Project name: ae52e7d9a85f9a6 [mutate: IL1A]

Chain sequence(s)	A: IPEYVDWRQKGAVTPVKNQGSCGSCWAFSAVVTIEGIIKIRTGNLNQYSEQELLDCDRRSYGCNGGYPWSALQLVAQYGIHYRNTYPYEGVQRYCRSREKGPYAAKTDGVRQVQPYNQGALLYSIANQPVSVVLQAAGKDFQLYRGGIFVGPCGNKVDHAVAAVGYGPNYILIKNSWGTGWGENGYIRIKRGTGNSYGVCGLYTSSFYPVKN
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	IL1A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.106258 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:01:07)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:10)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)

• Minimal score value: -3.5508
• Maximal score value: 1.5308
• Average score: -0.6874
• Total score value: -145.7269

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	L	A	1.3027	mutated: IL1A
2	P	A	-0.0370
3	E	A	-1.0782
4	Y	A	0.2450
5	V	A	0.0000
6	D	A	-1.6629
7	W	A	-1.7701
8	R	A	-2.4868
9	Q	A	-2.7732
10	K	A	-2.8437
11	G	A	-1.8029
12	A	A	0.0000
13	V	A	-0.7755
14	T	A	0.0000
15	P	A	-0.3432
16	V	A	-0.4341
17	K	A	-0.8453
18	N	A	-1.5617
19	Q	A	-1.1692
20	G	A	-1.1976
21	S	A	-0.6780
22	C	A	0.0000
23	G	A	-0.7339
24	S	A	0.0000
25	C	A	-0.4290
26	W	A	0.0000
27	A	A	0.0000
28	F	A	0.0000
29	S	A	0.0000
30	A	A	0.0000
31	V	A	0.0000
32	V	A	0.0000
33	T	A	0.0000
34	I	A	0.0000
35	E	A	0.0000
36	G	A	0.0000
37	I	A	0.0000
38	I	A	0.0000
39	K	A	-1.3099
40	I	A	-1.2484
41	R	A	-2.3436
42	T	A	-1.6489
43	G	A	-1.5553
44	N	A	-1.6126
45	L	A	-0.3488
46	N	A	-0.4714
47	Q	A	-0.6797
48	Y	A	0.0000
49	S	A	0.0000
50	E	A	0.0000
51	Q	A	0.0000
52	E	A	0.0000
53	L	A	0.0000
54	L	A	0.0000
55	D	A	0.0000
56	C	A	0.0000
57	D	A	0.0000
58	R	A	-2.3580
59	R	A	-2.3870
60	S	A	0.0000
61	Y	A	-0.1260
62	G	A	0.0000
63	C	A	-0.6680
64	N	A	-1.0525
65	G	A	-0.6088
66	G	A	-0.4169
67	Y	A	0.3547
68	P	A	0.0000
69	W	A	0.1569
70	S	A	0.0000
71	A	A	0.0000
72	L	A	0.0000
73	Q	A	-0.9774
74	L	A	-0.6160
75	V	A	0.0000
76	A	A	-1.4738
77	Q	A	-1.4537
78	Y	A	-0.4538
79	G	A	0.0000
80	I	A	0.0000
81	H	A	0.0000
82	Y	A	-0.1577
83	R	A	-0.9065
84	N	A	-1.3881
85	T	A	-0.8654
86	Y	A	0.0000
87	P	A	-1.1651
88	Y	A	-1.3256
89	E	A	-2.0039
90	G	A	-1.3114
91	V	A	-0.8423
92	Q	A	-1.5619
93	R	A	-1.6752
94	Y	A	-0.0464
95	C	A	-1.0824
96	R	A	-2.2949
97	S	A	0.0000
98	R	A	-3.2295
99	E	A	-3.5508
100	K	A	-2.7637
101	G	A	-1.9588
102	P	A	-0.9173
103	Y	A	-0.2119
104	A	A	-0.0000
105	A	A	0.0000
106	K	A	-1.5730
107	T	A	0.0000
108	D	A	-2.5167
109	G	A	-1.7332
110	V	A	-1.2269
111	R	A	-2.2042
112	Q	A	-2.0748
113	V	A	-1.3149
114	Q	A	-1.7479
115	P	A	-0.7140
116	Y	A	-0.1849
117	N	A	-1.1334
118	Q	A	-0.8054
119	G	A	-0.3869
120	A	A	-0.1988
121	L	A	0.0000
122	L	A	0.0000
123	Y	A	1.2264
124	S	A	0.0000
125	I	A	0.0000
126	A	A	0.1836
127	N	A	-0.7379
128	Q	A	-0.4318
129	P	A	0.0000
130	V	A	0.0000
131	S	A	0.0000
132	V	A	0.0000
133	V	A	0.0000
134	L	A	0.0000
135	Q	A	-1.2522
136	A	A	0.0000
137	A	A	-1.1718
138	G	A	-1.7527
139	K	A	-2.4213
140	D	A	-2.0949
141	F	A	0.0000
142	Q	A	-1.7273
143	L	A	-0.8644
144	Y	A	0.0000
145	R	A	-2.8769
146	G	A	-2.0776
147	G	A	-0.6572
148	I	A	0.7468
149	F	A	0.0000
150	V	A	1.5308
151	G	A	0.3155
152	P	A	-0.2057
153	C	A	-0.6372
154	G	A	-1.0851
155	N	A	-1.9841
156	K	A	-2.4185
157	V	A	-1.3387
158	D	A	-1.5448
159	H	A	0.0000
160	A	A	0.0000
161	V	A	0.0000
162	A	A	0.0000
163	A	A	0.0000
164	V	A	0.0000
165	G	A	0.0000
166	Y	A	0.0000
167	G	A	0.0000
168	P	A	-1.0713
169	N	A	-1.5100
170	Y	A	-0.7199
171	I	A	0.0000
172	L	A	0.0000
173	I	A	0.0000
174	K	A	0.0000
175	N	A	0.0000
176	S	A	0.0000
177	W	A	-0.8455
178	G	A	-1.0695
179	T	A	-1.6298
180	G	A	-1.6263
181	W	A	0.0000
182	G	A	-2.3961
183	E	A	-3.3651
184	N	A	-2.6300
185	G	A	0.0000
186	Y	A	0.0000
187	I	A	0.0000
188	R	A	-0.7584
189	I	A	0.0000
190	K	A	-0.6874
191	R	A	-1.1744
192	G	A	-1.4155
193	T	A	-0.9515
194	G	A	-1.0813
195	N	A	-1.1563
196	S	A	-0.5985
197	Y	A	-0.0032
198	G	A	0.0000
199	V	A	-0.0659
200	C	A	0.0000
201	G	A	0.0000
202	L	A	0.0000
203	Y	A	0.0000
204	T	A	-0.2605
205	S	A	-0.1603
206	S	A	0.0000
207	F	A	-0.7029
208	Y	A	0.0000
209	P	A	0.0000
210	V	A	-1.1782
211	K	A	-1.8437
212	N	A	-2.1011