Project name: 146d57eda868a33 [mutate: EK70A, IM81A]

Chain sequence(s)	A: DSNTVSSFQVDCFLWHVRKRFADQELGDAPFLDRLRADQASLRGRGSTLGLDIETATRAGKQIVERILEEESDEALKMTIASVPASRYLTDMTLEEMSRDWFMLMPKQKVAGSLCIRMDQAIMDKNIILKANFSVIFDRLETLILLRAFTEEGAIVGEISPLPSLPGHTDEDVKNAIGVLIGGLEWNDNTVRVSETLQRFAW
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	IM81A,EK70A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.34789 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:02:09)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:20)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:01)

• Minimal score value: -3.4388
• Maximal score value: 2.1165
• Average score: -0.9615
• Total score value: -194.2209

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
2	D	A	-2.2157
3	S	A	-1.5513
4	N	A	-1.8760
5	T	A	-1.0781
6	V	A	-0.2343
7	S	A	-0.6921
8	S	A	-0.9797
9	F	A	0.0000
10	Q	A	0.0000
11	V	A	-0.6700
12	D	A	-1.6393
13	C	A	0.0000
14	F	A	-0.7999
15	L	A	-0.5455
16	W	A	-1.3023
17	H	A	-1.2761
18	V	A	-0.9305
19	R	A	-1.6226
20	K	A	-2.9638
21	R	A	-2.9668
22	F	A	-1.3673
23	A	A	-2.2704
24	D	A	-3.4111
25	Q	A	-2.7536
26	E	A	-2.6903
27	L	A	-0.4752
28	G	A	-1.4753
29	D	A	-1.8309
30	A	A	-1.4374
31	P	A	-1.7407
32	F	A	-1.5957
33	L	A	-2.1821
34	D	A	-3.4388
35	R	A	-3.3334
36	L	A	0.0000
37	R	A	-3.2610
38	A	A	-2.2421
39	D	A	-2.7077
40	Q	A	-2.7698
41	A	A	-1.9720
42	S	A	-1.8519
43	L	A	0.0000
44	R	A	-2.9720
45	G	A	-2.2863
46	R	A	-2.7878
47	G	A	0.0000
48	S	A	-1.7345
49	T	A	-1.1476
50	L	A	-0.3389
51	G	A	-0.8616
52	L	A	-1.1611
53	D	A	-2.5259
54	I	A	-2.0345
55	E	A	-2.2014
56	T	A	-1.3757
57	A	A	0.0000
58	T	A	-1.3848
59	R	A	-1.0756
60	A	A	0.0000
61	G	A	0.0000
62	K	A	-1.5003
63	Q	A	-1.1675
64	I	A	-0.7584
65	V	A	0.0000
66	E	A	-2.2548
67	R	A	-2.6846
68	I	A	-0.9406
69	L	A	-1.3220
70	K	A	-3.1415	mutated: EK70A
71	E	A	-3.2087
72	E	A	-2.7821
73	S	A	-2.7584
74	D	A	-3.0375
75	E	A	-2.7211
76	A	A	-1.1750
77	L	A	-0.2533
78	K	A	-1.5379
79	M	A	-0.0490
80	T	A	0.3524
81	M	A	1.2378	mutated: IM81A
82	A	A	1.1127
83	S	A	0.9139
84	V	A	1.7770
85	P	A	0.7372
86	A	A	0.1875
87	S	A	-0.2856
88	R	A	-0.8888
89	Y	A	0.6395
90	L	A	0.5066
91	T	A	0.5310
92	D	A	-0.3615
93	M	A	0.0000
94	T	A	-0.0986
95	L	A	0.2431
96	E	A	-1.6609
97	E	A	-1.5396
98	M	A	-0.7186
99	S	A	-1.6154
100	R	A	-2.9863
101	D	A	-2.2267
102	W	A	0.0621
103	F	A	2.1165
104	M	A	1.6428
105	L	A	2.0724
106	M	A	1.0066
107	P	A	-0.3305
108	K	A	-2.3316
109	Q	A	-2.3152
110	K	A	-1.2096
111	V	A	0.9063
112	A	A	0.3425
113	G	A	-0.3734
114	S	A	0.3245
115	L	A	0.0000
116	C	A	0.1249
117	I	A	0.0000
118	R	A	-1.4463
119	M	A	-0.7650
120	D	A	0.0000
121	Q	A	-0.1940
122	A	A	0.0303
123	I	A	-0.3515
124	M	A	-1.1428
125	D	A	-2.8743
126	K	A	-3.0715
127	N	A	-3.1630
128	I	A	0.0000
129	I	A	-0.8130
130	L	A	0.0000
131	K	A	-0.6756
132	A	A	0.0000
133	N	A	0.0000
134	F	A	0.0000
135	S	A	0.0000
136	V	A	0.0000
137	I	A	-0.3098
138	F	A	0.1273
139	D	A	-2.0934
140	R	A	-2.6333
141	L	A	0.0000
142	E	A	-2.4274
143	T	A	-1.0499
144	L	A	0.0000
145	I	A	1.2057
146	L	A	0.5578
147	L	A	0.0000
148	R	A	0.0000
149	A	A	0.0000
150	F	A	0.0000
151	T	A	0.0000
152	E	A	-3.2881
153	E	A	-3.1476
154	G	A	-1.8199
155	A	A	-1.3951
156	I	A	-0.2387
157	V	A	0.0000
158	G	A	0.0000
159	E	A	0.0000
160	I	A	0.0000
161	S	A	0.4188
162	P	A	0.4232
163	L	A	0.4931
164	P	A	-0.0337
165	S	A	0.0752
166	L	A	0.2854
167	P	A	-0.0812
168	G	A	-0.1949
169	H	A	-0.9515
170	T	A	-1.6552
171	D	A	-2.4670
172	E	A	-3.0889
173	D	A	-2.1400
174	V	A	0.0000
175	K	A	-1.9979
176	N	A	-2.1250
177	A	A	0.0000
178	I	A	0.0000
179	G	A	-0.5633
180	V	A	-0.3066
181	L	A	0.0000
182	I	A	-0.1581
183	G	A	-0.0000
184	G	A	-0.3396
185	L	A	0.0000
186	E	A	-1.3412
187	W	A	0.0231
188	N	A	-1.2732
189	D	A	-2.5945
190	N	A	0.0000
191	T	A	-1.8195
192	V	A	0.0000
193	R	A	-2.2191
194	V	A	0.0000
195	S	A	0.0000
196	E	A	-3.0428
197	T	A	-1.8816
198	L	A	0.0000
199	Q	A	-2.5968
200	R	A	-3.1303
201	F	A	-1.8205
202	A	A	-1.4348
203	W	A	-0.2673