Project name: 43c60430d953a9 [mutate: LK89A]

Chain sequence(s)	A: TCTHGLYKRTPRYPELLELLVSQCS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	Yes
Automated mutations	No
Mutated residues	LK89A
Energy difference between WT (input) and mutated protein (by FoldX)	0.474623 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:00:16)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:32)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:41)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (00:02:59)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (00:02:59)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (00:02:59)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (00:02:59)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (00:02:59)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (00:02:59)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (00:02:59)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (00:03:00)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (00:03:00)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (00:03:00)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (00:03:00)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (00:03:00)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (00:03:00)
[WARNING]    CABS:     Pymol failed to launch (most likely not present on the system).Couldn't     
                       create a superimposed picture of CABS input and output                      (00:03:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:01)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:03:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:01)

• Minimal score value: -2.0541
• Maximal score value: 1.6566
• Average score: -0.1901
• Total score value: -4.752

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	0.0315
71	C	A	0.2147
72	T	A	-0.0545
73	H	A	-0.1471
74	G	A	0.7287
75	L	A	1.5558
76	Y	A	1.2348
77	K	A	-1.2378
78	R	A	-2.0541
79	T	A	-1.6931
80	P	A	-1.6632
81	R	A	-1.8131
82	Y	A	-0.0918
83	P	A	-0.6886
84	E	A	-1.7751
85	L	A	-0.1465
86	L	A	0.2115
87	E	A	0.0586
88	L	A	1.6566
89	K	A	0.8258	mutated: LK89A
90	V	A	1.5130
91	S	A	0.1440
92	Q	A	-0.9774
93	C	A	-0.2652
94	S	A	-0.3195