Project name: 353d44da1fb835 [mutate: MF114A]

Chain sequence(s)	A: FSQQIYGVVYGNVTFHVPSNVPLKEVLWKKQKDKVAELENSEFRAFSSFKNRVYLDTVSGSLTIYNLTSSDEDEYEMESPNITDTMKFFLYVLES
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	MF114A
Energy difference between WT (input) and mutated protein (by FoldX)	0.0115808 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                                                       (00:03:07)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/353d44da1fb835/tmp/folded.pdb                 (00:03:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:26)

• Minimal score value: -4.0451
• Maximal score value: 1.676
• Average score: -0.7785
• Total score value: -73.962

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
29	F	A	1.5170
30	S	A	0.0193
31	Q	A	-0.8939
32	Q	A	-0.3644
33	I	A	0.3169
34	Y	A	1.6760
35	G	A	0.9329
36	V	A	1.0482
37	V	A	0.5460
38	Y	A	0.7966
39	G	A	0.2103
40	N	A	-0.7378
41	V	A	0.0000
42	T	A	-0.1448
43	F	A	0.0000
44	H	A	-1.0847
45	V	A	0.0000
46	P	A	-0.6523
47	S	A	-0.5577
48	N	A	-0.7747
49	V	A	-0.0286
50	P	A	-0.2376
51	L	A	0.0000
52	K	A	-3.3220
53	E	A	-3.6402
54	V	A	0.0000
55	L	A	-1.2433
56	W	A	0.0000
57	K	A	-2.5450
58	K	A	-2.6398
59	Q	A	-2.9804
60	K	A	-3.4846
61	D	A	-3.4821
62	K	A	-2.5562
63	V	A	0.0000
64	A	A	0.0000
65	E	A	-1.8166
66	L	A	0.0000
67	E	A	-4.0451
68	N	A	-3.4487
69	S	A	-2.8405
70	E	A	-3.1936
71	F	A	-1.4066
72	R	A	-2.0468
73	A	A	-1.2751
74	F	A	-1.3297
75	S	A	-1.0938
76	S	A	-0.9685
77	F	A	0.0000
78	K	A	-2.4557
79	N	A	-2.1780
80	R	A	-1.2833
81	V	A	-0.4315
82	Y	A	0.7730
83	L	A	0.0000
84	D	A	0.3990
85	T	A	-0.0887
86	V	A	1.1946
87	S	A	0.1016
88	G	A	0.0000
89	S	A	0.0000
90	L	A	0.0000
91	T	A	0.0880
92	I	A	0.0000
93	Y	A	-0.2358
94	N	A	-0.7399
95	L	A	0.0000
96	T	A	-0.2348
97	S	A	-0.3088
98	S	A	-0.6339
99	D	A	0.0000
100	E	A	-0.7482
101	D	A	-1.0517
102	E	A	-1.6611
103	Y	A	0.0000
104	E	A	-1.7377
105	M	A	0.0000
106	E	A	-1.7483
107	S	A	-1.7571
108	P	A	-1.7241
109	N	A	-2.0193
110	I	A	-1.0835
111	T	A	-1.2553
112	D	A	-2.0752
113	T	A	-1.2562
114	F	A	-0.6419	mutated: MF114A
115	K	A	-1.2203
116	F	A	0.0000
117	F	A	-0.1453
118	L	A	0.0000
119	Y	A	0.6863
120	V	A	0.0000
121	L	A	0.8169
122	E	A	-0.9277
123	S	A	-0.6062

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	-0.5391	3.7668
4.5	-0.6219	3.7672
5.0	-0.7287	3.7686
5.5	-0.8376	3.7725
6.0	-0.9241	3.7831
6.5	-0.9692	3.806
7.0	-0.971	3.8425
7.5	-0.9436	3.888
8.0	-0.9015	3.9374
8.5	-0.8518	3.988
9.0	-0.7953	4.0389