Project name: ec7d09327379408

Chain sequence(s)	D: PCPPGTYIAHLNGLSKCLQQMCDPAMGLRASRNSRTENAVC
Selected Chain(s)	D
Distance of aggregation	10 Å
FoldX usage	No
Dynamic mode	Yes
Automated mutations	No

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 D chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (00:04:23)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (00:04:23)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (00:04:24)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (00:04:24)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (00:04:24)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (00:04:24)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (00:04:24)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (00:04:24)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (00:04:25)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (00:04:25)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (00:04:25)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (00:04:25)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (00:04:25)
[WARNING]    CABS:     Pymol failed to launch (most likely not present on the system).Couldn't     
                       create a superimposed picture of CABS input and output                      (00:04:26)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:26)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:04:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:27)

• Minimal score value: -2.0077
• Maximal score value: 2.1138
• Average score: 0.0785
• Total score value: 3.2165

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
77	P	D	-0.0731
78	C	D	0.5919
79	P	D	0.1657
80	P	D	0.0752
81	G	D	0.0000
82	T	D	0.0000
83	Y	D	1.5282
84	I	D	2.1138
85	A	D	0.4537
86	H	D	-0.0832
87	L	D	0.3012
88	N	D	-0.7765
89	G	D	-0.3367
90	L	D	0.5919
91	S	D	0.4372
92	K	D	0.5474
93	C	D	1.8261
94	L	D	1.5466
95	Q	D	-0.3428
97	Q	D	-0.8445
98	M	D	0.4805
99	C	D	1.1697
100	D	D	0.0000
101	P	D	0.4665
102	A	D	0.4440
103	M	D	0.3820
104	G	D	0.2303
105	L	D	0.8066
106	R	D	-0.6667
107	A	D	-0.1767
108	S	D	-0.4132
109	R	D	-1.7169
110	N	D	-1.2896
112	S	D	-1.4027
113	R	D	-2.0077
114	T	D	-0.9407
115	E	D	-1.2003
116	N	D	-0.6477
117	A	D	0.0000
118	V	D	0.6629
119	C	D	1.3141