Project name: gyra [mutate: VA83A] [mutate: LA90A] [mutate: LA140A] [mutate: AV83A, VA81A]

Chain sequence(s)	A: AITGDALVALPEGESVRIADIVPGARPNSDNAIDLKVLDRHGNPVLADRLFHSGEHPVYTVRTVEGLRVTGTANHPLLCLVDAAGVPTLAWKLIDEIKPGDYAVIQRSAFVPGLVRFAAQAIADELTDGRFYYAKVASVTDAGVQPVYSLRVDACDAAFITNGFVSHNTEAP; _: AMRY
Selected Chain(s)	A,_
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	AV83A,VA81A
Energy difference between WT (input) and mutated protein (by FoldX)	1.47854 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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 all 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]       FoldX:    Building mutant model                                                       (00:00:43)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:47)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)

• Minimal score value: -3.4644
• Maximal score value: 1.4039
• Average score: -0.7454
• Total score value: -131.188

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	-0.0440
2	I	A	0.0000
3	T	A	0.0000
4	G	A	-1.3672
5	D	A	-2.1890
6	A	A	0.0000
7	L	A	-0.6735
8	V	A	0.0000
9	A	A	0.0000
10	L	A	-1.4462
11	P	A	-2.1114
12	E	A	-2.6462
13	G	A	-2.0301
14	E	A	-2.5066
15	S	A	-1.3105
16	V	A	-0.9120
17	R	A	-1.7855
18	I	A	0.0000
19	A	A	-1.1413
20	D	A	-1.4416
21	I	A	-0.3003
22	V	A	-0.4352
23	P	A	-0.9376
24	G	A	-1.1181
25	A	A	-1.6598
26	R	A	-2.6386
27	P	A	-2.2847
28	N	A	-2.5207
29	S	A	-2.2581
30	D	A	-2.6458
31	N	A	-1.5679
32	A	A	-1.0134
33	I	A	-1.1626
34	D	A	-1.9772
35	L	A	-1.2184
36	K	A	-1.9869
37	V	A	0.0000
38	L	A	0.0000
39	D	A	0.0000
40	R	A	-1.0502
41	H	A	-2.2062
42	G	A	-1.8391
43	N	A	-1.7594
44	P	A	-1.4573
45	V	A	-0.7647
46	L	A	-1.1289
47	A	A	0.0000
48	D	A	-1.6513
49	R	A	-1.7868
50	L	A	0.0000
51	F	A	0.0000
52	H	A	0.0000
53	S	A	0.0000
54	G	A	0.0000
55	E	A	-1.9935
56	H	A	-0.9293
57	P	A	-0.5127
58	V	A	0.0000
59	Y	A	-0.7349
60	T	A	-1.0058
61	V	A	0.0000
62	R	A	-1.8761
63	T	A	0.0000
64	V	A	0.4037
65	E	A	-0.8978
66	G	A	-1.0281
67	L	A	-1.1243
68	R	A	-2.3378
69	V	A	0.0000
70	T	A	-1.0464
71	G	A	0.0000
72	T	A	-0.9670
73	A	A	-1.7426
74	N	A	-1.5749
75	H	A	0.0000
76	P	A	0.0000
77	L	A	0.0000
78	L	A	0.0000
79	C	A	0.0000
80	L	A	0.0000
81	A	A	-0.2763	mutated: VA81A
82	D	A	-0.8674
83	V	A	1.0268	mutated: AV83A
84	A	A	0.4504
85	G	A	-0.2059
86	V	A	0.4456
87	P	A	0.0000
88	T	A	0.1387
89	L	A	0.1555
90	A	A	0.2386
91	W	A	0.0848
92	K	A	-1.0804
93	L	A	-1.3542
94	I	A	0.0000
95	D	A	-3.0193
96	E	A	-3.0793
97	I	A	0.0000
98	K	A	-2.6196
99	P	A	-1.2175
100	G	A	-0.8649
101	D	A	-1.4200
102	Y	A	-0.2801
103	A	A	0.0000
104	V	A	0.0000
105	I	A	0.0000
106	Q	A	0.0000
107	R	A	-1.4959
108	S	A	-1.2845
109	A	A	-0.3345
110	F	A	1.3715
133	V	A	1.4039
134	P	A	0.2790
135	G	A	-0.0429
136	L	A	0.0000
137	V	A	1.2972
138	R	A	-0.6175
139	F	A	0.5280
140	A	A	0.3806
149	A	A	-0.4845
150	Q	A	-1.5224
151	A	A	-1.2873
152	I	A	-0.7485
153	A	A	-1.1154
154	D	A	-3.1065
155	E	A	-2.9272
156	L	A	0.0000
157	T	A	-2.0497
158	D	A	-3.4644
159	G	A	-2.5180
160	R	A	-3.0974
161	F	A	0.0000
162	Y	A	-0.1984
163	Y	A	0.2770
164	A	A	0.0000
165	K	A	-0.8663
166	V	A	0.0000
167	A	A	-0.6159
168	S	A	-0.7278
169	V	A	-1.2772
170	T	A	-0.8385
171	D	A	-1.4891
172	A	A	-0.5729
173	G	A	-0.3143
174	V	A	0.4572
175	Q	A	-0.5072
176	P	A	-1.0766
177	V	A	0.0000
178	Y	A	-0.5219
179	S	A	0.0000
180	L	A	0.0000
181	R	A	-1.2383
182	V	A	-1.2244
183	D	A	-1.7762
184	A	A	-0.6368
185	C	A	0.1937
186	D	A	-0.2946
187	A	A	-0.2716
188	A	A	0.0000
189	F	A	0.0000
190	I	A	0.0000
191	T	A	0.0000
192	N	A	-0.6312
193	G	A	0.0000
194	F	A	0.0000
195	V	A	0.0000
196	S	A	0.0000
197	H	A	0.1868
198	N	A	0.0000
199	T	A	0.0000
200	E	A	-1.2941
201	A	A	-0.9835
202	P	A	-0.9277
1A	A	_	-0.1675
1B	M	_	0.0483
1C	R	_	-1.0821
1D	Y	_	0.1058