Project name: 2_29_CLas_Aggrescan3D

Chain sequence(s)	A: IRTFLFQPSVIPSGSMIPTLLVGDYIIVNKFSYGYSKYSFPFSYNLFNGRIFNNQPRRGDVVVFRYPKDPSIDYVKRVIGLPGDRISLEKGIIYINGAPVVRHMEGYFSYHYKEDWSSNVPIFQEKLSNGVLYNVLSQDFLAPSSNISEFLVPKGHYFMMGDNRDKSKDSRWVEVGFVPEENLVGRASFVLFSIGGDTPFSKVWLWIPNMRWDRLFKIL
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                                          (00:03:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:39)

• Minimal score value: -2.1848
• Maximal score value: 2.0151
• Average score: -0.0285
• Total score value: -6.2446

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	I	A	1.6855
2	R	A	-1.4937
3	T	A	-0.0407
4	F	A	1.9542
5	L	A	1.2628
6	F	A	1.0262
7	Q	A	-0.0100
8	P	A	-0.1007
9	S	A	0.1459
10	V	A	1.0872
11	I	A	0.0000
12	P	A	-0.2907
13	S	A	-0.2464
14	G	A	0.0000
15	S	A	-0.0286
16	M	A	0.0000
17	I	A	0.0000
18	P	A	-0.0377
19	T	A	-0.0150
20	L	A	0.0000
21	L	A	0.2085
22	V	A	0.2519
23	G	A	-0.0350
24	D	A	0.0000
25	Y	A	0.4045
26	I	A	0.0000
27	I	A	0.1871
28	V	A	0.0000
29	N	A	-0.0832
30	K	A	0.0000
31	F	A	1.4739
32	S	A	0.2278
33	Y	A	0.0000
34	G	A	0.0000
35	Y	A	0.0000
36	S	A	0.0000
37	K	A	-0.4376
38	Y	A	0.0383
39	S	A	0.0000
40	F	A	0.5127
41	P	A	0.1938
42	F	A	1.8829
43	S	A	0.4718
44	Y	A	1.0723
45	N	A	-0.7580
46	L	A	1.4545
47	F	A	0.8002
48	N	A	-1.1529
49	G	A	-0.3619
50	R	A	-0.0261
51	I	A	1.3449
52	F	A	1.9198
53	N	A	-0.8920
54	N	A	-0.9710
55	Q	A	-0.8134
56	P	A	0.0000
57	R	A	-1.8819
58	R	A	-0.5448
59	G	A	0.0000
60	D	A	-0.3672
61	V	A	0.0000
62	V	A	0.0000
63	V	A	0.0000
64	F	A	0.0000
65	R	A	-0.4976
66	Y	A	0.0000
67	P	A	-0.3652
68	K	A	-1.8637
69	D	A	-1.1622
70	P	A	-0.2998
71	S	A	-0.0065
72	I	A	0.8649
73	D	A	-1.5657
74	Y	A	-0.0946
75	V	A	0.2615
76	K	A	0.0000
77	R	A	0.0000
78	V	A	0.0000
79	I	A	0.0000
80	G	A	0.0000
81	L	A	0.2326
82	P	A	-0.2534
83	G	A	-0.3288
84	D	A	0.0000
85	R	A	-0.9152
86	I	A	0.0000
87	S	A	-0.2959
88	L	A	0.0000
89	E	A	-2.0360
90	K	A	-1.1283
91	G	A	0.0000
92	I	A	0.4488
93	I	A	0.0000
94	Y	A	0.4002
95	I	A	0.0000
96	N	A	-1.3146
97	G	A	-0.6597
98	A	A	-0.0804
99	P	A	-0.1620
100	V	A	0.0000
101	V	A	1.3787
102	R	A	-0.2104
103	H	A	-0.9201
104	M	A	0.1950
105	E	A	-1.7240
106	G	A	-0.2254
107	Y	A	1.3673
108	F	A	0.6289
109	S	A	-0.1494
110	Y	A	0.0000
111	H	A	-0.7979
112	Y	A	-0.3937
113	K	A	-2.0041
114	E	A	-2.1848
115	D	A	-0.4229
116	W	A	0.9826
117	S	A	0.1558
118	S	A	-0.4795
119	N	A	-1.2754
120	V	A	-0.0201
121	P	A	0.0000
122	I	A	0.2660
123	F	A	0.2755
124	Q	A	-0.4109
125	E	A	0.0000
126	K	A	-1.1785
127	L	A	0.0000
128	S	A	-0.4401
129	N	A	-1.3945
130	G	A	-0.5932
131	V	A	0.6598
132	L	A	0.9234
133	Y	A	0.0000
134	N	A	-0.4750
135	V	A	0.0000
136	L	A	0.0000
137	S	A	0.0000
138	Q	A	-1.4308
139	D	A	-1.4176
140	F	A	0.4647
141	L	A	1.6462
142	A	A	0.2444
143	P	A	-0.2582
144	S	A	-0.0744
145	S	A	0.0000
146	N	A	-0.6714
147	I	A	0.1311
148	S	A	-0.4981
149	E	A	-1.7755
150	F	A	0.4356
151	L	A	1.5125
152	V	A	0.0000
153	P	A	-0.3943
154	K	A	-1.7367
155	G	A	-0.4399
156	H	A	-0.2839
157	Y	A	0.0000
158	F	A	0.0000
159	M	A	0.0000
160	M	A	0.0000
161	G	A	0.0000
162	D	A	0.0000
163	N	A	0.0000
164	R	A	0.0000
165	D	A	-1.2550
166	K	A	-1.1805
167	S	A	0.0000
168	K	A	-0.9193
169	D	A	0.0000
170	S	A	0.0000
171	R	A	-0.0719
172	W	A	0.9755
173	V	A	1.8042
174	E	A	-0.1299
175	V	A	0.0000
176	G	A	0.1593
177	F	A	0.4578
178	V	A	0.0000
179	P	A	-0.1349
180	E	A	-0.4714
181	E	A	-0.6794
182	N	A	0.0000
183	L	A	0.0000
184	V	A	0.0000
185	G	A	0.0000
186	R	A	-0.7182
187	A	A	0.0000
188	S	A	0.0246
189	F	A	0.5460
190	V	A	0.0000
191	L	A	0.8413
192	F	A	0.4238
193	S	A	0.0000
194	I	A	0.0000
195	G	A	0.0000
196	G	A	-0.6676
197	D	A	-1.2158
198	T	A	-0.2371
199	P	A	0.0429
200	F	A	0.9441
201	S	A	-0.1775
202	K	A	-0.5308
203	V	A	1.8389
204	W	A	1.5922
205	L	A	0.7588
206	W	A	0.7172
207	I	A	2.0151
208	P	A	0.0276
209	N	A	-0.4349
210	M	A	-0.0006
211	R	A	-0.0996
212	W	A	0.8083
213	D	A	-1.6115
214	R	A	-0.4035
215	L	A	0.8869
216	F	A	1.9556
217	K	A	-0.1098
218	I	A	1.9853
219	L	A	0.8158