Project name: gyra [mutate: VA83A] [mutate: LA90A] [mutate: LA140A]

Chain sequence(s)	A: AITGDALVALPEGESVRIADIVPGARPNSDNAIDLKVLDRHGNPVLADRLFHSGEHPVYTVRTVEGLRVTGTANHPLLCLVDAAGVPTLAWKLIDEIKPGDYAVIQRSAFVPGLVRFLAQAIADELTDGRFYYAKVASVTDAGVQPVYSLRVDACDAAFITNGFVSHNTEAP; _: AMRY
Selected Chain(s)	A,_
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	LA140A
Energy difference between WT (input) and mutated protein (by FoldX)	1.44832 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                                                       (00:00:44)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:48)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)

• Minimal score value: -3.4639
• Maximal score value: 1.4039
• Average score: -0.767
• Total score value: -134.9857

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	-0.0437
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	-1.4465
11	P	A	-2.1116
12	E	A	-2.6461
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	-1.2189
36	K	A	-1.9878
37	V	A	0.0000
38	L	A	0.0000
39	D	A	0.0000
40	R	A	-1.0483
41	H	A	-2.2021
42	G	A	-1.8374
43	N	A	-1.7585
44	P	A	-1.4575
45	V	A	-0.7679
46	L	A	-1.1305
47	A	A	0.0000
48	D	A	-1.6517
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	-1.9927
56	H	A	-0.9276
57	P	A	-0.5119
58	V	A	0.0000
59	Y	A	-0.7347
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	-0.9666
73	A	A	-1.7424
74	N	A	-1.5677
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	V	A	-0.4060
82	D	A	-1.5178
83	A	A	-0.5741
84	A	A	-0.3150
85	G	A	-0.6401
86	V	A	0.0776
87	P	A	0.0000
88	T	A	-0.1137
89	L	A	0.0422
90	A	A	0.1179
91	W	A	0.1368
92	K	A	-1.0026
93	L	A	-1.3370
94	I	A	0.0000
95	D	A	-3.0133
96	E	A	-3.0656
97	I	A	0.0000
98	K	A	-2.6033
99	P	A	-1.2036
100	G	A	-0.8443
101	D	A	-1.3130
102	Y	A	-0.1970
103	A	A	0.0000
104	V	A	0.0000
105	I	A	0.0000
106	Q	A	0.0000
107	R	A	-1.4954
108	S	A	-1.2839
109	A	A	-0.3345
110	F	A	1.3715
133	V	A	1.4039
134	P	A	0.3160
135	G	A	0.0119
136	L	A	0.0000
137	V	A	1.2945
138	R	A	-0.6101
139	F	A	0.5437
140	A	A	0.3878	mutated: LA140A
149	A	A	-0.4845
150	Q	A	-1.5224
151	A	A	-1.2873
152	I	A	-0.7377
153	A	A	-1.1162
154	D	A	-3.1065
155	E	A	-2.9268
156	L	A	0.0000
157	T	A	-2.0497
158	D	A	-3.4639
159	G	A	-2.5180
160	R	A	-3.0966
161	F	A	0.0000
162	Y	A	-0.1984
163	Y	A	0.2819
164	A	A	0.0000
165	K	A	-0.8538
166	V	A	0.0000
167	A	A	-0.6097
168	S	A	-0.7233
169	V	A	-1.2772
170	T	A	-0.8385
171	D	A	-1.4891
172	A	A	-0.5729
173	G	A	-0.3140
174	V	A	0.4577
175	Q	A	-0.5067
176	P	A	-1.0762
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	-1.2250
183	D	A	-1.7768
184	A	A	-0.6373
185	C	A	0.1939
186	D	A	-0.2927
187	A	A	-0.2686
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	0.1902
198	N	A	0.0000
199	T	A	0.0000
200	E	A	-1.2903
201	A	A	-0.9812
202	P	A	-0.9277
1A	A	_	-0.1586
1B	M	_	0.0664
1C	R	_	-1.0733
1D	Y	_	0.1118