Project name: 340b2575317488c

Status: done

Started: 2026-05-23 13:21:03
Chain sequence(s) A: QVQLVESGGGLVQPGGSLTLSCAASGLSFTSMLCYELGWFRQAPGQGLEFVAAIDLMHGDIYYADSVKGRFTISVDNSKNTLYMQMNSLRAEDTATYYCQLWDSYDYTLYNDESNDFWGQGTLVTVSSRPP
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                                          (00:01:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/340b2575317488c/tmp/folded.pdb                (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:33)
Show buried residues
Minimal score value
-3.6533
Maximal score value
1.761
Average score
-0.4804
Total score value
-62.9323
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 Q A -1.4595
2 V A -1.0251
3 Q A -0.8373
4 L A 0.0000
5 V A 1.2269
6 E A 0.0000
7 S A 0.1210
8 G A -0.2561
9 G A 0.2211
10 G A 0.4638
11 L A 0.3494
12 V A 0.0000
13 Q A -1.8755
14 P A -1.8305
15 G A -1.3985
16 G A -1.0257
17 S A -0.8833
18 L A -0.1422
19 T A -0.3019
20 L A 0.0000
21 S A 0.2157
22 C A 0.0000
23 A A 0.0379
24 A A 0.0000
25 S A -0.7763
26 G A -0.9971
27 L A -0.4471
28 S A -0.5947
29 F A 0.0000
30 T A -0.0839
31 S A 0.2715
32 M A 0.7081
33 L A 1.2458
34 C A 0.9036
35 Y A 0.3526
36 E A -0.1778
37 L A 0.0000
38 G A 0.0000
39 W A 0.0000
40 F A 0.4022
41 R A -0.1215
42 Q A -0.6634
43 A A -1.0731
44 P A -1.0753
45 G A -1.2352
46 Q A -1.7309
47 G A -0.9795
48 L A 0.1931
49 E A -0.2538
50 F A 0.3935
51 V A 0.0000
52 A A 0.0000
53 A A 0.0000
54 I A 0.1394
55 D A -0.3013
56 L A 0.3593
57 M A 0.4463
58 H A -1.0421
59 G A -0.9769
60 D A -1.3945
61 I A 0.6034
62 Y A 0.9352
63 Y A 0.0022
64 A A -1.0063
65 D A -2.3168
66 S A -1.6946
67 V A 0.0000
68 K A -2.4857
69 G A -1.7741
70 R A -1.5640
71 F A 0.0000
72 T A -0.4047
73 I A 0.0000
74 S A -0.0246
75 V A -0.4562
76 D A -1.4509
77 N A -2.1337
78 S A -1.7960
79 K A -2.3938
80 N A -1.6300
81 T A 0.0000
82 L A 0.0000
83 Y A 0.1898
84 M A 0.0000
85 Q A -0.5352
86 M A 0.0000
87 N A -1.2146
88 S A -1.2110
89 L A 0.0000
90 R A -2.2544
91 A A -1.6987
92 E A -2.2207
93 D A 0.0000
94 T A -0.6183
95 A A 0.0000
96 T A 0.3796
97 Y A 0.0000
98 Y A 0.4439
99 C A 0.0000
100 Q A 0.0000
101 L A 0.0000
102 W A -0.7908
103 D A -0.6135
104 S A 0.4032
105 Y A 0.8264
106 D A -0.4955
107 Y A 1.4255
108 T A 0.9686
109 L A 1.7610
110 Y A 0.7286
111 N A -1.9356
112 D A -3.2704
113 E A -3.6533
114 S A -2.4561
115 N A -2.4211
116 D A -1.9324
117 F A -0.4444
118 W A 0.4113
119 G A 0.1213
120 Q A -0.8121
121 G A 0.0335
122 T A 0.4831
123 L A 1.3841
124 V A 0.0000
125 T A 0.0181
126 V A 0.0000
127 S A -1.4893
128 S A -1.5856
129 R A -2.2628
130 P A -1.3856
131 P A -0.7095
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 -0.1217 2.7164 View CSV PDB
4.5 -0.1878 2.6273 View CSV PDB
5.0 -0.2637 2.5301 View CSV PDB
5.5 -0.3397 2.43 View CSV PDB
6.0 -0.4066 2.329 View CSV PDB
6.5 -0.4583 2.2279 View CSV PDB
7.0 -0.4961 2.1275 View CSV PDB
7.5 -0.5261 2.0293 View CSV PDB
8.0 -0.5509 1.9375 View CSV PDB
8.5 -0.5678 1.8827 View CSV PDB
9.0 -0.5726 1.8826 View CSV PDB