Project name: e7c2262bd1aa5c9 [mutate: SV97A]

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	SV97A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.320983 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                                                       (00:02:23)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e7c2262bd1aa5c9/tmp/folded.pdb                (00:02:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:38)

• Minimal score value: -4.0451
• Maximal score value: 1.6755
• Average score: -0.7192
• Total score value: -68.3196

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	1.4764
30	S	A	-0.0419
31	Q	A	-0.9426
32	Q	A	-0.3644
33	I	A	0.3164
34	Y	A	1.6755
35	G	A	1.1431
36	V	A	1.3066
37	V	A	0.9910
38	Y	A	1.0222
39	G	A	0.2005
40	N	A	-0.7426
41	V	A	0.0000
42	T	A	-0.1448
43	F	A	0.0000
44	H	A	-1.0846
45	V	A	0.0000
46	P	A	-0.6833
47	S	A	-0.5537
48	N	A	-0.7746
49	V	A	-0.0260
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	-2.6404
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	0.1017
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	-0.2391
94	N	A	-0.7461
95	L	A	0.0000
96	T	A	0.7165
97	V	A	1.6688	mutated: SV97A
98	S	A	0.3151
99	D	A	0.0000
100	E	A	-0.1534
101	D	A	-0.8178
102	E	A	-1.6620
103	Y	A	0.0000
104	E	A	-1.8350
105	M	A	0.0000
106	E	A	-1.8149
107	S	A	-1.7883
108	P	A	-1.7166
109	N	A	-2.0074
110	I	A	-1.1070
111	T	A	-1.2826
112	D	A	-2.1541
113	T	A	-1.4112
114	M	A	-0.9664
115	K	A	-1.3797
116	F	A	0.0000
117	F	A	-0.1462
118	L	A	0.0000
119	Y	A	0.9880
120	V	A	0.0000
121	L	A	1.1762
122	E	A	-0.6405
123	S	A	-0.6114

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	-0.4787	3.6618
4.5	-0.5604	3.6623
5.0	-0.6669	3.6635
5.5	-0.7766	3.6673
6.0	-0.8653	3.6775
6.5	-0.9134	3.6998
7.0	-0.9175	3.7359
7.5	-0.8913	3.7811
8.0	-0.8497	3.8304
8.5	-0.8	3.881
9.0	-0.7435	3.932