Project name: 306637c6145c7fd [mutate: PC78A]

Status: done

Started: 2026-05-11 02:59:01
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 PC78A
Energy difference between WT (input) and mutated protein (by FoldX) 1.94142 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:56)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a31bf6c373dca9d/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)
Show buried residues
Minimal score value
-3.9765
Maximal score value
1.2429
Average score
-1.1657
Total score value
-149.2112
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 -0.8213
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 -3.7265
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 -1.5055
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 -2.2478
78 C A -1.4074 mutated: PC78A
79 D A -2.0469
80 G A -1.3979
81 A A -1.0858
82 L A 0.0000
83 Y A -0.6452
84 G A 0.0000
85 S A 0.2490
86 L A 1.2429
87 H A 0.2701
88 F A 0.7279
89 D A -0.9079
90 P A -1.2531
91 E A -2.6147
92 A A -1.7568
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 -1.7480
109 S A 0.0000
110 E A -3.2485
111 A A -2.1717
112 H A -1.8066
113 G A -1.6251
114 L A -1.3158
115 P A -1.1971
116 L A 0.0000
117 H A -0.6997
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 -2.0022
132 G A -1.4438
133 P A -1.1012
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 -0.7046 2.6694 View CSV PDB
4.5 -0.7957 2.554 View CSV PDB
5.0 -0.9095 2.417 View CSV PDB
5.5 -1.0283 2.2912 View CSV PDB
6.0 -1.1332 2.2093 View CSV PDB
6.5 -1.2109 2.172 View CSV PDB
7.0 -1.2606 2.138 View CSV PDB
7.5 -1.2929 2.0733 View CSV PDB
8.0 -1.3154 1.9833 View CSV PDB
8.5 -1.3282 1.8898 View CSV PDB
9.0 -1.3272 1.8143 View CSV PDB