Project name: DENV2_Wing_WT [mutate: TV61A, GE62A, DK63A, IQ64A]

Chain sequence(s)	A: EQYKFQPESPSKLASAIQKAHEEGICGIRSVTRLENLMWKQITPELNHILSENEVKLTIMTGDIKGIMQAGKRSLRPQPTELKYSWKTWGKAKMLSTESHNQTFLIDGPETAECPNTNRAWNSLEVEDYGFGVFTTNIWLKLKEK
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	IQ64A,TV61A,GE62A,DK63A
Energy difference between WT (input) and mutated protein (by FoldX)	4.74495 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                                                       (00:00:58)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5776e315bc21394/tmp/folded.pdb                (00:02:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:17)

• Minimal score value: -3.4397
• Maximal score value: 2.6113
• Average score: -0.9149
• Total score value: -132.6574

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	E	A	-1.1948
2	Q	A	-1.3874
3	Y	A	0.1825
4	K	A	-0.3074
5	F	A	0.1847
6	Q	A	-0.4936
7	P	A	0.0000
8	E	A	-2.3891
9	S	A	-1.4351
10	P	A	-0.8959
11	S	A	-1.2998
12	K	A	-1.9348
13	L	A	0.0000
14	A	A	0.0000
15	S	A	0.0000
16	A	A	0.0000
17	I	A	0.0000
18	Q	A	-1.4812
19	K	A	-2.2795
20	A	A	0.0000
21	H	A	-2.2284
22	E	A	-3.1974
23	E	A	-3.2002
24	G	A	-2.2391
25	I	A	0.0000
26	C	A	-1.1988
27	G	A	0.0000
28	I	A	0.0000
29	R	A	0.0000
30	S	A	0.0000
31	V	A	0.2924
32	T	A	-0.0662
33	R	A	-1.3442
34	L	A	0.0825
35	E	A	0.0000
36	N	A	0.0000
37	L	A	0.1838
38	M	A	0.0000
39	W	A	0.0000
40	K	A	-1.1092
41	Q	A	-0.9278
42	I	A	0.0000
43	T	A	0.0000
44	P	A	-0.4911
45	E	A	-0.4002
46	L	A	0.0000
47	N	A	-1.1160
48	H	A	-1.2202
49	I	A	0.0000
50	L	A	0.0000
51	S	A	-2.4632
52	E	A	-2.7816
53	N	A	-2.4821
54	E	A	-2.8914
55	V	A	-2.0254
56	K	A	-2.7474
57	L	A	0.0000
58	T	A	0.0000
59	I	A	0.0000
60	M	A	0.1361
61	V	A	-0.6843	mutated: TV61A
62	E	A	-2.2278	mutated: GE62A
63	K	A	-3.0103	mutated: DK63A
64	Q	A	0.0000	mutated: IQ64A
65	K	A	-2.2738
66	G	A	-0.4777
67	I	A	1.4153
68	M	A	0.5505
69	Q	A	-0.1081
70	A	A	-0.3799
71	G	A	-1.4475
72	K	A	-2.5768
73	R	A	-2.6151
74	S	A	-1.7997
75	L	A	0.0000
76	R	A	-2.8036
77	P	A	-2.1753
78	Q	A	-1.3756
79	P	A	-1.0122
80	T	A	-1.3778
81	E	A	-2.4121
82	L	A	-1.8432
83	K	A	-2.3725
84	Y	A	-1.1499
85	S	A	-0.5051
86	W	A	0.1222
87	K	A	-1.6014
88	T	A	-1.5021
89	W	A	-1.0205
90	G	A	-1.5440
91	K	A	-2.3355
92	A	A	-1.3833
93	K	A	-1.2110
94	M	A	0.6205
95	L	A	1.1602
96	S	A	-0.3343
97	T	A	-0.8258
98	E	A	-1.9352
99	S	A	-1.9567
100	H	A	-2.2260
101	N	A	-2.1817
102	Q	A	-1.9217
103	T	A	-0.8817
104	F	A	0.0000
105	L	A	-0.1011
106	I	A	0.0000
107	D	A	0.0000
108	G	A	-1.9986
109	P	A	-1.9274
110	E	A	-2.1443
111	T	A	-1.4781
112	A	A	-1.2255
113	E	A	-2.0795
114	C	A	0.0000
115	P	A	-1.4123
116	N	A	-1.5569
117	T	A	-1.2959
118	N	A	-1.8401
119	R	A	0.0000
120	A	A	0.0000
121	W	A	-0.6483
122	N	A	-0.9135
123	S	A	0.0000
124	L	A	-1.3970
125	E	A	-2.3160
126	V	A	-1.1123
127	E	A	-2.2946
128	D	A	-2.2447
129	Y	A	0.1611
130	G	A	0.4795
131	F	A	2.3105
132	G	A	1.5290
133	V	A	2.6113
134	F	A	2.2263
135	T	A	0.6988
136	T	A	0.0000
137	N	A	0.0333
138	I	A	0.0000
139	W	A	-1.2923
140	L	A	0.0000
141	K	A	-2.4217
142	L	A	0.0000
143	K	A	-2.7946
144	E	A	-3.4397
145	K	A	-2.9858

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	-0.7365	5.3056
4.5	-0.8208	5.2609
5.0	-0.9309	5.2067
5.5	-1.0432	5.1517
6.0	-1.1261	5.1046
6.5	-1.152	5.0731
7.0	-1.1171	5.0576
7.5	-1.0408	5.0516
8.0	-0.9442	5.0495
8.5	-0.8395	5.0488
9.0	-0.7327	5.0483