Project name: 4AJY_P95Q [mutate: PQ95V]

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	PQ95V
Energy difference between WT (input) and mutated protein (by FoldX)	1.94859 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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 V 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                                                       (00:01:40)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:44)
[INFO]       CABS:     Running CABS flex simulation                                                (00:02:30)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (00:29:09)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (00:29:09)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (00:29:10)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (00:29:11)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (00:29:11)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (00:29:12)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (00:29:13)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (00:29:13)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (00:29:14)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (00:29:15)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (00:29:15)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (00:29:16)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (00:29:17)
[WARNING]    CABS:     Pymol failed to launch (most likely not present on the system).Couldn't     
                       create a superimposed picture of CABS input and output                      (00:29:18)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:29:18)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:29:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:29:20)

• Minimal score value: -4.5449
• Maximal score value: 2.2191
• Average score: -0.7117
• Total score value: -105.3331

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	-1.3844
61	P	V	0.0278
62	V	V	0.6608
63	L	V	1.4418
64	R	V	0.8836
65	S	V	0.9070
66	V	V	1.4636
67	N	V	0.0000
68	S	V	-1.4598
69	R	V	-3.2268
70	E	V	-3.2818
71	P	V	-2.4285
72	S	V	0.0000
73	Q	V	-1.6040
74	V	V	0.0000
75	I	V	-0.1504
76	F	V	0.0000
77	C	V	-0.6196
78	N	V	0.0000
79	R	V	-2.4271
80	S	V	-1.5925
81	P	V	0.0000
82	R	V	-2.1576
83	V	V	-0.9191
84	V	V	0.0000
85	L	V	0.1583
86	P	V	0.0000
87	V	V	-0.1422
88	W	V	0.0000
89	L	V	-0.2823
90	N	V	-0.7458
91	F	V	0.7080
92	D	V	-1.4068
93	G	V	-1.6381
94	E	V	-2.7731
95	Q	V	-2.3260	mutated: PQ95V
96	Q	V	-1.8923
97	P	V	-0.9319
98	Y	V	-0.4255
99	P	V	-0.1838
100	T	V	-0.1709
101	L	V	-0.3278
102	P	V	-1.0528
103	P	V	-1.6031
104	G	V	-1.5122
105	T	V	-1.0884
106	G	V	-1.1133
107	R	V	-1.3967
108	R	V	-2.1788
109	I	V	0.0000
110	H	V	-1.7293
111	S	V	0.0000
112	Y	V	-1.8692
113	R	V	-2.0319
114	G	V	0.0000
115	H	V	0.0000
116	L	V	0.6402
117	W	V	0.0000
118	L	V	0.0000
119	F	V	0.0000
120	R	V	-0.1269
121	D	V	0.0000
122	A	V	-0.4793
123	G	V	-0.5246
124	T	V	0.0000
125	H	V	-0.5614
126	D	V	0.0000
127	G	V	0.0000
128	L	V	0.0000
129	L	V	0.0252
130	V	V	0.0000
131	N	V	-1.2833
132	Q	V	-1.2126
133	T	V	-0.3795
134	E	V	0.0000
135	L	V	0.3400
136	F	V	0.2010
137	V	V	0.5598
138	P	V	0.3337
139	S	V	-0.5702
140	L	V	-0.4088
141	N	V	-1.7957
142	V	V	-1.0626
143	D	V	-2.0273
144	G	V	-1.6727
145	Q	V	-1.0227
146	P	V	-0.3959
147	I	V	0.7916
148	F	V	1.4017
149	A	V	0.0000
150	N	V	-0.7554
151	I	V	0.0000
152	T	V	0.0000
153	L	V	0.0444
154	P	V	0.8758
155	V	V	2.2191
156	Y	V	1.3378
157	T	V	0.7030
158	L	V	1.1528
159	K	V	-0.5478
160	E	V	0.0000
161	R	V	0.5512
162	C	V	0.8298
163	L	V	0.0000
164	Q	V	0.0000
165	V	V	1.7968
166	V	V	1.6417
167	R	V	0.0000
168	S	V	0.9728
169	L	V	1.8224
170	V	V	0.6307
171	K	V	-2.3412
172	P	V	-2.5445
173	E	V	-3.8122
174	N	V	-3.1340
175	Y	V	0.0000
176	R	V	-4.5449
177	R	V	-3.4380
178	L	V	-1.1703
179	D	V	-2.0454
180	I	V	-0.4820
181	V	V	0.7165
182	R	V	-1.7919
183	S	V	-1.0208
184	L	V	-0.4264
185	Y	V	-1.8941
186	E	V	-3.1045
187	D	V	-2.0057
188	L	V	0.0000
189	E	V	-3.3044
190	D	V	-2.3435
191	H	V	0.0000
192	P	V	-1.4213
193	N	V	-1.6721
194	V	V	-1.1134
195	Q	V	-2.1732
196	K	V	-3.1557
197	D	V	0.0000
198	L	V	-1.6658
199	E	V	-3.1958
200	R	V	-2.7972
201	L	V	-1.9328
202	T	V	-1.8230
203	Q	V	-2.1149
204	E	V	-2.1113
205	R	V	-1.6921
206	I	V	0.3116
207	A	V	-0.3107