Project name: 5f55f3730327f99

Status: done

Started: 2026-03-10 07:15:08
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGSFSSYAMGWFRQAPGKGRELVAAIDPGGNTVYGSSASRFTISRDNAKRMVYLQMNSLRAEDTAVYYCAASRSGRPGDLSYWDYWGQGTQVTVSS
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
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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5f55f3730327f99/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:15)
Show buried residues
Minimal score value
-2.7385
Maximal score value
1.0737
Average score
-0.789
Total score value
-94.6805
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 E A -2.3025
2 V A 0.0000
3 Q A -1.4076
4 L A 0.0000
5 V A 1.0737
6 E A 0.0000
7 S A -0.3964
8 G A -0.8954
9 G A -0.7213
10 G A 0.0777
11 L A 0.8763
12 V A 0.0000
13 Q A -1.4753
14 P A -1.8126
15 G A -1.5997
16 G A -1.1521
17 S A -1.4873
18 L A -0.9263
19 R A -1.8968
20 L A 0.0000
21 S A -0.2918
22 C A 0.0000
23 A A -0.2864
24 A A 0.0000
25 S A -1.2234
26 G A -1.3879
27 S A -1.0858
28 F A 0.0000
29 S A -1.2024
30 S A -1.1341
31 Y A 0.0000
32 A A 0.0000
33 M A 0.0000
34 G A 0.0000
35 W A 0.0000
36 F A 0.0000
37 R A 0.0000
38 Q A -1.6253
39 A A -1.6826
40 P A -1.3594
41 G A -1.6435
42 K A -2.6571
43 G A -2.1876
44 R A -1.8424
45 E A -1.9716
46 L A -0.4951
47 V A 0.0000
48 A A 0.0000
49 A A 0.0000
50 I A 0.0000
51 D A -1.7954
52 P A -1.4995
53 G A -1.3283
54 G A -1.3983
55 N A -1.6138
56 T A -0.4176
57 V A 0.7707
58 Y A 0.7851
59 G A -0.0446
60 S A -0.3651
61 S A 0.0000
62 A A 0.0092
63 S A -0.5369
64 R A -0.9974
65 F A 0.0000
66 T A -0.5052
67 I A 0.0000
68 S A -0.7214
69 R A -1.3790
70 D A -2.0215
71 N A -2.3088
72 A A -1.7934
73 K A -2.7385
74 R A -2.6826
75 M A -1.3371
76 V A 0.0000
77 Y A -0.5536
78 L A 0.0000
79 Q A -1.3786
80 M A 0.0000
81 N A -2.0912
82 S A -1.5550
83 L A 0.0000
84 R A -2.6776
85 A A -1.9059
86 E A -2.3607
87 D A 0.0000
88 T A -0.9356
89 A A 0.0000
90 V A -0.4213
91 Y A 0.0000
92 Y A -0.1780
93 C A 0.0000
94 A A 0.0000
95 A A 0.0000
96 S A 0.0000
97 R A -2.4254
98 S A -1.8366
99 G A -1.8579
100 R A -2.3837
101 P A -1.1388
102 G A -1.3396
103 D A -1.2024
104 L A -0.4077
105 S A -0.4496
106 Y A -0.9296
107 W A 0.0000
108 D A -1.2251
109 Y A -0.8594
110 W A -0.0843
111 G A -0.1520
112 Q A -0.8318
113 G A 0.0000
114 T A -0.6661
115 Q A -0.9796
116 V A 0.0000
117 T A -0.4122
118 V A 0.0000
119 S A -0.8601
120 S A -0.5397
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 -0.7973 1.4505 View CSV PDB
4.5 -0.8282 1.4505 View CSV PDB
5.0 -0.8662 1.4505 View CSV PDB
5.5 -0.9056 1.4505 View CSV PDB
6.0 -0.9397 1.4505 View CSV PDB
6.5 -0.9632 1.4505 View CSV PDB
7.0 -0.974 1.4505 View CSV PDB
7.5 -0.9746 1.4505 View CSV PDB
8.0 -0.9685 1.4505 View CSV PDB
8.5 -0.9572 1.4505 View CSV PDB
9.0 -0.9412 1.4505 View CSV PDB