Project name: 6b5b3c05bc2c07c [mutate: VI41A, FY217A]

Chain sequence(s)	A: YPQSIDWRAKGAVTPVKNQGACGSWAFSTIATVEGINKIVTGNLLELSEQELVDCDKHSYGCKGGYQTTSLQYVANNGVHTSKVYPYQAKQYKCRATDKPGPKVKITGYKRVPSNETSFLGALANQPLSVLVEAGGKPFQLYKSGVFDGPCGTKLDHAVTAVGYGTSDGKNYIIIKNSWGPNWGEKGYMRLKRQSGNSQGTCGVYKSSYYPFKGFA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	FY217A,VI41A
Energy difference between WT (input) and mutated protein (by FoldX)	0.0243796 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                                                       (00:01:20)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:51)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:05)

• Minimal score value: -2.5747
• Maximal score value: 1.2911
• Average score: -0.6484
• Total score value: -140.0531

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	Y	A	0.7157
2	P	A	-0.1688
3	Q	A	-1.1046
4	S	A	-0.6834
5	I	A	0.0000
6	D	A	-1.0076
7	W	A	-1.1763
8	R	A	-1.4618
9	A	A	-1.2966
10	K	A	-1.9899
11	G	A	-1.3243
12	A	A	0.0000
13	V	A	-0.5419
14	T	A	0.0000
15	P	A	-0.6599
16	V	A	-0.7833
17	K	A	-0.9588
18	N	A	-1.6242
19	Q	A	-1.2162
20	G	A	-1.1698
21	A	A	-0.6121
22	C	A	0.0000
23	G	A	-0.9863
24	S	A	0.0000
26	W	A	0.0000
27	A	A	0.0000
28	F	A	0.0000
29	S	A	0.0000
30	T	A	0.0000
31	I	A	0.0000
32	A	A	-0.1605
33	T	A	0.0000
34	V	A	0.0000
35	E	A	0.0000
36	G	A	0.0000
37	I	A	0.0000
38	N	A	0.0000
39	K	A	-0.2805
40	I	A	0.4204
41	I	A	1.2911	mutated: VI41A
42	T	A	0.1759
43	G	A	-0.5802
44	N	A	-1.1614
45	L	A	-0.2591
46	L	A	-0.6617
47	E	A	-1.3585
48	L	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	V	A	0.0000
55	D	A	0.0000
56	C	A	0.0000
57	D	A	0.0000
58	K	A	-1.9600
59	H	A	-1.4973
60	S	A	0.0000
61	Y	A	-0.2482
62	G	A	0.0000
63	C	A	-1.2024
64	K	A	-1.6894
65	G	A	-0.8057
66	G	A	-0.3075
67	Y	A	0.4750
68	Q	A	0.0000
69	T	A	-0.4306
70	T	A	-0.6188
71	S	A	0.0000
72	L	A	0.0000
73	Q	A	-1.1832
74	Y	A	-1.3013
75	V	A	0.0000
76	A	A	0.0000
77	N	A	-1.8260
78	N	A	-1.6070
79	G	A	0.0000
80	V	A	0.0000
81	H	A	0.0000
82	T	A	0.0000
83	S	A	-1.0786
84	K	A	-1.8385
85	V	A	-0.8765
86	Y	A	0.0000
87	P	A	-0.6822
88	Y	A	-0.8796
89	Q	A	-1.2174
90	A	A	-1.4370
91	K	A	-2.2394
92	Q	A	-1.6083
93	Y	A	-1.0928
94	K	A	-1.5688
95	C	A	-1.1898
96	R	A	-1.3492
97	A	A	-1.3102
98	T	A	-1.2315
99	D	A	-2.2084
100	K	A	-1.8565
101	P	A	-1.3754
102	G	A	-1.3615
103	P	A	-1.4739
104	K	A	-2.2651
105	V	A	0.0000
106	K	A	-1.2105
107	I	A	0.0000
108	T	A	-0.1229
109	G	A	-0.4408
110	Y	A	-0.5192
111	K	A	-1.6698
112	R	A	-1.9434
113	V	A	0.0000
114	P	A	-1.0229
115	S	A	-1.2349
116	N	A	-1.7394
118	E	A	-1.1450
119	T	A	-0.4620
120	S	A	-0.5389
121	F	A	0.0000
122	L	A	0.0000
123	G	A	-0.1341
124	A	A	-0.4640
125	L	A	0.0000
126	A	A	-0.5065
127	N	A	-0.9863
128	Q	A	0.0000
129	P	A	0.0000
130	L	A	0.0000
131	S	A	0.0000
132	V	A	0.0000
133	L	A	-0.2804
134	V	A	0.0000
135	E	A	0.0000
136	A	A	0.0000
137	G	A	-1.6709
138	G	A	-1.3885
139	K	A	-1.7566
140	P	A	-1.1702
141	F	A	0.0000
142	Q	A	-0.8701
143	L	A	0.1257
144	Y	A	0.0000
145	K	A	-2.0539
146	S	A	-1.3212
147	G	A	-1.0485
148	V	A	-1.1556
149	F	A	0.0000
150	D	A	-2.0283
151	G	A	-1.3468
152	P	A	-1.0058
153	C	A	-1.0247
154	G	A	-0.8489
155	T	A	-1.2487
156	K	A	-2.0665
157	L	A	-1.3946
158	D	A	-2.1277
159	H	A	-1.1334
160	A	A	0.0000
161	V	A	0.0000
162	T	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	T	A	-1.3114
169	S	A	-1.5023
170	D	A	-2.3726
171	G	A	-1.8686
172	K	A	-1.9419
173	N	A	-1.6296
174	Y	A	-0.9088
175	I	A	0.0000
176	I	A	0.0000
177	I	A	0.0000
178	K	A	0.0000
179	N	A	0.0000
180	S	A	0.0000
181	W	A	-0.9693
182	G	A	0.0000
183	P	A	-1.7584
184	N	A	-2.2446
185	W	A	0.0000
186	G	A	-1.8059
187	E	A	-2.0989
188	K	A	-2.5747
189	G	A	0.0000
190	Y	A	0.0000
191	M	A	0.0000
192	R	A	-0.7579
193	L	A	0.0000
194	K	A	-1.3855
195	R	A	0.0000
196	Q	A	-1.5825
197	S	A	-1.2152
198	G	A	-1.3655
199	N	A	-1.9701
200	S	A	-1.6568
201	Q	A	-1.7876
202	G	A	0.0000
203	T	A	0.0000
204	C	A	0.0000
205	G	A	0.0000
206	V	A	0.0000
207	Y	A	0.0000
208	K	A	-0.8418
209	S	A	-0.5515
210	S	A	0.0000
211	Y	A	-0.6497
212	Y	A	-0.3698
213	P	A	0.0000
214	F	A	0.8377
215	K	A	0.0000
216	G	A	0.4122
217	Y	A	1.1223	mutated: FY217A
218	A	A	0.6194