Project name: B93tp [mutate: AA2A]

Chain sequence(s)	A: MARESEFRLTKAQREEVSKLSRSVKAKTTRLLKNYGQDFTAYISPKSPDDFKSLNEFNAFKKRAENFTDRSNRDFQFVQNQYGVVISKSELDEILRDTKKAQETAEKILDKFNDVEVISGGKSTGFTVGENKELLAKPDKGFGRIEDFDFESVRTQEGLDRFAARAKNRSKEAYYEESLRRLQDNFIRSVEGTFNSDADDVVEKLRNLPADDFYELFSIYDEISFENFDSENALGMASESILERVRMYVNAYFDGKSDMSLKGF
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	AA2A
Energy difference between WT (input) and mutated protein (by FoldX)	0.0 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:03:33)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:36)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:47)

• Minimal score value: -4.1717
• Maximal score value: 1.0873
• Average score: -1.6068
• Total score value: -424.1955

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	0.3565
2	A	A	-0.8356	mutated: AA2A
3	R	A	-2.7637
4	E	A	-3.0971
5	S	A	-2.6448
6	E	A	-3.2462
7	F	A	-2.1083
8	R	A	-3.0757
9	L	A	0.0000
10	T	A	-1.8058
11	K	A	-2.7440
12	A	A	-1.8965
13	Q	A	-2.2631
14	R	A	-3.1060
15	E	A	-3.4383
16	E	A	-3.0957
17	V	A	0.0000
18	S	A	-2.6324
19	K	A	-3.2437
20	L	A	0.0000
21	S	A	0.0000
22	R	A	-3.2828
23	S	A	-2.3207
24	V	A	0.0000
25	K	A	-2.8315
26	A	A	-1.9362
27	K	A	-1.6899
28	T	A	0.0000
29	T	A	-2.1296
30	R	A	-3.0087
31	L	A	0.0000
32	L	A	-1.7899
33	K	A	-2.7220
34	N	A	-1.8617
35	Y	A	-1.1692
36	G	A	-1.5102
37	Q	A	-1.5468
38	D	A	-1.9604
39	F	A	-0.5132
40	T	A	-0.3924
41	A	A	0.2009
42	Y	A	0.5245
43	I	A	0.0000
44	S	A	-0.5284
45	P	A	-1.7047
46	K	A	-2.1818
47	S	A	-1.8450
48	P	A	-2.9798
49	D	A	-3.4725
50	D	A	-3.6217
51	F	A	0.0000
52	K	A	-3.1132
53	S	A	-1.7245
54	L	A	-0.4505
55	N	A	-1.6849
56	E	A	-2.0421
57	F	A	0.0000
58	N	A	-1.9814
59	A	A	-1.9520
60	F	A	0.0000
61	K	A	-3.0701
62	K	A	-3.7337
63	R	A	-3.5750
64	A	A	0.0000
65	E	A	-3.9709
66	N	A	-3.6050
67	F	A	0.0000
68	T	A	0.0000
69	D	A	-3.2104
70	R	A	-3.0403
71	S	A	-2.1163
72	N	A	-2.6103
73	R	A	-2.7578
74	D	A	-2.5476
75	F	A	-1.7517
76	Q	A	-1.7663
77	F	A	-0.6452
78	V	A	0.0019
79	Q	A	-0.6970
80	N	A	0.0000
81	Q	A	-1.5104
82	Y	A	-0.6778
83	G	A	-0.8646
84	V	A	0.0000
85	V	A	-0.3291
86	I	A	0.0000
87	S	A	0.0000
88	K	A	-1.9799
89	S	A	-2.4438
90	E	A	-2.8844
91	L	A	-1.7156
92	D	A	-2.1224
93	E	A	-3.3719
94	I	A	0.0000
95	L	A	-2.1550
96	R	A	-3.2781
97	D	A	-3.2447
98	T	A	0.0000
99	K	A	-3.2995
100	K	A	-3.1622
101	A	A	0.0000
102	Q	A	-3.3829
103	E	A	-3.4750
104	T	A	0.0000
105	A	A	0.0000
106	E	A	-3.6291
107	K	A	-3.5166
108	I	A	-2.6204
109	L	A	0.0000
110	D	A	-3.5497
