Project name: e76d8a721e08687 [mutate: IH48A]

Chain sequence(s)	A: MSSGNILWGSQNPIVFKNSFGVSNADTGSQDDLSQQNPFAEGYGVLLILLMVIQAIANNKFIEVQKNAERARNTQEKSNEMDEVIAKAAKGDAKTKEEVPEDVIKYMRDNGILIDGMTIDDYMAKYGDHGKLDKGGLQAIKAALDNDANRNTDLMSQGQITIQKMSQELNAVLTQLTGLISKWGEISSMIAQKTYS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	IH48A
Energy difference between WT (input) and mutated protein (by FoldX)	0.518377 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                                                       (00:01:46)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:59)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:43)

• Minimal score value: -3.909
• Maximal score value: 2.0148
• Average score: -1.1904
• Total score value: -233.3183

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	0.8309
2	S	A	-0.1014
3	S	A	-0.6729
4	G	A	-0.7229
5	N	A	-0.8025
6	I	A	0.5720
7	L	A	1.3218
8	W	A	0.6399
9	G	A	-0.1616
10	S	A	-1.0557
11	Q	A	-1.9789
12	N	A	-1.6194
13	P	A	-0.1478
14	I	A	1.2011
15	V	A	2.0148
16	F	A	1.0143
17	K	A	-1.0236
18	N	A	-1.1497
19	S	A	-0.6133
20	F	A	0.1842
21	G	A	0.3128
22	V	A	1.3178
23	S	A	-0.4807
24	N	A	-1.7131
25	A	A	-1.5619
26	D	A	-2.4883
27	T	A	-1.7214
28	G	A	-1.7444
29	S	A	-1.8561
30	Q	A	-2.9984
31	D	A	-3.2381
32	D	A	-2.6271
33	L	A	-0.5852
34	S	A	-1.3616
35	Q	A	-2.6746
36	Q	A	-2.2581
37	N	A	0.0000
38	P	A	-1.1265
39	F	A	-0.3138
40	A	A	-0.9129
41	E	A	-1.7710
42	G	A	-0.4697
43	Y	A	0.0740
44	G	A	-0.0799
45	V	A	1.1915
46	L	A	0.8224
47	L	A	0.0000
48	H	A	0.4142	mutated: IH48A
49	L	A	0.9281
50	L	A	0.0000
51	M	A	1.3829
52	V	A	1.2468
53	I	A	0.0000
54	Q	A	0.1753
55	A	A	0.3216
56	I	A	0.7115
57	A	A	0.0000
58	N	A	-0.2423
59	N	A	-0.7451
60	K	A	-0.9657
61	F	A	0.1095
62	I	A	0.2112
63	E	A	-1.7535
64	V	A	0.0000
65	Q	A	-2.1113
66	K	A	-2.7554
67	N	A	-2.4402
68	A	A	0.0000
69	E	A	-3.7323
70	R	A	-3.2017
71	A	A	0.0000
72	R	A	-3.7590
73	N	A	-2.9608
74	T	A	0.0000
75	Q	A	-3.9090
76	E	A	-3.9024
77	K	A	-3.1410
78	S	A	0.0000
79	N	A	-3.7751
80	E	A	-3.5884
81	M	A	0.0000
82	D	A	-3.4298
83	E	A	-3.4469
84	V	A	0.0000
85	I	A	-2.9045
86	A	A	-2.3044
87	K	A	-3.2489
88	A	A	0.0000
89	A	A	-2.5353
90	K	A	-2.6949
91	G	A	-2.9243
92	D	A	-3.1407
93	A	A	-2.4300
94	K	A	-2.9506
95	T	A	-2.8796
96	K	A	-3.3059
97	E	A	-3.1570
98	E	A	-3.4232
99	V	A	0.0000
100	P	A	-2.4966
101	E	A	-3.0284
102	D	A	-2.8956
103	V	A	0.0000
104	I	A	-2.3845
105	K	A	-3.6397
106	Y	A	-2.5637
107	M	A	0.0000
108	R	A	-3.2744
109	D	A	-3.1707
110	N	A	-1.9852
111	G	A	-1.5048
112	I	A	0.0000
113	L	A	-0.2288
114	I	A	0.0000
115	D	A	-1.6710
116	G	A	-1.0254
117	M	A	-1.0908
118	T	A	-1.1735
119	I	A	0.0000
120	D	A	-2.4355
121	D	A	-2.1914
122	Y	A	0.0000
123	M	A	-1.5567
124	A	A	-1.7842
125	K	A	-1.9713
126	Y	A	-0.7171
127	G	A	-2.2039
128	D	A	-2.9174
129	H	A	-2.5058
130	G	A	-2.5071
131	K	A	-2.9944
132	L	A	0.0000
133	D	A	-3.0023
134	K	A	-2.9651
135	G	A	-1.7013
136	G	A	0.0000
137	L	A	0.0000
138	Q	A	-1.6936
139	A	A	-1.0013
140	I	A	0.0000
141	K	A	-1.6022
142	A	A	-0.9199
143	A	A	-0.8516
144	L	A	0.0000
145	D	A	-2.1904
146	N	A	-2.0710
147	D	A	-2.0599
148	A	A	0.0000
149	N	A	-3.0867
150	R	A	-2.9718
151	N	A	0.0000
152	T	A	-2.0357
153	D	A	-2.0096
154	L	A	-0.6980
155	M	A	-1.4144
156	S	A	-0.6505
157	Q	A	-0.6917
158	G	A	-0.8310
159	Q	A	-1.0317
160	I	A	0.4177
161	T	A	-0.5605
162	I	A	-1.1681
163	Q	A	-2.1650
164	K	A	-2.8661
165	M	A	0.0000
166	S	A	-2.2440
167	Q	A	-3.2219
168	E	A	-3.0470
169	L	A	0.0000
170	N	A	-2.2199
171	A	A	-1.4618
172	V	A	0.0000
173	L	A	-0.2885
174	T	A	-0.4745
175	Q	A	-0.5503
176	L	A	0.0000
177	T	A	0.1242
178	G	A	-0.2419
179	L	A	0.0177
180	I	A	0.5576
181	S	A	-0.7267
182	K	A	-1.4263
183	W	A	-0.4645
184	G	A	-0.8626
185	E	A	-1.6964
186	I	A	-0.3982
187	S	A	-0.0221
188	S	A	-0.8051
189	M	A	-0.1633
190	I	A	0.3133
191	A	A	-0.4473
192	Q	A	-1.1233
193	K	A	-1.4980
194	T	A	-0.3494
195	Y	A	0.4209
196	S	A	-0.4863