Project name: 8e550b83b008968 [mutate: IA1A] [mutate: YF4A]

Chain sequence(s)	A: APEYVDWRQKGAVTPVKNQGSCGSCWAFSAVVTIEGIIKIRTGNLNQYSEQELLDCDRRSYGCNGGYPWSALQLVAQYGIHYRNTYPYEGVQRYCRSREKGPYAAKTDGVRQVQPYNQGALLYSIANQPVSVVLQAAGKDFQLYRGGIFVGPCGNKVDHAVAAVGYGPNYILIKNSWGTGWGENGYIRIKRGTGNSYGVCGLYTSSFYPVKN
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	YF4A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.0915898 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:53)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:57)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:49)

• Minimal score value: -3.5522
• Maximal score value: 1.5317
• Average score: -0.6963
• Total score value: -147.6146

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	A	A	-0.0862
2	P	A	-0.5480
3	E	A	-1.1367
4	F	A	0.6309	mutated: YF4A
5	V	A	0.0000
6	D	A	-1.5188
7	W	A	-1.7103
8	R	A	-2.4891
9	Q	A	-2.7750
10	K	A	-2.8455
11	G	A	-1.8038
12	A	A	0.0000
13	V	A	-0.7761
14	T	A	0.0000
15	P	A	-0.3445
16	V	A	-0.4376
17	K	A	-0.8509
18	N	A	-1.5649
19	Q	A	-1.1728
20	G	A	-1.2004
21	S	A	-0.6801
22	C	A	0.0000
23	G	A	-0.7343
24	S	A	0.0000
25	C	A	-0.4265
26	W	A	0.0000
27	A	A	0.0000
28	F	A	0.0000
29	S	A	0.0000
30	A	A	0.0000
31	V	A	0.0000
32	V	A	0.0000
33	T	A	0.0000
34	I	A	0.0000
35	E	A	0.0000
36	G	A	0.0000
37	I	A	0.0000
38	I	A	0.0000
39	K	A	-1.3097
40	I	A	-1.2494
41	R	A	-2.3447
42	T	A	-1.6496
43	G	A	-1.5552
44	N	A	-1.6124
45	L	A	-0.3478
46	N	A	-0.4688
47	Q	A	-0.6761
48	Y	A	0.0000
49	S	A	0.0000
50	E	A	0.0000
51	Q	A	0.0000
52	E	A	0.0000
53	L	A	0.0000
54	L	A	0.0000
55	D	A	0.0000
56	C	A	0.0000
57	D	A	0.0000
58	R	A	-2.3580
59	R	A	-2.3990
60	S	A	0.0000
61	Y	A	-0.1213
62	G	A	0.0000
63	C	A	-0.6705
64	N	A	-1.0517
65	G	A	-0.6015
66	G	A	-0.4116
67	Y	A	0.3541
68	P	A	0.0000
69	W	A	0.0840
70	S	A	0.0000
71	A	A	0.0000
72	L	A	0.0000
73	Q	A	-1.0749
74	L	A	0.0000
75	V	A	0.0000
76	A	A	-1.5246
77	Q	A	-1.5044
78	Y	A	-0.4845
79	G	A	0.0000
80	I	A	0.0000
81	H	A	0.0000
82	Y	A	-0.1566
83	R	A	-0.9053
84	N	A	-1.3880
85	T	A	-0.8663
86	Y	A	0.0000
87	P	A	-1.1675
88	Y	A	-1.3311
89	E	A	-2.0096
90	G	A	-1.3195
91	V	A	-0.8560
92	Q	A	-1.5690
93	R	A	-1.6794
94	Y	A	-0.0481
95	C	A	-1.0857
96	R	A	-2.2969
97	S	A	0.0000
98	R	A	-3.2292
99	E	A	-3.5522
100	K	A	-2.7656
101	G	A	-1.9617
102	P	A	-0.9194
103	Y	A	-0.2150
104	A	A	-0.0054
105	A	A	0.0000
106	K	A	-1.6065
107	T	A	0.0000
108	D	A	-2.5185
109	G	A	-1.7502
110	V	A	-1.2494
111	R	A	-2.2102
112	Q	A	-2.0883
113	V	A	-1.3202
114	Q	A	-1.7526
115	P	A	-0.7279
116	Y	A	-0.1812
117	N	A	-1.1164
118	Q	A	-0.7966
119	G	A	-0.3730
120	A	A	-0.1912
121	L	A	0.0000
122	L	A	0.0000
123	Y	A	0.9346
124	S	A	0.0000
125	I	A	0.0000
126	A	A	-0.0616
127	N	A	-0.9209
128	Q	A	-0.4300
129	P	A	0.0000
130	V	A	0.0000
131	S	A	0.0000
132	V	A	0.0000
133	V	A	0.0000
134	L	A	0.0000
135	Q	A	-1.2664
136	A	A	0.0000
137	A	A	-1.1770
138	G	A	-1.7508
139	K	A	-2.4187
140	D	A	-2.0921
141	F	A	0.0000
142	Q	A	-1.7241
143	L	A	-0.8589
144	Y	A	0.0000
145	R	A	-2.8755
146	G	A	-2.0769
147	G	A	-0.6570
148	I	A	0.7468
149	F	A	0.0000
150	V	A	1.5317
151	G	A	0.3159
152	P	A	-0.2059
153	C	A	-0.6386
154	G	A	-1.0960
155	N	A	-1.9970
156	K	A	-2.4374
157	V	A	-1.3757
158	D	A	-1.5657
159	H	A	0.0000
160	A	A	0.0000
161	V	A	0.0000
162	A	A	0.0000
163	A	A	0.0000
164	V	A	0.0000
165	G	A	0.0000
166	Y	A	0.0000
167	G	A	0.0000
168	P	A	-0.9716
169	N	A	-1.4616
170	Y	A	-0.6614
171	I	A	0.0000
172	L	A	0.0000
173	I	A	0.0000
174	K	A	0.0000
175	N	A	0.0000
176	S	A	0.0000
177	W	A	-0.8470
178	G	A	-1.0712
179	T	A	-1.6310
180	G	A	-1.6263
181	W	A	0.0000
182	G	A	-2.3951
183	E	A	-3.3651
184	N	A	-2.6302
185	G	A	0.0000
186	Y	A	0.0000
187	I	A	0.0000
188	R	A	-0.7584
189	I	A	0.0000
190	K	A	-0.6905
191	R	A	-1.1792
192	G	A	-1.4195
193	T	A	-0.9517
194	G	A	-1.0813
195	N	A	-1.1537
196	S	A	-0.5955
197	Y	A	-0.0029
198	G	A	0.0000
199	V	A	-0.0654
200	C	A	0.0000
201	G	A	0.0000
202	L	A	0.0000
203	Y	A	0.0000
204	T	A	-0.2703
205	S	A	-0.1796
206	S	A	0.0000
207	F	A	-0.7274
208	Y	A	0.0000
209	P	A	0.0000
210	V	A	-1.1735
211	K	A	-1.8476
212	N	A	-2.1025