111	K	A	-3.3417
112	F	A	0.0000
113	N	A	-2.6833
114	D	A	-2.8535
115	V	A	-1.8554
116	E	A	-1.9821
117	V	A	0.0000
118	I	A	-1.0068
119	S	A	-1.3446
120	G	A	-1.1639
121	G	A	-1.2527
122	K	A	-2.0861
123	S	A	-1.3058
124	T	A	-0.8756
125	G	A	-0.7256
126	F	A	-0.1054
127	T	A	-1.3587
128	V	A	0.0000
129	G	A	-2.0850
130	E	A	-1.6841
131	N	A	-0.8593
132	K	A	-1.2998
133	E	A	-1.6129
134	L	A	0.7002
135	L	A	0.6849
136	A	A	-0.4150
137	K	A	-1.3170
138	P	A	-1.6189
139	D	A	0.0000
140	K	A	-1.2641
141	G	A	-1.1201
142	F	A	0.0000
143	G	A	-1.7200
144	R	A	-2.9282
145	I	A	-2.4101
146	E	A	-3.3904
147	D	A	-3.2758
148	F	A	-2.2350
149	D	A	-2.6141
150	F	A	0.0000
151	E	A	-2.3208
152	S	A	-1.7171
153	V	A	-1.9048
154	R	A	-2.4072
155	T	A	-2.0597
156	Q	A	-2.7813
157	E	A	-3.6179
158	G	A	-2.7795
159	L	A	0.0000
160	D	A	-3.5827
161	R	A	-3.4815
162	F	A	-2.3061
163	A	A	-2.5267
164	A	A	-2.3072
165	R	A	-2.6377
166	A	A	0.0000
167	K	A	-3.2916
168	N	A	-2.3975
169	R	A	-2.4275
170	S	A	-2.8935
171	K	A	-2.5472
172	E	A	-2.5206
173	A	A	-1.9623
174	Y	A	-1.8484
175	Y	A	0.0000
176	E	A	-3.7063
177	E	A	-3.5926
178	S	A	-2.6659
179	L	A	0.0000
180	R	A	-4.1717
181	R	A	-4.0158
182	L	A	0.0000
183	Q	A	0.0000
184	D	A	-3.8479
185	N	A	-2.7968
186	F	A	0.0000
187	I	A	0.0000
188	R	A	-3.2362
189	S	A	-2.2643
190	V	A	0.0000
191	E	A	-3.2519
192	G	A	-2.1629
193	T	A	-1.7029
194	F	A	-1.8415
195	N	A	-2.9699
196	S	A	-2.6393
197	D	A	-3.2722
198	A	A	0.0000
199	D	A	-3.7429
200	D	A	-2.7030
201	V	A	0.0000
202	V	A	0.0000
203	E	A	-3.7246
204	K	A	-2.7517
205	L	A	0.0000
206	R	A	-3.7001
207	N	A	-2.6651
208	L	A	0.0000
209	P	A	-1.2625
210	A	A	-2.5000
211	D	A	-1.6562
212	D	A	0.0000
213	F	A	0.0000
214	Y	A	0.0000
215	E	A	0.0000
216	L	A	0.0000
217	F	A	0.0000
218	S	A	-0.4906
219	I	A	0.0000
220	Y	A	-0.9118
221	D	A	-1.3590
222	E	A	-1.1816
223	I	A	0.0000
224	S	A	0.0000
225	F	A	-1.3183
226	E	A	-2.4624
227	N	A	-1.6396
228	F	A	0.0000
229	D	A	-3.0982
230	S	A	-2.5632
231	E	A	-2.7251
232	N	A	-2.0757
233	A	A	-0.9438
234	L	A	0.5870
235	G	A	0.1751
236	M	A	0.5376
237	A	A	-0.0171
238	S	A	0.0000
239	E	A	-1.9380
240	S	A	-1.3808
241	I	A	-1.1088
242	L	A	0.0000
243	E	A	-2.2149
244	R	A	-1.7697
245	V	A	0.0000
246	R	A	-1.0565
247	M	A	-0.3503
248	Y	A	0.0000
249	V	A	0.0000
250	N	A	-0.7815
251	A	A	-1.2111
252	Y	A	-0.7939
253	F	A	-0.2263
254	D	A	-1.9580
255	G	A	-2.1834
256	K	A	-2.7078
257	S	A	-2.1813
258	D	A	-2.4016
259	M	A	0.0000
260	S	A	-1.2950
261	L	A	-1.2226
262	K	A	-1.7426
263	G	A	-0.5316
264	F	A	1.0873