Project name: 5b566dd868d30bd [mutate: LQ26C] [mutate: LQ16C]

Chain sequence(s)	C: DARRKAEMLQNEAKTLLAQANSKLQQLKDLERKYEDNQRYLEDKAQELARLEGEVRSLLKDISQKVAVYSTCL; B: ENVERWQGQYEGLRGQDLGQAVLDAGHSVSTLEKTLPQLLAKLSILENRGVHNASLALSASIGRVRELCAQARGAASKVKV; D: DTVDLNKLNEIEGTLNKAKDEMKVSDLDRKVSDLENEAKKQEAAIMDYNRDIEEIMKCIRNLEDIRKTLPSGCFNTPSIEKP
Selected Chain(s)	B,C,D
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	LQ16C
Energy difference between WT (input) and mutated protein (by FoldX)	1.95827 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 all 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                                                       (00:03:26)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:54)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:12)

• Minimal score value: -4.2089
• Maximal score value: 1.7673
• Average score: -1.5015
• Total score value: -354.3639

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	E	B	-2.8729
2	N	B	-2.3170
3	V	B	-0.8212
4	E	B	-2.9636
5	R	B	-3.2710
6	W	B	-1.2774
7	Q	B	-1.8822
8	G	B	-2.4965
9	Q	B	-2.0969
10	Y	B	-1.6877
11	E	B	-2.8716
12	G	B	-2.0240
13	L	B	-1.1606
14	R	B	-2.9421
15	G	B	-2.9466
16	Q	B	-2.5061
17	D	B	-2.5499
18	L	B	-2.5085
19	G	B	-1.6112
20	Q	B	-1.5572
21	A	B	0.0000
22	V	B	0.0000
23	L	B	0.0485
24	D	B	-1.0139
25	A	B	0.0000
26	G	B	-1.0359
27	H	B	-1.2931
28	S	B	-1.3921
29	V	B	0.0000
30	S	B	-1.5293
31	T	B	-1.7203
32	L	B	0.0000
33	E	B	-3.1282
34	K	B	-2.8531
35	T	B	-1.8441
36	L	B	0.0000
37	P	B	-1.5374
38	Q	B	-1.5204
39	L	B	0.0000
40	L	B	-0.0808
41	A	B	-0.0050
42	K	B	-0.3739
43	L	B	0.0000
44	S	B	-0.3267
45	I	B	0.6154
46	L	B	0.0000
47	E	B	-2.0171
48	N	B	-1.5214
49	R	B	-0.9000
50	G	B	-0.4779
51	V	B	0.8582
52	H	B	0.0574
53	N	B	-0.5652
54	A	B	0.0000
55	S	B	0.4182
56	L	B	1.2987
57	A	B	0.3354
58	L	B	0.0000
59	S	B	-0.0528
60	A	B	-0.0386
61	S	B	-0.6836
62	I	B	0.0000
63	G	B	-1.8920
64	R	B	-2.3713
65	V	B	0.0000
66	R	B	-2.8585
67	E	B	-3.2142
68	L	B	0.0000
69	C	B	0.0000
70	A	B	-1.8853
71	Q	B	-2.0193
72	A	B	0.0000
73	R	B	-2.1927
74	G	B	-1.5547
75	A	B	-1.6822
76	A	B	0.0000
77	S	B	-1.6074
78	K	B	-2.2208
79	V	B	0.0000
80	K	B	-1.2967
81	V	B	0.6479
1	D	C	-2.6039
2	A	C	-2.3813
3	R	C	-3.2007
4	R	C	-3.2916
5	K	C	-2.4845
