Project name: 2_76_LepB_Aggrescan3D

Chain sequence(s)	A: VRSFIYEPFQIPSGSMMPTLLIGDFILVEKFAYGIKDPIYQKTLIETGHPKRGDIVVFKYPEDPKLDYIKRAVGLPGDKVTYDPVSKELTIQPGCSSGQACENALPVTYSNVEPTSGFFEVPKNETKENGIRLSERKETLGDVTHRILTVPIAQDQVGMYYQQPGQQLATWIVPPGQYFMMGDNRDNSADSRYWGFVPEANLVGRATAIWMSFDKQEGEWPTGVRLSRIGGIH
Selected Chain(s)	A
Distance of aggregation	5 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:37)

• Minimal score value: -2.3544
• Maximal score value: 2.2051
• Average score: -0.1976
• Total score value: -46.0509

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	V	A	1.4754
2	R	A	-1.3227
3	S	A	-0.3222
4	F	A	1.1281
5	I	A	2.1578
6	Y	A	1.0295
7	E	A	-0.8101
8	P	A	-0.3323
9	F	A	0.0301
10	Q	A	-0.7493
11	I	A	0.0000
12	P	A	-0.2914
13	S	A	-0.2615
14	G	A	-0.1025
15	S	A	-0.0352
16	M	A	0.0000
17	M	A	0.1509
18	P	A	0.0000
19	T	A	0.0000
20	L	A	0.0000
21	L	A	0.2081
22	I	A	0.2620
23	G	A	0.0000
24	D	A	0.0000
25	F	A	0.2210
26	I	A	0.0000
27	L	A	0.4010
28	V	A	0.0000
29	E	A	-0.3647
30	K	A	-0.5624
31	F	A	0.0000
32	A	A	0.0193
33	Y	A	0.0000
34	G	A	0.0000
35	I	A	-0.0364
36	K	A	-1.4345
37	D	A	-0.6632
38	P	A	0.0638
39	I	A	2.2051
40	Y	A	1.4676
41	Q	A	-1.2946
42	K	A	-1.9245
43	T	A	-0.4111
44	L	A	1.0640
45	I	A	1.9674
46	E	A	-0.5848
47	T	A	-0.2490
48	G	A	-0.2966
49	H	A	-1.0092
50	P	A	0.0000
51	K	A	-1.4572
52	R	A	-0.4420
53	G	A	0.0000
54	D	A	-0.1827
55	I	A	0.0000
56	V	A	0.0000
57	V	A	0.0000
58	F	A	0.0000
59	K	A	-1.0101
60	Y	A	-0.0418
61	P	A	-0.3683
62	E	A	-1.9194
63	D	A	-0.8444
64	P	A	-0.6250
65	K	A	-1.6184
66	L	A	-0.0237
67	D	A	-1.7110
68	Y	A	0.0334
69	I	A	0.2848
70	K	A	0.0000
71	R	A	0.0000
72	A	A	0.0000
73	V	A	0.0000
74	G	A	0.0000
75	L	A	0.2567
76	P	A	-0.1145
77	G	A	-0.1488
78	D	A	0.0000
79	K	A	-0.2715
80	V	A	0.0000
81	T	A	-0.0147
82	Y	A	0.0000
83	D	A	-0.9047
84	P	A	0.1078
85	V	A	1.7469
86	S	A	0.1737
87	K	A	-0.3028
88	E	A	-0.6073
89	L	A	0.0000
90	T	A	-0.0434
91	I	A	0.0000
92	Q	A	-0.1457
93	P	A	-0.1881
94	G	A	-0.4891
95	C	A	0.0000
96	S	A	-0.2005
97	S	A	-0.3252
98	G	A	-0.7191
99	Q	A	-1.2712
100	A	A	-0.1393
101	C	A	-0.2046
102	E	A	-1.9409
103	N	A	-1.1057
104	A	A	-0.0671
105	L	A	0.1677
106	P	A	-0.1616
107	V	A	0.2555
108	T	A	0.0217
109	Y	A	0.1613
110	S	A	-0.2976
111	N	A	-0.9666
112	V	A	1.2077
113	E	A	-1.5424
114	P	A	-0.5859
115	T	A	0.0000
116	S	A	-0.2964
117	G	A	-0.4351
118	F	A	0.4145
119	F	A	0.3922
120	E	A	-0.3500
121	V	A	0.4318
122	P	A	-0.3450
123	K	A	-1.9526
124	N	A	-1.8311
125	E	A	-1.6705
126	T	A	-0.6295
127	K	A	-2.0461
128	E	A	-2.3544
129	N	A	-1.6118
130	G	A	-0.3096
131	I	A	0.2561
132	R	A	-1.0661
133	L	A	0.0000
134	S	A	-0.1017
135	E	A	-0.2673
136	R	A	0.0000
137	K	A	-1.4365
138	E	A	0.0000
139	T	A	-0.0238
140	L	A	0.0000
141	G	A	-0.4159
142	D	A	-1.7407
143	V	A	0.0380
144	T	A	0.0088
145	H	A	0.0000
146	R	A	-1.1712
147	I	A	0.0000
148	L	A	0.0000
149	T	A	0.0000
150	V	A	0.0000
151	P	A	0.1087
152	I	A	1.9698
153	A	A	0.1625
154	Q	A	-1.2309
155	D	A	-0.6361
156	Q	A	-1.1646
157	V	A	0.0905
158	G	A	-0.2077
159	M	A	0.9699
160	Y	A	0.0000
161	Y	A	0.2210
162	Q	A	-1.1469
163	Q	A	-0.3939
164	P	A	-0.3620
165	G	A	-0.5605
166	Q	A	-0.5733
167	Q	A	-1.1222
168	L	A	0.4720
169	A	A	0.0000
170	T	A	0.0000
171	W	A	0.0000
172	I	A	0.2071
173	V	A	0.0000
174	P	A	-0.0927
175	P	A	-0.3155
176	G	A	-0.3129
177	Q	A	-0.3443
178	Y	A	0.0000
179	F	A	0.0000
180	M	A	0.0000
181	M	A	0.0000
182	G	A	0.0000
183	D	A	0.0000
184	N	A	0.0000
185	R	A	0.0000
186	D	A	-0.4404
187	N	A	-0.6000
188	S	A	0.0000
189	A	A	0.0585
190	D	A	0.0000
191	S	A	0.0000
192	R	A	0.0000
193	Y	A	0.3168
194	W	A	0.0000
195	G	A	0.0000
196	F	A	0.1941
197	V	A	0.0000
198	P	A	-0.2171
199	E	A	-0.4829
200	A	A	-0.0530
201	N	A	-0.1853
202	L	A	0.2030
203	V	A	0.2923
204	G	A	0.0000
205	R	A	-0.8800
206	A	A	0.0000
207	T	A	-0.0288
208	A	A	-0.0483
209	I	A	0.0000
210	W	A	0.8304
211	M	A	0.3632
212	S	A	0.0000
213	F	A	0.5011
214	D	A	-1.1003
215	K	A	-0.8329
216	Q	A	-1.6044
217	E	A	-2.1228
218	G	A	-1.1196
219	E	A	-1.6866
220	W	A	0.8431
221	P	A	0.0842
222	T	A	-0.1168
223	G	A	-0.0182
224	V	A	1.6153
225	R	A	0.2630
226	L	A	1.4537
227	S	A	0.0023
228	R	A	-0.2192
229	I	A	0.7695
230	G	A	-0.1464
231	G	A	-0.4534
232	I	A	0.0225
233	H	A	-0.9394