Project name: e575eff32d58eba

Status: done

Started: 2026-07-28 19:46:02
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGSIFRIHDMEWVRQAPGKQRELVARITNVGTTDYSDSVKGRFTISRDNARNTVYLQMNSLRPEDTAVYYCHAPGLEYTEGFVYTYWGQGTRVTVSS
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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e575eff32d58eba/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:25)
Show buried residues
Minimal score value
-3.212
Maximal score value
3.0299
Average score
-0.6228
Total score value
-75.3589
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 -1.9991
2 V A -1.3365
3 Q A -1.2893
4 L A 0.0000
5 V A 1.2024
6 E A 0.0000
7 S A -0.6308
8 G A -1.2936
9 G A -1.0628
10 G A -0.2782
11 L A 0.8466
12 V A 0.0000
13 Q A -1.4588
14 P A -1.6548
15 G A -1.4308
16 G A -0.9676
17 S A -1.3384
18 L A -1.0183
19 R A -2.2767
20 L A 0.0000
21 S A -0.4413
22 C A 0.0000
23 A A -0.1007
24 A A -0.4571
25 S A -0.7207
26 G A -0.8927
27 S A -0.5241
28 I A 0.0000
29 F A 0.6720
30 R A -1.1777
31 I A 0.0000
32 H A -0.7962
33 D A -0.7528
34 M A 0.0000
35 E A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A 0.0000
39 Q A -2.1886
40 A A -2.0550
41 P A -1.3676
42 G A -1.8765
43 K A -3.1793
44 Q A -3.2120
45 R A -2.9529
46 E A -2.1655
47 L A -0.9604
48 V A 0.0000
49 A A 0.0000
50 R A -1.4925
51 I A 0.0000
52 T A -0.3466
53 N A 0.0510
54 V A 1.4429
55 G A -0.1352
56 T A -0.4014
57 T A -1.1244
58 D A -2.4405
59 Y A -1.8810
60 S A -1.8703
61 D A -2.6121
62 S A -1.6573
63 V A 0.0000
64 K A -2.8272
65 G A -1.7117
66 R A -1.3011
67 F A 0.0000
68 T A -1.2218
69 I A 0.0000
70 S A -0.5965
71 R A -0.5656
72 D A -1.1063
73 N A -1.0919
74 A A -1.0194
75 R A -2.2636
76 N A -1.2172
77 T A 0.0000
78 V A 0.0000
79 Y A -0.6711
80 L A 0.0000
81 Q A -1.5619
82 M A 0.0000
83 N A -1.4600
84 S A -1.2161
85 L A 0.0000
86 R A -2.3766
87 P A -2.0083
88 E A -2.3578
89 D A 0.0000
90 T A -1.0960
91 A A 0.0000
92 V A -0.8494
93 Y A 0.0000
94 Y A -0.1952
95 C A 0.0000
96 H A -0.1906
97 A A 0.0000
98 P A 0.0389
99 G A 1.0354
100 L A 0.8956
101 E A 0.5676
102 Y A 1.5634
103 T A 0.4967
104 E A -0.9987
105 G A 0.3467
106 F A 2.4580
107 V A 3.0299
108 Y A 2.0749
109 T A 0.9619
110 Y A 0.0000
111 W A 0.1245
112 G A -0.0734
113 Q A -0.7990
114 G A 0.0000
115 T A -0.9655
116 R A -1.6650
117 V A 0.0000
118 T A -0.5542
119 V A 0.0000
120 S A -0.8387
121 S A -0.5494
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 -0.5622 5.2107 View CSV PDB
4.5 -0.6049 5.1428 View CSV PDB
5.0 -0.6564 5.0283 View CSV PDB
5.5 -0.7103 4.8819 View CSV PDB
6.0 -0.7602 4.7277 View CSV PDB
6.5 -0.7989 4.5897 View CSV PDB
7.0 -0.8228 4.4907 View CSV PDB
7.5 -0.8346 4.4379 View CSV PDB
8.0 -0.8386 4.4162 View CSV PDB
8.5 -0.8364 4.4083 View CSV PDB
9.0 -0.8276 4.4045 View CSV PDB