Project name: 4AJY_L184P [mutate: LP184V]

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	LP184V
Energy difference between WT (input) and mutated protein (by FoldX)	3.27122 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                                                       (00:01:39)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:52)
[INFO]       CABS:     Running CABS flex simulation                                                (00:02:39)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (00:25:44)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (00:25:45)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (00:25:46)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (00:25:46)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (00:25:47)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (00:25:48)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (00:25:49)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (00:25:49)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (00:25:50)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (00:25:50)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (00:25:51)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (00:25:52)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (00:25:53)
[WARNING]    CABS:     Pymol failed to launch (most likely not present on the system).Couldn't     
                       create a superimposed picture of CABS input and output                      (00:26:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:26:00)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:26:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:26:01)

• Minimal score value: -3.9314
• Maximal score value: 2.4009
• Average score: -0.5586
• Total score value: -82.6701

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	-2.3583
61	P	V	-1.3233
62	V	V	0.0405
63	L	V	1.2334
64	R	V	0.3641
65	S	V	0.4457
66	V	V	0.4892
67	N	V	-0.5696
68	S	V	-1.4722
69	R	V	-2.4645
70	E	V	-2.0981
71	P	V	-1.6271
72	S	V	0.0000
73	Q	V	-1.5591
74	V	V	0.0000
75	I	V	-0.5457
76	F	V	0.0000
77	C	V	-1.0767
78	N	V	0.0000
79	R	V	-2.5027
80	S	V	-1.4623
81	P	V	0.0000
82	R	V	-2.0784
83	V	V	-0.8000
84	V	V	0.0000
85	L	V	0.0000
86	P	V	0.0000
87	V	V	0.0000
88	W	V	0.0000
89	L	V	0.2210
90	N	V	0.3599
91	F	V	1.4317
92	D	V	-0.5074
93	G	V	-0.8583
94	E	V	-1.1081
95	P	V	-0.7140
96	Q	V	-0.9383
97	P	V	-0.5168
98	Y	V	-0.0749
99	P	V	-0.0976
100	T	V	-0.1499
101	L	V	0.0000
102	P	V	-1.1306
103	P	V	-1.5810
104	G	V	-1.6826
105	T	V	-1.5268
106	G	V	-1.9946
107	R	V	-2.7458
108	R	V	-2.7078
109	I	V	0.0000
110	H	V	-1.8707
111	S	V	0.0000
112	Y	V	-0.9674
113	R	V	-0.9785
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	-0.1811
121	D	V	0.0000
122	A	V	-0.6116
123	G	V	-0.5393
124	T	V	-0.2175
125	H	V	-0.7566
126	D	V	0.0000
127	G	V	0.3859
128	L	V	0.0000
129	L	V	1.2612
130	V	V	0.0000
131	N	V	-1.4513
132	Q	V	-1.6020
133	T	V	-0.8896
134	E	V	0.0000
135	L	V	0.0000
136	F	V	0.0000
137	V	V	0.3932
138	P	V	0.0000
139	S	V	0.0000
140	L	V	1.0843
141	N	V	-0.4308
142	V	V	0.2724
143	D	V	-1.8829
144	G	V	-1.7336
145	Q	V	-1.1670
146	P	V	-0.2494
147	I	V	0.9294
148	F	V	1.5509
149	A	V	0.0000
150	N	V	-0.7295
151	I	V	0.0000
152	T	V	-0.2623
153	L	V	0.0000
154	P	V	0.9315
155	V	V	2.4009
156	Y	V	2.0366
157	T	V	1.2529
158	L	V	1.4192
159	K	V	-0.3156
160	E	V	0.0000
161	R	V	0.7515
162	C	V	0.9167
163	L	V	0.7837
164	Q	V	0.0000
165	V	V	1.1172
166	V	V	1.1059
167	R	V	0.0000
168	S	V	0.7037
169	L	V	1.3724
170	V	V	-0.3006
171	K	V	-2.3214
172	P	V	-2.4960
173	E	V	-3.7208
174	N	V	-3.0024
175	Y	V	0.0000
176	R	V	-3.9314
177	R	V	-3.4100
178	L	V	-1.2173
179	D	V	-1.7018
180	I	V	-0.2551
181	V	V	0.5880
182	R	V	-1.5310
183	S	V	-0.9049
184	P	V	0.0000	mutated: LP184V
185	Y	V	-1.3299
186	E	V	-2.4250
187	D	V	-1.6360
188	L	V	0.0000
189	E	V	-2.2586
190	D	V	0.0000
191	H	V	-1.9964
192	P	V	0.0000
193	N	V	-2.1107
194	V	V	-1.2851
195	Q	V	-2.1044
196	K	V	-2.6150
197	D	V	0.0000
198	L	V	0.0000
199	E	V	-2.4696
200	R	V	-2.0630
201	L	V	0.0000
202	T	V	0.0000
203	Q	V	-1.9140
204	E	V	-1.5254
205	R	V	-1.4479
206	I	V	0.4937
207	A	V	0.0761