Project name: TK26

Chain sequence(s)	A: KTTEEIVRELLKKSVERALEIFEREAELKRRGASEEEINRAILVEGIRALSYFAKALIARYPELADDPVVKGVLESGELVEAGKEDEGISLFLELRPLIAKWHKDLGLEAAAAAIAAATTLAAQAALFRATAELALNVDALKKLADELKANGKEKFADFFYLLAEAVEELKRELKFK
Selected Chain(s)	A
Distance of aggregation	5 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                                          (00:06:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:47)

• Minimal score value: -2.4688
• Maximal score value: 1.3375
• Average score: -0.5569
• Total score value: -98.5792

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	K	A	-1.7111
2	T	A	-0.3800
3	T	A	-0.3074
4	E	A	-1.5535
5	E	A	-1.9071
6	I	A	0.1441
7	V	A	0.0000
8	R	A	-0.9134
9	E	A	-1.8851
10	L	A	-0.1341
11	L	A	0.0000
12	K	A	-0.6543
13	K	A	-0.8786
14	S	A	0.0000
15	V	A	0.0000
16	E	A	-0.9068
17	R	A	-0.3873
18	A	A	0.0000
19	L	A	0.0778
20	E	A	-0.8095
21	I	A	0.0000
22	F	A	-0.0097
23	E	A	-2.1434
24	R	A	-2.0045
25	E	A	0.0000
26	A	A	-0.1809
27	E	A	-0.9854
28	L	A	-0.4950
29	K	A	-1.8429
30	R	A	-2.4688
31	R	A	-2.2546
32	G	A	-0.8134
33	A	A	-0.0887
34	S	A	-0.3980
35	E	A	-2.1868
36	E	A	-2.4493
37	E	A	-1.7778
38	I	A	-0.1255
39	N	A	-0.5385
40	R	A	-1.8857
41	A	A	-0.3434
42	I	A	0.0000
43	L	A	0.0000
44	V	A	0.1377
45	E	A	-0.1888
46	G	A	0.0000
47	I	A	0.0000
48	R	A	-0.4266
49	A	A	0.0000
50	L	A	0.3863
51	S	A	0.0446
52	Y	A	0.2946
53	F	A	0.3797
54	A	A	0.0000
55	K	A	-1.2243
56	A	A	0.0000
57	L	A	0.0000
58	I	A	0.3062
59	A	A	-0.0636
60	R	A	-0.7311
61	Y	A	0.0000
62	P	A	-0.5473
63	E	A	-1.8384
64	L	A	-0.1806
65	A	A	-0.2931
66	D	A	-1.8433
67	D	A	-0.6817
68	P	A	-0.3084
69	V	A	0.0000
70	V	A	0.0000
71	K	A	-1.2657
72	G	A	-0.2924
73	V	A	0.0000
74	L	A	-0.1405
75	E	A	-1.6657
76	S	A	0.0000
77	G	A	0.0000
78	E	A	-1.7741
79	L	A	-0.2443
80	V	A	0.0000
81	E	A	-1.8088
82	A	A	-0.3743
83	G	A	-0.7112
84	K	A	-1.6409
85	E	A	-1.8264
86	D	A	-2.3604
87	E	A	-2.1095
88	G	A	0.0000
89	I	A	0.0000
90	S	A	-0.3163
91	L	A	0.2712
92	F	A	0.0000
93	L	A	-0.0882
94	E	A	-1.7368
95	L	A	-0.2364
96	R	A	-0.4581
97	P	A	-0.0588
98	L	A	0.4619
99	I	A	0.0000
100	A	A	0.0000
101	K	A	-1.7406
102	W	A	-0.1583
103	H	A	-0.3988
104	K	A	-1.9135
105	D	A	-2.0468
106	L	A	0.0000
107	G	A	-0.3334
108	L	A	-0.1834
109	E	A	-1.7686
110	A	A	-0.2879
111	A	A	0.0244
112	A	A	0.0000
113	A	A	0.0660
114	A	A	0.0514
115	I	A	0.0000
116	A	A	0.0353
117	A	A	0.0630
118	A	A	0.0000
119	T	A	-0.0814
120	T	A	0.1775
121	L	A	1.2824
122	A	A	0.2985
123	A	A	0.0315
124	Q	A	0.0000
125	A	A	0.0000
126	A	A	0.0822
127	L	A	0.1896
128	F	A	0.0000
129	R	A	-0.7155
130	A	A	-0.0918
131	T	A	-0.0294
132	A	A	0.0000
133	E	A	-1.6451
134	L	A	0.5551
135	A	A	0.2083
136	L	A	0.0173
137	N	A	-0.7733
138	V	A	-0.2430
139	D	A	-1.7404
140	A	A	-0.5022
141	L	A	0.0000
142	K	A	-1.1532
143	K	A	-1.8028
144	L	A	-0.2022
145	A	A	0.0000
146	D	A	-2.2252
147	E	A	-2.1242
148	L	A	0.0000
149	K	A	-1.3383
150	A	A	-0.3454
151	N	A	-1.3511
152	G	A	-0.7890
153	K	A	-0.9379
154	E	A	-2.1771
155	K	A	-1.2943
156	F	A	0.0000
157	A	A	0.0000
158	D	A	-1.2820
159	F	A	0.0000
160	F	A	0.3421
161	Y	A	0.4744
162	L	A	0.2631
163	L	A	0.0000
164	A	A	0.0000
165	E	A	-1.5485
166	A	A	0.0000
167	V	A	0.0000
168	E	A	-1.8975
169	E	A	-1.6036
170	L	A	0.0000
171	K	A	-0.8021
172	R	A	-2.1321
173	E	A	-1.3000
174	L	A	-0.1324
175	K	A	-1.2746
176	F	A	1.3375
177	K	A	-1.3595