Project name: ba4cec71ff8dcf5 [mutate: YA48A]

Chain sequence(s)	A: MAAKPANVQDEHVIQAFKDAIALGNQKNGTTLEYIQLLSATQKVVSGYIFEGVVKTNDGDYKVKIWCKPGNTEKELQLFEKA
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	YA48A
Energy difference between WT (input) and mutated protein (by FoldX)	1.8078 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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                                                       (00:01:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3dc5361e248f9a2/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)

• Minimal score value: -3.1933
• Maximal score value: 1.7999
• Average score: -1.1782
• Total score value: -96.6152

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	1.3323
2	A	A	0.4419
3	A	A	-0.5300
4	K	A	-1.5469
5	P	A	-1.4322
6	A	A	-1.4666
7	N	A	-2.0717
8	V	A	-1.1219
9	Q	A	-2.0963
10	D	A	-2.4789
11	E	A	-3.0410
12	H	A	-2.5913
13	V	A	0.0000
14	I	A	-1.9566
15	Q	A	-2.2003
16	A	A	0.0000
17	F	A	0.0000
18	K	A	-1.6323
19	D	A	-1.0541
20	A	A	0.0000
21	I	A	0.0000
22	A	A	-0.9242
23	L	A	-0.8471
24	G	A	0.0000
25	N	A	-1.7739
26	Q	A	-2.3114
27	K	A	-2.6474
28	N	A	-2.2002
29	G	A	-1.7555
30	T	A	-1.2674
31	T	A	-1.2514
32	L	A	-1.5671
33	E	A	-2.5211
34	Y	A	-1.5031
35	I	A	-0.7307
36	Q	A	-1.1827
37	L	A	0.0000
38	L	A	0.4090
39	S	A	-0.2764
40	A	A	0.0000
41	T	A	-1.4290
42	Q	A	-0.9960
43	K	A	0.0790
44	V	A	1.7999
45	V	A	1.3908
46	S	A	0.2251
47	G	A	-0.0358
48	A	A	0.3395	mutated: YA48A
49	I	A	-0.2153
50	F	A	0.0000
51	E	A	-2.0635
52	G	A	-0.7953
53	V	A	-1.0772
54	V	A	0.0000
55	K	A	-2.0787
56	T	A	0.0000
57	N	A	-2.8801
58	D	A	-3.1933
59	G	A	-2.4721
60	D	A	-2.5636
61	Y	A	-2.2102
62	K	A	-2.2155
63	V	A	0.0000
64	K	A	-1.4992
65	I	A	0.0000
66	W	A	-0.8982
67	C	A	-1.0414
68	K	A	-1.8100
69	P	A	-1.3525
70	G	A	-1.4929
71	N	A	-2.0947
72	T	A	-1.8031
73	E	A	-2.8876
74	K	A	-2.1916
75	E	A	-1.9085
76	L	A	-0.7336
77	Q	A	-1.0329
78	L	A	-0.8287
79	F	A	-1.2973
80	E	A	-2.6173
81	K	A	-3.1862
82	A	A	-1.7517

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	-0.8075	1.6988
4.5	-0.8966	1.7022
5.0	-1.009	1.7118
5.5	-1.1191	1.7349
6.0	-1.1984	1.7787
6.5	-1.2267	1.8433
7.0	-1.2005	1.9221
7.5	-1.135	2.0074
8.0	-1.0485	2.095
8.5	-0.9503	2.1829
9.0	-0.8425	2.2693