Project name: Colicin

Chain sequence(s)	A: NLKKAQNNLLNSQIKDAVDATVSFYQTLTEKYGEKYSKMAQELADKSKGKKIGNVNEALAAFEKYKDVLNKKFSKADRDAIFNALASVKYDDWAKHLDQFAKYLKITGHVSFGYDVVSDILKIKDTGDWKPLFLTLEKKAADAGVSYVVALLFSLLAGTTLGIWGIAIVTGILCSYIDKNKLNTINEVLGI
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                                          (00:05:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:32)

• Minimal score value: -3.5617
• Maximal score value: 1.2409
• Average score: -1.1496
• Total score value: -219.5777

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	N	A	-1.6981
2	L	A	-0.8446
3	K	A	-2.8736
4	K	A	-3.1897
5	A	A	-2.0551
6	Q	A	-2.3493
7	N	A	-2.5609
8	N	A	-2.0483
9	L	A	-0.1495
10	L	A	-0.3016
11	N	A	-1.2901
12	S	A	-1.2950
13	Q	A	-1.4642
14	I	A	-0.4059
15	K	A	-2.0810
16	D	A	-2.6797
17	A	A	0.0000
18	V	A	0.2510
19	D	A	-1.4587
20	A	A	-0.8701
21	T	A	0.0772
22	V	A	1.2409
23	S	A	0.2106
24	F	A	0.0000
25	Y	A	-0.4957
26	Q	A	-1.0449
27	T	A	-0.8548
28	L	A	0.0000
29	T	A	-2.5187
30	E	A	-2.6528
31	K	A	-1.9167
32	Y	A	-1.4153
33	G	A	-2.4234
34	E	A	-3.5617
35	K	A	-3.3743
36	Y	A	0.0000
37	S	A	0.0000
38	K	A	-3.3159
39	M	A	0.0000
40	A	A	0.0000
41	Q	A	-2.5342
42	E	A	-2.7481
43	L	A	0.0000
44	A	A	0.0000
45	D	A	-2.5398
46	K	A	-2.5870
47	S	A	0.0000
48	K	A	-2.8405
49	G	A	-2.5387
50	K	A	-2.6262
51	K	A	-2.9938
52	I	A	0.0000
53	G	A	-2.2279
54	N	A	-2.7560
55	V	A	0.0000
56	N	A	-2.6998
57	E	A	-3.1778
58	A	A	0.0000
59	L	A	0.0000
60	A	A	-1.9335
61	A	A	0.0000
62	F	A	0.0000
63	E	A	-2.7221
64	K	A	-2.5627
65	Y	A	-1.7513
66	K	A	-2.1165
67	D	A	-2.9875
68	V	A	-1.3828
69	L	A	0.0000
70	N	A	-2.6425
71	K	A	-2.9098
72	K	A	-2.4828
73	F	A	-1.6296
74	S	A	-2.0547
75	K	A	-2.6265
76	A	A	-1.4226
77	D	A	-1.8381
78	R	A	-1.8861
79	D	A	-1.6466
80	A	A	-1.0843
81	I	A	-0.4558
82	F	A	-0.7184
83	N	A	-1.0708
84	A	A	-0.5748
85	L	A	0.0000
86	A	A	-0.4846
87	S	A	-0.7339
88	V	A	-1.1580
89	K	A	-2.3836
90	Y	A	-1.5365
91	D	A	-2.9234
92	D	A	-3.0277
93	W	A	0.0000
94	A	A	-2.3873
95	K	A	-3.4887
96	H	A	-2.3538
97	L	A	0.0000
98	D	A	-3.1594
99	Q	A	-2.9140
100	F	A	0.0000
101	A	A	0.0000
102	K	A	-2.2047
103	Y	A	-1.1912
104	L	A	0.0000
105	K	A	-2.1550
106	I	A	-1.8148
107	T	A	-1.2448
108	G	A	-1.4471
109	H	A	-1.3684
110	V	A	-0.9150
111	S	A	-0.6046
112	F	A	0.2354
113	G	A	0.1816
114	Y	A	0.5545
115	D	A	-0.7934
116	V	A	0.0000
117	V	A	0.0000
118	S	A	-0.2159
119	D	A	0.0000
120	I	A	-0.6648
121	L	A	-0.7088
122	K	A	-2.3314
123	I	A	0.0000
124	K	A	-3.0775
125	D	A	-3.2392
126	T	A	-2.3674
127	G	A	-2.3575
128	D	A	-2.6923
129	W	A	-1.6324
130	K	A	-1.6634
131	P	A	-1.0480
132	L	A	0.0000
133	F	A	0.0000
134	L	A	-0.6116
135	T	A	0.0000
136	L	A	0.0000
137	E	A	-1.9356
138	K	A	-2.2132
139	K	A	-1.6865
140	A	A	0.0000
141	A	A	-1.9013
142	D	A	-2.4523
143	A	A	-1.8924
144	G	A	0.0000
145	V	A	0.0000
146	S	A	0.0000
147	Y	A	0.0000
148	V	A	0.0000
149	V	A	0.0000
150	A	A	0.0000
151	L	A	0.0000
152	L	A	0.0000
153	F	A	0.0000
154	S	A	0.0000
155	L	A	0.0000
156	L	A	0.0000
157	A	A	0.0000
158	G	A	-1.1499
159	T	A	0.0000
160	T	A	-0.1894
161	L	A	0.0000
162	G	A	-0.1085
163	I	A	0.7923
164	W	A	0.0000
165	G	A	0.0000
166	I	A	0.0000
167	A	A	0.0000
168	I	A	0.0000
169	V	A	0.0000
170	T	A	0.0000
171	G	A	0.0000
172	I	A	0.0000
173	L	A	0.0000
174	C	A	0.0000
175	S	A	0.0000
176	Y	A	0.0000
177	I	A	0.0000
178	D	A	-1.6535
179	K	A	-2.5201
180	N	A	-2.4647
181	K	A	-1.9048
182	L	A	-1.8967
183	N	A	-2.1811
184	T	A	-1.7298
185	I	A	0.0000
186	N	A	-1.2793
187	E	A	-2.2060
188	V	A	-1.7154
189	L	A	-0.4787
190	G	A	-0.6033
191	I	A	-0.0994