Project name: gyra [mutate: VA83A]

Chain sequence(s)	A: AITGDALVALPEGESVRIADIVPGARPNSDNAIDLKVLDRHGNPVLADRLFHSGEHPVYTVRTVEGLRVTGTANHPLLCLVDVAGVPTLLWKLIDEIKPGDYAVIQRSAFVPGLVRFLAQAIADELTDGRFYYAKVASVTDAGVQPVYSLRVDACDAAFITNGFVSHNTEAP; _: AMRY
Selected Chain(s)	A,_
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	VA83A
Energy difference between WT (input) and mutated protein (by FoldX)	0.361946 kcal/mol

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                                                       (00:00:59)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:04)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:49)

• Minimal score value: -3.4243
• Maximal score value: 1.7961
• Average score: -0.7273
• Total score value: -128.0004

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	-0.0457
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	-1.4330
11	P	A	-2.0893
12	E	A	-2.6458
13	G	A	-2.0301
14	E	A	-2.5066
15	S	A	-1.3105
16	V	A	-0.9120
17	R	A	-1.7863
18	I	A	0.0000
19	A	A	-1.1431
20	D	A	-1.4439
21	I	A	-0.3048
22	V	A	-0.4449
23	P	A	-0.9412
24	G	A	-1.1204
25	A	A	-1.6643
26	R	A	-2.6417
27	P	A	-2.2871
28	N	A	-2.5227
29	S	A	-2.2615
30	D	A	-2.6518
31	N	A	-1.5792
32	A	A	-1.0210
33	I	A	-1.1687
34	D	A	-1.9797
35	L	A	-1.2215
36	K	A	-1.9759
37	V	A	0.0000
38	L	A	0.0000
39	D	A	0.0000
40	R	A	-1.0060
41	H	A	-2.1200
42	G	A	-1.7614
43	N	A	-1.6242
44	P	A	-1.3932
45	V	A	-0.7433
46	L	A	-1.1344
47	A	A	0.0000
48	D	A	-1.6589
49	R	A	-1.7963
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	-2.0002
56	H	A	-0.9422
57	P	A	-0.5180
58	V	A	0.0000
59	Y	A	-0.7361
60	T	A	-1.0058
61	V	A	0.0000
62	R	A	-1.8759
63	T	A	0.0000
64	V	A	0.4061
65	E	A	-0.8926
66	G	A	-1.0266
67	L	A	-1.1254
68	R	A	-2.3384
69	V	A	0.0000
70	T	A	-1.0464
71	G	A	0.0000
72	T	A	-0.9697
73	A	A	-1.7437
74	N	A	-1.5616
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	-0.1860
82	D	A	-1.3968
83	A	A	-0.4555	mutated: VA83A
84	A	A	-0.2855
85	G	A	-0.6503
86	V	A	0.3091
87	P	A	0.0000
88	T	A	0.1081
89	L	A	0.3881
90	L	A	0.8492
91	W	A	0.4914
92	K	A	-0.8158
93	L	A	-1.2599
94	I	A	0.0000
95	D	A	-3.0136
96	E	A	-3.0677
97	I	A	0.0000
98	K	A	-2.6068
99	P	A	-1.2069
100	G	A	-0.8492
101	D	A	-1.3166
102	Y	A	-0.1992
103	A	A	0.0000
104	V	A	0.0000
105	I	A	0.0000
106	Q	A	0.0000
107	R	A	-1.4848
108	S	A	-1.2633
109	A	A	-0.3318
110	F	A	1.3737
133	V	A	1.4023
134	P	A	0.2974
135	G	A	0.1698
136	L	A	0.0000
137	V	A	1.7200
138	R	A	-0.2443
139	F	A	1.1026
140	L	A	1.7961
149	A	A	-0.2797
150	Q	A	-1.3413
151	A	A	-1.2612
152	I	A	-0.6929
153	A	A	-0.9224
154	D	A	-3.0584
155	E	A	-2.8255
156	L	A	0.0000
157	T	A	-2.0214
158	D	A	-3.4243
159	G	A	-2.5012
160	R	A	-3.0760
161	F	A	0.0000
162	Y	A	-0.1984
163	Y	A	0.2804
164	A	A	0.0000
165	K	A	-0.8564
166	V	A	0.0000
167	A	A	-0.6106
168	S	A	-0.7244
169	V	A	-1.2772
170	T	A	-0.8385
171	D	A	-1.4889
172	A	A	-0.5726
173	G	A	-0.3159
174	V	A	0.4532
175	Q	A	-0.5109
176	P	A	-1.0802
177	V	A	0.0000
178	Y	A	-0.5222
179	S	A	0.0000
180	L	A	0.0000
181	R	A	-1.2373
182	V	A	-1.2240
183	D	A	-1.7761
184	A	A	-0.6177
185	C	A	0.2020
186	D	A	-0.2715
187	A	A	-0.2516
188	A	A	0.0000
189	F	A	0.0000
190	I	A	0.0000
191	T	A	0.0000
192	N	A	-0.6318
193	G	A	0.0000
194	F	A	0.0000
195	V	A	0.0000
196	S	A	0.0000
197	H	A	0.2047
198	N	A	0.0000
199	T	A	0.0000
200	E	A	-1.2833
201	A	A	-0.9768
202	P	A	-0.9297
1A	A	_	-0.1336
1B	M	_	0.1174
1C	R	_	-1.0495
1D	Y	_	0.1281