Project name: 84908d51764fc94

Status: done

Started: 2026-07-28 13:48:26
Chain sequence(s) A: EVQLVESGGGGVQPGGSLRLSCAASGRDLSKYFLGWFRQAPGKQREFVAAISWGVHVTHYANSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAGTSEKFRPQVSDDYNYWGQGTTVTVSS
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                                          (00:01:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/84908d51764fc94/tmp/folded.pdb                (00:01:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:11)
Show buried residues
Minimal score value
-3.717
Maximal score value
1.3517
Average score
-0.9111
Total score value
-113.8852
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 -2.5339
2 V A -2.2910
3 Q A -1.7128
4 L A 0.0000
5 V A 0.6492
6 E A 0.0542
7 S A -0.4738
8 G A -1.0826
9 G A -0.8755
10 G A -0.7540
11 G A -0.8371
12 V A -1.0205
13 Q A -1.7561
14 P A -1.7218
15 G A -1.3304
16 G A -1.1153
17 S A -1.3074
18 L A -1.2388
19 R A -2.2803
20 L A 0.0000
21 S A -0.5648
22 C A 0.0000
23 A A -0.2669
24 A A -1.2121
25 S A -1.9173
26 G A -2.6125
27 R A -3.7170
28 D A -3.5299
29 L A 0.0000
30 S A -1.7299
31 K A -2.3003
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 -1.6293
40 A A -1.5474
41 P A -1.1889
42 G A -1.6218
43 K A -2.5506
44 Q A -2.6456
45 R A -2.2014
46 E A -1.5162
47 F A -0.6739
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 0.1965
54 G A 0.3654
55 V A 1.3517
56 H A 0.4291
57 V A 1.1964
58 T A 0.4393
59 H A -0.6394
60 Y A -1.0440
61 A A -1.3105
62 N A -1.9429
63 S A -1.4940
64 V A 0.0000
65 K A -2.4860
66 G A -1.7034
67 R A -1.4487
68 F A 0.0000
69 T A -1.0079
70 I A 0.0000
71 S A -0.3580
72 R A -0.6746
73 D A -1.5648
74 N A -1.9223
75 S A -1.8469
76 K A -2.5732
77 N A -2.3585
78 T A 0.0000
79 L A 0.0000
80 Y A -0.7185
81 L A 0.0000
82 Q A -1.5927
83 M A 0.0000
84 N A -1.5009
85 S A -1.2311
86 L A 0.0000
87 R A -2.1878
88 A A -1.6760
89 E A -2.2185
90 D A 0.0000
91 T A -0.9179
92 A A 0.0000
93 V A -0.0563
94 Y A 0.0000
95 Y A -0.1047
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 T A -1.2100
101 S A -2.2053
102 E A -2.7637
103 K A -2.8364
104 F A -1.6851
105 R A -2.3894
106 P A 0.0000
107 Q A -1.5463
108 V A -0.9474
109 S A -1.4758
110 D A -2.1724
111 D A 0.0000
112 Y A 0.0000
113 N A -1.4068
114 Y A -0.7381
115 W A -0.1133
116 G A -0.2597
117 Q A -0.9799
118 G A -0.3770
119 T A -0.2428
120 T A -0.2191
121 V A 0.0000
122 T A -0.8048
123 V A 0.0000
124 S A -1.1298
125 S A -0.7273
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 -1.0513 0.7223 View CSV PDB
4.5 -1.0962 0.7194 View CSV PDB
5.0 -1.1449 0.7155 View CSV PDB
5.5 -1.1867 0.711 View CSV PDB
6.0 -1.2102 0.711 View CSV PDB
6.5 -1.2102 0.8013 View CSV PDB
7.0 -1.1923 0.8809 View CSV PDB
7.5 -1.1653 0.9892 View CSV PDB
8.0 -1.1332 1.1604 View CSV PDB
8.5 -1.0953 1.3327 View CSV PDB
9.0 -1.0511 1.5025 View CSV PDB