Project name: RVAC_29_03_2026 [mutate: YN5A] [mutate: TS16A, TS18A] [mutate: ST53A, VL54A] [mutate: YN55A] [mutate: YN72A] [mutate: LV102A] [mutate: VA102A] [mutate: IL108A] [mutate: LV108A] [mutate: TS109A] [mutate: YN111A] [mutate: LV141A] [mutate: GA142A] [mutate: IL143A] [mutate: GA144A] [mutate: CS145A] [mutate: LV146A] [mutate: TS147A] [mutate: VA168A] [mutate: IL206A] [mutate: LV207A] [mutate: YN235A]

Chain sequence(s)	A: MDTPNANSTQEEPFLSSSLCLYYPTEAATEINDTEWKDTLSQLFLTKGWPTGTLNFKEYTDIASFSVDPQLNCDYNIVLMKYDSNLELDMSELADLILNEWACNPMDVSLNYYQQTDEANKWISMGSSCTIKVCPLNTQTVALASVSTDTNTFEEVATAEKLVITDVADGVNHKLDVTTNTCTIRNCKKLGPRENVAVIQVGGSNLVDITADPTTAPQTERMMRINWKKWWQVFYTVVDYVNQIVQVMSKRSRSLNSAAFYYRV
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	YN235A
Energy difference between WT (input) and mutated protein (by FoldX)	0.407066 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                                                       (00:01:06)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:15)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:31)

• Minimal score value: -3.2992
• Maximal score value: 2.6181
• Average score: -0.7596
• Total score value: -200.5224

