Project name: 203c573304088d7 [mutate: FA19A]

Chain sequence(s)	A: AKCVSYGVMENKPRETKTFWGLHNSRTTIAIIDTGVDTDHPDLAANIAFGADYVDTDGNGHGTQVAGTIAGVAPSSALYAVKVLDSTGSGTYSTIINGIEWATTNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYTGNRYVSLNGTCMATPHVSGAAALILSKHPTWTNAQVRDRLESTATYLGSSFYYGKGLINVEAAAQ
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	FA19A
Energy difference between WT (input) and mutated protein (by FoldX)	0.52912 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                                                       (00:00:30)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:34)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:03)

• Minimal score value: -3.6675
• Maximal score value: 1.6308
• Average score: -0.5839
• Total score value: -151.2302

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	A	A	-0.8000
2	K	A	-1.5312
3	C	A	-0.1128
4	V	A	0.3717
5	S	A	0.3110
6	Y	A	0.5796
7	G	A	-0.1572
8	V	A	0.1486
9	M	A	-1.4356
10	E	A	-2.8946
11	N	A	-3.1241
12	K	A	-3.6675
13	P	A	-2.9053
14	R	A	-3.5700
15	E	A	-3.4700
16	T	A	-2.3164
17	K	A	-2.5119
18	T	A	-1.0849
19	A	A	-0.2801	mutated: FA19A
20	W	A	0.1654
21	G	A	-0.2646
22	L	A	-0.6127
23	H	A	-1.8869
24	N	A	-2.2823
25	S	A	-2.0177
26	R	A	-2.4887
27	T	A	0.0000
28	T	A	-0.8190
29	I	A	0.0000
30	A	A	0.0000
31	I	A	0.0000
32	I	A	0.0000
33	D	A	0.0000
34	T	A	0.0000
35	G	A	0.0000
36	V	A	0.0000
37	D	A	-1.4011
38	T	A	-1.1565
39	D	A	-2.3987
40	H	A	0.0000
41	P	A	-1.8698
42	D	A	-1.8338
43	L	A	0.0000
44	A	A	-0.6741
45	A	A	-0.3975
46	N	A	0.0000
47	I	A	0.4180
48	A	A	0.8968
49	F	A	1.6308
50	G	A	0.5670
51	A	A	-0.3392
52	D	A	-1.0836
53	Y	A	0.1387
54	V	A	1.0452
55	D	A	-0.0009
56	T	A	-0.3458
57	D	A	0.0000
58	G	A	-0.9947
59	N	A	-1.0570
60	G	A	0.0000
61	H	A	-0.3367
62	G	A	0.0000
63	T	A	0.0000
64	Q	A	0.0000
65	V	A	0.0000
66	A	A	0.0000
67	G	A	0.0000
68	T	A	0.0000
69	I	A	0.0000
70	A	A	0.0000
71	G	A	-0.0434
72	V	A	0.3077
73	A	A	0.0000
74	P	A	-0.4381
75	S	A	-0.6108
76	S	A	0.0000
77	A	A	0.0000
78	L	A	0.0000
79	Y	A	0.5586
80	A	A	0.0000
81	V	A	0.0000
82	K	A	-0.6445
83	V	A	0.0000
84	L	A	0.0000
85	D	A	-1.6934
86	S	A	-1.2911
87	T	A	-0.9406
88	G	A	-1.0385
89	S	A	-0.9141
90	G	A	-0.8371
91	T	A	-0.3711
92	Y	A	-0.0461
93	S	A	-0.3847
94	T	A	-0.7135
95	I	A	0.0000
96	I	A	-1.0525
97	N	A	-1.7181
98	G	A	0.0000
99	I	A	0.0000
100	E	A	-2.0625
101	W	A	-1.2804
102	A	A	0.0000
103	T	A	0.0000
104	T	A	-1.3567
105	N	A	-1.5703
106	G	A	-1.5934
