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] [mutate: VL247A] [mutate: FW260A] [mutate: YN261A] [mutate: VL264A] [mutate: YN262A] [mutate: LV110A] [mutate: ST109A]

Chain sequence(s)	A: MDTPNANSTQEEPFLSSSLCLYYPTEAATEINDTEWKDTLSQLFLTKGWPTGTLNFKEYTDIASFSVDPQLNCDYNIVLMKYDSNLELDMSELADLILNEWACNPMDVSVNYYQQTDEANKWISMGSSCTIKVCPLNTQTVALASVSTDTNTFEEVATAEKLVITDVADGVNHKLDVTTNTCTIRNCKKLGPRENVAVIQVGGSNLVDITADPTTAPQTERMMRINWKKWWQVFNTVVDYVNQIVQLMSKRSRSLNSAAWNNRL
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	ST109A
Energy difference between WT (input) and mutated protein (by FoldX)	0.388995 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                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:27)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:32)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:06)

• Minimal score value: -3.3018
• Maximal score value: 1.4566
• Average score: -0.8204
• Total score value: -216.5847

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	-0.9487
26	E	A	-1.0694
27	A	A	0.0000
28	A	A	-1.1147
29	T	A	-1.1656
30	E	A	-1.3406
31	I	A	-1.5431
32	N	A	-2.3929
33	D	A	-2.8870
34	T	A	-2.3657
35	E	A	-3.3018
36	W	A	0.0000
37	K	A	-2.5062
38	D	A	-2.9929
39	T	A	-2.0061
40	L	A	0.0000
41	S	A	-1.6492
42	Q	A	-1.4922
43	L	A	-0.8410
44	F	A	0.0000
45	L	A	-0.1841
46	T	A	-0.4767
47	K	A	-0.8601
48	G	A	-0.3860
49	W	A	0.0000
50	P	A	-0.0493
51	T	A	-0.7569
52	G	A	-0.7083
53	T	A	-0.3525
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	-1.2897
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	-1.2059
93	L	A	0.0000
94	A	A	0.0000
95	D	A	-1.3675
96	L	A	0.0000
97	I	A	0.0000
98	L	A	-1.0279
99	N	A	-0.7828
100	E	A	-0.8306
101	W	A	-0.7924
102	A	A	-0.6439
103	C	A	-0.7891
104	N	A	-1.7250
105	P	A	-1.3827
106	M	A	0.0000
107	D	A	-1.2080
108	V	A	-0.4046
109	T	A	0.1483	mutated: ST109A
110	V	A	0.9945
111	N	A	-0.4112
112	Y	A	0.0742
113	Y	A	-0.4125
114	Q	A	-1.5097
115	Q	A	0.0000
116	T	A	-1.7794
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	0.1325
136	L	A	0.0000
137	N	A	-0.4076
138	T	A	-0.7038
139	Q	A	-1.0211
140	T	A	-0.1177
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	-1.5442
171	V	A	-0.8383
172	N	A	-0.9584
173	H	A	0.0000
174	K	A	-0.1535
175	L	A	0.0000
176	D	A	-1.3444
177	V	A	0.0000
178	T	A	-0.6658
179	T	A	-0.8226
180	N	A	-1.3945
181	T	A	-0.9118
182	C	A	0.0000
183	T	A	-0.7013
184	I	A	0.0000
185	R	A	-1.3522
186	N	A	-1.3984
187	C	A	0.0000
188	K	A	-1.5812
189	K	A	-1.1551
190	L	A	0.1941
191	G	A	-0.4870
192	P	A	-1.1563
193	R	A	-1.2712
194	E	A	-2.0456
195	N	A	-1.3554
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	-0.7497
210	T	A	-0.6971
211	A	A	-1.2112
212	D	A	-1.9130
213	P	A	-1.4569
214	T	A	-0.9067
215	T	A	-0.8251
216	A	A	-0.8318
217	P	A	-1.3286
218	Q	A	-1.9779
219	T	A	-1.5310
220	E	A	-2.3972
221	R	A	-1.5414
222	M	A	0.0000
223	M	A	-0.6872
224	R	A	-0.9336
225	I	A	0.0000
226	N	A	-1.8233
227	W	A	-1.4686
228	K	A	-2.2298
229	K	A	-1.7471
230	W	A	0.0000
231	W	A	-0.8020
232	Q	A	-1.2446
233	V	A	0.0000
234	F	A	0.0000
235	N	A	-0.9562
236	T	A	-0.8121
237	V	A	0.0000
238	V	A	0.0000
239	D	A	-1.7285
240	Y	A	-0.5326
241	V	A	0.0000
242	N	A	-1.2405
243	Q	A	-1.0375
244	I	A	0.0000
245	V	A	0.0000
246	Q	A	-1.2405
247	L	A	-0.4156
248	M	A	0.0000
249	S	A	-1.3782
250	K	A	-1.8678
251	R	A	-2.1712
252	S	A	-1.6449
253	R	A	-2.0281
254	S	A	-1.3285
255	L	A	0.2803
256	N	A	-0.7950
257	S	A	-0.2061
258	A	A	-0.1293
259	A	A	-0.0191
260	W	A	-0.1926
261	N	A	-1.5990
262	N	A	-2.0132
263	R	A	-1.9167
264	L	A	0.1399