Project name: Anti-IL13-HuNb25-58

Status: done

Started: 2026-03-17 03:08:34
Chain sequence(s) A: EVQLLESGGGVVQPGESLRLSCEVSGHTHTNYCMGWFRQAPGKGLEGVAAIDTDGSTTYADSVKGRFTISKDNAKNTLYLQMNSLKPEDTALYYCMAEDFRDEYAPEPRLSSGGYCSIGYGMDYWGKGTLVTVSSA
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:05)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:05)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:05)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d03ed38e26d4e17/tmp/folded.pdb                (00:02:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:59)
Show buried residues
Minimal score value
-3.1931
Maximal score value
1.6238
Average score
-0.7681
Total score value
-104.4652
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 -2.2392
2 V A -1.6343
3 Q A -1.5327
4 L A 0.0000
5 L A 0.2945
6 E A 0.0000
7 S A -0.3737
8 G A -0.7698
9 G A 0.0776
10 G A 0.6798
11 V A 1.6238
12 V A -0.1106
13 Q A -1.5225
14 P A -1.7899
15 G A -1.7596
16 E A -1.8512
17 S A -1.6279
18 L A -0.9739
19 R A -1.9175
20 L A 0.0000
21 S A -0.7688
22 C A 0.0000
23 E A -1.6911
24 V A 0.0000
25 S A -1.3887
26 G A -1.6686
27 H A -1.6017
28 T A -1.0921
29 H A 0.0000
30 T A -1.2575
31 N A -1.8037
32 Y A 0.0000
33 C 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 -1.1348
40 A A -1.3462
41 P A -1.3165
42 G A -1.5527
43 K A -2.4664
44 G A -1.7226
45 L A -0.9277
46 E A -1.3663
47 G A -0.3183
48 V A 0.0000
49 A A 0.0000
50 A A 0.0000
51 I A 0.0000
52 D A 0.0000
53 T A -1.2268
54 D A -2.0543
55 G A -1.3332
56 S A -0.8241
57 T A -0.5344
58 T A -0.4786
59 Y A -0.8593
60 A A -1.4144
61 D A -2.5120
62 S A -1.7714
63 V A 0.0000
64 K A -2.6385
65 G A -1.7759
66 R A -1.5531
67 F A 0.0000
68 T A -0.8019
69 I A 0.0000
70 S A -0.4810
71 K A -1.0562
72 D A -1.6117
73 N A -1.5487
74 A A -1.3158
75 K A -2.4274
76 N A -2.0224
77 T A 0.0000
78 L A 0.0000
79 Y A -0.7193
80 L A 0.0000
81 Q A -1.1070
82 M A 0.0000
83 N A -1.6570
84 S A -1.4780
85 L A 0.0000
86 K A -2.3161
87 P A -1.9062
88 E A -2.3373
89 D A 0.0000
90 T A -0.4878
91 A A 0.0000
92 L A 0.5408
93 Y A 0.0000
94 Y A 0.2271
95 C A 0.0000
96 M A 0.0000
97 A A 0.0000
98 E A -1.2064
99 D A -1.8589
100 F A -1.4512
101 R A -3.0149
102 D A -3.1931
103 E A -2.6926
104 Y A -0.6814
105 A A -1.1930
106 P A -1.5334
107 E A -2.1155
108 P A -1.3189
109 R A -1.6817
110 L A 0.2087
111 S A -0.1560
112 S A -0.3282
113 G A -0.3098
114 G A -0.4538
115 Y A 0.5171
116 C A 0.0000
117 S A 0.0255
118 I A 0.3620
119 G A 0.2835
120 Y A 0.7307
121 G A -0.3002
122 M A 0.0000
123 D A -1.4619
124 Y A -0.5827
125 W A 0.1027
126 G A -0.3818
127 K A -1.2942
128 G A 0.0000
129 T A 0.3290
130 L A 1.3537
131 V A 0.0000
132 T A 0.3553
133 V A 0.0000
134 S A -0.6132
135 S A -0.5193
136 A A -0.0586
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 -0.5304 1.7081 View CSV PDB
4.5 -0.6009 1.7081 View CSV PDB
5.0 -0.6851 1.7081 View CSV PDB
5.5 -0.769 1.7081 View CSV PDB
6.0 -0.8382 1.7081 View CSV PDB
6.5 -0.882 1.7081 View CSV PDB
7.0 -0.899 1.7081 View CSV PDB
7.5 -0.8973 1.7081 View CSV PDB
8.0 -0.884 1.7081 View CSV PDB
8.5 -0.861 1.7081 View CSV PDB
9.0 -0.8293 1.708 View CSV PDB