Project name: Ublituximab

Chain sequence(s)	H: QAYLQQSGAELVRPGASVKMSCKASGYTFTSYNMHWVKQTPRQGLEWIGGIYPGNGDTSYNQKFKGKATLTVGKSSSTAYMQLSSLTSEDSAVYFCARYDYNYAMDYWGQGTSVTVSS; L: QIVLSQSPAILSASPGEKVTMTCRASSSVSYMHWYQQKPGSSPKPWIYATSNLASGVPARFSGSGSGTSYSFTISRVEAEDAATYYCQQWTFNPPTFGGGTRLEIK
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)

• Minimal score value: -3.8655
• Maximal score value: 1.3602
• Average score: -0.4994
• Total score value: -111.8591

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	-0.9733
2	A	H	-0.2120
3	Y	H	0.4101
4	L	H	0.0000
5	Q	H	-1.4386
6	Q	H	0.0000
7	S	H	-0.9540
8	G	H	-0.8213
9	A	H	0.1061
11	E	H	0.1688
12	L	H	1.1147
13	V	H	-0.1140
14	R	H	-1.7842
15	P	H	-1.3088
16	G	H	-1.1521
17	A	H	-0.8540
18	S	H	-0.8851
19	V	H	-0.6249
20	K	H	-1.3621
21	M	H	0.0000
22	S	H	-0.7297
23	C	H	0.0000
24	K	H	-1.0628
25	A	H	0.0000
26	S	H	-0.5191
27	G	H	-0.5319
28	Y	H	-0.0852
29	T	H	-0.1935
30	F	H	0.0000
35	T	H	-0.4521
36	S	H	0.0103
37	Y	H	0.3250
38	N	H	-0.1142
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	-0.5526
45	T	H	0.0000
46	P	H	-1.3281
47	R	H	-2.3021
48	Q	H	-1.6710
49	G	H	-1.1511
50	L	H	0.0000
51	E	H	-0.6663
52	W	H	0.0000
53	I	H	0.0000
54	G	H	0.0000
55	G	H	0.0000
56	I	H	0.0000
57	Y	H	-0.5373
58	P	H	0.0000
59	G	H	-1.1152
62	N	H	-1.8894
63	G	H	-1.6107
64	D	H	-2.1364
65	T	H	-1.0144
66	S	H	-0.8549
67	Y	H	-1.0846
68	N	H	0.0000
69	Q	H	-2.6989
70	K	H	-2.8387
71	F	H	0.0000
72	K	H	-2.8133
74	G	H	-1.8701
75	K	H	-1.6298
76	A	H	0.0000
77	T	H	-0.7922
78	L	H	0.0000
79	T	H	-0.3353
80	V	H	-0.4687
81	G	H	-0.6251
82	K	H	-1.2476
83	S	H	-0.7169
84	S	H	-0.6880
85	S	H	-0.7968
86	T	H	0.0000
87	A	H	0.0000
88	Y	H	-0.2280
89	M	H	0.0000
90	Q	H	-1.0674
91	L	H	0.0000
92	S	H	-0.7721
93	S	H	-0.8330
94	L	H	0.0000
95	T	H	-1.0443
96	S	H	-1.1004
97	E	H	-1.1533
98	D	H	0.0000
99	S	H	-0.2390
100	A	H	0.0000
101	V	H	0.2872
102	Y	H	0.0000
103	F	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	R	H	0.0679
107	Y	H	0.2081
108	D	H	0.2326
109	Y	H	0.7805
110	N	H	-0.3172
113	Y	H	0.3321
114	A	H	0.0000
115	M	H	0.0000
116	D	H	-0.3100
117	Y	H	0.1609
118	W	H	-0.0833
119	G	H	0.0000
120	Q	H	-1.0648
121	G	H	-0.6920
122	T	H	0.0000
123	S	H	0.0414
124	V	H	0.0000
125	T	H	0.0409
126	V	H	0.0000
127	S	H	-0.6502
128	S	H	-0.8202
1	Q	L	-0.8925
2	I	L	0.0000
3	V	L	0.9458
4	L	L	0.0000
5	S	L	-0.6688
6	Q	L	-0.5406
7	S	L	-0.4026
8	P	L	0.2144
9	A	L	0.5424
10	I	L	1.3602
11	L	L	0.3191
12	S	L	-0.7517
13	A	L	0.0000
14	S	L	-2.2555
15	P	L	-2.2940
16	G	L	-2.7782
17	E	L	-3.7677
18	K	L	-3.6808
19	V	L	0.0000
20	T	L	-0.4770
21	M	L	0.0000
22	T	L	-0.7148
23	C	L	0.0000
24	R	L	-1.9023
25	A	L	0.0000
26	S	L	-0.3537
27	S	L	-0.2994
28	S	L	-0.4315
29	V	L	0.0000
37	S	L	0.2293
38	Y	L	0.6270
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	-0.7941
45	K	L	-1.0236
46	P	L	-0.7370
47	G	L	-0.8709
48	S	L	-0.8711
49	S	L	-0.6464
50	P	L	0.0000
51	K	L	-0.8212
52	P	L	-0.4062
53	W	L	0.0000
54	I	L	0.0000
55	Y	L	0.2048
56	A	L	0.0000
57	T	L	0.0000
65	S	L	-0.3120
66	N	L	-0.4545
67	L	L	0.0476
68	A	L	-0.2641
69	S	L	-0.4613
70	G	L	-0.5100
71	V	L	0.0000
72	P	L	-0.2563
74	A	L	-0.1725
75	R	L	-1.3154
76	F	L	0.0000
77	S	L	-0.4013
78	G	L	-0.3738
79	S	L	-0.5075
80	G	L	-0.7752
83	S	L	-0.6555
84	G	L	-0.6459
85	T	L	-0.9388
86	S	L	-1.1320
87	Y	L	0.0000
88	S	L	-0.6234
89	F	L	0.0000
90	T	L	-0.7951
91	I	L	0.0000
92	S	L	-2.4678
93	R	L	-3.8655
94	V	L	0.0000
95	E	L	-2.8242
96	A	L	-1.3997
97	E	L	-1.1962
98	D	L	0.0000
99	A	L	-1.0522
100	A	L	0.0000
101	T	L	-0.5599
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	0.4650
108	T	L	0.5678
109	F	L	0.4763
114	N	L	-0.8484
115	P	L	-0.8923
116	P	L	0.0000
117	T	L	0.0516
118	F	L	0.0000
119	G	L	0.0000
120	G	L	-0.8000
121	G	L	-0.3524
122	T	L	0.0000
123	R	L	-0.6458
124	L	L	0.0000
125	E	L	-1.2472
126	I	L	-1.2710
127	K	L	-1.8146