Project name: 5656d81dfc31795

Status: done

Started: 2026-07-28 19:30:02
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGSIFRIHDMEWFRQAPGKQRELVARITNVGTTDYSDSVKGRFTISRDDARNTVYLQMNSLRPEDTAVYYCHAPGLEYTEGFVYTYWGQGTRVTVSS
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                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5656d81dfc31795/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)
Show buried residues
Minimal score value
-3.0778
Maximal score value
2.837
Average score
-0.5717
Total score value
-69.1701
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 -2.0146
2 V A -1.1342
3 Q A -1.0690
4 L A 0.0000
5 V A 1.1321
6 E A -0.0410
7 S A -0.7166
8 G A -1.2569
9 G A -1.0553
10 G A -0.2559
11 L A 0.8480
12 V A 0.0000
13 Q A -1.4109
14 P A -1.5920
15 G A -1.3289
16 G A -0.9266
17 S A -1.2538
18 L A -0.8964
19 R A -2.0884
20 L A 0.0000
21 S A -0.4129
22 C A 0.0000
23 A A -0.1678
24 A A 0.0000
25 S A -0.8775
26 G A -1.2145
27 S A -0.6192
28 I A -0.1927
29 F A 0.0000
30 R A -1.2879
31 I A 0.8921
32 H A 0.0000
33 D A -0.1467
34 M A 0.0000
35 E A 0.0000
36 W A 0.0000
37 F A -0.0538
38 R A 0.0000
39 Q A -1.9401
40 A A -1.9569
41 P A -1.3224
42 G A -1.8462
43 K A -3.0778
44 Q A -2.9904
45 R A -2.3809
46 E A -1.6614
47 L A -0.3251
48 V A 0.0000
49 A A 0.0000
50 R A -1.2704
51 I A 0.0000
52 T A -0.3344
53 N A -0.0357
54 V A 1.2560
55 G A -0.0623
56 T A -0.3460
57 T A -1.0269
58 D A -2.2846
59 Y A -1.8120
60 S A -1.7638
61 D A -2.6968
62 S A -1.6964
63 V A 0.0000
64 K A -2.8869
65 G A -1.8163
66 R A -1.6380
67 F A 0.0000
68 T A -1.1595
69 I A 0.0000
70 S A -0.5298
71 R A -1.0322
72 D A -1.5889
73 D A -1.7851
74 A A -1.5066
75 R A -2.2522
76 N A -1.9135
77 T A 0.0000
78 V A 0.0000
79 Y A -0.6183
80 L A 0.0000
81 Q A -1.2739
82 M A 0.0000
83 N A -1.5078
84 S A -1.2385
85 L A 0.0000
86 R A -2.3560
87 P A -1.9853
88 E A -2.3575
89 D A 0.0000
90 T A -1.0732
91 A A 0.0000
92 V A -0.6873
93 Y A 0.0000
94 Y A -0.1611
95 C A 0.0000
96 H A 0.0000
97 A A 0.0000
98 P A 0.5736
99 G A 1.7655
100 L A 2.2156
101 E A 1.4209
102 Y A 1.8632
103 T A 0.4848
104 E A -1.0558
105 G A 0.2982
106 F A 2.3785
107 V A 2.8370
108 Y A 2.2526
109 T A 1.2088
110 Y A 0.5366
111 W A 0.2852
112 G A -0.0610
113 Q A -0.8724
114 G A -0.6515
115 T A -1.0250
116 R A -1.6500
117 V A 0.0000
118 T A -0.5223
119 V A 0.0000
120 S A -0.8275
121 S A -0.5414
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 -0.4932 5.1998 View CSV PDB
4.5 -0.5405 5.1252 View CSV PDB
5.0 -0.5992 5.0052 View CSV PDB
5.5 -0.6623 4.8547 View CSV PDB
6.0 -0.7213 4.6987 View CSV PDB
6.5 -0.7677 4.5613 View CSV PDB
7.0 -0.7974 4.4634 View CSV PDB
7.5 -0.8128 4.4107 View CSV PDB
8.0 -0.8189 4.3889 View CSV PDB
8.5 -0.8172 4.3809 View CSV PDB
9.0 -0.8079 4.3771 View CSV PDB