107	M	A	0.0000
108	H	A	-1.1679
109	V	A	0.0000
110	A	A	0.0000
111	N	A	0.0000
112	L	A	0.0000
113	S	A	0.0000
114	L	A	-0.2652
115	G	A	-0.7939
116	S	A	-0.5526
117	P	A	-0.7162
118	S	A	-0.4281
119	P	A	-0.7712
120	S	A	-0.4992
121	A	A	-0.6853
122	T	A	-0.7756
123	L	A	0.0000
124	E	A	-1.9014
125	Q	A	-1.8348
126	A	A	0.0000
127	V	A	0.0000
128	N	A	-1.5593
129	S	A	-1.6085
130	A	A	0.0000
131	T	A	-1.3315
132	S	A	-1.4294
133	R	A	-2.3137
134	G	A	-1.4524
135	V	A	0.0000
136	L	A	0.0000
137	V	A	0.0000
138	V	A	0.0000
139	A	A	0.0000
140	A	A	0.0000
141	S	A	0.0000
142	G	A	-0.8633
143	N	A	-1.2746
144	S	A	-0.7669
145	G	A	-0.5226
146	A	A	-0.4817
147	G	A	-0.3031
148	S	A	-0.7670
149	I	A	0.0000
150	S	A	0.0000
151	Y	A	-0.9857
152	P	A	0.0000
153	A	A	0.0000
154	R	A	-2.2825
155	Y	A	0.0000
156	A	A	-1.0421
157	N	A	-1.3439
158	A	A	0.0000
159	M	A	0.0000
160	A	A	0.0000
161	V	A	0.0000
162	G	A	0.0000
163	A	A	0.0000
164	T	A	0.0000
165	D	A	-2.0578
166	Q	A	-2.1798
167	N	A	-2.5282
168	N	A	-2.2320
169	N	A	-2.2274
170	R	A	-1.2093
171	A	A	0.0000
172	S	A	-0.4886
173	F	A	-0.4088
174	S	A	0.0000
175	Q	A	0.0000
176	Y	A	0.1788
177	G	A	0.0000
178	A	A	-0.1669
179	G	A	-0.7596
180	L	A	0.0000
181	D	A	-0.6325
182	I	A	0.0000
183	V	A	0.0000
184	A	A	0.0000
185	P	A	-0.7148
186	G	A	0.0000
187	V	A	-1.0603
188	N	A	-1.5492
189	V	A	0.0000
190	Q	A	-0.4175
191	S	A	0.0000
192	T	A	0.0000
193	Y	A	-0.6577
194	T	A	-1.3321
195	G	A	-1.8343
196	N	A	-2.7160
197	R	A	-1.9456
198	Y	A	-0.1425
199	V	A	0.1533
200	S	A	-0.4681
201	L	A	-0.5590
202	N	A	-1.5376
203	G	A	0.0000
204	T	A	0.0000
205	C	A	-0.3149
206	M	A	0.0000
207	A	A	0.0000
208	T	A	0.0000
209	P	A	0.0000
210	H	A	0.0000
211	V	A	0.0000
212	S	A	0.0000
213	G	A	0.0000
214	A	A	0.0000
215	A	A	0.0000
216	A	A	0.0000
217	L	A	-0.6890
218	I	A	0.0000
219	L	A	0.0000
220	S	A	-1.1914
221	K	A	-1.3296
222	H	A	-0.8067
223	P	A	-0.9837
224	T	A	-0.3403
225	W	A	-0.3168
226	T	A	-0.8866
227	N	A	-1.1739
228	A	A	-1.1882
229	Q	A	-1.5719
230	V	A	0.0000
231	R	A	-1.6797
232	D	A	-2.5210
233	R	A	-1.8425
234	L	A	0.0000
235	E	A	0.0000
236	S	A	-1.0400
237	T	A	-0.8780
238	A	A	0.0000
239	T	A	0.4525
240	Y	A	1.0712
241	L	A	0.3987
242	G	A	-0.0142
243	S	A	0.1645
244	S	A	0.2007
245	F	A	0.8862
246	Y	A	0.6129
247	Y	A	0.2809
248	G	A	0.0000
249	K	A	-0.6608
250	G	A	0.0000
251	L	A	-0.0043
252	I	A	0.0000
253	N	A	-0.4686
254	V	A	-0.8123
255	E	A	-2.1570
256	A	A	-1.3933
257	A	A	0.0000
258	A	A	-1.4316
259	Q	A	-1.8037