Project name: DEFB1_mutations [mutate: DA1A, DH1A, HN2A, HR2A, HY2A, YC3A, YH3A, YS3A, CG5A, CS5A, CY5A, VA6A, VD6A, VF6A, VI6A, VL6A, SC7A, SN7A, ST7A, SG8A, SI8A, SR8A, GE9A, GA10A, GE10A, GR10A, GV10A, QR11A, CF12A, CG12A, CR12A, CY12A, LR13A, YC14A, YH14A, SC15A, SF15A, SY15A, AD16A, AT16A, AV16A, CF17A, CG17A, CR17A, CS17A, CY17A, PL18A, PQ18A, PR18A, PS18A, IF19A, IT19A, IV19A, FL20A, FS20A, FV20A, TA21A, TI21A, TN21A, TS21A, KE22A, KN22A, KR22A, IM23A, IT23A, IV23A, QH24A, QK24A, QP24A, QR24A, GD25A, GS25A, TA26A, TI26A, TN26A, TS26A, CF27A, CG27A, CR27A, CY27A, YC28A, YH28A, RQ29A, RH29A, RW29A, RL29A, GD30A, GE30A, GR30A, GS30A, GV30A, KE31A]

Chain sequence(s)	A: DHYNCVSSGGQCLYSACPIFTKIQGTCYRGKAKCCK
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	SY15A,YH14A,CY17A,AV16A,QR11A,GV10A,LR13A,CY12A,IV19A,PS18A,DH1A,YS3A,HY2A,CY5A,ST7A,VL6A,GE9A,SR8A,KE31A,GV30A,FV20A,TS21A,KR22A,IV23A,QR24A,GS25A,TS26A,CY27A,YH28A,RL29A
Energy difference between WT (input) and mutated protein (by FoldX)	37.5615 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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                                                       (00:01:11)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (01:25:40)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (01:26:22)
[INFO]       Main:     Simulation completed successfully.                                          (01:26:23)

• Minimal score value: -5.5918
• Maximal score value: 0.8348
• Average score: -2.8003
• Total score value: -100.811

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	H	A	-3.5341	mutated: DH1A
2	R	A	-4.5867	mutated: HY2A
3	S	A	-3.2431	mutated: YS3A
4	N	A	-3.7766
5	S	A	0.0000	mutated: CY5A
6	D	A	-5.5918	mutated: VL6A
7	N	A	-4.6468	mutated: ST7A
8	R	A	-4.6754	mutated: SR8A
9	E	A	-4.7376	mutated: GE9A
10	R	A	-5.3829	mutated: GV10A
11	R	A	-5.0735	mutated: QR11A
12	R	A	-4.4231	mutated: CY12A
13	R	A	-3.4915	mutated: LR13A
14	H	A	-2.5117	mutated: YH14A
15	Y	A	-0.9974	mutated: SY15A
16	D	A	-1.8444	mutated: AV16A
17	S	A	-2.1885	mutated: CY17A
18	S	A	-0.3957	mutated: PS18A
19	V	A	0.8348	mutated: IV19A
20	S	A	-0.1049	mutated: FV20A
21	S	A	-1.7599	mutated: TS21A
22	R	A	-2.7212	mutated: KR22A
23	M	A	-2.6056	mutated: IV23A
24	R	A	-2.8522	mutated: QR24A
25	S	A	-2.5585	mutated: GS25A
26	S	A	-3.2852	mutated: TS26A
27	R	A	-4.4010	mutated: CY27A
28	H	A	-3.5960	mutated: YH28A
29	Q	A	-2.8627	mutated: RL29A
30	S	A	-2.7896	mutated: GV30A
31	E	A	-3.2337	mutated: KE31A
32	A	A	0.0000
33	K	A	-3.9606
34	C	A	0.0000
35	C	A	0.0000
36	K	A	-3.8139