Project name: RVAC_29_03_2026 [mutate: YH5A] [mutate: LM15A] [mutate: TD16A] [mutate: VI54A] [mutate: YK55A] [mutate: YK72A] [mutate: LN102A] [mutate: IV108A] [mutate: TS109A] [mutate: LM110A] [mutate: YF111A] [mutate: YQ112A] [mutate: FK111A] [mutate: VM168A] [mutate: LR207A] [mutate: IV206A] [mutate: VA206A] [mutate: YH235A] [mutate: VI247A] [mutate: LI255A] [mutate: IV255A] [mutate: AS258A] [mutate: VI255A] [mutate: SN258A] [mutate: IR255A] [mutate: YF261A]

Chain sequence(s)	A: MDTPHANSTQEEPFMDSTLCLYYPTEAATEINDTEWKDTLSQLFLTKGWPTGSIKFKEYTDIASFSVDPQLKCDYNIVLMKYDSNLELDMSELADLILNEWNCNPMDVSMKQYQQTDEANKWISMGSSCTIKVCPLNTQTLGIGCLTTDTNTFEEVATAEKLVITDVMDGVNHKLDVTTNTCTIRNCKKLGPRENVAVIQVGGSNARDITADPTTAPQTERMMRINWKKWWQVFHTVVDYVNQIVQIMSKRSRSRNSNAFYYRV
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	YF261A
Energy difference between WT (input) and mutated protein (by FoldX)	0.325275 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                                                       (00:01:08)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:12)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:22)

• Minimal score value: -3.4211
• Maximal score value: 3.026
• Average score: -0.8805
• Total score value: -232.4405

