Project name: ee8bc150724cc44

Status: done

Started: 2026-07-28 13:33:51
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGRDLSKYFLGWFRQAPGKQREFVAAISWGVHVTHYANSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAGTSEKFRPQVSDDYNYWGQGTTVTVSS
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                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ee8bc150724cc44/tmp/folded.pdb                (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:53)
Show buried residues
Minimal score value
-3.4197
Maximal score value
1.8086
Average score
-0.8035
Total score value
-100.4385
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 -2.6090
2 V A 0.0000
3 Q A -1.8277
4 L A 0.0000
5 V A 0.6823
6 E A 0.0000
7 S A -0.3815
8 G A -1.0119
9 G A -0.4249
10 G A 0.2338
11 L A 1.1903
12 V A -0.0220
13 Q A -1.2842
14 P A -1.4999
15 G A -1.3542
16 G A -0.9603
17 S A -1.3172
18 L A -1.0823
19 R A -2.2426
20 L A 0.0000
21 S A -0.4803
22 C A 0.0000
23 A A -0.1747
24 A A -1.1274
25 S A -1.6458
26 G A -2.4783
27 R A -3.4197
28 D A -2.8587
29 L A 0.0000
30 S A -1.7094
31 K A -2.2317
32 Y A 0.0000
33 F A 0.0000
34 L 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 -1.5452
40 A A -1.5164
41 P A -1.1590
42 G A -1.5942
43 K A -2.4942
44 Q A -2.5575
45 R A -2.0204
46 E A -1.4338
47 F A -0.6512
48 V A 0.0000
49 A A 0.0000
50 A A 0.0000
51 I A 0.0000
52 S A 0.0000
53 W A 0.2840
54 G A 0.4008
55 V A 1.8086
56 H A 0.9234
57 V A 1.3764
58 T A 0.5250
59 H A -0.7196
60 Y A -1.0736
61 A A -1.3356
62 N A -1.9758
63 S A -1.5348
64 V A 0.0000
65 K A -2.5050
66 G A -1.7005
67 R A -1.4162
68 F A 0.0000
69 T A -0.9798
70 I A 0.0000
71 S A -0.2896
72 R A 0.0000
73 D A -1.4586
74 N A -1.9524
75 S A -1.6872
76 K A -2.3724
77 N A -2.0223
78 T A 0.0000
79 L A 0.0000
80 Y A -0.5997
81 L A 0.0000
82 Q A -1.5142
83 M A 0.0000
84 N A -1.4684
85 S A -1.2139
86 L A 0.0000
87 R A -2.0848
88 A A -1.5987
89 E A -2.1811
90 D A 0.0000
91 T A -0.6307
92 A A 0.0000
93 V A -0.0170
94 Y A 0.0000
95 Y A -0.0395
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 T A -1.2354
101 S A -2.0240
102 E A -2.7679
103 K A -2.8155
104 F A -1.7310
105 R A -2.2444
106 P A 0.0000
107 Q A -1.5658
108 V A -1.0871
109 S A -1.5485
110 D A -2.2761
111 D A -2.0419
112 Y A 0.0000
113 N A -1.4698
114 Y A -0.7858
115 W A -0.1145
116 G A -0.2417
117 Q A -0.9461
118 G A -0.3231
119 T A -0.1851
120 T A 0.1126
121 V A 0.0000
122 T A 0.0146
123 V A 0.0000
124 S A -0.6342
125 S A -0.4654
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 -0.8975 1.6989 View CSV PDB
4.5 -0.9326 1.6989 View CSV PDB
5.0 -0.9721 1.6989 View CSV PDB
5.5 -1.0061 1.6989 View CSV PDB
6.0 -1.0252 1.719 View CSV PDB
6.5 -1.0255 1.7693 View CSV PDB
7.0 -1.0097 1.7992 View CSV PDB
7.5 -0.9832 1.812 View CSV PDB
8.0 -0.9501 1.8165 View CSV PDB
8.5 -0.9114 1.818 View CSV PDB
9.0 -0.8675 1.8185 View CSV PDB