Project name: CTMAD [mutate: AR8C, DR17C, AK22C, EK32C, EK41C]

Chain sequence(s)	C: TLSLLTKAKLHIKKLEDCDRKAVHQIDQLQREQRHLKRQLEK
Selected Chain(s)	C
Distance of aggregation	5 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	AK22C,AR8C,DR17C,EK41C,EK32C
Energy difference between WT (input) and mutated protein (by FoldX)	0.0127599 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 C 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                                                       (00:02:08)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:05:30)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:33)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:06:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:33)

• Minimal score value: -2.4576
• Maximal score value: 1.8203
• Average score: -0.7952
• Total score value: -33.3974

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
1	T	C	0.2127
2	L	C	1.4967
3	S	C	0.3428
4	L	C	1.7872
5	L	C	1.8203
6	T	C	-0.0546
7	K	C	-2.0384
8	R	C	-2.4576	mutated: AR8C
9	K	C	-1.8969
10	L	C	0.1121
11	H	C	-0.5266
12	I	C	0.7030
13	K	C	-1.7258
14	K	C	-1.8228
15	L	C	0.5203
16	E	C	-1.6005
17	R	C	-2.0057	mutated: DR17C
18	C	C	-0.2867
19	D	C	-2.1070
20	R	C	-2.0537
21	K	C	-2.2664
22	K	C	-1.6902	mutated: AK22C
23	V	C	1.2899
24	H	C	-0.8188
25	Q	C	-0.8033
26	I	C	0.8502
27	D	C	-1.0249
28	Q	C	-1.2487
29	L	C	0.2352
30	Q	C	-0.9789
31	R	C	-2.2349
32	K	C	-1.8170	mutated: EK32C
33	Q	C	-1.1598
34	R	C	-1.5038
35	H	C	-1.0492
36	L	C	0.3120
37	K	C	-1.6928
38	R	C	-2.3390
39	Q	C	-1.1710
40	L	C	1.0275
41	K	C	-1.7268	mutated: EK41C
42	K	C	-2.0055