Project name: 19293a10be77a5b [mutate: LS40B] [mutate: SQ40B]

Chain sequence(s)	C: DARRKAEMLQNEAKTLLAQANSKLQLLKDLERKYEDNQRYLEDKAQELARLEGEVRSLLKDISQKVAVYSTCL; B: ENVERWQGQYEGLRGQDLGQAVLDAGHSVSTLEKTLPQLSAKLSILENRGVHNASLALSASIGRVRELCAQARGAASKVKV; D: DTVDLNKLNEIEGTLNKAKDEMKVSDLDRKVSDLENEAKKQEAAIMDYNRDIEEIMKCIRNLEDIRKTLPSGCFNTPSIEKP
Selected Chain(s)	B,C,D
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	SQ40B
Energy difference between WT (input) and mutated protein (by FoldX)	-0.486194 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 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                                                       (00:03:46)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:57)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:40)

• Minimal score value: -4.2216
• Maximal score value: 1.7673
• Average score: -1.4935
• Total score value: -352.4668

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	-2.0248
13	L	B	-1.1621
14	R	B	-2.9472
15	G	B	-2.9510
16	Q	B	-2.5089
17	D	B	-2.5556
18	L	B	-2.5133
19	G	B	-1.6158
20	Q	B	-1.5568
21	A	B	0.0000
22	V	B	0.0000
23	L	B	0.0468
24	D	B	-1.0103
25	A	B	0.0000
26	G	B	-1.0355
27	H	B	-1.2921
28	S	B	-1.3791
29	V	B	0.0000
30	S	B	-1.5296
31	T	B	-1.7188
32	L	B	0.0000
33	E	B	-3.1287
34	K	B	-2.8540
35	T	B	-1.9077
36	L	B	0.0000
37	P	B	-1.7107
38	Q	B	-1.6666
39	L	B	0.0000
40	Q	B	-0.5383	mutated: SQ40B
41	A	B	-0.2225
42	K	B	-0.5052
43	L	B	0.0000
44	S	B	-0.4382
45	I	B	0.5611
46	L	B	0.0000
47	E	B	-1.9942
48	N	B	-1.5109
49	R	B	-0.8952
50	G	B	-0.4749
51	V	B	0.8610
52	H	B	0.0587
53	N	B	-0.5641
54	A	B	0.0000
55	S	B	0.4189
56	L	B	1.2990
57	A	B	0.3360
58	L	B	0.0000
59	S	B	-0.0531
60	A	B	-0.0386
61	S	B	-0.6825
62	I	B	0.0000
63	G	B	-1.8903
64	R	B	-2.3694
65	V	B	0.0000
66	R	B	-2.8527
67	E	B	-3.2156
68	L	B	0.0000
69	C	B	0.0000
70	A	B	-1.8918
71	Q	B	-2.0347
72	A	B	0.0000
73	R	B	-2.1981
74	G	B	-1.5607
75	A	B	-1.6861
76	A	B	0.0000
77	S	B	-1.6091
78	K	B	-2.2208
79	V	B	0.0000
80	K	B	-1.2967
81	V	B	0.6479
1	D	C	-2.6101
2	A	C	-2.3875
3	R	C	-3.2139
4	R	C	-3.2931
5	K	C	-2.4856
6	A	C	0.0000
7	E	C	-2.8067
8	M	C	-1.8869
9	L	C	0.0000
10	Q	C	-2.1849
11	N	C	-2.3679
12	E	C	-2.2159
13	A	C	0.0000
14	K	C	-2.2809
15	T	C	-1.5702
16	L	C	-1.2206
17	L	C	-1.5540
18	A	C	-1.1714
19	Q	C	-1.6098
20	A	C	0.0000
21	N	C	-1.6373
22	S	C	-1.4867
23	K	C	-1.7632
24	L	C	-1.6148
25	Q	C	-2.0924
26	L	C	-1.3423
27	L	C	0.0000
28	K	C	-2.3669
29	D	C	-2.5643
30	L	C	0.0000
31	E	C	-2.6214
32	R	C	-3.8130
33	K	C	-3.4888
34	Y	C	-2.9003
35	E	C	-3.5684
36	D	C	-3.6733
37	N	C	0.0000
38	Q	C	-2.4860
39	R	C	-3.1098
40	Y	C	-1.9276
41	L	C	0.0000
42	E	C	-2.6695
43	D	C	-3.0287
44	K	C	-2.3135
45	A	C	-1.8714
46	Q	C	-2.7642
47	E	C	-2.5641
48	L	C	0.0000
49	A	C	-1.9529
50	R	C	-2.7486
51	L	C	-1.7784
52	E	C	0.0000
53	G	C	-2.0546
54	E	C	-2.4251
55	V	C	0.0000
56	R	C	-2.3911
57	S	C	-2.0254
58	L	C	0.0000
59	L	C	-2.3848
60	K	C	-2.9972
61	D	C	-2.6915
62	I	C	0.0000
63	S	C	-2.0906
64	Q	C	-1.9943
65	K	C	-1.5059
66	V	C	0.0000
67	A	C	-0.3977
68	V	C	0.9034
69	Y	C	0.6714
70	S	C	0.3115
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	-0.9940
5	L	D	-1.3286
6	N	D	-2.2111
7	K	D	-2.1121
8	L	D	0.0000
9	N	D	-3.0968
10	E	D	-3.3580
11	I	D	0.0000
12	E	D	-2.4814
13	G	D	-2.1320
14	T	D	-2.2281
15	L	D	0.0000
16	N	D	-2.6754
17	K	D	-3.5730
18	A	D	0.0000
19	K	D	-2.8426
20	D	D	-3.4789
21	E	D	-3.0265
22	M	D	0.0000
23	K	D	-2.9961
24	V	D	-0.5956
25	S	D	-1.7746
26	D	D	-3.1252
27	L	D	0.0000
28	D	D	-3.9933
29	R	D	-4.1868
30	K	D	-3.7399
31	V	D	0.0000
32	S	D	-3.1484
33	D	D	-4.2216
34	L	D	0.0000
35	E	D	-3.7105
36	N	D	-3.9180
37	E	D	-3.9387
38	A	D	0.0000
39	K	D	-4.1002
40	K	D	-3.6787
41	Q	D	-2.7840
42	E	D	-2.4525
43	A	D	-1.8276
44	A	D	-1.6353
45	I	D	0.0000
46	M	D	-1.2287
47	D	D	-2.6173
48	Y	D	-2.0280
49	N	D	-2.3971
50	R	D	-3.6595
51	D	D	-3.2644
52	I	D	0.0000
53	E	D	-3.8090
54	E	D	-3.6192
55	I	D	0.0000
56	M	D	-2.1413
57	K	D	-2.9149
58	C	D	-2.3573
59	I	D	0.0000
60	R	D	-2.8270
61	N	D	-2.6299
62	L	D	0.0000
63	E	D	-2.8428
64	D	D	-3.2124
65	I	D	-2.0149
66	R	D	-2.6258
67	K	D	-2.7121
68	T	D	-1.2448
69	L	D	0.0000
70	P	D	0.0519
71	S	D	-0.1990
72	G	D	0.3147
73	C	D	1.4346
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