Project name: c35ebdb9b4d9120

Status: done

Started: 2026-03-10 07:30:02
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGTFSSYAMAWFRQAPGKGRELVAWIDPGGNTGYGSSFKRFTISRDNAKRMVYLQMNSLRAEDTAVYYCAAARSGRPGDESSFDYWGQGTQVTVSS
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]                                                (00:00:00)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c35ebdb9b4d9120/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:32)
Show buried residues
Minimal score value
-2.9426
Maximal score value
1.2459
Average score
-0.9021
Total score value
-108.2485
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 -2.5731
2 V A 0.0000
3 Q A -1.3417
4 L A 0.0000
5 V A 1.2459
6 E A 0.0000
7 S A -0.4781
8 G A -0.9441
9 G A -0.7863
10 G A -0.0625
11 L A 0.9783
12 V A -0.1328
13 Q A -1.4404
14 P A -1.8357
15 G A -1.5515
16 G A -1.0173
17 S A -1.3309
18 L A -1.0611
19 R A -2.2251
20 L A 0.0000
21 S A -0.3583
22 C A 0.0000
23 A A -0.1234
24 A A 0.0000
25 S A -1.1738
26 G A -1.3828
27 T A -1.0923
28 F A 0.0000
29 S A -1.0321
30 S A -0.9153
31 Y A 0.0000
32 A A 0.0000
33 M A 0.0000
34 A A 0.0000
35 W A 0.0000
36 F A 0.0000
37 R A 0.0000
38 Q A -1.7181
39 A A -1.6880
40 P A -1.2234
41 G A -1.6657
42 K A -2.6650
43 G A -2.1461
44 R A -2.2571
45 E A -2.0462
46 L A -0.9829
47 V A 0.0000
48 A A 0.0000
49 W A -0.3645
50 I A 0.0000
51 D A 0.0000
52 P A -1.3878
53 G A -1.1491
54 G A -1.3319
55 N A -1.8797
56 T A -0.9744
57 G A -0.6275
58 Y A -0.2748
59 G A -0.4908
60 S A -0.6885
61 S A -0.7986
62 F A 0.0000
63 K A -2.0857
64 R A -1.7054
65 F A 0.0000
66 T A -0.9725
67 I A 0.0000
68 S A -0.6036
69 R A -1.1369
70 D A -1.6778
71 N A -1.8949
72 A A -1.5848
73 K A -2.5630
74 R A -2.4084
75 M A -1.1187
76 V A 0.0000
77 Y A -0.5861
78 L A 0.0000
79 Q A -1.5934
80 M A 0.0000
81 N A -1.6863
82 S A -1.3946
83 L A 0.0000
84 R A -2.9426
85 A A -2.0730
86 E A -2.4566
87 D A 0.0000
88 T A -1.0166
89 A A 0.0000
90 V A -0.6021
91 Y A 0.0000
92 Y A -0.1837
93 C A 0.0000
94 A A 0.0000
95 A A 0.0000
96 A A 0.0000
97 R A -2.7990
98 S A -2.0561
99 G A -2.0385
100 R A -2.7249
101 P A 0.0000
102 G A -1.9952
103 D A -2.8538
104 E A -2.4463
105 S A -1.6261
106 S A -2.0528
107 F A 0.0000
108 D A -2.3744
109 Y A -1.3069
110 W A -0.2615
111 G A -0.0808
112 Q A -0.8055
113 G A 0.0000
114 T A -0.6790
115 Q A -1.0593
116 V A 0.0000
117 T A -0.4336
118 V A 0.0000
119 S A -0.8819
120 S A -0.4917
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 -0.9769 1.5191 View CSV PDB
4.5 -1.0169 1.5191 View CSV PDB
5.0 -1.063 1.5191 View CSV PDB
5.5 -1.1072 1.5191 View CSV PDB
6.0 -1.1412 1.5191 View CSV PDB
6.5 -1.1589 1.5191 View CSV PDB
7.0 -1.1613 1.5191 View CSV PDB
7.5 -1.1542 1.5191 View CSV PDB
8.0 -1.1414 1.5191 View CSV PDB
8.5 -1.1237 1.5191 View CSV PDB
9.0 -1.101 1.5191 View CSV PDB