Project name: 4AJY_L89H [mutate: LH89V]

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	LH89V
Energy difference between WT (input) and mutated protein (by FoldX)	5.33908 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                                                       (00:01:34)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:39)
[INFO]       CABS:     Running CABS flex simulation                                                (00:02:21)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (00:20:47)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (00:20:48)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (00:20:48)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (00:20:49)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (00:20:49)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (00:20:50)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (00:20:50)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (00:20:51)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (00:20:52)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (00:20:52)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (00:20:53)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (00:20:54)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (00:20:54)
[WARNING]    CABS:     Pymol failed to launch (most likely not present on the system).Couldn't     
                       create a superimposed picture of CABS input and output                      (00:20:56)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:20:56)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:20:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:20:58)

• Minimal score value: -4.4693
• Maximal score value: 2.0961
• Average score: -0.7038
• Total score value: -104.1551

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	-2.9623
61	P	V	-2.0930
62	V	V	0.0000
63	L	V	-0.0789
64	R	V	-0.9707
65	S	V	-0.1121
66	V	V	0.3608
67	N	V	-1.5241
68	S	V	-1.6024
69	R	V	-2.5425
70	E	V	-2.3703
71	P	V	-1.8896
72	S	V	0.0000
73	Q	V	-1.8394
74	V	V	0.0000
75	I	V	-0.2095
76	F	V	0.0000
77	C	V	-0.5392
78	N	V	0.0000
79	R	V	-1.9359
80	S	V	0.0000
81	P	V	-0.7230
82	R	V	-0.0074
83	V	V	0.3699
84	V	V	0.0000
85	L	V	0.7772
86	P	V	0.0000
87	V	V	0.0000
88	W	V	-0.0241
89	H	V	0.0000	mutated: LH89V
90	N	V	-0.4130
91	F	V	0.2335
92	D	V	-1.5981
93	G	V	-1.5952
94	E	V	-1.4249
95	P	V	-0.9258
96	Q	V	-0.3740
97	P	V	-0.1734
98	Y	V	0.7145
99	P	V	0.5776
100	T	V	0.7995
101	L	V	1.1611
102	P	V	0.2365
103	P	V	-0.7058
104	G	V	-1.1093
105	T	V	-0.6748
106	G	V	-1.1806
107	R	V	-1.3319
108	R	V	-2.1687
109	I	V	0.0000
110	H	V	-1.8903
111	S	V	-1.8839
112	Y	V	0.0000
113	R	V	-1.0154
114	G	V	0.2243
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	0.3135
123	G	V	0.2110
124	T	V	-0.7460
125	H	V	-0.7404
126	D	V	-0.9057
127	G	V	-0.1728
128	L	V	0.0000
129	L	V	0.0000
130	V	V	0.0000
131	N	V	-1.8799
132	Q	V	-1.5054
133	T	V	-1.0136
134	E	V	-0.6444
135	L	V	0.1497
136	F	V	0.0000
137	V	V	1.8616
138	P	V	1.3106
139	S	V	0.7668
140	L	V	0.4740
141	N	V	-0.9257
142	V	V	-0.2008
143	D	V	-1.9614
144	G	V	-1.4974
145	Q	V	0.0000
146	P	V	-0.5020
147	I	V	0.0000
148	F	V	1.8334
149	A	V	0.0000
150	N	V	-0.2463
151	I	V	0.0000
152	T	V	-0.8221
153	L	V	0.1322
154	P	V	0.0000
155	V	V	1.9769
156	Y	V	1.0086
157	T	V	0.6563
158	L	V	1.1139
159	K	V	-0.8722
160	E	V	-0.4048
161	R	V	0.4589
162	C	V	0.6075
163	L	V	0.0000
164	Q	V	0.0000
165	V	V	2.0961
166	V	V	1.3891
167	R	V	-0.2639
168	S	V	0.7712
169	L	V	1.6269
170	V	V	-0.1336
171	K	V	-2.5750
172	P	V	-2.7924
173	E	V	-3.6155
174	N	V	-3.0832
175	Y	V	0.0000
176	R	V	-4.4693
177	R	V	-3.5533
178	L	V	-1.3419
179	D	V	-1.9941
180	I	V	-0.4056
181	V	V	0.5925
182	R	V	-1.8628
183	S	V	-1.2687
184	L	V	-1.1582
185	Y	V	-2.3376
186	E	V	-3.1876
187	D	V	-2.8489
188	L	V	0.0000
189	E	V	-3.5236
190	D	V	-3.1001
191	H	V	-2.6663
192	P	V	-2.3380
193	N	V	-2.0881
194	V	V	0.0000
195	Q	V	-2.9727
196	K	V	-3.2882
197	D	V	0.0000
198	L	V	0.0000
199	E	V	-3.7370
200	R	V	-3.7329
201	L	V	-2.3797
202	T	V	0.0000
203	Q	V	-2.3347
204	E	V	-2.8144
205	R	V	-2.1623
206	I	V	0.2084
207	A	V	-0.2091