Project name: RVAC_17_03_2026 [mutate: PA4A] [mutate: SE11A]

Chain sequence(s)	A: MDTAYANSTQSEPFLTSTLCLYYPTEAATEINDTEWKDTLSQLFLTKGWPTGSVYFKEYTDIASFSVDPQLYCDYNIVLMKYDSNLELDMSELADLILNEWLCNPMDITLYYYQQTDEANKWISMGSSCTIKVCPLNTQTLGIGCLTTDTNTFEEVATAEKLVITDVVDGVNHKLDVTTNTCTIRNCKKLGPRENVAVIQVGGSNILDITADPTTAPQTERMMRINWKKWWQVFYTVVDYVNQIVQVMSKRSRSLNSAAFYYRV
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	SE11A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.330538 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:43)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:48)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:29)

• Minimal score value: -3.6356
• Maximal score value: 2.6874
• Average score: -0.6016
• Total score value: -158.8144

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	0.1619
2	D	A	-1.1058
3	T	A	-0.2885
4	A	A	0.1111
5	Y	A	0.6775
6	A	A	0.0072
7	N	A	-1.1376
8	S	A	-1.3415
9	T	A	-2.1296
10	Q	A	-2.9971
11	E	A	-3.1860	mutated: SE11A
12	E	A	-2.7775
13	P	A	-1.6929
14	F	A	0.0296
15	L	A	0.9442
16	T	A	0.5178
17	S	A	0.0000
18	T	A	0.2399
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	-1.4545
26	E	A	-1.9032
27	A	A	0.0000
28	A	A	-1.5569
29	T	A	-1.6828
30	E	A	-2.4669
31	I	A	0.0000
32	N	A	-2.4120
33	D	A	-2.1618
34	T	A	-1.9504
35	E	A	-3.0484
36	W	A	0.0000
37	K	A	-2.2207
38	D	A	-3.0344
39	T	A	-1.9422
40	L	A	0.0000
41	S	A	-1.3803
42	Q	A	-1.4868
43	L	A	-0.6555
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	0.3553
55	Y	A	0.4073
56	F	A	-0.2572
57	K	A	-1.4702
58	E	A	-2.2651
59	Y	A	0.0000
60	T	A	-0.8488
61	D	A	-0.8494
62	I	A	0.0000
63	A	A	0.0000
64	S	A	-0.5519
65	F	A	0.0000
66	S	A	0.0000
67	V	A	-0.3153
68	D	A	-1.8621
69	P	A	-1.1900
70	Q	A	-1.2352
71	L	A	0.0000
72	Y	A	0.8290
73	C	A	0.0000
74	D	A	-1.1851
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	-1.3140
82	Y	A	-1.1769
83	D	A	-1.9742
84	S	A	-1.8616
85	N	A	-2.0076
86	L	A	-2.1318
87	E	A	-2.8484
88	L	A	0.0000
89	D	A	-2.8034
90	M	A	0.0000
91	S	A	-1.4499
92	E	A	-1.9360
93	L	A	0.0000
94	A	A	0.0000
95	D	A	-1.8211
96	L	A	0.0000
97	I	A	0.0000
98	L	A	-1.1449
99	N	A	0.0000
100	E	A	-0.9036
101	W	A	-0.0225
102	L	A	0.8838
103	C	A	-0.2487
104	N	A	-1.5422
105	P	A	-1.5212
106	M	A	0.0000
107	D	A	-0.9755
108	I	A	0.1651
109	T	A	0.6944
110	L	A	2.0228
111	Y	A	1.9797
112	Y	A	1.1678
113	Y	A	0.1317
114	Q	A	-1.2461
115	Q	A	0.0000
116	T	A	-2.1451
117	D	A	-3.6356
118	E	A	-3.3639
119	A	A	-2.0681
120	N	A	0.0000
121	K	A	-2.1036
122	W	A	0.0000
123	I	A	0.0000
124	S	A	0.0000
125	M	A	-0.2185
126	G	A	-0.6983
127	S	A	-0.7863
128	S	A	-0.7924
129	C	A	0.0000
130	T	A	-0.3957
131	I	A	0.0000
132	K	A	-1.4384
133	V	A	0.0000
134	C	A	0.0000
135	P	A	0.5287
136	L	A	0.0000
137	N	A	-0.4412
138	T	A	-0.8075
139	Q	A	-1.1548
140	T	A	-0.0162
141	L	A	0.9748
142	G	A	1.2218
143	I	A	2.1025
144	G	A	0.6670
145	C	A	0.6232
146	L	A	1.4331
147	T	A	0.6347
148	T	A	0.0392
149	D	A	-0.5789
150	T	A	-1.2504
151	N	A	-1.8210
152	T	A	-1.1562
153	F	A	0.0000
154	E	A	-2.5288
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	-1.0862
161	K	A	-1.3763
162	L	A	0.0000
163	V	A	0.0000
164	I	A	-0.1400
165	T	A	0.0000
166	D	A	-1.8382
167	V	A	-0.7334
168	V	A	-0.1050
169	D	A	-2.4591
170	G	A	-1.3703
171	V	A	-0.3775
172	N	A	-0.4561
173	H	A	0.0000
174	K	A	0.2136
175	L	A	0.0000
176	D	A	-1.1966
177	V	A	0.0000
178	T	A	-0.6385
179	T	A	-0.9209
180	N	A	-1.3858
181	T	A	-0.8962
182	C	A	0.0000
183	T	A	-0.5964
184	I	A	0.0000
185	R	A	-1.4279
186	N	A	-1.3999
187	C	A	0.0000
188	K	A	-1.4320
189	K	A	-0.9646
190	L	A	0.4690
191	G	A	-0.3040
192	P	A	-1.1644
193	R	A	-1.5519
194	E	A	-2.3583
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	-1.2121
203	G	A	-0.7716
204	S	A	-0.4269
205	N	A	-0.4894
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	-0.9781
212	D	A	-1.5416
213	P	A	-1.2542
214	T	A	-0.9053
215	T	A	-0.8606
216	A	A	-0.5919
217	P	A	-0.8884
218	Q	A	-1.9033
219	T	A	-1.5469
220	E	A	-2.4296
221	R	A	-1.6837
222	M	A	-0.8219
223	M	A	-0.2613
224	R	A	-0.3461
225	I	A	0.0000
226	N	A	-1.6246
227	W	A	-1.0897
228	K	A	-2.2237
229	K	A	-2.3397
230	W	A	0.0000
231	W	A	-0.5186
232	Q	A	-0.5280
233	V	A	0.0000
234	F	A	0.0000
235	Y	A	0.3727
236	T	A	-0.0981
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	-1.3838
243	Q	A	-1.1930
244	I	A	0.0000
245	V	A	0.0000
246	Q	A	-1.4709
247	V	A	-0.6091
248	M	A	0.0000
249	S	A	-1.7917
250	K	A	-2.8127
251	R	A	-2.6184
252	S	A	-2.0270
253	R	A	-2.3877
254	S	A	-1.0307
255	L	A	0.0961
256	N	A	-1.0625
257	S	A	-0.0978
258	A	A	0.5525
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