Project name: e4d9bd0224d6441 [mutate: VA34A]

Chain sequence(s)	A: MELKHSISDYTEAEFLQLVTTICNADTSSEEELVKLVTHFEEMTEHPSGSDLIYYPKEGDDDSPSGIVNTVKQWRAANGKSGFKQG
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	VA34A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.329599 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:00:53)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/20ee72f7fc7f982/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:41)

• Minimal score value: -3.9768
• Maximal score value: 0.939
• Average score: -1.3576
• Total score value: -116.7506

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	M	A	0.0298
2	E	A	-1.1644
3	L	A	-0.4657
4	K	A	-1.0606
5	H	A	-1.3801
6	S	A	-1.1611
7	I	A	0.0000
8	S	A	-1.4469
9	D	A	-1.5175
10	Y	A	0.0000
11	T	A	-2.0343
12	E	A	-2.4698
13	A	A	-1.3579
14	E	A	-1.7439
15	F	A	0.0000
16	L	A	-0.9328
17	Q	A	-1.3023
18	L	A	0.0000
19	V	A	0.0000
20	T	A	-0.9743
21	T	A	-1.0443
22	I	A	0.0000
23	C	A	-0.7385
24	N	A	-1.7034
25	A	A	-1.6469
26	D	A	-2.4318
27	T	A	-1.8761
28	S	A	-1.3512
29	S	A	-2.1550
30	E	A	-3.2285
31	E	A	-3.2836
32	E	A	-2.6900
33	L	A	-2.0910
34	A	A	-1.7505	mutated: VA34A
35	K	A	-2.1794
36	L	A	0.0000
37	V	A	-0.8564
38	T	A	-1.1983
39	H	A	-1.4162
40	F	A	0.0000
41	E	A	-2.1048
42	E	A	-2.7093
43	M	A	0.0000
44	T	A	0.0000
45	E	A	-2.1629
46	H	A	-1.4702
47	P	A	-0.8572
48	S	A	-0.6821
49	G	A	-1.1732
50	S	A	-0.2117
51	D	A	-0.4646
52	L	A	-0.7057
53	I	A	0.3806
54	Y	A	0.9390
55	Y	A	0.3871
56	P	A	-1.8836
57	K	A	-3.3329
58	E	A	-3.5271
59	G	A	-3.0998
60	D	A	-3.7768
61	D	A	-3.9768
62	D	A	-3.1815
63	S	A	-1.7460
64	P	A	-1.0977
65	S	A	-1.1899
66	G	A	0.0000
67	I	A	0.0000
68	V	A	0.0000
69	N	A	-1.8625
70	T	A	-1.6882
71	V	A	0.0000
72	K	A	-2.1347
73	Q	A	-2.0707
74	W	A	-1.4802
75	R	A	0.0000
76	A	A	-1.4457
77	A	A	-1.2054
78	N	A	-1.8628
79	G	A	-1.4933
80	K	A	-1.9469
81	S	A	-1.2744
82	G	A	-1.6327
83	F	A	-1.7759
84	K	A	-2.6407
85	Q	A	-2.3742
86	G	A	-1.5923

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	-0.6854	1.8185
4.5	-0.8324	1.6979
5.0	-1.0177	1.5565
5.5	-1.2123	1.4098
6.0	-1.3852	1.2686
6.5	-1.5088	1.1405
7.0	-1.5765	1.0258
7.5	-1.6051	0.92
8.0	-1.6118	0.8219
8.5	-1.6024	0.7373
9.0	-1.576	0.6781