Project name: Zolbetuximab

Chain sequence(s)	H: QVQLQQPGAELVRPGASVKLSCKASGYTFTSYWINWVKQRPGQGLEWIGNIYPSDSYTNYNQKFKDKATLTVDKSSSTAYMQLSSPTSEDSAVYYCTRSWRGNSFDYWGQGTTLTVSS; L: DIVMTQSPSSLTVTAGEKVTMSCKSSQSLLNSGNQKNYLTWYQQKPGQPPKLLIYWASTRESGVPDRFTGSGSGTDFTLTISSVQAEDLAVYYCQNDYSYPFTFGSGTKLEIK
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                                          (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:09)

• Minimal score value: -3.4454
• Maximal score value: 0.9022
• Average score: -0.607
• Total score value: -140.2215

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	-1.4166
2	V	H	-0.8308
3	Q	H	-1.6170
4	L	H	0.0000
5	Q	H	-2.0509
6	Q	H	-1.4039
7	P	H	-1.0205
8	G	H	-1.0054
9	A	H	-0.1565
11	E	H	-0.1447
12	L	H	0.7339
13	V	H	0.0000
14	R	H	-1.9303
15	P	H	-1.3972
16	G	H	-1.2267
17	A	H	-1.0118
18	S	H	-1.1136
19	V	H	0.0000
20	K	H	-1.3088
21	L	H	0.0000
22	S	H	-0.6469
23	C	H	0.0000
24	K	H	-1.3643
25	A	H	0.0000
26	S	H	-1.0637
27	G	H	-0.9298
28	Y	H	-0.3195
29	T	H	-0.0425
30	F	H	0.0000
35	T	H	-0.3776
36	S	H	-0.0179
37	Y	H	0.1657
38	W	H	0.4219
39	I	H	0.0000
40	N	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	K	H	-0.6383
44	Q	H	-0.9887
45	R	H	-1.5614
46	P	H	-1.1017
47	G	H	-1.3807
48	Q	H	-1.9304
49	G	H	-1.2230
50	L	H	0.0000
51	E	H	-1.1996
52	W	H	0.0000
53	I	H	0.0000
54	G	H	0.0000
55	N	H	0.0000
56	I	H	0.0000
57	Y	H	0.3852
58	P	H	0.0000
59	S	H	-0.8184
62	D	H	-1.5056
63	S	H	-0.3781
64	Y	H	0.7918
65	T	H	0.5065
66	N	H	0.1529
67	Y	H	-0.8142
68	N	H	0.0000
69	Q	H	-2.8697
70	K	H	-3.0964
71	F	H	0.0000
72	K	H	-3.4454
74	D	H	-3.2551
75	K	H	-2.2957
76	A	H	0.0000
77	T	H	-0.9809
78	L	H	0.0000
79	T	H	-0.0676
80	V	H	-0.5442
81	D	H	-1.0539
82	K	H	-1.6113
83	S	H	-0.8993
84	S	H	-0.7691
85	S	H	-0.8345
86	T	H	0.0000
87	A	H	0.0000
88	Y	H	-0.2450
89	M	H	0.0000
90	Q	H	-1.0982
91	L	H	0.0000
92	S	H	-1.1111
93	S	H	-0.9929
94	P	H	0.0000
95	T	H	-1.2926
96	S	H	-1.3510
97	E	H	-1.9924
98	D	H	0.0000
99	S	H	-0.7215
100	A	H	0.0000
101	V	H	-0.1417
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	S	H	0.0000
108	W	H	-0.0920
109	R	H	-1.5357
110	G	H	-0.8209
113	N	H	-0.5288
114	S	H	0.0000
115	F	H	0.0000
116	D	H	0.0695
117	Y	H	0.2687
118	W	H	-0.4782
119	G	H	0.0000
120	Q	H	-1.7912
121	G	H	0.0000
122	T	H	0.0000
123	T	H	-0.1672
124	L	H	0.0000
125	T	H	-0.1959
126	V	H	0.0000
127	S	H	-0.7090
128	S	H	-0.8353
1	D	L	-1.3064
2	I	L	-0.2280
3	V	L	0.9022
4	M	L	0.0000
5	T	L	-0.3191
6	Q	L	0.0000
7	S	L	-0.6810
8	P	L	-0.5358
9	S	L	-0.6307
10	S	L	-0.6639
11	L	L	-0.4610
12	T	L	-0.5929
13	V	L	0.0000
14	T	L	-1.3251
15	A	L	-1.3225
16	G	L	-1.3438
17	E	L	-2.0777
18	K	L	-2.3623
19	V	L	0.0000
20	T	L	-0.4989
21	M	L	0.0000
22	S	L	-0.7310
23	C	L	0.0000
24	K	L	-1.7147
25	S	L	0.0000
26	S	L	-0.7955
27	Q	L	-1.4469
28	S	L	-1.0202
29	L	L	0.0000
30	L	L	-0.8312
31	N	L	-1.3601
32	S	L	-1.4770
33	G	L	-1.6315
34	N	L	-2.3076
35	Q	L	-2.3382
36	K	L	-1.7167
37	N	L	-0.8176
38	Y	L	-0.1425
39	L	L	0.0000
40	T	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	Q	L	0.0000
44	Q	L	-0.8064
45	K	L	-1.1631
46	P	L	-0.8071
47	G	L	-1.2663
48	Q	L	-1.7175
49	P	L	-1.1515
50	P	L	0.0000
51	K	L	-1.1879
52	L	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	-0.1471
56	W	L	-0.2153
57	A	L	0.0000
65	S	L	-0.5189
66	T	L	-0.4268
67	R	L	-1.2055
68	E	L	-0.9442
69	S	L	-0.7574
70	G	L	-0.9820
71	V	L	0.0000
72	P	L	-1.3663
74	D	L	-2.2097
75	R	L	-1.5844
76	F	L	0.0000
77	T	L	-0.8060
78	G	L	0.0000
79	S	L	-0.5874
80	G	L	-0.9854
83	S	L	-1.0530
84	G	L	-1.1271
85	T	L	-1.4547
86	D	L	-1.9059
87	F	L	0.0000
88	T	L	-0.6584
89	L	L	0.0000
90	T	L	-0.5377
91	I	L	0.0000
92	S	L	-1.5077
93	S	L	-1.5802
94	V	L	0.0000
95	Q	L	-1.2602
96	A	L	-0.9696
97	E	L	-1.6041
98	D	L	0.0000
99	L	L	0.1172
100	A	L	0.0000
101	V	L	-0.1495
102	Y	L	0.0000
103	Y	L	0.0000
104	C	L	0.0000
105	Q	L	0.0000
106	N	L	0.0000
107	D	L	0.0000
108	Y	L	0.2541
109	S	L	0.1443
114	Y	L	0.5018
115	P	L	-0.3424
116	F	L	0.0000
117	T	L	0.0578
118	F	L	0.0000
119	G	L	0.0000
120	S	L	-0.5166
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-1.0087
124	L	L	0.0000
125	E	L	-0.4127
126	I	L	-0.6925
127	K	L	-1.6373