Project name: 43c60430d953a9

Chain sequence(s)	A: TCTHGLYKRTPRYPELLELLVSQCS
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                                                (00:00:12)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (00:02:29)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (00:02:29)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (00:02:29)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (00:02:30)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (00:02:30)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (00:02:30)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (00:02:30)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (00:02:30)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (00:02:30)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (00:02:30)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (00:02:30)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (00:02:31)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (00:02:31)
[WARNING]    CABS:     Pymol failed to launch (most likely not present on the system).Couldn't     
                       create a superimposed picture of CABS input and output                      (00:02:31)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:31)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:32)

• Minimal score value: -1.8223
• Maximal score value: 3.3301
• Average score: 0.4689
• Total score value: 11.7225

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	0.2188
71	C	A	0.5058
72	T	A	0.0245
73	H	A	-0.2077
74	G	A	1.2576
75	L	A	2.4320
76	Y	A	2.5966
77	K	A	0.1089
78	R	A	-1.6094
79	T	A	-1.2056
80	P	A	-1.5031
81	R	A	-1.8223
82	Y	A	-0.1131
83	P	A	-0.5680
84	E	A	-1.4844
85	L	A	0.5837
86	L	A	1.4699
87	E	A	1.4251
88	L	A	3.3251
89	L	A	3.3301
90	V	A	2.7286
91	S	A	0.7198
92	Q	A	-0.5366
93	C	A	0.1577
94	S	A	-0.1115