Project name: e3d9126e505366a

Status: done

Started: 2026-03-28 13:33:44
Chain sequence(s) A: GIGVTQNVLYENQKLIANQFNSAIGKIQDSLSSTASALGKLQDVVNQNAQ
B: SVVNIQKEIDRLNEVAKNLNESLIDLQ
input PDB
Selected Chain(s) A,B
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 all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e3d9126e505366a/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:25)
Show buried residues
Minimal score value
-4.3222
Maximal score value
1.9446
Average score
-0.9494
Total score value
-73.1048
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
908 G A 0.7351
909 I A 1.8243
910 G A 0.9347
911 V A 1.9446
912 T A 1.1730
913 Q A 0.0781
914 N A -0.3192
915 V A 1.0205
916 L A 0.9304
917 Y A 0.2349
918 E A -1.3633
919 N A -0.7864
920 Q A -0.7963
921 K A -0.5708
922 L A 0.5439
923 I A 1.0556
924 A A 0.0000
925 N A -0.8719
926 Q A -0.7341
927 F A 0.5033
928 N A -0.3411
929 S A -0.8326
930 A A -0.7798
931 I A -0.5118
932 G A -1.1526
933 K A -1.8851
934 I A -0.3124
935 Q A -1.5440
936 D A -2.4004
937 S A -0.9937
938 L A -1.1444
939 S A -1.2060
940 S A -0.6744
941 T A -0.5722
942 A A 0.0000
943 S A -0.5927
944 A A -0.2869
945 L A -0.4343
946 G A -1.2869
947 K A -1.4993
948 L A 0.1273
949 Q A -0.5093
950 D A -1.8375
951 V A -0.6242
952 V A 0.2742
953 N A -0.6536
954 Q A -1.8800
955 N A -1.8145
956 A A -0.9614
957 Q A -1.5977
1175 S B 0.5741
1176 V B 1.1815
1177 V B 0.8875
1178 N B -1.2935
1179 I B -1.2391
1180 Q B -2.6160
1181 K B -3.7118
1182 E B -3.9150
1183 I B 0.0000
1184 D B -3.7573
1185 R B -4.3222
1186 L B -2.9067
1187 N B -3.3986
1188 E B -3.7187
1189 V B -2.3037
1190 A B -2.2986
1191 K B -3.5169
1192 N B -2.5704
1193 L B -1.6708
1194 N B -2.3758
1195 E B -2.6166
1196 S B -1.0205
1197 L B -0.3748
1198 I B -0.0444
1199 D B -1.5715
1200 L B -0.8369
1201 Q B -1.2772
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6211 3.1651 View CSV PDB
4.5 -0.73 3.1651 View CSV PDB
5.0 -0.8701 3.1651 View CSV PDB
5.5 -1.0165 3.1651 View CSV PDB
6.0 -1.1414 3.1651 View CSV PDB
6.5 -1.2224 3.1651 View CSV PDB
7.0 -1.254 3.1651 View CSV PDB
7.5 -1.2493 3.1651 View CSV PDB
8.0 -1.2244 3.1651 View CSV PDB
8.5 -1.1856 3.1651 View CSV PDB
9.0 -1.1308 3.1651 View CSV PDB