Project name: c84975c33adccbd

Status: done

Started: 2026-07-21 19:39:32
Chain sequence(s) A: EVQLVESGGGLVQAGGSLRLPCAASPRTFSTYIMGWFRQAPGKEREFVGAINWSGGSTYYADSVKGRFTISRDNGKNTVYLQMNSLKPEDTAVYYCAAKGAGGDTYSPGAYDYWGQGTQVTVSS
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                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c84975c33adccbd/tmp/folded.pdb                (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)
Show buried residues
Minimal score value
-3.4156
Maximal score value
0.9285
Average score
-0.8194
Total score value
-101.603
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 -2.1559
2 V A -1.6072
3 Q A -1.5497
4 L A 0.0000
5 V A 0.3624
6 E A 0.0000
7 S A -0.7505
8 G A -1.0271
9 G A -0.8748
10 G A 0.0425
11 L A 0.9285
12 V A 0.0000
13 Q A -1.2828
14 A A -1.4085
15 G A -1.2962
16 G A -0.8912
17 S A -1.2925
18 L A -1.1028
19 R A -2.2167
20 L A 0.0000
21 P A -0.6069
22 C A 0.0000
23 A A -0.3863
24 A A -0.7558
25 S A -1.3811
26 P A -1.7867
27 R A -2.3135
28 T A 0.0000
29 F A 0.0000
30 S A -0.8996
31 T A -0.3161
32 Y A -0.0692
33 I 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 -2.0216
40 A A -1.9618
41 P A -1.3679
42 G A -1.8999
43 K A -3.2752
44 E A -3.4156
45 R A -2.4995
46 E A -2.0731
47 F A 0.0000
48 V A 0.0000
49 G A 0.0000
50 A A 0.0000
51 I A 0.0000
52 N A -0.1350
53 W A -0.0024
54 S A -0.5652
55 G A -0.8132
56 G A -0.6613
57 S A -0.3104
58 T A -0.0102
59 Y A 0.2130
60 Y A -0.5642
61 A A -1.2022
62 D A -2.4458
63 S A -1.6254
64 V A 0.0000
65 K A -2.6118
66 G A -1.8095
67 R A -1.4696
68 F A 0.0000
69 T A -0.8955
70 I A 0.0000
71 S A -0.6806
72 R A -1.3326
73 D A -2.2301
74 N A -2.5421
75 G A -2.2466
76 K A -2.7365
77 N A -2.2338
78 T A 0.0000
79 V A 0.0000
80 Y A -0.7443
81 L A 0.0000
82 Q A -1.4903
83 M A 0.0000
84 N A -1.4312
85 S A -1.1601
86 L A 0.0000
87 K A -2.0497
88 P A -1.7387
89 E A -2.1896
90 D A 0.0000
91 T A -0.9245
92 A A 0.0000
93 V A -0.5893
94 Y A 0.0000
95 Y A -0.2791
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 K A 0.0000
100 G A -0.5106
101 A A -0.4345
102 G A -1.0300
103 G A -1.4375
104 D A -1.7518
105 T A -0.5396
106 Y A 0.1810
107 S A -0.5904
108 P A -1.0293
109 G A -0.9911
110 A A -1.1392
111 Y A 0.0000
112 D A -1.6118
113 Y A -0.6752
114 W A -0.1917
115 G A -0.2824
116 Q A -1.0318
117 G A 0.0000
118 T A -0.8226
119 Q A -1.0883
120 V A 0.0000
121 T A -0.3734
122 V A 0.0000
123 S A -0.7686
124 S A -0.8241
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 -0.6027 1.5151 View CSV PDB
4.5 -0.6529 1.5151 View CSV PDB
5.0 -0.711 1.5151 View CSV PDB
5.5 -0.7673 1.5151 View CSV PDB
6.0 -0.8118 1.5151 View CSV PDB
6.5 -0.8373 1.5151 View CSV PDB
7.0 -0.8441 1.5151 View CSV PDB
7.5 -0.8383 1.5151 View CSV PDB
8.0 -0.8249 1.5151 View CSV PDB
8.5 -0.8045 1.5151 View CSV PDB
9.0 -0.777 1.5151 View CSV PDB