Project name: f8d711080997ccd

Chain sequence(s)	A: TCTHGLYKRTPRYPEELLLLVSQCS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
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 A 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]       CABS:     Running CABS flex simulation                                                (00:00:10)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (00:02:28)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (00:02:28)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (00:02:29)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (00:02:29)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (00:02:29)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (00:02:29)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (00:02:29)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (00:02:29)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (00:02:29)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (00:02:29)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (00:02:30)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (00:02:30)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (00:02:30)
[WARNING]    CABS:     Pymol failed to launch (most likely not present on the system).Couldn't     
                       create a superimposed picture of CABS input and output                      (00:02:30)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:30)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:02:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:31)

• Minimal score value: -1.6711
• Maximal score value: 3.1474
• Average score: 0.3423
• Total score value: 8.5584

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
70	T	A	-0.0610
71	C	A	0.2634
72	T	A	-0.0273
73	H	A	0.1051
74	G	A	1.4260
75	L	A	2.3029
76	Y	A	2.4805
77	K	A	0.2273
78	R	A	-1.4421
79	T	A	-1.1822
80	P	A	-1.3820
81	R	A	-1.6711
82	Y	A	-0.5061
83	P	A	-1.0254
84	E	A	-1.3984
85	E	A	-1.2810
86	L	A	1.1263
87	L	A	2.4001
88	L	A	3.1474
89	L	A	3.0530
90	V	A	2.4650
91	S	A	0.5915
92	Q	A	-0.6620
93	C	A	-0.1284
94	S	A	-0.2631