Project name: e3d9126e505366a [mutate: IA909A, VA911A, TA912A, IA923A, VA915A]

Chain sequence(s)	A: GIGVTQNVLYENQKLIANQFNSAIGKIQDSLSSTASALGKLQDVVNQNAQ; B: SVVNIQKEIDRLNEVAKNLNESLIDLQ
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
Mutated residues	VA911A,IA923A,TA912A,VA915A,IA909A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.0751576 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:19)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/37252647421031/tmp/folded.pdb                 (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:59)

• Minimal score value: -4.3151
• Maximal score value: 1.242
• Average score: -1.3057
• Total score value: -100.5399

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	-0.8697
909	A	A	-0.8753	mutated: IA909A
910	G	A	-1.1664
911	A	A	-0.8113	mutated: VA911A
912	A	A	-0.8373	mutated: TA912A
913	Q	A	-1.5068
914	N	A	-1.9787
915	A	A	-1.0721	mutated: VA915A
916	L	A	-0.1274
917	Y	A	-0.8592
918	E	A	-2.2578
919	N	A	-1.8773
920	Q	A	-1.8615
921	K	A	-1.2670
922	L	A	-0.4749
923	A	A	-0.8775	mutated: IA923A
924	A	A	0.0000
925	N	A	-1.5384
926	Q	A	-1.4014
927	F	A	-0.0517
928	N	A	-0.6412
929	S	A	-1.0619
930	A	A	-0.8122
931	I	A	-0.5252
932	G	A	-1.1643
933	K	A	-1.8917
934	I	A	-0.3245
935	Q	A	-1.5497
936	D	A	-2.4044
937	S	A	-0.9986
938	L	A	-1.1515
939	S	A	-1.2097
940	S	A	-0.6768
941	T	A	-0.5741
942	A	A	0.0000
943	S	A	-0.5941
944	A	A	-0.2886
945	L	A	-0.4392
946	G	A	-1.2875
947	K	A	-1.4989
948	L	A	0.1342
949	Q	A	-0.4918
950	D	A	-1.8166
951	V	A	-0.6021
952	V	A	0.3060
953	N	A	-0.5954
954	Q	A	-1.8519
955	N	A	-1.7941
956	A	A	-0.9332
957	Q	A	-1.5788
1175	S	B	0.6046
1176	V	B	1.2420
1177	V	B	0.9178
1178	N	B	-1.2826
1179	I	B	-1.2399
1180	Q	B	-2.6241
1181	K	B	-3.7103
1182	E	B	-3.9131
1183	I	B	0.0000
1184	D	B	-3.7362
1185	R	B	-4.3151
1186	L	B	-2.9054
1187	N	B	-3.3918
1188	E	B	-3.7114
1189	V	B	-2.3024
1190	A	B	-2.2975
1191	K	B	-3.5119
1192	N	B	-2.5578
1193	L	B	-1.6677
1194	N	B	-2.3606
1195	E	B	-2.5992
1196	S	B	-1.0012
1197	L	B	-0.3482
1198	I	B	-0.1699
1199	D	B	-1.5347
1200	L	B	-0.8289
1201	Q	B	-1.2649

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	-0.8576	1.5408
4.5	-0.9688	1.3203
5.0	-1.1102	1.2048
5.5	-1.257	1.0703
6.0	-1.3817	1.0627
6.5	-1.4616	1.0706
7.0	-1.4918	1.0863
7.5	-1.4862	1.1041
8.0	-1.461	1.1226
8.5	-1.4221	1.1413
9.0	-1.3672	1.1599