6	A	C	0.0000
7	E	C	-2.8125
8	M	C	-1.8700
9	L	C	0.0000
10	Q	C	-2.1827
11	N	C	-2.3555
12	E	C	-2.1740
13	A	C	0.0000
14	K	C	-2.3020
15	T	C	-1.5968
16	Q	C	0.0000	mutated: LQ16C
17	L	C	-1.6240
18	A	C	-1.2071
19	Q	C	-1.6475
20	A	C	0.0000
21	N	C	-1.7778
22	S	C	-1.7239
23	K	C	-2.0590
24	L	C	-1.8006
25	Q	C	-2.4254
26	Q	C	-2.0066
27	L	C	0.0000
28	K	C	-2.5563
29	D	C	-2.7214
30	L	C	0.0000
31	E	C	-2.6930
32	R	C	-3.7932
33	K	C	-3.4872
34	Y	C	-2.8958
35	E	C	-3.5651
36	D	C	-3.6797
37	N	C	0.0000
38	Q	C	-2.4879
39	R	C	-3.1109
40	Y	C	-1.9251
41	L	C	0.0000
42	E	C	-2.6713
43	D	C	-3.0289
44	K	C	-2.3135
45	A	C	-1.8722
46	Q	C	-2.7650
47	E	C	-2.5651
48	L	C	0.0000
49	A	C	-1.9519
50	R	C	-2.7466
51	L	C	-1.7755
52	E	C	0.0000
53	G	C	-2.0494
54	E	C	-2.4137
55	V	C	0.0000
56	R	C	-2.3868
57	S	C	-2.0240
58	L	C	0.0000
59	L	C	-2.3810
60	K	C	-2.9993
61	D	C	-2.6977
62	I	C	0.0000
63	S	C	-2.0917
64	Q	C	-1.9990
65	K	C	-1.5130
66	V	C	0.0000
67	A	C	-0.4003
68	V	C	0.9012
69	Y	C	0.6698
70	S	C	0.3106
71	T	C	0.8508
72	C	C	1.4475
73	L	C	1.7673
1	D	D	-1.5056
2	T	D	-0.4506
3	V	D	0.5063
4	D	D	-0.9920
5	L	D	-1.3262
6	N	D	-2.2108
7	K	D	-2.1117
8	L	D	0.0000
9	N	D	-3.0953
10	E	D	-3.3567
11	I	D	0.0000
12	E	D	-2.4663
13	G	D	-2.1371
14	T	D	-2.2367
15	L	D	0.0000
16	N	D	-2.6700
17	K	D	-3.5678
18	A	D	0.0000
19	K	D	-2.8783
20	D	D	-3.4554
21	E	D	-2.8966
22	M	D	-2.4748
23	K	D	-2.9411
24	V	D	-0.5555
25	S	D	-1.6435
26	D	D	-3.0856
27	L	D	0.0000
28	D	D	-3.9910
29	R	D	-4.1801
30	K	D	-3.7356
31	V	D	0.0000
32	S	D	-3.1348
33	D	D	-4.2089
34	L	D	0.0000
35	E	D	-3.7634
36	N	D	-3.8973
37	E	D	-3.9075
38	A	D	0.0000
39	K	D	-4.0936
40	K	D	-3.6733
41	Q	D	-2.7869
42	E	D	-2.4734
43	A	D	-1.8355
44	A	D	-1.6424
45	I	D	0.0000
46	M	D	-1.2338
47	D	D	-2.6195
48	Y	D	-2.0315
49	N	D	-2.3992
50	R	D	-3.6633
51	D	D	-3.2700
52	I	D	0.0000
53	E	D	-3.8188
54	E	D	-3.6411
55	I	D	0.0000
56	M	D	-2.1456
57	K	D	-2.9251
58	C	D	-2.3633
59	I	D	0.0000
60	R	D	-2.8237
61	N	D	-2.6276
62	L	D	0.0000
63	E	D	-2.8404
64	D	D	-3.2102
65	I	D	-2.0127
66	R	D	-2.6237
67	K	D	-2.7106
68	T	D	-1.2438
69	L	D	0.0000
70	P	D	0.0516
71	S	D	-0.2002
72	G	D	0.3138
73	C	D	1.4347
74	F	D	1.7618
75	N	D	0.1275
76	T	D	0.3351
77	P	D	0.1095
78	S	D	-0.3981
79	I	D	0.3595
80	E	D	-1.8240
81	K	D	-2.1228
82	P	D	-1.3013