Project name: MS3

Chain sequence(s)	A: MASLSCGYKCLQILLVIFNILVFACGIALIVIGSLSQVAINNYSSGIDSNIKGLVIFIIVLGCFLFLLGFLGFCGACTKNTCCLILYAILLSVMVAAEIGAGIAAAVLREDVKTQFLTLVRSSVSEYSKNPDIKKFLDKLQQEFQCCGSESSNDYTSSGQTIPDSCKNPNTKVTYSDGCSNKVISFFEKYIVAVLVAAFVFAILQLLSIVFAVCVIRAIKSGDSD
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                                          (00:01:39)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:41)

• Minimal score value: -3.184
• Maximal score value: 5.1796
• Average score: 0.4871
• Total score value: 109.6039

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	1.5790
2	A	A	1.0483
3	S	A	1.0291
4	L	A	1.7022
5	S	A	0.8772
6	C	A	0.8485
7	G	A	0.4391
8	Y	A	0.5403
9	K	A	-0.2383
10	C	A	0.9736
11	L	A	1.5776
12	Q	A	1.1212
13	I	A	2.3700
14	L	A	2.6127
15	L	A	0.0000
16	V	A	2.8549
17	I	A	3.3617
18	F	A	2.6804
19	N	A	0.0000
20	I	A	3.0335
21	L	A	3.0845
22	V	A	2.6190
23	F	A	2.8884
24	A	A	1.9759
25	C	A	2.0033
26	G	A	0.0000
27	I	A	2.6762
28	A	A	2.0839
29	L	A	3.0948
30	I	A	3.4572
31	V	A	3.2265
32	I	A	3.5177
33	G	A	0.0000
34	S	A	2.5131
35	L	A	3.0880
36	S	A	1.8201
37	Q	A	1.1228
38	V	A	1.5229
39	A	A	0.6161
40	I	A	0.0000
41	N	A	-1.2256
42	N	A	-0.8488
43	Y	A	0.3573
44	S	A	0.0000
45	S	A	-0.8040
46	G	A	-1.1247
47	I	A	0.0000
48	D	A	-1.3117
49	S	A	-1.0071
50	N	A	-0.8516
51	I	A	-0.0352
52	K	A	-0.5726
53	G	A	0.5554
54	L	A	2.0733
55	V	A	0.0000
56	I	A	3.0087
57	F	A	3.9877
58	I	A	3.6276
59	I	A	3.8210
60	V	A	4.0233
61	L	A	3.0902
62	G	A	0.0000
63	C	A	2.8114
64	F	A	2.3582
65	L	A	2.4881
66	F	A	2.9699
67	L	A	2.0788
68	L	A	0.0000
69	G	A	0.0000
70	F	A	2.0749
71	L	A	0.0000
72	G	A	0.0000
73	F	A	2.1611
74	C	A	0.7603
75	G	A	0.0000
76	A	A	0.0000
77	C	A	0.5285
78	T	A	-0.4252
79	K	A	-1.2600
80	N	A	-0.7523
81	T	A	-0.2497
82	C	A	0.9934
83	C	A	1.1020
84	L	A	0.0000
85	I	A	2.3013
86	L	A	2.1703
87	Y	A	0.0000
88	A	A	2.4397
89	I	A	2.9471
90	L	A	2.2805
91	L	A	0.0000
92	S	A	1.7252
93	V	A	2.4651
94	M	A	1.4424
95	V	A	1.4986
96	A	A	1.1045
97	A	A	0.8872
98	E	A	0.7052
99	I	A	2.1060
100	G	A	1.0511
101	A	A	0.8804
102	G	A	1.3300
103	I	A	2.5977
104	A	A	1.8227
105	A	A	0.7599
106	A	A	1.1481
107	V	A	1.9156
108	L	A	0.3651
109	R	A	-1.9329
110	E	A	-3.0910
111	D	A	-2.5697
112	V	A	-0.8767
113	K	A	-2.2875
114	T	A	-1.7338
115	Q	A	-1.5505
116	F	A	-0.3277
117	L	A	-0.5528
118	T	A	-0.1479
119	L	A	-0.0057
120	V	A	-0.1514
121	R	A	-0.9209
122	S	A	-0.3854
123	S	A	-0.3388
124	V	A	0.0000
125	S	A	-0.8884
126	E	A	-1.5945
127	Y	A	0.0000
128	S	A	-1.5172
129	K	A	-2.3653
130	N	A	0.0000
131	P	A	-1.5825
132	D	A	-1.5392
133	I	A	0.0000
134	K	A	-2.3598
135	K	A	-2.3389
136	F	A	-0.5868
137	L	A	0.0000
138	D	A	-2.2645
139	K	A	-2.6413
140	L	A	-1.5830
141	Q	A	0.0000
142	Q	A	-2.6993
143	E	A	-2.6892
144	F	A	-1.6204
145	Q	A	-2.1701
146	C	A	0.0000
147	C	A	0.0000
148	G	A	0.0000
149	S	A	0.0000
150	E	A	-2.8187
151	S	A	-2.0606
152	S	A	-1.2378
153	N	A	-1.7820
154	D	A	-1.4869
155	Y	A	0.0000
156	T	A	-0.8435
157	S	A	-0.9580
158	S	A	-0.8522
159	G	A	-0.8565
160	Q	A	-0.7261
161	T	A	-0.4132
162	I	A	-0.0888
163	P	A	0.0000
164	D	A	-2.0507
165	S	A	-2.4126
166	C	A	0.0000
167	K	A	-1.6209
168	N	A	-1.6491
169	P	A	-1.7396
170	N	A	-1.8132
171	T	A	-1.1479
172	K	A	-1.8673
173	V	A	0.2490
174	T	A	-0.3562
175	Y	A	-0.6977
176	S	A	-1.2544
177	D	A	-2.4865
178	G	A	0.0000
179	C	A	0.0000
180	S	A	0.0000
181	N	A	-1.6781
182	K	A	-1.2159
183	V	A	0.0253
184	I	A	-0.0603
185	S	A	-0.4096
186	F	A	0.6327
187	F	A	1.6635
188	E	A	-0.3682
189	K	A	-0.4027
190	Y	A	2.1942
191	I	A	3.4258
192	V	A	3.8461
193	A	A	3.4807
194	V	A	4.4183
195	L	A	5.1796
196	V	A	4.9665
197	A	A	3.9754
198	A	A	3.7589
199	F	A	4.7155
200	V	A	4.4287
201	F	A	4.1402
202	A	A	3.2702
203	I	A	3.2577
204	L	A	3.0408
205	Q	A	2.3501
206	L	A	2.6015
207	L	A	2.5864
208	S	A	0.0000
209	I	A	2.4322
210	V	A	2.8096
211	F	A	1.8112
212	A	A	0.0000
213	V	A	1.1946
214	C	A	0.6139
215	V	A	0.0000
216	I	A	-0.5400
217	R	A	-2.0595
218	A	A	-1.4081
219	I	A	-1.9858
220	K	A	-3.1840
221	S	A	-2.5705
222	G	A	-2.6922
223	D	A	-3.1604
224	S	A	-2.4735
225	D	A	-2.7901