Project name: 22f71ddfcc43838 [mutate: VA892A, CC893A]

Status: done

Started: 2026-06-02 08:41:58
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
Mutated residues VA892A,CC893A
Energy difference between WT (input) and mutated protein (by FoldX) 1.87223 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:02:34)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2ef1cb71c9525a5/tmp/folded.pdb                (00:02:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:48)
Show buried residues
Minimal score value
-3.8484
Maximal score value
0.9092
Average score
-0.9958
Total score value
-185.215
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 -1.4094
886 N A -2.4383
887 E A -2.7996
888 D A -2.7004
889 W A -1.3855
890 C A 0.0000
891 A A -0.9383
892 A A -0.0987 mutated: VA892A
893 C A 0.0131 mutated: CC893A
894 Q A -1.4780
895 N A -1.9048
896 G A -1.4781
897 G A -1.7364
898 D A -1.6995
899 L A -0.8302
900 L A 0.0135
901 C A -1.2296
902 C A 0.0000
903 E A -3.0481
904 K A -2.5973
905 C A -1.7600
906 P A -2.1848
907 K A -1.7206
908 V A 0.0000
909 F A 0.0000
910 H A -0.3290
911 L A 0.3904
912 T A 0.1842
913 C A 0.1135
914 H A 0.0000
915 V A 0.0000
916 P A -0.3497
917 T A -0.1532
918 L A 0.0000
919 L A 0.8533
920 S A 0.8255
921 F A 0.9092
922 P A -0.3182
923 S A -0.5951
924 G A -1.2746
925 D A -2.4089
926 W A 0.0000
927 I A 0.0000
928 C A 0.0000
929 T A 0.0000
930 F A -0.1078
931 C A -0.7493
932 R A 0.0000
933 D A -2.0609
934 I A -1.1870
935 G A -1.6096
936 K A -2.5487
937 P A -2.4887
938 E A -2.9899
939 V A -2.2515
940 E A -2.1621
941 Y A 0.0000
942 D A -0.7507
943 C A 0.0000
944 D A -1.1932
945 N A -1.3252
946 L A -1.4279
947 Q A -1.8419
948 H A -2.5365
949 S A -2.6338
950 K A -3.2939
951 K A -3.5006
952 G A -2.7586
953 K A -2.9816
954 T A -1.3848
955 A A -0.8844
956 Q A -1.3597
957 G A -1.0243
958 L A 0.0000
959 S A -0.0911
960 P A -0.0430
961 V A 0.1816
962 D A 0.0121
963 Q A 0.0000
964 R A -0.4049
965 K A -0.4207
966 C A 0.0000
967 E A 0.0000
968 R A -0.2703
969 L A 0.0000
970 L A 0.0000
971 L A 0.0000
972 Y A 0.1689
973 L A 0.0000
974 Y A 0.0000
975 C A 0.0133
976 H A -0.3144
977 E A -1.1746
978 L A -0.4395
979 S A 0.0000
980 I A 0.7070
981 E A -1.0597
982 F A 0.0000
983 Q A -1.0047
984 E A -2.0075
985 P A -1.3240
986 V A -0.5679
987 P A -0.2775
988 A A -0.0125
989 S A -0.0864
990 I A 0.2092
991 P A -0.5897
992 N A -1.1370
993 Y A 0.0000
994 Y A -0.9823
995 K A -1.7601
996 I A -0.8347
997 I A 0.0000
998 K A -2.5571
999 K A -2.3549
1000 P A -1.1760
1001 M A -1.0017
1002 D A 0.0000
1003 L A 0.0000
1004 S A -1.1283
1005 T A -1.0066
1006 V A 0.0000
1007 K A -1.0306
1008 K A -2.1033
1009 K A -1.9800
1010 L A 0.0000
1011 Q A -1.9498
1012 K A -2.2133
1013 K A -2.8118
1014 H A -2.1811
1015 S A -1.6237
1016 Q A -2.2004
1017 H A 0.0000
1018 Y A 0.0000
1019 Q A -0.9998
1020 I A 0.5327
1021 P A -0.1131
1022 D A -0.4914
1023 D A -0.8429
1024 F A 0.0000
1025 V A 0.0000
1026 A A -0.3335
1027 D A 0.0000
1028 V A 0.0000
1029 R A -0.4608
1030 L A -0.9602
1031 I A 0.0000
1032 F A 0.0000
1033 K A -2.8307
1034 N A 0.0000
1035 C A 0.0000
1036 E A -3.8484
1037 R A -3.1527
1038 F A -1.6242
1039 N A -2.5094
1040 E A -3.3435
1041 A A -2.8763
1042 D A -3.0013
1043 S A -2.6145
1044 E A -2.7082
1045 V A -1.9051
1046 A A -2.8392
1047 Q A -2.8294
1048 A A -1.3460
1049 G A 0.0000
1050 K A -1.4349
1051 A A -0.2914
1052 V A 0.0000
1053 A A -0.2808
1054 L A 0.6366
1055 Y A 0.0486
1056 F A 0.0000
1057 E A -1.1558
1058 D A -2.2224
1059 K A -1.8647
1060 L A 0.0000
1061 T A -2.2548
1062 E A -2.8804
1063 I A -1.6019
1064 Y A 0.0000
1065 S A -2.2197
1066 D A -2.5295
1067 R A -1.8331
1068 T A -0.7571
1069 F A -0.1008
1070 A A 0.0702
Download PDB file
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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 -0.5103 2.957 View CSV PDB
4.5 -0.6091 2.8767 View CSV PDB
5.0 -0.731 2.7801 View CSV PDB
5.5 -0.8531 2.6756 View CSV PDB
6.0 -0.9514 2.5693 View CSV PDB
6.5 -1.0066 2.4631 View CSV PDB
7.0 -1.0144 2.3978 View CSV PDB
7.5 -0.9889 2.3782 View CSV PDB
8.0 -0.9453 2.3706 View CSV PDB
8.5 -0.8895 2.368 View CSV PDB
9.0 -0.821 2.3671 View CSV PDB