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	-1.5565
3	T	A	-1.1048
4	P	A	-1.4401
5	N	A	-2.0200
6	A	A	-1.3353
7	N	A	-1.9738
8	S	A	-1.7645
9	T	A	-2.0755
10	Q	A	-3.0578
11	E	A	-3.1952
12	E	A	-2.8691
13	P	A	-1.7798
14	F	A	0.0000
15	L	A	0.6243
16	S	A	0.2083
17	S	A	0.0000
18	S	A	-0.5801
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	-0.9488
26	E	A	-1.0695
27	A	A	0.0000
28	A	A	-1.1141
29	T	A	-1.1644
30	E	A	-1.3402
31	I	A	-1.5424
32	N	A	-2.3895
33	D	A	-2.8793
34	T	A	-2.3617
35	E	A	-3.2992
36	W	A	0.0000
37	K	A	-2.5051
38	D	A	-2.9929
39	T	A	-2.0059
40	L	A	0.0000
41	S	A	-1.6506
42	Q	A	-1.4942
43	L	A	-0.8428
44	F	A	0.0000
45	L	A	-0.1893
46	T	A	-0.4793
47	K	A	-0.8624
48	G	A	-0.3878
49	W	A	0.0000
50	P	A	-0.0510
51	T	A	-0.7582
52	G	A	-0.7089
53	T	A	-0.3531
54	L	A	0.0000
55	N	A	-1.4881
56	F	A	-1.0521
57	K	A	-1.5644
58	E	A	-1.6354
59	Y	A	0.0000
60	T	A	-0.7746
61	D	A	-0.9420
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	-0.2831
68	D	A	-1.8157
69	P	A	-1.5254
70	Q	A	-2.0654
71	L	A	0.0000
72	N	A	-1.7131
73	C	A	-1.2268
74	D	A	-1.2899
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	-0.7717
82	Y	A	-1.0312
83	D	A	-1.5188
84	S	A	-1.7638
85	N	A	-1.8631
86	L	A	-1.7438
87	E	A	-2.8020
88	L	A	0.0000
89	D	A	-2.4946
90	M	A	0.0000
91	S	A	-1.2109
92	E	A	-1.2214
93	L	A	0.0000
94	A	A	0.0000
95	D	A	-1.4177
96	L	A	0.0000
97	I	A	0.0000
98	L	A	0.0000
99	N	A	-0.8547
100	E	A	-0.8622
101	W	A	-0.8087
102	A	A	-0.6439
103	C	A	-0.7891
104	N	A	-1.7525
105	P	A	-1.4382
106	M	A	0.0000
107	D	A	-1.5187
108	V	A	-0.6029
109	S	A	-0.1316
110	L	A	0.7149
111	N	A	-0.4800
112	Y	A	-0.1217
113	Y	A	-0.5139
114	Q	A	-1.5355
115	Q	A	0.0000
116	T	A	-1.7800
117	D	A	-2.6061
118	E	A	-2.9727
119	A	A	-1.7062
120	N	A	0.0000
121	K	A	-1.8402
122	W	A	0.0000
123	I	A	0.0000
124	S	A	0.0000
125	M	A	0.0000
126	G	A	-0.8268
127	S	A	-0.8428
128	S	A	-0.8933
129	C	A	0.0000
130	T	A	-0.6412
131	I	A	0.0000
132	K	A	-1.7860
133	V	A	0.0000
134	C	A	0.0000
135	P	A	0.1050
136	L	A	0.0000
137	N	A	-0.4076
138	T	A	-0.7038
139	Q	A	-1.0211
140	T	A	-0.1470
141	V	A	1.0776
142	A	A	1.0108
143	L	A	1.3182
144	A	A	0.7086
145	S	A	0.5668
146	V	A	1.4566
147	S	A	0.6003
148	T	A	-0.0610
149	D	A	-0.7856
150	T	A	-1.4187
151	N	A	-1.9535
152	T	A	-1.1476
153	F	A	0.0000
154	E	A	-2.7324
155	E	A	-2.3797
156	V	A	-0.6747
157	A	A	0.0000
158	T	A	-0.5494
159	A	A	-0.5852
160	E	A	-1.5419
161	K	A	-1.4916
162	L	A	0.0000
163	V	A	0.0000
164	I	A	-0.4350
165	T	A	0.0000
166	D	A	-2.1508
167	V	A	-1.4988
168	A	A	-1.6402
169	D	A	-2.9126
170	G	A	-1.5448
171	V	A	-0.8640
172	N	A	-0.9962
173	H	A	0.0000
174	K	A	-0.2259
175	L	A	0.0000
176	D	A	-1.3601
177	V	A	0.0000
178	T	A	-0.6658
179	T	A	-0.8334
180	N	A	-1.3945
181	T	A	-0.9118
182	C	A	0.0000
183	T	A	-0.7277
184	I	A	0.0000
185	R	A	-1.3843
186	N	A	-1.4254
187	C	A	0.0000
188	K	A	-1.5812
189	K	A	-1.1551
190	L	A	0.1943
191	G	A	-0.5071
192	P	A	-1.1980
193	R	A	-1.3170
194	E	A	-2.0030
195	N	A	-1.2930
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	-1.2193
203	G	A	-0.9259
204	S	A	-0.5183
205	N	A	-0.8638
206	L	A	0.6208
207	V	A	0.2687
208	D	A	-1.0226
209	I	A	-0.7645
210	T	A	-0.7089
211	A	A	-1.2363
212	D	A	-1.9563
213	P	A	-1.5017
214	T	A	-0.9080
215	T	A	-0.8528
216	A	A	-0.8617
217	P	A	-1.3088
218	Q	A	-2.0002
219	T	A	-1.5422
220	E	A	-2.4369
221	R	A	-1.4807
222	M	A	0.0000
223	M	A	-0.6830
224	R	A	-0.9336
225	I	A	0.0000
226	N	A	-1.8237
227	W	A	-1.4701
228	K	A	-2.2311
229	K	A	-1.7499
230	W	A	0.0000
231	W	A	-0.8085
232	Q	A	-1.2507
233	V	A	0.0000
234	F	A	0.0000
235	N	A	-0.9595	mutated: YN235A
236	T	A	-0.8150
237	V	A	0.0000
238	V	A	0.0000
239	D	A	-1.7337
240	Y	A	-0.5400
241	V	A	0.0000
242	N	A	-1.2059
243	Q	A	-1.0293
244	I	A	-0.3891
245	V	A	0.0000
246	Q	A	-1.0243
247	V	A	0.0225
248	M	A	0.0000
249	S	A	-1.2821
250	K	A	-1.8237
251	R	A	-2.1698
252	S	A	-1.6441
253	R	A	-2.0281
254	S	A	-1.3275
255	L	A	0.2803
256	N	A	-0.7085
257	S	A	-0.0665
258	A	A	0.4831
259	A	A	1.4158
260	F	A	2.5826
261	Y	A	2.6181
262	Y	A	2.0962
263	R	A	0.2966
264	V	A	1.3961