Project name: 4164a8c297a028f [mutate: VV34A]

Chain sequence(s)	A: LKHSISDYTEAEFLQLVTTICNADTSSEEELVKLVTHFEEMTEHPSGSALIYYPKEGDDDSPSGIVNTVKQWRAANGKSGFKQ
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	VV34A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.00168227 kcal/mol

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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       FoldX:    Building mutant model                                                       (00:00:52)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b877f351eeed3b/tmp/folded.pdb                 (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:47)

• Minimal score value: -3.7671
• Maximal score value: 0.9345
• Average score: -1.3211
• Total score value: -109.6493

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
3	L	A	0.2807
4	K	A	-1.7015
5	H	A	-1.7869
6	S	A	-1.5928
7	I	A	0.0000
8	S	A	-1.3927
9	D	A	-1.4523
10	Y	A	-1.4904
11	T	A	-1.9876
12	E	A	-2.6049
13	A	A	-1.5797
14	E	A	-2.1106
15	F	A	0.0000
16	L	A	-1.1137
17	Q	A	-1.5970
18	L	A	-0.6371
19	V	A	0.0000
20	T	A	-0.9906
21	T	A	-1.1110
22	I	A	0.0000
23	C	A	-0.7046
24	N	A	-1.7241
25	A	A	-1.4891
26	D	A	-2.4821
27	T	A	-1.7531
28	S	A	-1.4271
29	S	A	-1.9080
30	E	A	-2.8979
31	E	A	-2.8919
32	E	A	-2.4860
33	L	A	-1.4074
34	V	A	-0.1716	mutated: VV34A
35	K	A	-1.6453
36	L	A	-0.7263
37	V	A	-0.2820
38	T	A	-0.7446
39	H	A	-1.4016
40	F	A	0.0000
41	E	A	-2.2573
42	E	A	-2.9412
43	M	A	0.0000
44	T	A	0.0000
45	E	A	-2.8418
46	H	A	-1.6435
47	P	A	-0.9022
48	S	A	-0.6466
49	G	A	-0.8874
50	S	A	0.2976
51	A	A	0.3486
52	L	A	0.0000
53	I	A	0.0000
54	Y	A	0.9345
55	Y	A	0.6707
56	P	A	-1.5922
57	K	A	-3.0543
58	E	A	-3.1992
59	G	A	-2.8209
60	D	A	-3.3759
61	D	A	-3.7671
62	D	A	-2.8497
63	S	A	-1.6763
64	P	A	-1.1905
65	S	A	-1.1652
66	G	A	0.0000
67	I	A	0.0000
68	V	A	0.0000
69	N	A	-2.5148
70	T	A	-1.9001
71	V	A	0.0000
72	K	A	-2.4882
73	Q	A	-2.1146
74	W	A	-1.5046
75	R	A	0.0000
76	A	A	-1.3164
77	A	A	-0.9766
78	N	A	-1.3481
79	G	A	-1.3048
80	K	A	-1.8692
81	S	A	-1.2786
82	G	A	-1.6989
83	F	A	-1.6015
84	K	A	-2.1758
85	Q	A	-1.9864

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	-0.8673	1.3759
4.5	-1.0061	1.3266
5.0	-1.1826	1.2695
5.5	-1.367	1.2113
6.0	-1.5255	1.1579
6.5	-1.6287	1.1162
7.0	-1.6691	1.0888
7.5	-1.6651	1.072
8.0	-1.637	1.0615
8.5	-1.5932	1.057
9.0	-1.5343	1.0609