Project name: 8e550b83b008968 [mutate: IA1A] [mutate: YF4A] [mutate: FW4A] [mutate: YF67A] [mutate: FH67A] [mutate: YF123A] [mutate: FL123A]

Chain sequence(s)	A: APEWVDWRQKGAVTPVKNQGSCGSCWAFSAVVTIEGIIKIRTGNLNQYSEQELLDCDRRSYGCNGGHPWSALQLVAQYGIHYRNTYPYEGVQRYCRSREKGPYAAKTDGVRQVQPYNQGALLFSIANQPVSVVLQAAGKDFQLYRGGIFVGPCGNKVDHAVAAVGYGPNYILIKNSWGTGWGENGYIRIKRGTGNSYGVCGLYTSSFYPVKN
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	FL123A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.374955 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                                                       (00:00:51)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:54)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)

• Minimal score value: -3.5593
• Maximal score value: 1.5338
• Average score: -0.7166
• Total score value: -151.9124

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	-0.1593
2	P	A	-0.8072
3	E	A	-1.4975
4	W	A	-0.1214
5	V	A	0.0000
6	D	A	-1.7106
7	W	A	-1.7940
8	R	A	-2.4977
9	Q	A	-2.7803
10	K	A	-2.8517
11	G	A	-1.8091
12	A	A	0.0000
13	V	A	-0.7807
14	T	A	0.0000
15	P	A	-0.3435
16	V	A	-0.4343
17	K	A	-0.8435
18	N	A	-1.5610
19	Q	A	-1.1706
20	G	A	-1.1991
21	S	A	-0.6802
22	C	A	0.0000
23	G	A	-0.7473
24	S	A	0.0000
25	C	A	-0.5834
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	-1.3274
40	I	A	-1.2590
41	R	A	-2.3517
42	T	A	-1.6559
43	G	A	-1.5616
44	N	A	-1.6181
45	L	A	-0.3514
46	N	A	-0.4717
47	Q	A	-0.6781
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	-2.3484
59	R	A	-2.5815
60	S	A	0.0000
61	Y	A	-0.2932
62	G	A	0.0000
63	C	A	-0.6502
64	N	A	-1.0814
65	G	A	-0.9093
66	G	A	-1.0237
67	H	A	-0.7628
68	P	A	0.0000
69	W	A	-0.4275
70	S	A	0.0000
71	A	A	0.0000
72	L	A	0.0000
73	Q	A	-1.2038
74	L	A	0.0000
75	V	A	0.0000
76	A	A	-1.5276
77	Q	A	-1.5084
78	Y	A	-0.4921
79	G	A	0.0000
80	I	A	0.0000
81	H	A	0.0000
82	Y	A	-0.1603
83	R	A	-0.9135
84	N	A	-1.3934
85	T	A	-0.8718
86	Y	A	0.0000
87	P	A	-1.1775
88	Y	A	-1.3148
89	E	A	-1.9862
90	G	A	-1.2834
91	V	A	-0.7780
92	Q	A	-1.4104
93	R	A	-1.6028
94	Y	A	-0.0181
95	C	A	-1.0683
96	R	A	-2.3015
97	S	A	0.0000
98	R	A	-3.2366
99	E	A	-3.5593
100	K	A	-2.7750
101	G	A	-1.9806
102	P	A	-0.9271
103	Y	A	-0.2173
104	A	A	-0.0059
105	A	A	0.0000
106	K	A	-1.6083
107	T	A	0.0000
108	D	A	-2.5210
109	G	A	-1.7508
110	V	A	-1.2987
111	R	A	-2.2704
112	Q	A	-2.1766
113	V	A	-1.3462
114	Q	A	-1.7889
115	P	A	-0.7461
116	Y	A	-0.1982
117	N	A	-1.1626
118	Q	A	-0.8342
119	G	A	-0.4623
120	A	A	-0.1857
121	L	A	0.0000
122	L	A	0.0000
123	L	A	1.1323	mutated: FL123A
124	S	A	0.0000
125	I	A	0.0000
126	A	A	-0.0662
127	N	A	-0.8619
128	Q	A	-0.3976
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	-1.1742
138	G	A	-1.7413
139	K	A	-2.4046
140	D	A	-2.0737
141	F	A	0.0000
142	Q	A	-1.6913
143	L	A	-0.8145
144	Y	A	0.0000
145	R	A	-2.8631
146	G	A	-2.0687
147	G	A	-0.6514
148	I	A	0.7562
149	F	A	0.0000
150	V	A	1.5338
151	G	A	0.3168
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	-1.3755
158	D	A	-1.5809
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	-1.1000
169	N	A	-1.5282
170	Y	A	-0.7433
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	-0.8438
178	G	A	-1.0691
179	T	A	-1.6296
180	G	A	-1.6263
181	W	A	0.0000
182	G	A	-2.3839
183	E	A	-3.3643
184	N	A	-2.6302
185	G	A	0.0000
186	Y	A	0.0000
187	I	A	0.0000
188	R	A	-0.7553
189	I	A	0.0000
190	K	A	-0.6919
191	R	A	-1.1778
192	G	A	-1.4331
193	T	A	-0.9517
194	G	A	-1.0813
195	N	A	-1.1537
196	S	A	-0.5953
197	Y	A	-0.0026
198	G	A	0.0000
199	V	A	-0.0662
200	C	A	0.0000
201	G	A	0.0000
202	L	A	0.0000
203	Y	A	0.0000
204	T	A	-0.2690
205	S	A	-0.2258
206	S	A	0.0000
207	F	A	0.0000
208	Y	A	0.0000
209	P	A	0.0000
210	V	A	-1.1747
211	K	A	-1.8537
212	N	A	-2.1055