Project name: 4AJY_S65W [mutate: SW65V]

Chain sequence(s)	V: RPVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIA
Selected Chain(s)	V
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	Yes
Automated mutations	No
Mutated residues	SW65V
Energy difference between WT (input) and mutated protein (by FoldX)	75.7857 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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 V 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                                                       (00:01:37)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:45)
[INFO]       CABS:     Running CABS flex simulation                                                (00:02:42)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (00:21:09)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (00:21:10)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (00:21:10)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (00:21:11)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (00:21:12)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (00:21:12)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (00:21:13)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (00:21:14)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (00:21:14)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (00:21:15)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (00:21:16)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (00:21:16)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (00:21:17)
[WARNING]    CABS:     Pymol failed to launch (most likely not present on the system).Couldn't     
                       create a superimposed picture of CABS input and output                      (00:21:18)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:21:19)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:21:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:21:20)

• Minimal score value: -4.0789
• Maximal score value: 1.8296
• Average score: -0.7151
• Total score value: -105.8372

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
60	R	V	-2.4125
61	P	V	-1.6653
62	V	V	0.0000
63	L	V	-0.6249
64	R	V	-1.1870
65	W	V	-0.0132	mutated: SW65V
66	V	V	1.1754
67	N	V	-0.4385
68	S	V	-1.4609
69	R	V	-2.6989
70	E	V	-2.8002
71	P	V	-2.2959
72	S	V	0.0000
73	Q	V	-0.9480
74	V	V	0.0000
75	I	V	-0.6964
76	F	V	0.0000
77	C	V	-0.6143
78	N	V	-1.2085
79	R	V	-0.9991
80	S	V	-0.8353
81	P	V	-0.7763
82	R	V	-0.6745
83	V	V	0.0940
84	V	V	0.0000
85	L	V	0.5197
86	P	V	0.0000
87	V	V	0.0000
88	W	V	0.2973
89	L	V	-0.2089
90	N	V	0.0000
91	F	V	0.6195
92	D	V	-1.0066
93	G	V	-0.9292
94	E	V	-0.8581
95	P	V	-0.7129
96	Q	V	-0.6043
97	P	V	-0.1796
98	Y	V	0.6133
99	P	V	0.2291
100	T	V	0.0644
101	L	V	0.0000
102	P	V	-0.6701
103	P	V	0.0000
104	G	V	-1.0755
105	T	V	-1.3508
106	G	V	-1.5504
107	R	V	-2.4794
108	R	V	-2.5144
109	I	V	-1.3937
110	H	V	-1.4311
111	S	V	0.0000
112	Y	V	-1.7241
113	R	V	-2.1703
114	G	V	0.0000
115	H	V	0.0000
116	L	V	0.0000
117	W	V	0.0000
118	L	V	0.0000
119	F	V	0.0000
120	R	V	0.0000
121	D	V	0.0000
122	A	V	-0.2167
123	G	V	-0.1307
124	T	V	0.0000
125	H	V	-0.0849
126	D	V	0.0000
127	G	V	0.0000
128	L	V	0.0000
129	L	V	0.0000
130	V	V	0.0000
131	N	V	-0.8851
132	Q	V	-1.3052
133	T	V	-0.9695
134	E	V	-0.6952
135	L	V	0.0000
136	F	V	0.0000
137	V	V	0.5790
138	P	V	0.0000
139	S	V	-0.4468
140	L	V	-0.3753
141	N	V	-1.7363
142	V	V	-1.4711
143	D	V	-2.3581
144	G	V	-1.7315
145	Q	V	-0.9565
146	P	V	-0.3977
147	I	V	0.9466
148	F	V	1.5841
149	A	V	0.0000
150	N	V	-0.0927
151	I	V	0.0000
152	T	V	-0.3720
153	L	V	0.0000
154	P	V	0.8329
155	V	V	1.8296
156	Y	V	1.1253
157	T	V	0.6440
158	L	V	0.8972
159	K	V	-0.9594
160	E	V	-0.4707
161	R	V	0.0915
162	C	V	0.3241
163	L	V	0.0000
164	Q	V	0.0000
165	V	V	1.0675
166	V	V	1.0953
167	R	V	-0.2197
168	S	V	0.5193
169	L	V	1.2782
170	V	V	0.0000
171	K	V	-2.6563
172	P	V	-2.7061
173	E	V	-3.7368
174	N	V	-2.8081
175	Y	V	0.0000
176	R	V	-4.0789
177	R	V	-3.4758
178	L	V	-1.5337
179	D	V	-2.0453
180	I	V	-0.6090
181	V	V	0.3674
182	R	V	-1.6271
183	S	V	-1.0576
184	L	V	-0.9370
185	Y	V	-1.8844
186	E	V	-2.4294
187	D	V	-2.4010
188	L	V	0.0000
189	E	V	-3.5430
190	D	V	-3.1621
191	H	V	0.0000
192	P	V	0.0000
193	N	V	-2.3010
194	V	V	0.0000
195	Q	V	-2.6899
196	K	V	-3.1958
197	D	V	0.0000
198	L	V	0.0000
199	E	V	-3.9130
200	R	V	-3.1356
201	L	V	0.0000
202	T	V	0.0000
203	Q	V	-2.8185
204	E	V	-2.8913
205	R	V	-2.0073
206	I	V	-0.0212
207	A	V	0.1175