Project name: VP7 mut 1jul26 [mutate: AF4A] [mutate: FY4A] [mutate: YN4A]

Chain sequence(s)	A: MDTYYANSTQEEPFLTSTLCLYYPTEAATEINDTEWKDTLSQLFLTKGWPTGSVYFKEYTDIASFSVDPQLYCDYNIVLMKYDSNLELDMSELADLILNEWLCNPMDITLYYYQQTDEANKWISMGSSCTIKVCPLNTQTLGIGCLTTDTNTFEEVATAEKLVITDVVDGVNHKLDVTTNTCTIRNCKKLGPRENVAVIQVGGSNILDITADPTTAPQTERMMRINWKKWWQVFYTVVDYVNQIVQVMSKRSRSLNSAAFYYRV
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	YN4A
Energy difference between WT (input) and mutated protein (by FoldX)	-1.03449 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]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:58)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:59)

• Minimal score value: -3.637
• Maximal score value: 2.6874
• Average score: -0.6125
• Total score value: -161.7054

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
1	M	A	0.0077
2	D	A	-1.4871
3	T	A	-0.9211
4	N	A	-1.2203	mutated: YN4A
5	Y	A	0.0333
6	A	A	-0.3916
7	N	A	-1.3227
8	S	A	-1.3415
9	T	A	-2.1296
10	Q	A	-2.9971
11	E	A	-3.1860
12	E	A	-2.7775
13	P	A	-1.7121
14	F	A	0.0296
15	L	A	0.9442
16	T	A	0.5182
17	S	A	0.0000
18	T	A	0.2199
19	L	A	0.0000
20	C	A	0.0000
21	L	A	0.0000
22	Y	A	0.0000
23	Y	A	0.0000
24	P	A	0.0000
25	T	A	-1.4434
26	E	A	-1.8800
27	A	A	0.0000
28	A	A	-1.5358
29	T	A	-1.6488
30	E	A	-2.3975
31	I	A	0.0000
32	N	A	-2.3899
33	D	A	-2.1528
34	T	A	-1.9498
35	E	A	-3.0473
36	W	A	0.0000
37	K	A	-2.2172
38	D	A	-3.0327
39	T	A	-1.9411
40	L	A	0.0000
41	S	A	-1.3793
42	Q	A	-1.4863
43	L	A	-0.6551
44	F	A	0.0000
45	L	A	-0.0958
46	T	A	-0.2889
47	K	A	-0.8828
48	G	A	-0.2320
49	W	A	0.0000
50	P	A	-0.0260
51	T	A	-0.4320
52	G	A	-0.2674
53	S	A	0.0000
54	V	A	0.3556
55	Y	A	0.4078
56	F	A	-0.2566
57	K	A	-1.4702
58	E	A	-2.2644
59	Y	A	0.0000
60	T	A	-0.8479
61	D	A	-0.8492
62	I	A	0.0000
63	A	A	0.0000
64	S	A	-0.5516
65	F	A	0.0000
66	S	A	0.0000
67	V	A	-0.3150
68	D	A	-1.8621
69	P	A	-1.2049
70	Q	A	-1.2352
71	L	A	0.0000
72	Y	A	0.8342
73	C	A	0.0000
74	D	A	-1.2277
75	Y	A	0.0000
76	N	A	0.0000
77	I	A	0.0000
78	V	A	0.0000
79	L	A	0.0000
80	M	A	0.0000
81	K	A	-1.3134
82	Y	A	-1.1766
83	D	A	-1.9739
84	S	A	-1.8612
85	N	A	-2.0071
86	L	A	-2.1308
87	E	A	-2.8479
88	L	A	0.0000
89	D	A	-2.8013
90	M	A	0.0000
91	S	A	-1.4451
92	E	A	-1.9451
93	L	A	0.0000
94	A	A	0.0000
95	D	A	-1.8549
96	L	A	0.0000
97	I	A	0.0000
98	L	A	0.0000
99	N	A	0.0000
100	E	A	-0.9234
101	W	A	-0.0244
102	L	A	0.9010
103	C	A	-0.2333
104	N	A	-1.5349
105	P	A	-1.5217
106	M	A	0.0000
107	D	A	-0.9769
108	I	A	0.1717
