Project name: 2_76_LepB_Aggrescan3D_10Armstrong_distance

Chain sequence(s)	A: VRSFIYEPFQIPSGSMMPTLLIGDFILVEKFAYGIKDPIYQKTLIETGHPKRGDIVVFKYPEDPKLDYIKRAVGLPGDKVTYDPVSKELTIQPGCSSGQACENALPVTYSNVEPTSGFFEVPKNETKENGIRLSERKETLGDVTHRILTVPIAQDQVGMYYQQPGQQLATWIVPPGQYFMMGDNRDNSADSRYWGFVPEANLVGRATAIWMSFDKQEGEWPTGVRLSRIGGIH
Selected Chain(s)	A
Distance of aggregation	10 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                                          (00:04:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:29)

• Minimal score value: -3.5453
• Maximal score value: 2.1726
• Average score: -0.4937
• Total score value: -115.0319

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	0.7015
2	R	A	-0.6511
3	S	A	0.4743
4	F	A	1.4884
5	I	A	2.1726
6	Y	A	1.2297
7	E	A	-0.1565
8	P	A	-0.2373
9	F	A	-0.3663
10	Q	A	-0.6068
11	I	A	0.0000
12	P	A	-1.1862
13	S	A	-0.9948
14	G	A	-0.5966
15	S	A	-0.1859
16	M	A	0.0000
17	M	A	-0.0138
18	P	A	0.0000
19	T	A	0.0000
20	L	A	0.0000
21	L	A	-0.1509
22	I	A	-0.9423
23	G	A	0.0000
24	D	A	0.0000
25	F	A	0.5709
26	I	A	0.0000
27	L	A	0.2085
28	V	A	0.0000
29	E	A	0.0190
30	K	A	0.0774
31	F	A	0.0000
32	A	A	0.3785
33	Y	A	0.0000
34	G	A	0.0000
35	I	A	-0.3466
36	K	A	-1.3298
37	D	A	-0.5507
38	P	A	0.2288
39	I	A	1.6502
40	Y	A	0.7742
41	Q	A	-1.3277
42	K	A	-1.6310
43	T	A	-0.9597
44	L	A	0.3351
45	I	A	1.3838
46	E	A	-0.0361
47	T	A	-0.3613
48	G	A	-0.9415
49	H	A	-1.6834
50	P	A	0.0000
51	K	A	-1.8336
52	R	A	-1.1425
53	G	A	0.0000
54	D	A	-0.9386
55	I	A	0.0000
56	V	A	0.0000
57	V	A	0.0000
58	F	A	0.0000
59	K	A	-1.9426
60	Y	A	-1.5847
61	P	A	-1.5874
62	E	A	-2.3296
63	D	A	-2.1785
64	P	A	-2.0837
65	K	A	-2.4016
66	L	A	-1.6213
67	D	A	-1.9779
68	Y	A	-0.6328
69	I	A	-0.1859
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	-0.4300
76	P	A	-0.4289
77	G	A	-0.5223
78	D	A	0.0000
79	K	A	-0.4737
80	V	A	0.0000
81	T	A	-0.4362
82	Y	A	0.0000
83	D	A	-0.6294
84	P	A	-0.3390
85	V	A	0.9633
86	S	A	0.0511
87	K	A	-0.4995
88	E	A	-0.6485
89	L	A	0.0000
90	T	A	-0.3332
91	I	A	0.0000
92	Q	A	-0.8192
93	P	A	-0.5253
94	G	A	-0.7530
95	C	A	0.0000
96	S	A	-0.8375
97	S	A	-0.9577
98	G	A	-1.2570
99	Q	A	-1.6638
100	A	A	-1.1508
101	C	A	-1.5652
102	E	A	-2.2737
103	N	A	-1.7018
104	A	A	-0.8533
105	L	A	-0.2760
106	P	A	-0.4309
107	V	A	-0.0646
108	T	A	-0.2033
109	Y	A	-0.4728
110	S	A	-1.0385
111	N	A	-1.1384
112	V	A	-0.0947
113	E	A	-1.6801
114	P	A	-1.1965
115	T	A	0.0000
116	S	A	-0.7697
117	G	A	-0.4866
118	F	A	-0.1574
119	F	A	-0.5886
120	E	A	-0.9665
121	V	A	-1.6514
122	P	A	-1.9401
123	K	A	-2.7552
124	N	A	-2.7331
125	E	A	-3.5453
126	T	A	-2.9664
127	K	A	-3.2184
128	E	A	-3.4308
129	N	A	-3.0345
130	G	A	-2.1709
131	I	A	-0.4829
132	R	A	-1.3111
133	L	A	0.0000
134	S	A	-0.5327
135	E	A	-1.2334
136	R	A	0.0000
137	K	A	-1.9131
138	E	A	0.0000
139	T	A	-0.7422
140	L	A	0.0000
141	G	A	-0.8401
142	D	A	-1.6755
143	V	A	-0.7245
144	T	A	-0.9452
145	H	A	0.0000
146	R	A	-1.7466
147	I	A	0.0000
148	L	A	0.0000
149	T	A	0.0000
150	V	A	0.0000
151	P	A	0.4910
152	I	A	1.5545
153	A	A	0.2150
154	Q	A	-0.8227
155	D	A	-1.1263
156	Q	A	-1.2087
157	V	A	-0.2842
158	G	A	-0.1438
159	M	A	0.6359
160	Y	A	0.0000
161	Y	A	0.2325
162	Q	A	-1.1222
163	Q	A	-0.9674
164	P	A	-0.9641
165	G	A	-1.1418
166	Q	A	-1.3090
167	Q	A	-1.3995
168	L	A	-0.2159
169	A	A	0.0000
170	T	A	0.0000
171	W	A	0.0000
172	I	A	-0.2697
173	V	A	0.0000
174	P	A	-0.3119
175	P	A	-0.5582
176	G	A	-0.7530
177	Q	A	-0.6034
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	-0.7238
187	N	A	-0.8075
188	S	A	0.0000
189	A	A	-0.0125
190	D	A	0.0000
191	S	A	0.0000
192	R	A	0.0000
193	Y	A	0.4236
194	W	A	0.0000
195	G	A	0.0000
196	F	A	0.0882
197	V	A	0.0000
198	P	A	-0.5803
199	E	A	-0.8802
200	A	A	-0.3577
201	N	A	-0.7066
202	L	A	-0.6346
203	V	A	-0.5908
204	G	A	0.0000
205	R	A	-1.2043
206	A	A	0.0000
207	T	A	-0.1193
208	A	A	0.1107
209	I	A	0.0000
210	W	A	1.3848
211	M	A	1.4135
212	S	A	0.0000
213	F	A	0.6843
214	D	A	-0.8161
215	K	A	-1.9058
216	Q	A	-2.9652
217	E	A	-3.1911
218	G	A	-2.3884
219	E	A	-2.6824
220	W	A	-0.5365
221	P	A	-0.5522
222	T	A	-0.3683
223	G	A	0.4647
224	V	A	1.6943
225	R	A	1.0300
226	L	A	1.9818
227	S	A	0.7393
228	R	A	0.6609
229	I	A	1.4404
230	G	A	0.2217
231	G	A	-0.4122
232	I	A	-0.4010
233	H	A	-1.2137