Project name: 22f71ddfcc43838

Status: done

Started: 2026-06-02 07:42:08
Chain sequence(s) A: PNEDWCAVCQNGGDLLCCEKCPKVFHLTCHVPTLLSFPSGDWICTFCRDIGKPEVEYDCDNLQHSKKGKTAQGLSPVDQRKCERLLLYLYCHELSIEFQEPVPASIPNYYKIIKKPMDLSTVKKKLQKKHSQHYQIPDDFVADVRLIFKNCERFNEADSEVAQAGKAVALYFEDKLTEIYSDRTFA
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                                          (00:02:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/22f71ddfcc43838/tmp/folded.pdb                (00:02:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:29)
Show buried residues
Minimal score value
-3.8303
Maximal score value
0.9125
Average score
-0.9899
Total score value
-184.1292
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
885 P A -1.4177
886 N A -2.4549
887 E A -2.8071
888 D A -2.7039
889 W A -1.3632
890 C A 0.0000
891 A A -0.8588
892 V A 0.0641
893 C A 0.0739
894 Q A -1.4383
895 N A -1.8835
896 G A -1.4786
897 G A -1.7342
898 D A -1.6980
899 L A -0.8307
900 L A 0.0127
901 C A -1.2386
902 C A 0.0000
903 E A -3.0524
904 K A -2.6010
905 C A -1.7641
906 P A -2.1908
907 K A -1.7018
908 V A 0.0000
909 F A 0.0000
910 H A -0.3053
911 L A 0.3918
912 T A 0.1977
913 C A 0.1378
914 H A 0.0000
915 V A 0.0000
916 P A -0.3303
917 T A -0.1339
918 L A 0.0000
919 L A 0.8712
920 S A 0.8330
921 F A 0.9125
922 P A -0.3162
923 S A -0.5951
924 G A -1.2743
925 D A -2.4094
926 W A 0.0000
927 I A 0.0000
928 C A 0.0000
929 T A 0.0000
930 F A -0.1173
931 C A -0.7579
932 R A 0.0000
933 D A -2.0725
934 I A -1.2000
935 G A -1.6267
936 K A -2.5554
937 P A -2.4909
938 E A -2.9891
939 V A -2.2487
940 E A -2.1600
941 Y A 0.0000
942 D A -0.7474
943 C A 0.0000
944 D A -1.1700
945 N A -1.3346
946 L A -1.4617
947 Q A -1.9230
948 H A -2.6258
949 S A -2.6966
950 K A -3.3361
951 K A -3.5393
952 G A -2.7719
953 K A -3.0084
954 T A -1.4060
955 A A -0.9337
956 Q A -1.4268
957 G A -1.0216
958 L A 0.0000
959 S A -0.1044
960 P A -0.0550
961 V A 0.1566
962 D A 0.0056
963 Q A 0.0000
964 R A -0.4200
965 K A -0.4313
966 C A 0.0000
967 E A 0.0000
968 R A -0.2681
969 L A 0.0000
970 L A 0.0000
971 L A 0.0000
972 Y A 0.2001
973 L A 0.0000
974 Y A 0.0000
975 C A 0.0732
976 H A -0.2831
977 E A -1.1501
978 L A -0.4337
979 S A 0.0000
980 I A 0.7410
981 E A -1.0486
982 F A 0.0000
983 Q A -0.9683
984 E A -1.9945
985 P A -1.3268
986 V A -0.5660
987 P A -0.2750
988 A A -0.0025
989 S A -0.0716
990 I A 0.2385
991 P A -0.5665
992 N A -1.1067
993 Y A 0.0000
994 Y A -0.9663
995 K A -1.7543
996 I A -0.8396
997 I A 0.0000
998 K A -2.5575
999 K A -2.3535
1000 P A -1.1743
1001 M A -0.9927
1002 D A 0.0000
1003 L A 0.0000
1004 S A -1.1119
1005 T A -0.9913
1006 V A 0.0000
1007 K A -0.9953
1008 K A -2.0445
1009 K A -1.9323
1010 L A 0.0000
1011 Q A -1.8579
1012 K A -2.1920
1013 K A -2.8055
1014 H A -2.1381
1015 S A -1.6049
1016 Q A -2.1755
1017 H A 0.0000
1018 Y A 0.0000
1019 Q A -0.9584
1020 I A 0.5336
1021 P A -0.1218
1022 D A -0.5079
1023 D A -0.8853
1024 F A 0.0000
1025 V A 0.0000
1026 A A -0.3494
1027 D A 0.0000
1028 V A 0.0000
1029 R A -0.4370
1030 L A -0.9386
1031 I A 0.0000
1032 F A 0.0000
1033 K A -2.7793
1034 N A 0.0000
1035 C A 0.0000
1036 E A -3.8303
1037 R A -3.1416
1038 F A -1.6147
1039 N A -2.5116
1040 E A -3.3451
1041 A A -2.8773
1042 D A -3.0027
1043 S A -2.6170
1044 E A -2.7083
1045 V A -1.9036
1046 A A -2.8396
1047 Q A -2.8291
1048 A A -1.3439
1049 G A 0.0000
1050 K A -1.4159
1051 A A -0.2745
1052 V A 0.0000
1053 A A -0.2506
1054 L A 0.6925
1055 Y A 0.0962
1056 F A 0.0000
1057 E A -1.1143
1058 D A -2.1736
1059 K A -1.7857
1060 L A 0.0000
1061 T A -2.2342
1062 E A -2.8551
1063 I A -1.5823
1064 Y A 0.0000
1065 S A -2.2117
1066 D A -2.5314
1067 R A -1.8367
1068 T A -0.7575
1069 F A -0.1048
1070 A A 0.0727
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 -0.5094 2.962 View CSV PDB
4.5 -0.6078 2.8813 View CSV PDB
5.0 -0.7292 2.7844 View CSV PDB
5.5 -0.8508 2.6797 View CSV PDB
6.0 -0.9491 2.5734 View CSV PDB
6.5 -1.0046 2.4669 View CSV PDB
7.0 -1.013 2.4221 View CSV PDB
7.5 -0.9882 2.4035 View CSV PDB
8.0 -0.9454 2.3963 View CSV PDB
8.5 -0.8903 2.3939 View CSV PDB
9.0 -0.8225 2.393 View CSV PDB