109	T	A	0.6979
110	L	A	2.0288
111	Y	A	1.9896
112	Y	A	1.1879
113	Y	A	0.1242
114	Q	A	-1.2925
115	Q	A	0.0000
116	T	A	-2.1549
117	D	A	-3.6370
118	E	A	-3.3582
119	A	A	-2.0550
120	N	A	0.0000
121	K	A	-2.0976
122	W	A	0.0000
123	I	A	0.0000
124	S	A	0.0000
125	M	A	-0.2197
126	G	A	-0.6991
127	S	A	-0.7866
128	S	A	-0.7927
129	C	A	0.0000
130	T	A	-0.3959
131	I	A	0.0000
132	K	A	-1.4383
133	V	A	0.0000
134	C	A	0.0000
135	P	A	0.5263
136	L	A	0.0000
137	N	A	-0.4411
138	T	A	-0.8074
139	Q	A	-1.1547
140	T	A	-0.0118
141	L	A	0.9749
142	G	A	1.2218
143	I	A	2.1026
144	G	A	0.6670
145	C	A	0.6233
146	L	A	1.4331
147	T	A	0.6347
148	T	A	0.0392
149	D	A	-0.5787
150	T	A	-1.2500
151	N	A	-1.8208
152	T	A	-1.1561
153	F	A	0.0000
154	E	A	-2.5287
155	E	A	-1.9016
156	V	A	-0.1297
157	A	A	0.0000
158	T	A	-0.4794
159	A	A	-0.4238
160	E	A	-1.0863
161	K	A	-1.3765
162	L	A	0.0000
163	V	A	0.0000
164	I	A	-0.1402
165	T	A	0.0000
166	D	A	-1.8382
167	V	A	-0.7419
168	V	A	-0.1138
169	D	A	-2.4716
170	G	A	-1.3855
171	V	A	-0.3903
172	N	A	-0.4670
173	H	A	0.0000
174	K	A	0.2187
175	L	A	0.0000
176	D	A	-1.1956
177	V	A	0.0000
178	T	A	-0.6386
179	T	A	-0.9213
180	N	A	-1.3859
181	T	A	-0.8966
182	C	A	0.0000
183	T	A	-0.5974
184	I	A	0.0000
185	R	A	-1.4226
186	N	A	-1.3944
187	C	A	0.0000
188	K	A	-1.3866
189	K	A	-0.9428
190	L	A	0.4800
191	G	A	-0.3159
192	P	A	-1.1963
193	R	A	-1.5936
194	E	A	-2.3781
195	N	A	0.0000
196	V	A	0.0000
197	A	A	0.0000
198	V	A	0.0000
199	I	A	0.0000
200	Q	A	0.0000
201	V	A	0.0000
202	G	A	-1.2118
203	G	A	-0.7714
204	S	A	-0.4269
205	N	A	-0.4893
206	I	A	1.3215
207	L	A	0.6933
208	D	A	-0.2991
209	I	A	0.8697
210	T	A	0.0183
211	A	A	-0.9792
212	D	A	-1.5427
213	P	A	-1.2549
214	T	A	-0.9048
215	T	A	-0.8606
216	A	A	-0.5905
217	P	A	-0.8872
218	Q	A	-1.9038
219	T	A	-1.5489
220	E	A	-2.4511
221	R	A	-1.7101
222	M	A	-0.8423
223	M	A	-0.2634
224	R	A	-0.3460
225	I	A	0.0000
226	N	A	-1.6221
227	W	A	-1.0852
228	K	A	-2.2152
229	K	A	-2.3111
230	W	A	0.0000
231	W	A	-0.5173
232	Q	A	-0.5289
233	V	A	0.0000
234	F	A	0.0000
235	Y	A	0.3690
236	T	A	-0.1001
237	V	A	0.0000
238	V	A	0.0000
239	D	A	-1.3201
240	Y	A	-0.1873
241	V	A	0.0000
242	N	A	-1.3823
243	Q	A	-1.1905
244	I	A	0.0000
245	V	A	0.0000
246	Q	A	-1.4846
247	V	A	-0.5953
248	M	A	0.0000
249	S	A	-1.8560
250	K	A	-2.9632
251	R	A	-2.6650
252	S	A	-2.0571
253	R	A	-2.4035
254	S	A	-1.0241
255	L	A	0.0961
256	N	A	-1.0625
257	S	A	-0.0979
258	A	A	0.5524
259	A	A	1.4372
260	F	A	2.6874
261	Y	A	2.5878
262	Y	A	2.0488
263	R	A	0.2185
264	V	A	1.3882