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	0.1615
2	D	A	-1.5207
3	T	A	-1.0356
4	P	A	-1.3048
5	H	A	-1.7371
6	A	A	-1.1988
7	N	A	-1.8904
8	S	A	-1.7193
9	T	A	-2.0739
10	Q	A	-3.0302
11	E	A	-3.2558
12	E	A	-3.1823
13	P	A	-2.2026
14	F	A	-1.1827
15	M	A	-0.7650
16	D	A	-1.6582
17	S	A	0.0000
18	T	A	-1.0353
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	-0.8448
26	E	A	-1.0671
27	A	A	0.0000
28	A	A	-0.9842
29	T	A	-1.1035
30	E	A	-1.3320
31	I	A	0.0000
32	N	A	-2.0777
33	D	A	-2.0622
34	T	A	-1.9614
35	E	A	-3.0318
36	W	A	0.0000
37	K	A	-2.3599
38	D	A	-2.9769
39	T	A	-1.9046
40	L	A	0.0000
41	S	A	-1.6381
42	Q	A	-1.4799
43	L	A	-0.8215
44	F	A	0.0000
45	L	A	-0.1374
46	T	A	-0.4153
47	K	A	-0.7007
48	G	A	-0.3211
49	W	A	0.0000
50	P	A	-0.3891
51	T	A	-0.7343
52	G	A	-0.6739
53	S	A	-0.6726
54	I	A	0.0000
55	K	A	-1.3667
56	F	A	0.0000
57	K	A	-1.4233
58	E	A	-1.3279
59	Y	A	0.0000
60	T	A	-0.7041
61	D	A	-0.9049
62	I	A	0.0000
63	A	A	0.0000
64	S	A	-0.6103
65	F	A	0.0000
66	S	A	0.0000
67	V	A	-0.2848
68	D	A	-1.8222
69	P	A	-1.5885
70	Q	A	-2.1894
71	L	A	0.0000
72	K	A	-2.1723
73	C	A	0.0000
74	D	A	-1.6310
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	-0.7572
82	Y	A	-1.0025
83	D	A	-1.5068
84	S	A	-1.7583
85	N	A	-1.8595
86	L	A	-1.7421
87	E	A	-2.8030
88	L	A	0.0000
89	D	A	-2.4657
90	M	A	0.0000
91	S	A	-1.1515
92	E	A	-1.1525
93	L	A	0.0000
94	A	A	0.0000
95	D	A	-1.2047
96	L	A	0.0000
97	I	A	0.0000
98	L	A	-0.8664
99	N	A	-1.0528
100	E	A	-1.8858
101	W	A	-1.7863
102	N	A	-2.2583
103	C	A	-1.5760
104	N	A	-2.0822
105	P	A	-1.3798
106	M	A	0.0000
107	D	A	-1.6231
108	V	A	-0.9797
109	S	A	-0.5446
110	M	A	-0.0694
111	K	A	-1.4651
112	Q	A	-1.6570
113	Y	A	-1.2253
114	Q	A	-1.6505
115	Q	A	0.0000
116	T	A	-1.8115
117	D	A	-2.7722
118	E	A	-3.0552
119	A	A	-2.0158
120	N	A	0.0000
121	K	A	-1.9911
122	W	A	0.0000
123	I	A	0.0000
124	S	A	0.0000
125	M	A	0.0000
126	G	A	-0.8269
127	S	A	-0.8428
128	S	A	-0.8933
129	C	A	0.0000
130	T	A	-0.6305
131	I	A	0.0000
132	K	A	-1.7817
133	V	A	0.0000
134	C	A	0.0000
135	P	A	0.1843
136	L	A	0.0000
137	N	A	-0.3013
138	T	A	-0.7633
139	Q	A	-1.1020
140	T	A	-0.3427
141	L	A	1.0310
142	G	A	1.1357
143	I	A	1.8620
144	G	A	0.6029
145	C	A	0.6252
146	L	A	1.4723
147	T	A	0.6356
148	T	A	-0.0085
149	D	A	-0.6052
150	T	A	-1.3279
151	N	A	-1.8749
152	T	A	-1.1657
153	F	A	0.0000
154	E	A	-2.7685
155	E	A	-2.3668
156	V	A	-0.6708
157	A	A	0.0000
158	T	A	-0.5474
159	A	A	-0.5852
160	E	A	-1.5436
161	K	A	-1.4934
162	L	A	0.0000
163	V	A	0.0000
164	I	A	-0.4379
165	T	A	0.0000
166	D	A	-2.0009
167	V	A	-1.1109
168	M	A	-0.8557
169	D	A	-2.5664
170	G	A	-1.3769
171	V	A	-0.8172
172	N	A	-1.2527
173	H	A	0.0000
174	K	A	-0.9716
175	L	A	0.0000
176	D	A	-1.3514
177	V	A	0.0000
178	T	A	-0.6545
179	T	A	-0.8274
180	N	A	-1.3945
181	T	A	-0.9118
182	C	A	0.0000
183	T	A	-0.7010
184	I	A	0.0000
185	R	A	-1.5475
186	N	A	-1.7060
187	C	A	0.0000
188	K	A	-2.6951
189	K	A	-1.9891
190	L	A	-1.1651
191	G	A	-0.9345
192	P	A	-1.1568
193	R	A	-1.3496
194	E	A	-2.0223
195	N	A	-1.3335
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	-1.2117
203	G	A	-1.3417
204	S	A	-1.1651
205	N	A	-1.9647
206	A	A	-1.5765
207	R	A	-1.8543
208	D	A	-2.1972
209	I	A	-1.4537
210	T	A	-1.0828
211	A	A	-1.2383
212	D	A	-1.9384
213	P	A	-1.3082
214	T	A	-0.8703
215	T	A	-0.8305
216	A	A	-0.8424
217	P	A	-1.1279
218	Q	A	-1.6782
219	T	A	-1.0525
220	E	A	-1.3657
221	R	A	-0.9583
222	M	A	0.0000
223	M	A	-0.5586
224	R	A	-1.1221
225	I	A	0.0000
226	N	A	-1.8317
227	W	A	-1.4776
228	K	A	-2.2388
229	K	A	-1.8092
230	W	A	0.0000
231	W	A	-0.7704
232	Q	A	-1.2990
233	V	A	0.0000
234	F	A	0.0000
235	H	A	-0.9895
236	T	A	-0.8302
237	V	A	0.0000
238	V	A	0.0000
239	D	A	-1.7046
240	Y	A	-0.4858
241	V	A	0.0000
242	N	A	-1.0630
243	Q	A	-0.9315
244	I	A	-0.3535
245	V	A	0.0000
246	Q	A	-1.0404
247	I	A	-0.0513
248	M	A	0.0000
249	S	A	-1.3544
250	K	A	-1.9345
251	R	A	-2.3017
252	S	A	-2.0711
253	R	A	-3.0596
254	S	A	-3.2012
255	R	A	-3.4211
256	N	A	-3.0490
257	S	A	-2.0341
258	N	A	-1.3508
259	A	A	0.5638
260	F	A	2.5532
261	F	A	3.0260	mutated: YF261A
262	Y	A	2.3950
263	R	A	0.4673
264	V	A	1.4695