Project name: gyra

Chain sequence(s)	A: AITGDALVALPEGESVRIADIVPGARPNSDNAIDLKVLDRHGNPVLADRLFHSGEHPVYTVRTVEGLRVTGTANHPLLCLVDVAGVPTLLWKLIDEIKPGDYAVIQRSAFVPGLVRFLAQAIADELTDGRFYYAKVASVTDAGVQPVYSLRVDACDAAFITNGFVSHNTEAP; _: AMRY
Selected Chain(s)	A,_
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:10)

• Minimal score value: -3.393
• Maximal score value: 1.7869
• Average score: -0.6989
• Total score value: -123.0021

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	-0.0448
2	I	A	0.0000
3	T	A	0.0000
4	G	A	-1.3704
5	D	A	-2.1926
6	A	A	0.0000
7	L	A	-0.6743
8	V	A	0.0000
9	A	A	0.0000
10	L	A	-1.4123
11	P	A	-2.0819
12	E	A	-2.6406
13	G	A	-2.0229
14	E	A	-2.4939
15	S	A	-1.2929
16	V	A	-0.9076
17	R	A	-1.7933
18	I	A	0.0000
19	A	A	-1.1473
20	D	A	-1.4512
21	I	A	-0.3072
22	V	A	-0.4406
23	P	A	-0.9429
24	G	A	-1.1221
25	A	A	-1.6658
26	R	A	-2.6459
27	P	A	-2.2972
28	N	A	-2.5266
29	S	A	-2.2596
30	D	A	-2.6401
31	N	A	-1.5563
32	A	A	-0.9979
33	I	A	-1.1458
34	D	A	-1.9666
35	L	A	-1.2077
36	K	A	-1.9665
37	V	A	0.0000
38	L	A	0.0000
39	D	A	0.0000
40	R	A	-0.9708
41	H	A	-2.0569
42	G	A	-1.7316
43	N	A	-1.6192
44	P	A	-1.3887
45	V	A	-0.7364
46	L	A	-1.1082
47	A	A	0.0000
48	D	A	-1.6177
49	R	A	-1.7399
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	-2.0011
56	H	A	-0.9408
57	P	A	-0.5197
58	V	A	0.0000
59	Y	A	-0.7517
60	T	A	-1.0308
61	V	A	0.0000
62	R	A	-2.0191
63	T	A	0.0000
64	V	A	0.2242
65	E	A	-1.0633
66	G	A	-1.1378
67	L	A	-1.2162
68	R	A	-2.3893
69	V	A	0.0000
70	T	A	-1.0601
71	G	A	0.0000
72	T	A	-0.9722
73	A	A	-1.7428
74	N	A	-1.5537
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	0.2988
82	D	A	-0.5932
83	V	A	1.2211
84	A	A	0.5009
85	G	A	-0.2062
86	V	A	0.7004
87	P	A	0.0000
88	T	A	0.4573
89	L	A	0.5892
90	L	A	1.0317
91	W	A	0.4840
92	K	A	-0.8206
93	L	A	-1.2657
94	I	A	0.0000
95	D	A	-3.0058
96	E	A	-3.0460
97	I	A	0.0000
98	K	A	-2.6002
99	P	A	-1.2253
100	G	A	-0.8480
101	D	A	-1.3175
102	Y	A	-0.2086
103	A	A	0.0000
104	V	A	0.0000
105	I	A	0.0000
106	Q	A	0.0000
107	R	A	-1.4579
108	S	A	-1.2418
109	A	A	-0.3221
110	F	A	1.3733
133	V	A	1.4175
134	P	A	0.2897
135	G	A	0.1559
136	L	A	0.0000
137	V	A	1.7247
138	R	A	-0.2559
139	F	A	1.0766
140	L	A	1.7869
149	A	A	-0.2822
150	Q	A	-1.3419
151	A	A	-1.2607
152	I	A	-0.7081
153	A	A	-0.9207
154	D	A	-3.0523
155	E	A	-2.7986
156	L	A	0.0000
157	T	A	-2.0070
158	D	A	-3.3930
159	G	A	-2.4663
160	R	A	-3.0048
161	F	A	0.0000
162	Y	A	-0.2026
163	Y	A	0.2440
164	A	A	0.0000
165	K	A	-1.1268
166	V	A	0.0000
167	A	A	-0.7130
168	S	A	-0.7821
169	V	A	-1.2974
170	T	A	-0.8580
171	D	A	-1.4940
172	A	A	-0.5772
173	G	A	-0.3190
174	V	A	0.4507
175	Q	A	-0.5155
176	P	A	-1.0801
177	V	A	0.0000
178	Y	A	-0.5231
179	S	A	0.0000
180	L	A	0.0000
181	R	A	-1.1828
182	V	A	-1.1935
183	D	A	-1.7593
184	A	A	-0.6106
185	C	A	0.2044
186	D	A	-0.2610
187	A	A	-0.2356
188	A	A	0.0000
189	F	A	0.0000
190	I	A	0.0000
191	T	A	0.0000
192	N	A	-0.6326
193	G	A	0.0000
194	F	A	0.0000
195	V	A	0.0000
196	S	A	0.0000
197	H	A	0.2228
198	N	A	0.0000
199	T	A	0.0000
200	E	A	-1.2337
201	A	A	-0.9481
202	P	A	-0.9256
1A	A	_	-0.0986
1B	M	_	0.1921
1C	R	_	-1.0075
1D	Y	_	0.1626