Project name: 5KEL VHVL

Chain sequence(s)	H: EVQLQESGGGLMQPGGSMKLSCVASGFTFSNYWMNWVRQSPEKGLEWVAEIRLKSNNYATHYAESVKGRFTISRDDSKRSVYLQMNTLRAEDTGIYYCTRGNGNYRAMDYWGQGTSVTVS; L: DIQMTQSPASLSVSVGETVSITCRASENIYSSLAWYQQKQGKSPQLLVYSATILADGVPSRFSGSGSGTQYSLKINSLQSEDFGTYYCQHFWGTPYTFGGGTKLEIK
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.                                          (00:01:18)

• Minimal score value: -2.9878
• Maximal score value: 1.3196
• Average score: -0.6404
• Total score value: -145.3666

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	H	-1.9541
2	V	H	-0.9348
3	Q	H	-1.0607
4	L	H	0.0000
5	Q	H	-0.8184
6	E	H	0.0000
7	S	H	-0.7773
8	G	H	-0.9806
9	G	H	-0.4110
11	G	H	0.3301
12	L	H	1.1293
13	M	H	-0.0648
14	Q	H	-1.2974
15	P	H	-1.5275
16	G	H	-1.2913
17	G	H	-1.0321
18	S	H	-0.9443
19	M	H	-0.7270
20	K	H	-1.6143
21	L	H	0.0000
22	S	H	-0.3855
23	C	H	0.0000
24	V	H	0.1031
25	A	H	0.0000
26	S	H	-0.9308
27	G	H	-1.1981
28	F	H	0.0000
29	T	H	-0.6509
30	F	H	0.0000
35	S	H	-1.2976
36	N	H	-1.5141
37	Y	H	-0.5435
38	W	H	-0.3864
39	M	H	0.0000
40	N	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	R	H	0.0000
44	Q	H	-0.5227
45	S	H	0.0000
46	P	H	-1.4214
47	E	H	-2.6085
48	K	H	-2.1905
49	G	H	-1.2572
50	L	H	0.0000
51	E	H	-0.5643
52	W	H	0.0000
53	V	H	0.0000
54	A	H	0.0000
55	E	H	0.0000
56	I	H	0.0000
57	R	H	-0.8827
58	L	H	-1.3964
59	K	H	-2.5226
60	S	H	-1.7806
61	N	H	-1.7442
62	N	H	-2.0528
63	Y	H	-1.1012
64	A	H	-0.7733
65	T	H	-0.2779
66	H	H	-0.6633
67	Y	H	-1.0514
68	A	H	-1.4266
69	E	H	-2.5163
70	S	H	-1.7259
71	V	H	0.0000
72	K	H	-2.6228
74	G	H	-1.6891
75	R	H	-1.3764
76	F	H	0.0000
77	T	H	-0.7993
78	I	H	0.0000
79	S	H	-0.1315
80	R	H	0.0000
81	D	H	-1.4286
82	D	H	-1.9339
83	S	H	-1.5876
84	K	H	-2.2275
85	R	H	-1.7181
86	S	H	0.0000
87	V	H	0.0000
88	Y	H	-0.1966
89	L	H	0.0000
90	Q	H	-1.0012
91	M	H	0.0000
92	N	H	-1.1411
93	T	H	-1.0500
94	L	H	0.0000
95	R	H	-2.0204
96	A	H	-1.6018
97	E	H	-2.5030
98	D	H	0.0000
99	T	H	-0.6023
100	G	H	-0.5152
101	I	H	0.3096
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	T	H	0.0000
106	R	H	0.0000
107	G	H	0.0000
108	N	H	-0.4218
109	G	H	-1.1087
110	N	H	-1.1204
112	Y	H	-0.0110
113	R	H	0.0000
114	A	H	0.0000
115	M	H	0.0000
116	D	H	0.0000
117	Y	H	0.2354
118	W	H	-0.3153
119	G	H	0.0000
120	Q	H	-1.8297
121	G	H	-0.9252
122	T	H	-0.5104
123	S	H	-0.0792
124	V	H	0.0000
125	T	H	-0.0180
126	V	H	0.0000
127	S	H	-0.5454
1	D	L	-2.2270
2	I	L	-1.8376
3	Q	L	-2.2146
4	M	L	0.0000
5	T	L	-1.4053
6	Q	L	-0.9958
7	S	L	-0.7940
8	P	L	-0.5071
9	A	L	-0.6074
10	S	L	-1.0732
11	L	L	-0.5320
12	S	L	-0.6059
13	V	L	-0.1717
14	S	L	-0.1552
15	V	L	0.6359
16	G	L	-0.6337
17	E	L	-1.4062
18	T	L	-1.0526
19	V	L	0.0000
20	S	L	-0.6515
21	I	L	0.0000
22	T	L	-1.0201
23	C	L	0.0000
24	R	L	-2.9465
25	A	L	0.0000
26	S	L	-2.1313
27	E	L	-2.3083
28	N	L	-1.3774
29	I	L	0.0000
36	Y	L	0.8385
37	S	L	0.3324
38	S	L	0.5825
39	L	L	0.0000
40	A	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	Q	L	0.0000
44	Q	L	-1.7656
45	K	L	-2.6075
46	Q	L	-2.3739
47	G	L	-2.2125
48	K	L	-2.9878
49	S	L	-1.7732
50	P	L	0.0000
51	Q	L	-1.1822
52	L	L	0.0000
53	L	L	0.0000
54	V	L	0.0000
55	Y	L	0.8431
56	S	L	0.5772
57	A	L	0.0000
65	T	L	0.5411
66	I	L	1.3196
67	L	L	0.6226
68	A	L	-0.4654
69	D	L	-1.7289
70	G	L	-1.2012
71	V	L	-0.5362
72	P	L	-0.4811
74	S	L	-0.4111
75	R	L	-0.8354
76	F	L	0.0000
77	S	L	-0.3446
78	G	L	-0.1344
79	S	L	-0.5650
80	G	L	-0.8875
83	S	L	-0.7493
84	G	L	-0.9161
85	T	L	-1.7777
86	Q	L	-2.2698
87	Y	L	0.0000
88	S	L	-1.0400
89	L	L	0.0000
90	K	L	-1.2352
91	I	L	0.0000
92	N	L	-1.3041
93	S	L	-1.0121
94	L	L	0.0000
95	Q	L	-0.7821
96	S	L	-0.6156
97	E	L	-1.6090
98	D	L	0.0000
99	F	L	0.0000
100	G	L	-1.7112
101	T	L	-1.4582
102	Y	L	0.0000
103	Y	L	0.0000
104	C	L	0.0000
105	Q	L	0.0000
106	H	L	0.0000
107	F	L	0.8406
108	W	L	0.9836
109	G	L	0.0161
114	T	L	-0.2485
115	P	L	-0.8291
116	Y	L	0.0000
117	T	L	-0.5640
118	F	L	0.0000
119	G	L	0.0000
120	G	L	-1.0314
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-2.2405
124	L	L	0.0000
125	E	L	-1.1879
126	I	L	0.8155
127	K	L	-0.8393