Project name: 3BKY VHVL

Chain sequence(s)	H: QAYLQQSGAELVRPGASVKMSCKASGYTFTSYNMHWVKQTPRQGLEWIGAIYPGNGDTSYNQKFKGKATLTVDKSSSTAYMQLSSLTSEDSAVYFCARVVYYSNSYWYFDVWGTGTTVTVS; L: QIVLSQSPAILSASPGEKVTMTCRASSSVSYMHWYQQKPGSSPKPWIYAPSNLASGVPARFSGSGSGTSYSLTISRVEAEDAATYYCQQWSFNPPTFGAGTKLELK
Selected Chain(s)	H,L
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:19)

• Minimal score value: -3.6674
• Maximal score value: 1.7434
• Average score: -0.4781
• Total score value: -108.5349

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	Q	H	-1.0060
2	A	H	-0.1111
3	Y	H	0.4469
4	L	H	0.0000
5	Q	H	-1.3249
6	Q	H	0.0000
7	S	H	-0.8561
8	G	H	-0.5909
9	A	H	0.0204
11	E	H	-0.1136
12	L	H	0.9315
13	V	H	-0.2530
14	R	H	-1.8294
15	P	H	-1.4936
16	G	H	-1.1701
17	A	H	-0.9343
18	S	H	-0.9971
19	V	H	0.0000
20	K	H	-1.2576
21	M	H	0.0000
22	S	H	-0.6977
23	C	H	0.0000
24	K	H	-1.2696
25	A	H	0.0000
26	S	H	-0.5272
27	G	H	-0.5114
28	Y	H	-0.0936
29	T	H	-0.1102
30	F	H	0.0000
35	T	H	-0.5208
36	S	H	-0.0581
37	Y	H	0.3849
38	N	H	-0.0854
39	M	H	0.0000
40	H	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	K	H	0.0000
44	Q	H	-0.5718
45	T	H	0.0000
46	P	H	-1.3177
47	R	H	-2.3561
48	Q	H	-1.8271
49	G	H	-1.1054
50	L	H	0.0000
51	E	H	-0.7944
52	W	H	0.0000
53	I	H	0.0000
54	G	H	0.0000
55	A	H	0.0000
56	I	H	0.0000
57	Y	H	-0.4557
58	P	H	0.0000
59	G	H	-1.1361
62	N	H	-1.8862
63	G	H	-1.6872
64	D	H	-2.1422
65	T	H	-1.0116
66	S	H	-0.9003
67	Y	H	-1.2183
68	N	H	0.0000
69	Q	H	-2.8993
70	K	H	-2.8808
71	F	H	0.0000
72	K	H	-2.8670
74	G	H	-1.8576
75	K	H	-1.6178
76	A	H	0.0000
77	T	H	-0.7565
78	L	H	0.0000
79	T	H	-0.3994
80	V	H	-0.4828
81	D	H	-1.2147
82	K	H	-1.6994
83	S	H	-0.9692
84	S	H	-0.8719
85	S	H	-0.9923
86	T	H	0.0000
87	A	H	0.0000
88	Y	H	-0.2225
89	M	H	0.0000
90	Q	H	-0.9943
91	L	H	0.0000
92	S	H	-0.8122
93	S	H	-0.8897
94	L	H	0.0000
95	T	H	-1.0596
96	S	H	-1.1145
97	E	H	-1.1661
98	D	H	0.0000
99	S	H	-0.2672
100	A	H	0.0000
101	V	H	0.4138
102	Y	H	0.0000
103	F	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	R	H	0.1600
107	V	H	0.0000
108	V	H	0.0000
109	Y	H	1.7434
110	Y	H	1.2470
111	S	H	-0.0605
111A	N	H	-0.9752
112A	S	H	-0.1561
112	Y	H	0.0000
113	W	H	1.2757
114	Y	H	0.8615
115	F	H	0.0000
116	D	H	0.0546
117	V	H	0.2725
118	W	H	0.0000
119	G	H	0.0000
120	T	H	-0.2982
121	G	H	-0.2716
122	T	H	0.0000
123	T	H	0.1724
124	V	H	0.0000
125	T	H	-0.0031
126	V	H	0.0000
127	S	H	-0.5815
1	Q	L	-0.8107
2	I	L	0.0000
3	V	L	1.1637
4	L	L	0.0000
5	S	L	-0.2279
6	Q	L	-0.1338
7	S	L	-0.0228
8	P	L	0.2697
9	A	L	0.5262
10	I	L	1.1406
11	L	L	0.2167
12	S	L	-0.7203
13	A	L	0.0000
14	S	L	-2.2128
15	P	L	-2.3841
16	G	L	-2.5412
17	E	L	-3.5898
18	K	L	-3.3135
19	V	L	0.0000
20	T	L	-0.4594
21	M	L	0.0000
22	T	L	-0.4946
23	C	L	0.0000
24	R	L	-1.1090
25	A	L	0.0000
26	S	L	-0.1823
27	S	L	-0.1578
28	S	L	-0.3650
29	V	L	0.0000
37	S	L	0.0097
38	Y	L	0.2520
39	M	L	0.0000
40	H	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	Q	L	0.0000
44	Q	L	-0.8679
45	K	L	-1.2031
46	P	L	-0.7254
47	G	L	-0.7704
48	S	L	-0.6922
49	S	L	-0.4442
50	P	L	0.0000
51	K	L	-0.7936
52	P	L	-0.3587
53	W	L	0.0000
54	I	L	0.0000
55	Y	L	0.1857
56	A	L	-0.1106
57	P	L	-0.2762
65	S	L	-0.4674
66	N	L	-0.5416
67	L	L	0.0173
68	A	L	-0.2100
69	S	L	-0.4003
70	G	L	-0.4331
71	V	L	-0.2445
72	P	L	-0.1993
74	A	L	-0.1689
75	R	L	-1.3278
76	F	L	0.0000
77	S	L	-0.4164
78	G	L	-0.4367
79	S	L	-0.6381
80	G	L	-0.8617
83	S	L	-0.7163
84	G	L	-0.6541
85	T	L	-0.7799
86	S	L	-0.9496
87	Y	L	0.0000
88	S	L	-0.5150
89	L	L	0.0000
90	T	L	-0.8112
91	I	L	0.0000
92	S	L	-2.3598
93	R	L	-3.6674
94	V	L	0.0000
95	E	L	-2.8805
96	A	L	-1.9301
97	E	L	-2.3003
98	D	L	0.0000
99	A	L	-1.6105
100	A	L	0.0000
101	T	L	-0.8303
102	Y	L	0.0000
103	Y	L	0.0000
104	C	L	0.0000
105	Q	L	0.0000
106	Q	L	0.0000
107	W	L	0.6181
108	S	L	0.7269
109	F	L	1.0211
114	N	L	-0.7291
115	P	L	-0.9871
116	P	L	0.0000
117	T	L	0.1277
118	F	L	0.0000
119	G	L	0.0000
120	A	L	-0.4579
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-1.2277
124	L	L	0.0000
125	E	L	-1.6498
126	L	L	-1.7669
127	K	L	-2.0555