Project name: Sm23

Chain sequence(s)	A: MILKQFFILIVILGVSEVTFGNEENIYSEQLERPQCHLLCGLCRRIGRLIKIFLEDEPFIPLTSRVLYQMCKLIPERHWRNECLDITHYLPRKIHEFADHINVTLECSELGFCHHKHTMLSNSEITSCINDHINYGLSLANSPKYKETIIKNICTHHAADKHKCFETIESIITFLLEITI
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                                          (00:02:25)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:02:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:26)

• Minimal score value: -3.5668
• Maximal score value: 3.4791
• Average score: -0.6735
• Total score value: -121.2298

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	1.8103
2	I	A	2.6596
3	L	A	2.6525
4	K	A	0.9596
5	Q	A	1.4452
6	F	A	3.4791
7	F	A	3.0358
8	I	A	2.0070
9	L	A	2.6191
10	I	A	3.2493
11	V	A	2.3145
12	I	A	1.9745
13	L	A	0.0000
14	G	A	1.1560
15	V	A	1.0771
16	S	A	0.0000
17	E	A	0.0810
18	V	A	0.5423
19	T	A	0.0000
20	F	A	-0.5082
21	G	A	-1.2392
22	N	A	-2.1238
23	E	A	-2.0720
24	E	A	-2.6773
25	N	A	-1.7284
26	I	A	0.0197
27	Y	A	0.3342
28	S	A	-1.1753
29	E	A	-2.1290
30	Q	A	-2.3020
31	L	A	-1.7926
32	E	A	-3.2015
33	R	A	-2.5179
34	P	A	0.0000
35	Q	A	-2.0346
36	C	A	-1.0831
37	H	A	-0.4726
38	L	A	0.0000
39	L	A	0.1181
40	C	A	0.0000
41	G	A	0.0000
42	L	A	-0.0586
43	C	A	0.1099
44	R	A	-0.5929
45	R	A	-1.2725
46	I	A	0.4532
47	G	A	-0.3437
48	R	A	-0.9582
49	L	A	0.7584
50	I	A	1.3145
51	K	A	-0.3003
52	I	A	0.5849
53	F	A	1.1453
54	L	A	-0.2630
55	E	A	-2.1697
56	D	A	-2.2591
57	E	A	-1.0149
58	P	A	-0.2762
59	F	A	0.8740
60	I	A	0.0000
61	P	A	0.1249
62	L	A	1.4303
63	T	A	1.0685
64	S	A	0.5456
65	R	A	-0.3516
66	V	A	1.4699
67	L	A	1.0121
68	Y	A	0.2395
69	Q	A	-0.1200
70	M	A	0.7796
71	C	A	0.0000
72	K	A	-1.0688
73	L	A	0.6852
74	I	A	-0.5525
75	P	A	-1.1728
76	E	A	-2.5012
77	R	A	-3.5668
78	H	A	-2.6909
79	W	A	-1.7667
80	R	A	-2.5794
81	N	A	-3.3910
82	E	A	-2.7546
83	C	A	-1.5057
84	L	A	-1.4862
85	D	A	-2.1061
86	I	A	-0.4873
87	T	A	0.0000
88	H	A	-1.3117
89	Y	A	-0.5586
90	L	A	-0.7384
91	P	A	-0.8222
92	R	A	-2.3514
93	K	A	-1.9663
94	I	A	-1.3298
95	H	A	-2.5849
96	E	A	-2.0227
97	F	A	-0.7950
98	A	A	0.0000
99	D	A	-2.6707
100	H	A	-1.9135
101	I	A	0.0000
102	N	A	-1.6975
103	V	A	0.0000
104	T	A	-0.6559
105	L	A	-0.0735
106	E	A	-0.9760
107	C	A	0.0000
108	S	A	-0.8812
109	E	A	-1.3128
110	L	A	0.4161
111	G	A	-0.2318
112	F	A	0.2404
113	C	A	0.0000
114	H	A	-2.1062
115	H	A	-2.1442
116	K	A	-2.4817
117	H	A	-1.3621
118	T	A	-0.5126
119	M	A	-0.0039
120	L	A	-0.5131
121	S	A	-1.1397
122	N	A	-1.8292
123	S	A	-1.3333
124	E	A	-1.5659
125	I	A	-1.2445
126	T	A	-1.2311
127	S	A	-1.4567
128	C	A	0.0000
129	I	A	-0.8304
130	N	A	-2.1588
131	D	A	-2.9616
132	H	A	0.0000
133	I	A	-0.6498
134	N	A	-1.9332
135	Y	A	-1.3352
136	G	A	-0.6571
137	L	A	-0.4163
138	S	A	-0.7320
139	L	A	0.0000
140	A	A	-1.3991
141	N	A	-1.5323
142	S	A	-1.6011
143	P	A	-1.9852
144	K	A	-2.5952
145	Y	A	-1.7765
146	K	A	-2.4267
147	E	A	-2.9770
148	T	A	-1.7458
149	I	A	-0.9658
150	I	A	0.0000
151	K	A	-1.9402
152	N	A	-1.0559
153	I	A	-0.5251
154	C	A	0.0000
155	T	A	-1.5628
156	H	A	-1.5648
157	H	A	-1.7688
158	A	A	-1.8368
159	A	A	-1.7060
160	D	A	-3.0201
161	K	A	-3.2151
162	H	A	-3.1290
163	K	A	-3.5525
164	C	A	-2.6597
165	F	A	-2.5346
166	E	A	-3.0524
167	T	A	-1.8634
168	I	A	0.0000
169	E	A	-2.1762
170	S	A	-0.7872
171	I	A	0.0016
172	I	A	0.0187
173	T	A	0.3540
174	F	A	1.3987
175	L	A	1.4687
176	L	A	1.1283
177	E	A	0.5225
178	I	A	2.2778
179	T	A	1.7343
180	I	A	2.1944