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]

Chain sequence(s)	A: MDTPNANSTQEEPFLSSSLCLYYPTEAATEINDTEWKDTLSQLFLTKGWPTGTLNFKEYTDIASFSVDPQLNCDYNIVLMKYDSNLELDMSELADLILNEWACNPMDVSLNYYQQTDEANKWISMGSSCTIKVCPLNTQTVALASVTTDTNTFEEVATAEKLVITDVVDGVNHKLDVTTNTCTIRNCKKLGPRENVAVIQVGGSNILDITADPTTAPQTERMMRINWKKWWQVFYTVVDYVNQIVQVMSKRSRSLNSAAFYYRV
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	TS147A
Energy difference between WT (input) and mutated protein (by FoldX)	0.576335 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                                                       (00:01:16)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:19)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:35)

• Minimal score value: -3.1952
• Maximal score value: 2.6181
• Average score: -0.7076
• Total score value: -186.8188

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	-0.9494
26	E	A	-1.1069
27	A	A	0.0000
28	A	A	-1.0379
29	T	A	-1.1048
30	E	A	-1.3320
31	I	A	0.0000
32	N	A	-2.0872
33	D	A	-2.0862
34	T	A	-1.9765
35	E	A	-3.0472
36	W	A	0.0000
37	K	A	-2.3713
38	D	A	-2.9801
39	T	A	-1.8937
40	L	A	0.0000
41	S	A	-1.6264
42	Q	A	-1.4558
43	L	A	-0.5929
44	F	A	0.0000
45	L	A	-0.1698
46	T	A	-0.4586
47	K	A	-0.8486
48	G	A	-0.3816
49	W	A	0.0000
50	P	A	-0.0517
51	T	A	-0.7518
52	G	A	-0.7095
53	T	A	-0.3537
54	L	A	0.0000
55	N	A	-1.4884
56	F	A	-1.0527
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	-0.7798
82	Y	A	-1.0461
83	D	A	-1.5275
84	S	A	-1.7682
85	N	A	-1.8656
86	L	A	-1.7464
87	E	A	-2.8040
88	L	A	0.0000
89	D	A	-2.4847
90	M	A	0.0000
91	S	A	-1.2005
92	E	A	-1.2047
93	L	A	0.0000
94	A	A	0.0000
95	D	A	-1.4061
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	-0.6025
109	S	A	-0.1313
110	L	A	0.7151
111	N	A	-0.4796
112	Y	A	-0.1307
113	Y	A	-0.5270
114	Q	A	-1.2852
115	Q	A	0.0000
116	T	A	-1.5569
117	D	A	-2.3668
118	E	A	-2.7651
119	A	A	-1.7041
120	N	A	0.0000
121	K	A	-1.8391
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	-1.7857
133	V	A	0.0000
134	C	A	0.0000
135	P	A	0.3521
136	L	A	0.0000
137	N	A	-0.4128
138	T	A	-0.7198
139	Q	A	-1.0351
140	T	A	-0.1632
141	V	A	1.0388
142	A	A	1.0151
143	L	A	1.3677
144	A	A	0.7307
145	S	A	0.5775
146	V	A	1.4564
147	S	A	0.5950	mutated: TS147A
148	T	A	-0.0670
149	D	A	-0.7856
150	T	A	-1.4185
151	N	A	-1.9534
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	-1.7771
167	V	A	-0.6702
168	V	A	0.0516
169	D	A	-2.0836
170	G	A	-1.1660
171	V	A	-0.4730
172	N	A	-0.8011
173	H	A	0.0000
174	K	A	-0.2387
175	L	A	0.0000
176	D	A	-1.3597
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	-1.5803
189	K	A	-1.1551
190	L	A	0.1943
191	G	A	-0.5071
192	P	A	-1.1960
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	-1.2272
203	G	A	-0.8842
204	S	A	-0.4183
205	N	A	-0.6846
206	I	A	0.9778
207	L	A	0.3053
208	D	A	-0.9707
209	I	A	-0.7627
210	T	A	-0.6967
211	A	A	-1.2377
212	D	A	-1.9580
213	P	A	-1.5002
214	T	A	-0.9080
215	T	A	-0.8528
216	A	A	-0.8621
217	P	A	-1.3060
218	Q	A	-1.9954
219	T	A	-1.5342
220	E	A	-2.4161
221	R	A	-1.4726
222	M	A	0.0000
223	M	A	-0.6861
224	R	A	-0.9711
225	I	A	0.0000
226	N	A	-1.8249
227	W	A	-1.4658
228	K	A	-2.2258
229	K	A	-1.7855
230	W	A	0.0000
231	W	A	-0.4427
232	Q	A	-0.8268
233	V	A	0.0000
234	F	A	0.0000
235	Y	A	0.2670
236	T	A	-0.2120
237	V	A	0.0000
238	V	A	0.0000
239	D	A	-1.4023
240	Y	A	-0.3695
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