Project name: query_structure

Chain sequence(s)	A: MAGLWKTFVLVVALAVVSCEALRQLRYEEIVDRAIEAYNQGRQGRPLFRLLSATPPSSQNPATNIPLQFRIKETECTSTQERQPKDCDFLEDGEERNCTGKFFRRRQSTSLTLTCDRDCSREDTQETSFNDKQDVSEKEKFEDVPPHIRNIYEDAKYDIIGNILKNF
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                                          (00:02:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)

• Minimal score value: -4.1474
• Maximal score value: 4.5002
• Average score: -1.0536
• Total score value: -175.9527

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	M	A	1.4649
2	A	A	0.7407
3	G	A	0.7495
4	L	A	2.3798
5	W	A	2.4125
6	K	A	0.8088
7	T	A	2.0807
8	F	A	3.8324
9	V	A	3.0370
10	L	A	3.6329
11	V	A	4.5002
12	V	A	3.9507
13	A	A	3.6999
14	L	A	4.2931
15	A	A	3.0898
16	V	A	3.4434
17	V	A	3.1675
18	S	A	1.5840
19	C	A	0.9480
20	E	A	-0.8973
21	A	A	-0.5489
22	L	A	-0.2999
23	R	A	-2.3123
24	Q	A	-2.3601
25	L	A	-1.9197
26	R	A	-3.2590
27	Y	A	0.0000
28	E	A	-3.0681
29	E	A	-2.7268
30	I	A	0.0000
31	V	A	0.0000
32	D	A	-2.8330
33	R	A	-2.3098
34	A	A	0.0000
35	I	A	0.0000
36	E	A	-2.9558
37	A	A	-1.7026
38	Y	A	0.0000
39	N	A	0.0000
40	Q	A	-2.3168
41	G	A	-2.1356
42	R	A	-2.4567
43	Q	A	-2.6477
44	G	A	-2.0565
45	R	A	-2.8261
46	P	A	-1.9778
47	L	A	0.0000
48	F	A	0.0000
49	R	A	-1.5975
50	L	A	-0.1988
51	L	A	0.2453
52	S	A	-0.2336
53	A	A	-0.5973
54	T	A	-0.6624
55	P	A	-0.8866
56	P	A	-0.8217
57	S	A	-0.8429
58	S	A	-1.3701
59	Q	A	-2.2383
60	N	A	-2.1266
61	P	A	-1.5368
62	A	A	-1.0856
63	T	A	-1.2512
64	N	A	-0.9262
65	I	A	-0.7019
66	P	A	-0.5321
67	L	A	0.0000
68	Q	A	-0.9919
69	F	A	0.0000
70	R	A	-1.4580
71	I	A	0.0000
72	K	A	-1.3063
73	E	A	-1.6865
74	T	A	0.0000
75	E	A	-2.5861
76	C	A	0.0000
77	T	A	-2.3350
78	S	A	-2.6767
79	T	A	-2.1451
80	Q	A	-2.9575
81	E	A	-3.4606
82	R	A	-4.1123
83	Q	A	-3.8177
84	P	A	-3.4760
85	K	A	-3.0886
86	D	A	-3.5495
87	C	A	0.0000
88	D	A	-3.0027
89	F	A	-2.0132
90	L	A	-2.0372
91	E	A	-2.9487
92	D	A	-2.6328
93	G	A	0.0000
94	E	A	-1.8175
95	E	A	-2.0820
96	R	A	-2.3274
97	N	A	-2.1897
98	C	A	0.0000
99	T	A	-0.9674
100	G	A	-0.4403
101	K	A	-0.9177
102	F	A	0.0000
103	F	A	-0.3093
104	R	A	-1.8933
105	R	A	-3.1836
106	R	A	-3.1170
107	Q	A	-2.5073
108	S	A	-1.8694
109	T	A	-1.0831
110	S	A	-0.3529
111	L	A	0.0050
112	T	A	-0.0439
113	L	A	0.0414
114	T	A	-0.6513
115	C	A	-1.6743
116	D	A	-3.0555
117	R	A	-3.5423
118	D	A	-2.5033
119	C	A	-1.8057
120	S	A	-1.9995
121	R	A	-3.7146
122	E	A	-4.1474
123	D	A	-3.9671
124	T	A	-3.0178
125	Q	A	-3.2263
126	E	A	-2.7938
127	T	A	-1.0107
128	S	A	-0.5080
129	F	A	0.1453
130	N	A	-1.7772
131	D	A	-3.3165
132	K	A	-3.4208
133	Q	A	-3.0599
134	D	A	-2.4448
135	V	A	-1.1853
136	S	A	-2.1161
137	E	A	-3.4386
138	K	A	-3.8381
139	E	A	-4.0769
140	K	A	-3.8672
141	F	A	-3.1689
142	E	A	-3.8877
143	D	A	-3.1444
144	V	A	-1.6546
145	P	A	-1.2452
146	P	A	-1.3082
147	H	A	-0.9736
148	I	A	0.0795
149	R	A	-1.5776
150	N	A	-1.7728
151	I	A	-0.0535
152	Y	A	-0.4233
153	E	A	-1.9019
154	D	A	-1.9584
155	A	A	-0.7779
156	K	A	-0.5023
157	Y	A	0.3120
158	D	A	-0.6479
159	I	A	1.5117
160	I	A	2.0078
161	G	A	0.4323
162	N	A	-0.1066
163	I	A	1.6381
164	L	A	1.5452
165	K	A	-0.6687
166	N	A	-0.6058
167	F	A	1.4105