Project name: XynA

Chain sequence(s)	A: QTTPNSEGWHDGYYYSWWSDGGAQATYTNLEGGTYEISWGDGGNLVGGKGWNPGLNARAIHFDGVYQPNGNSYLAVYGWTRNPLVEYYIVENFGTYDPSSDATDLGTVECDGSTYRLGKSTRYNAPSIDGIQTFDQYWSVRQNKRSSGTVQTGCHFDAWARAGLNVNGDHYYQIVATEGYFSSGYARITVADVG
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]                                                (00:00:00)
[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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:48)

• Minimal score value: -2.6002
• Maximal score value: 1.3396
• Average score: -0.6558
• Total score value: -127.2165

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	Q	A	-1.6775
2	T	A	-1.6817
3	T	A	-0.9732
4	P	A	-1.2685
5	N	A	-1.9672
6	S	A	-1.5584
7	E	A	-1.7862
8	G	A	-0.3955
9	W	A	0.1710
10	H	A	-1.1813
11	D	A	-2.2902
12	G	A	-1.2136
13	Y	A	-0.5304
14	Y	A	0.0000
15	Y	A	-0.4288
16	S	A	0.0000
17	W	A	0.0000
18	W	A	-0.9338
19	S	A	0.0000
20	D	A	-2.3875
21	G	A	-2.1475
22	G	A	-1.5419
23	A	A	0.0000
24	Q	A	-2.2619
25	A	A	0.0000
26	T	A	-0.6952
27	Y	A	0.0000
28	T	A	-0.5947
29	N	A	-0.8821
30	L	A	-1.2108
31	E	A	-2.2754
32	G	A	-1.6886
33	G	A	0.0000
34	T	A	-1.2035
35	Y	A	0.0000
36	E	A	-0.9707
37	I	A	0.0000
38	S	A	-0.7075
39	W	A	0.0000
40	G	A	-1.2207
41	D	A	-1.5949
42	G	A	-0.9993
43	G	A	0.0000
44	N	A	-0.3415
45	L	A	0.0000
46	V	A	-0.0536
47	G	A	0.0000
48	G	A	0.0000
49	K	A	0.0000
50	G	A	0.0000
51	W	A	0.0686
52	N	A	-0.0640
53	P	A	-0.4688
54	G	A	0.0000
55	L	A	0.1053
56	N	A	-0.8199
57	A	A	-0.5880
58	R	A	-0.5631
59	A	A	-0.5388
60	I	A	0.0000
61	H	A	-0.6057
62	F	A	0.0000
63	D	A	-1.0904
64	G	A	-0.9413
65	V	A	-0.4601
66	Y	A	0.0000
67	Q	A	-1.5273
68	P	A	-1.3181
69	N	A	-1.7257
70	G	A	-0.6602
71	N	A	0.2402
72	S	A	0.0000
73	Y	A	0.0000
74	L	A	0.0000
75	A	A	0.0000
76	V	A	0.0000
77	Y	A	0.0000
78	G	A	0.0000
79	W	A	0.0000
80	T	A	0.0000
81	R	A	-2.0008
82	N	A	-2.3553
83	P	A	-1.7196
84	L	A	-1.0079
85	V	A	0.0000
86	E	A	0.0000
87	Y	A	0.0000
88	Y	A	0.0000
89	I	A	0.0000
90	V	A	0.0000
91	E	A	0.0000
92	N	A	-1.0671
93	F	A	-0.5117
94	G	A	-0.7131
95	T	A	-0.2156
96	Y	A	0.3701
97	D	A	-0.4806
98	P	A	0.0000
99	S	A	0.0000
100	S	A	-1.3484
101	D	A	-2.2818
102	A	A	-1.5770
103	T	A	-1.4763
104	D	A	-2.1523
105	L	A	-0.9909
106	G	A	-0.6630
107	T	A	-0.7293
108	V	A	-0.8500
109	E	A	-1.9001
110	C	A	0.0000
111	D	A	-1.2421
112	G	A	-1.2378
113	S	A	0.0000
114	T	A	-1.4837
115	Y	A	0.0000
116	R	A	-1.0348
117	L	A	0.0000
118	G	A	0.0000
119	K	A	-1.1183
120	S	A	-1.1751
121	T	A	-0.8210
122	R	A	-1.3861
123	Y	A	0.0216
124	N	A	-0.6943
125	A	A	-0.3166
126	P	A	-0.3707
127	S	A	-0.3769
128	I	A	-0.1009
129	D	A	-0.8987
130	G	A	-0.2671
131	I	A	0.9763
132	Q	A	-0.4290
133	T	A	-0.4494
134	F	A	0.0000
135	D	A	-0.6650
136	Q	A	0.0000
137	Y	A	0.0000
138	W	A	0.0000
139	S	A	0.0000
140	V	A	0.0000
141	R	A	0.0000
142	Q	A	-2.1895
143	N	A	-2.5248
144	K	A	-2.2738
145	R	A	-1.4801
146	S	A	-0.7905
147	S	A	-0.7927
148	G	A	-0.5680
149	T	A	-0.6705
150	V	A	0.0000
151	Q	A	-1.2819
152	T	A	0.0000
153	G	A	-0.8755
154	C	A	-1.0535
155	H	A	0.0000
156	F	A	0.0000
157	D	A	-1.9897
158	A	A	0.0000
159	W	A	0.0000
160	A	A	-1.8951
161	R	A	-2.3965
162	A	A	-1.5340
163	G	A	-1.3014
164	L	A	-1.2511
165	N	A	-1.7294
166	V	A	0.0000
167	N	A	-2.3657
168	G	A	-2.4343
169	D	A	-2.6002
170	H	A	-1.4488
171	Y	A	-0.3954
172	Y	A	0.0000
173	Q	A	0.0000
174	I	A	0.0000
175	V	A	0.0000
176	A	A	0.0000
177	T	A	0.0000
178	E	A	0.0809
179	G	A	0.0000
180	Y	A	1.3396
181	F	A	1.3095
182	S	A	0.0000
183	S	A	-1.0083
184	G	A	-1.1555
185	Y	A	-0.7015
186	A	A	0.0000
187	R	A	-1.5480
188	I	A	0.0000
189	T	A	-0.8274
190	V	A	0.0000
191	A	A	-0.3494
192	D	A	-0.6546
193	V	A	0.5902
194	G	A	-0.2594