Project name: cc02bce25e4680d [mutate: EI104A, EV102A]

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	EI104A,EV102A
Energy difference between WT (input) and mutated protein (by FoldX)	-2.07009 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:01:08)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cc02bce25e4680d/tmp/folded.pdb                (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:17)

• Minimal score value: -4.0418
• Maximal score value: 1.6622
• Average score: -0.7437
• Total score value: -70.6472

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	1.4099
30	S	A	0.0851
31	Q	A	-0.9216
32	Q	A	-0.3133
33	I	A	0.3876
34	Y	A	1.6622
35	G	A	0.9319
36	V	A	1.0480
37	V	A	0.5458
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	-1.0846
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	-3.6173
54	V	A	0.0000
55	L	A	-1.1096
56	W	A	0.0000
57	K	A	-2.3396
58	K	A	-2.3732
59	Q	A	-2.7632
60	K	A	-3.3914
61	D	A	-3.4951
62	K	A	-2.5473
63	V	A	0.0000
64	A	A	0.0000
65	E	A	-1.8066
66	L	A	0.0000
67	E	A	-4.0418
68	N	A	-3.4487
69	S	A	-2.8405
70	E	A	-3.1936
71	F	A	-1.4066
72	R	A	-2.0445
73	A	A	-1.2751
74	F	A	-1.3395
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	-0.2358
94	N	A	-0.7399
95	L	A	0.0000
96	T	A	-0.2356
97	S	A	-0.3082
98	S	A	-0.6322
99	D	A	0.0000
100	E	A	-0.5711
101	D	A	-0.5651
102	V	A	-0.7126	mutated: EV102A
103	Y	A	0.0000
104	I	A	-1.1916	mutated: EI104A
105	M	A	0.0000
106	E	A	-1.6067
107	S	A	-1.7282
108	P	A	-1.6906
109	N	A	-1.9910
110	I	A	-1.0861
111	T	A	-1.2702
112	D	A	-2.1725
113	T	A	-1.3253
114	M	A	-0.9074
115	K	A	-1.2419
116	F	A	0.0000
117	F	A	0.1955
118	L	A	0.0000
119	Y	A	0.7862
120	V	A	0.0000
121	L	A	0.8159
122	E	A	-0.9279
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	-0.5647	3.515
4.5	-0.6377	3.5156
5.0	-0.7324	3.5175
5.5	-0.8286	3.5231
6.0	-0.9031	3.538
6.5	-0.9384	3.5695
7.0	-0.9332	3.6187
7.5	-0.9001	3.6789
8.0	-0.8529	3.7438
8.5	-0.7976	3.8103
9.0	-0.7352	3.8771