mutate: LR86A]

Status: done

Started: 2026-05-11 03:23:25
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 LR86A
Energy difference between WT (input) and mutated protein (by FoldX) -0.415794 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                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/469635e344e943b/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)
Show buried residues
Minimal score value
-3.9573
Maximal score value
1.2378
Average score
-1.2567
Total score value
-160.8544
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 -2.0484
19 R A -1.5022
20 Y A -0.5183
21 L A 0.0000
22 Y A -0.8213
23 T A 0.0000
24 D A -2.4321
25 D A -3.2488
26 A A -2.9402
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 -3.7121
37 E A -3.9573
38 D A -3.3335
39 G A 0.0000
40 T A -1.6741
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 -1.3227
49 P A -0.9428
50 E A -1.5272
51 S A 0.0000
52 L A -0.6695
53 L A 0.0000
54 Q A -0.9084
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 -1.5055
62 V A -1.6567
63 I A -0.7539
64 Q A 0.0000
65 I A 0.0000
66 L A -0.0516
67 G A 0.0000
68 V A -0.2051
69 K A -1.6610
70 T A 0.0000
71 S A -1.1216
72 R A -1.5290
73 F A -0.1606
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 -0.5861
84 G A 0.0000
85 S A -1.3796
86 R A -2.1213 mutated: LR86A
87 H A -1.3686
88 F A -0.0167
89 D A -1.2810
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 -2.6606
97 E A -0.9493
98 L A 0.7771
99 L A 1.2378
100 L A -0.2186
101 E A -2.0789
102 D A -2.4136
103 G A -1.3094
104 Y A -0.3485
105 N A 0.0000
106 V A 0.0000
107 Y A 0.0000
108 Q A -1.7444
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 -1.4614
115 P A -1.1907
116 L A 0.0000
117 H A -0.6982
118 L A -0.5225
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 -2.0007
132 G A -1.4438
133 P A -1.0997
134 A A 0.0000
135 R A -1.3964
136 F A 0.0000
137 L A 0.0466
138 P A -0.0700
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 -0.8185 2.187 View CSV PDB
4.5 -0.9086 2.0401 View CSV PDB
5.0 -1.0211 1.8461 View CSV PDB
5.5 -1.1384 1.6322 View CSV PDB
6.0 -1.2424 1.4238 View CSV PDB
6.5 -1.3194 1.2453 View CSV PDB
7.0 -1.3688 1.1124 View CSV PDB
7.5 -1.401 1.0246 View CSV PDB
8.0 -1.4241 1.0246 View CSV PDB
8.5 -1.4376 1.1431 View CSV PDB
9.0 -1.4377 1.3775 View CSV PDB