Project name: leto

Status: done

Started: 2026-02-06 08:48:09
Chain sequence(s) H: EVQLLESGGGLVQPGGSLRLSCAASGFTFNWELMGWARQAPGKGLEWVSGIEGPGDVTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCVKVGKDAKSDYRGQGTLVTVSS
input PDB
Selected Chain(s) H
Distance of aggregation 10 Å
FoldX usage No
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 H 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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bbdb0bd2a6e55c6/tmp/folded.pdb                (00:00:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:00)
Show buried residues
Minimal score value
-2.9384
Maximal score value
1.6115
Average score
-0.6482
Total score value
-76.4847
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 H -2.1171
2 V H -1.3415
3 Q H -1.5640
4 L H 0.0000
5 L H 0.6738
6 E H 0.0000
7 S H -0.1499
8 G H -0.6350
9 G H 0.2346
11 G H 0.8895
12 L H 1.4632
13 V H -0.0167
14 Q H -1.3670
15 P H -1.7861
16 G H -1.4279
17 G H -0.9731
18 S H -1.0231
19 L H -0.5024
20 R H -1.2552
21 L H 0.0000
22 S H -0.1840
23 C H 0.0000
24 A H -0.1889
25 A H -0.5356
26 S H -1.0579
27 G H -1.2648
28 F H -0.6070
29 T H -0.3895
30 F H 0.0000
35 N H -1.4670
36 W H 0.2684
37 E H -0.2089
38 L H 0.0356
39 M H 0.0000
40 G H 0.0000
41 W H 0.0000
42 A H 0.0000
43 R H 0.0000
44 Q H -0.0705
45 A H -0.6368
46 P H -0.7087
47 G H -1.0170
48 K H -1.2049
49 G H -0.4204
50 L H 0.9396
51 E H 0.3542
52 W H 0.9556
53 V H 0.0000
54 S H 0.0000
55 G H 0.0000
56 I H 0.0000
57 E H -0.3174
58 G H 0.0000
59 P H -0.8365
62 G H -1.1800
63 D H -1.6068
64 V H 0.0701
65 T H 0.3579
66 Y H 0.6313
67 Y H -0.3336
68 A H -0.9421
69 D H -2.2944
70 S H -1.6547
71 V H 0.0000
72 K H -2.2333
74 G H -1.5938
75 R H -1.4615
76 F H 0.0000
77 T H -0.5768
78 I H 0.0000
79 S H -0.5106
80 R H -1.4148
81 D H -1.8110
82 N H -2.1587
83 S H -1.8903
84 K H -2.6777
85 N H -2.2552
86 T H -1.2440
87 L H 0.0000
88 Y H -0.3226
89 L H 0.0000
90 Q H -0.7878
91 M H 0.0000
92 N H -1.1708
93 S H -1.2166
94 L H 0.0000
95 R H -2.2724
96 A H -1.6892
97 E H -2.2322
98 D H 0.0000
99 T H -0.3528
100 A H 0.0000
101 V H 0.9551
102 Y H 0.0000
103 Y H 0.1440
104 C H 0.0000
105 V H -0.4240
106 K H -0.6392
107 V H -1.1654
108 G H -1.7142
109 K H -2.8175
110 D H -2.9384
113 A H -2.4241
114 K H -2.6656
115 S H -1.5395
116 D H -1.7710
117 Y H -1.2081
118 R H -1.9958
119 G H 0.0000
120 Q H -1.1093
121 G H -0.2052
122 T H 0.6153
123 L H 1.6115
124 V H 0.0000
125 T H 0.3972
126 V H 0.0000
127 S H -0.7220
128 S H -0.5838
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 -0.4494 3.5379 View CSV PDB
4.5 -0.4997 3.5001 View CSV PDB
5.0 -0.5555 3.4501 View CSV PDB
5.5 -0.6077 3.3953 View CSV PDB
6.0 -0.6456 3.3445 View CSV PDB
6.5 -0.662 3.3057 View CSV PDB
7.0 -0.6592 3.2823 View CSV PDB
7.5 -0.644 3.2711 View CSV PDB
8.0 -0.6209 3.2667 View CSV PDB
8.5 -0.5895 3.2652 View CSV PDB
9.0 -0.5482 3.2647 View CSV PDB