Project name: Vedolizumab

Chain sequence(s)	H: QVQLVQSGAEVKKPGASVKVSCKGSGYTFTSYWMHWVRQAPGQRLEWIGEIDPSESNTNYNQKFKGRVTLTVDISASTAYMELSSLRSEDTAVYYCARGGYDGWDYAIDYWGQGTLVTVSS; L: DVVMTQSPLSLPVTPGEPASISCRSSQSLAKSYGNTYLSWYLQKPGQSPQLLIYGISNRFSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCLQGTHQPYTFGQGTKVEIK
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                                          (00:03:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:42)

• Minimal score value: -3.3823
• Maximal score value: 1.1771
• Average score: -0.5705
• Total score value: -132.9326

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	-1.4595
2	V	H	-0.7657
3	Q	H	-1.0622
4	L	H	0.0000
5	V	H	0.4301
6	Q	H	0.0000
7	S	H	-0.3909
8	G	H	-0.3821
9	A	H	0.3558
11	E	H	0.1385
12	V	H	0.9908
13	K	H	-1.0475
14	K	H	-2.2548
15	P	H	-2.3846
16	G	H	-1.6390
17	A	H	-1.2965
18	S	H	-1.2831
19	V	H	0.0000
20	K	H	-1.4949
21	V	H	0.0000
22	S	H	-0.4328
23	C	H	0.0000
24	K	H	-0.8798
25	G	H	0.0000
26	S	H	-0.7901
27	G	H	-0.9625
28	Y	H	-0.3471
29	T	H	-0.0841
30	F	H	0.0000
35	T	H	-0.1251
36	S	H	0.0775
37	Y	H	0.3049
38	W	H	0.1678
39	M	H	0.0000
40	H	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	R	H	0.0000
44	Q	H	-0.6863
45	A	H	-1.0089
46	P	H	-0.9373
47	G	H	-1.3646
48	Q	H	-2.0682
49	R	H	-1.7968
50	L	H	0.0000
51	E	H	-0.9629
52	W	H	0.0000
53	I	H	0.0000
54	G	H	0.0000
55	E	H	0.0000
56	I	H	0.0000
57	D	H	-1.2328
58	P	H	0.0000
59	S	H	-1.1281
62	E	H	-2.4554
63	S	H	-1.7074
64	N	H	-2.1300
65	T	H	-1.1392
66	N	H	-1.2224
67	Y	H	-1.3246
68	N	H	0.0000
69	Q	H	-2.9884
70	K	H	-2.8837
71	F	H	0.0000
72	K	H	-3.0013
74	G	H	-1.9691
75	R	H	-1.6528
76	V	H	0.0000
77	T	H	-0.8563
78	L	H	0.0000
79	T	H	-0.2569
80	V	H	-0.0989
81	D	H	-0.0908
82	I	H	0.8993
83	S	H	0.3125
84	A	H	-0.0959
85	S	H	-0.0538
86	T	H	0.0000
87	A	H	0.0000
88	Y	H	-0.4382
89	M	H	0.0000
90	E	H	-1.1850
91	L	H	0.0000
92	S	H	-1.1130
93	S	H	-1.3045
94	L	H	0.0000
95	R	H	-3.1752
96	S	H	-2.3996
97	E	H	-2.5466
98	D	H	0.0000
99	T	H	-0.7103
100	A	H	0.0000
101	V	H	0.6054
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	R	H	0.0000
107	G	H	0.0000
108	G	H	0.0000
109	Y	H	1.1178
110	D	H	-0.2743
111	G	H	-0.1132
112A	W	H	0.9269
112	D	H	0.0000
113	Y	H	0.7351
114	A	H	0.4481
115	I	H	0.0000
116	D	H	0.0497
117	Y	H	-0.0573
118	W	H	0.0000
119	G	H	0.0000
120	Q	H	-1.1349
121	G	H	-0.2973
122	T	H	0.0000
123	L	H	1.1132
124	V	H	0.0000
125	T	H	-0.1042
126	V	H	0.0000
127	S	H	-0.9888
128	S	H	-0.8380
1	D	L	-1.8663
2	V	L	0.0000
3	V	L	0.7233
4	M	L	0.0000
5	T	L	-0.3263
6	Q	L	0.0000
7	S	L	-0.1522
8	P	L	0.3157
9	L	L	1.1771
10	S	L	0.1452
11	L	L	-0.1680
12	P	L	-0.8186
13	V	L	0.0000
14	T	L	-1.6702
15	P	L	-1.7729
16	G	L	-2.1748
17	E	L	-3.0796
18	P	L	-2.3507
19	A	L	0.0000
20	S	L	-0.6589
21	I	L	0.0000
22	S	L	-0.9872
23	C	L	0.0000
24	R	L	-2.2361
25	S	L	0.0000
26	S	L	-0.9399
27	Q	L	-1.6725
28	S	L	-1.2974
29	L	L	0.0000
30	A	L	-0.5847
31	K	L	-0.5042
32	S	L	-0.0347
34	Y	L	0.8687
35	G	L	-0.0971
36	N	L	0.0576
37	T	L	0.0000
38	Y	L	0.0000
39	L	L	0.0000
40	S	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	L	L	0.0000
44	Q	L	-0.9499
45	K	L	-1.5723
46	P	L	-1.0616
47	G	L	-1.4878
48	Q	L	-2.0663
49	S	L	-1.2875
50	P	L	0.0000
51	Q	L	-0.6074
52	L	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	0.0061
56	G	L	-0.0003
57	I	L	-0.2976
65	S	L	-0.5619
66	N	L	-0.8573
67	R	L	-1.4384
68	F	L	-0.4482
69	S	L	-0.5318
70	G	L	-0.7826
71	V	L	-0.8634
72	P	L	-1.1930
74	D	L	-2.3421
75	R	L	-2.0272
76	F	L	0.0000
77	S	L	-1.1698
78	G	L	0.0000
79	S	L	-0.5884
80	G	L	-0.9070
83	S	L	-0.9375
84	G	L	-1.1479
85	T	L	-1.5790
86	D	L	-1.9000
87	F	L	0.0000
88	T	L	-0.8970
89	L	L	0.0000
90	K	L	-1.3552
91	I	L	0.0000
92	S	L	-2.2940
93	R	L	-3.3823
94	V	L	0.0000
95	E	L	-2.2379
96	A	L	-1.1350
97	E	L	-2.0883
98	D	L	0.0000
99	V	L	-0.6334
100	G	L	0.0000
101	V	L	-0.2505
102	Y	L	0.0000
103	Y	L	0.0000
104	C	L	0.0000
105	L	L	0.0000
106	Q	L	0.0000
107	G	L	-0.2195
108	T	L	0.0000
109	H	L	-1.3582
114	Q	L	-1.5839
115	P	L	0.0000
116	Y	L	-0.4614
117	T	L	-0.3259
118	F	L	0.0000
119	G	L	0.0000
120	Q	L	-0.5347
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-0.6262
124	V	L	0.0000
125	E	L	-0.8192
126	I	L	-0.1902
127	K	L	-1.6329