Project name: 306637c6145c7fd [mutate: AY134A]

Status: done

Started: 2026-05-11 02:58:23
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 AY134A
Energy difference between WT (input) and mutated protein (by FoldX) -0.321255 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 globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:47)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d079da69885a7d8/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)
Show buried residues
Minimal score value
-3.9765
Maximal score value
1.2429
Average score
-1.1557
Total score value
-147.9266
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 -0.7911
23 T A 0.0000
24 D A -2.3715
25 D A -3.1481
26 A A -2.8905
27 Q A -3.1610
28 Q A -2.7756
29 T A -2.3561
30 E A -3.3441
31 A A -2.4263
32 H A -1.5075
33 L A 0.0000
34 E A -1.5329
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 -1.6727
41 V A 0.0000
42 G A -0.8505
43 G A -1.4437
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 -1.5055
62 V A -1.6567
63 I A -0.7539
64 Q A 0.0000
65 I A 0.0000
66 L A 0.3121
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 -2.4197
78 P A -2.2300
79 D A -2.3896
80 G A 0.0000
81 A A -1.1125
82 L A 0.0000
83 Y A -0.5888
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 -1.8521
93 C A 0.0000
94 S A 0.0000
95 F A 0.0000
96 R A -2.6592
97 E A -0.9493
98 L A 0.7777
99 L A 1.2378
100 L A -0.2180
101 E A -2.0789
102 D A -2.4136
103 G A -1.3094
104 Y A -0.3471
105 N A 0.0000
106 V A 0.0000
107 Y A 0.0000
108 Q A -1.7204
109 S A 0.0000
110 E A -3.2444
111 A A -2.2951
112 H A -1.9684
113 G A -1.7122
114 L A -1.3893
115 P A -1.0662
116 L A 0.0000
117 H A -0.5576
118 L A -0.4417
119 P A -0.8009
120 G A -1.3781
121 N A -1.5355
122 K A -3.0793
123 S A -2.1422
124 P A -2.4779
125 H A -2.8147
126 R A -3.6343
127 D A -3.6155
128 P A -2.1612
129 A A -1.0741
130 P A -1.1371
131 R A -1.5964
132 G A -1.2076
133 P A -0.9065
134 Y A -1.1346 mutated: AY134A
135 R A -1.2811
136 F A 0.0000
137 L A 0.0691
138 P A -0.0694
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 -0.6859 2.6473 View CSV PDB
4.5 -0.782 2.5259 View CSV PDB
5.0 -0.8992 2.3855 View CSV PDB
5.5 -1.0196 2.2573 View CSV PDB
6.0 -1.125 2.1733 View CSV PDB
6.5 -1.2026 2.1359 View CSV PDB
7.0 -1.2523 2.1041 View CSV PDB
7.5 -1.2845 2.0425 View CSV PDB
8.0 -1.3069 1.9555 View CSV PDB
8.5 -1.3185 1.8669 View CSV PDB
9.0 -1.3145 1.7989 View CSV PDB