Project name: hb70 [mutate: AK75A]

Chain sequence(s)	A: SSIEEVEKMLKEMIEEVGCILEKGESSQTILDKVKEMIEKILEKVKCDGQKESMIEEVRKMLEKMIEEVGCKLEAGESSEEILKFVEKMAKEILEKVKCESESEKGKK
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	AK75A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.450029 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                                                       (00:03:47)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6a576e3c8dc056f/tmp/folded.pdb                (00:04:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:16)

• Minimal score value: -4.5216
• Maximal score value: 0.0
• Average score: -2.2299
• Total score value: -240.827

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	S	A	-1.2260
2	S	A	-1.4496
3	I	A	-2.1374
4	E	A	-3.2317
5	E	A	-3.2395
6	V	A	0.0000
7	E	A	-3.8929
8	K	A	-3.9846
9	M	A	-3.0975
10	L	A	0.0000
11	K	A	-4.1921
12	E	A	-3.8784
13	M	A	0.0000
14	I	A	-2.5612
15	E	A	-3.0341
16	E	A	-2.5064
17	V	A	0.0000
18	G	A	0.0000
19	C	A	-1.6421
20	I	A	0.0000
21	L	A	-2.2932
22	E	A	-3.2010
23	K	A	-3.1437
24	G	A	-2.5643
25	E	A	-2.6973
26	S	A	-1.5547
27	S	A	-1.7166
28	Q	A	-1.9333
29	T	A	-1.7312
30	I	A	0.0000
31	L	A	-1.8393
32	D	A	-2.8082
33	K	A	-2.5999
34	V	A	0.0000
35	K	A	-3.2305
36	E	A	-3.7176
37	M	A	-2.9687
38	I	A	0.0000
39	E	A	-4.0700
40	K	A	-3.6118
41	I	A	0.0000
42	L	A	0.0000
43	E	A	-3.3544
44	K	A	-2.5731
45	V	A	0.0000
46	K	A	-3.1268
47	C	A	-1.1788
48	D	A	-1.7379
49	G	A	-1.8219
50	Q	A	-2.5620
51	K	A	-3.6923
52	E	A	-3.6428
53	S	A	-2.6567
54	M	A	0.0000
55	I	A	-3.3927
56	E	A	-4.1049
57	E	A	-3.5192
58	V	A	0.0000
59	R	A	-3.8898
60	K	A	-3.8998
61	M	A	-2.7442
62	L	A	0.0000
63	E	A	-3.3678
64	K	A	-3.2823
65	M	A	0.0000
66	I	A	-2.0849
67	E	A	-2.7549
68	E	A	-2.3144
69	V	A	0.0000
70	G	A	0.0000
71	C	A	-1.8223
72	K	A	-2.3968
73	L	A	-2.3950
74	E	A	-3.0317
75	K	A	-3.1495	mutated: AK75A
76	G	A	-2.4734
77	E	A	-2.7969
78	S	A	-2.0549
79	S	A	-2.1151
80	E	A	-2.9323
81	E	A	-2.5918
82	I	A	0.0000
83	L	A	-1.7784
84	K	A	-2.4259
85	F	A	-1.9449
86	V	A	0.0000
87	E	A	-3.1415
88	K	A	-3.2491
89	M	A	-2.6170
90	A	A	0.0000
91	K	A	-4.0987
92	E	A	-3.9186
93	I	A	0.0000
94	L	A	-2.7101
95	E	A	-3.3522
96	K	A	-2.5590
97	V	A	0.0000
98	K	A	-2.4063
99	C	A	-1.7067
100	E	A	-2.9418
101	S	A	0.0000
102	E	A	-3.6614
103	S	A	-3.1917
104	E	A	-4.5216
105	K	A	-4.4934
106	G	A	-3.6195
107	K	A	-3.9683
108	K	A	-3.3048

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	-2.2576	0.0
4.5	-2.4519	0.0
5.0	-2.7173	0.0
5.5	-2.9976	0.0
6.0	-3.2222	0.0
6.5	-3.3297	0.0
7.0	-3.3013	0.0
7.5	-3.17	0.0
8.0	-2.9839	0.0
8.5	-2.7737	0.0
9.0	-2.5538	0.0