Project name: 9ea2e1cc83d4fd5

Chain sequence(s)	A: TCTHGLYKRTPRYPEELELLVSQCS
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                                                (00:00:11)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (00:02:34)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (00:02:34)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (00:02:35)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (00:02:35)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (00:02:35)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (00:02:35)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (00:02:35)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (00:02:35)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (00:02:35)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (00:02:36)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (00:02:36)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (00:02:36)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (00:02:36)
[WARNING]    CABS:     Pymol failed to launch (most likely not present on the system).Couldn't     
                       create a superimposed picture of CABS input and output                      (00:02:36)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:36)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:02:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:37)

• Minimal score value: -2.9232
• Maximal score value: 3.216
• Average score: -0.0508
• Total score value: -1.2696

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	0.1005
71	C	A	0.2292
72	T	A	-0.2892
73	H	A	0.1444
74	G	A	1.7778
75	L	A	2.4001
76	Y	A	2.1307
77	K	A	-0.6836
78	R	A	-2.3534
79	T	A	-2.1803
80	P	A	-2.1792
81	R	A	-2.3919
82	Y	A	-0.4235
83	P	A	-1.3516
84	E	A	-2.9232
85	E	A	-2.4401
86	L	A	-0.0521
87	E	A	0.6691
88	L	A	2.8747
89	L	A	3.2160
90	V	A	2.4257
91	S	A	0.6823
92	Q	A	-0.6221
93	C	A	0.0978
94	S	A	-0.1277