Project name: fc4bf0a46248896 [mutate: CA133A] [mutate: AD133A]

Status: done

Started: 2026-08-20 07:21:56
Chain sequence(s) A: QVQLQESGGGLVQAGGSLRLSCAASGRTHGMYAMGWFRQAPGKEREFVAVQDLTASNTHYSSAVKGRFTISRDNAKNTAYLQMNNLKPEDTAVYYCAAGPTIMSGSYNSARDYDYWGQGTQVTVSSACPGCAA
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues AD133A
Energy difference between WT (input) and mutated protein (by FoldX) 0.143163 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                                                       (00:00:27)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/23c6823e52e93d7/tmp/folded.pdb                (00:00:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:58)
Show buried residues
Minimal score value
-2.2797
Maximal score value
1.5427
Average score
-0.3424
Total score value
-45.5397
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
1 Q A -1.1636
2 V A -0.3139
3 Q A -1.1635
4 L A 0.0000
5 Q A -1.1983
6 E A 0.0000
7 S A -0.2344
8 G A -0.3747
9 G A -0.2738
10 G A 0.0797
11 L A 1.5427
12 V A 0.2390
13 Q A -1.1745
14 A A -0.2908
15 G A -0.6620
16 G A -0.1806
17 S A -0.1659
18 L A -0.0075
19 R A -1.1139
20 L A 0.0000
21 S A -0.0334
22 C A 0.0000
23 A A 0.0316
24 A A 0.0000
25 S A -0.3006
26 G A -0.7229
27 R A -1.3744
28 T A -0.4913
29 H A -1.0654
30 G A -0.5171
31 M A 0.0000
32 Y A 0.1923
33 A A 0.0000
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -0.4549
40 A A -0.1016
41 P A -0.3408
42 G A -0.8316
43 K A -2.1281
44 E A -2.2797
45 R A -1.3229
46 E A -1.0880
47 F A 0.0093
48 V A 0.0000
49 A A 0.0000
50 V A 0.0000
51 Q A 0.0000
52 D A -0.0835
53 L A 0.6697
54 T A 0.0700
55 A A -0.0137
56 S A -0.3648
57 N A -0.9091
58 T A -0.2324
59 H A -0.2178
60 Y A 0.1878
61 S A -0.0274
62 S A -0.2116
63 A A 0.0012
64 V A 0.0000
65 K A -1.7865
66 G A -0.8433
67 R A -0.4199
68 F A 0.0000
69 T A -0.0490
70 I A 0.0000
71 S A -0.1232
72 R A -0.3568
73 D A -0.8593
74 N A -1.0483
75 A A -0.4200
76 K A -1.7599
77 N A -0.8092
78 T A 0.0000
79 A A 0.0000
80 Y A 0.1320
81 L A 0.0000
82 Q A -0.4022
83 M A 0.0000
84 N A -0.7604
85 N A -1.4356
86 L A 0.0000
87 K A -1.7160
88 P A -0.7387
89 E A -1.8359
90 D A 0.0000
91 T A -0.0253
92 A A 0.0000
93 V A 0.2672
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 P A -0.2655
101 T A -0.0562
102 I A 0.4420
103 M A 1.0570
104 S A -0.1017
105 G A -0.5136
106 S A 0.0248
107 Y A -0.0141
108 N A -1.2406
109 S A -0.2830
110 A A -0.3230
111 R A -1.8814
112 D A -0.5716
113 Y A 0.0000
114 D A -1.7514
115 Y A -0.0728
116 W A 0.3087
117 G A -0.2165
118 Q A -1.2224
119 G A -0.3066
120 T A 0.0000
121 Q A -1.1367
122 V A 0.0000
123 T A 0.1386
124 V A 0.0000
125 S A -0.2870
126 S A -0.2255
127 A A 0.0616
128 C A 0.2311
129 P A -0.2908
130 G A -0.3788
131 C A 0.6524
132 A A -0.1408
133 D A -1.7785 mutated: AD133A
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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 -0.2727 1.8973 View CSV PDB
4.5 -0.2859 1.8973 View CSV PDB
5.0 -0.302 1.8973 View CSV PDB
5.5 -0.3168 1.8973 View CSV PDB
6.0 -0.3262 1.8973 View CSV PDB
6.5 -0.3282 1.8973 View CSV PDB
7.0 -0.3245 1.8973 View CSV PDB
7.5 -0.3179 1.8973 View CSV PDB
8.0 -0.3101 1.8973 View CSV PDB
8.5 -0.3014 1.8973 View CSV PDB
9.0 -0.2918 1.8973 View CSV PDB