Project name: Siltuximab

Chain sequence(s)	H: EVQLVESGGKLLKPGGSLKLSCAASGFTFSSFAMSWFRQSPEKRLEWVAEISSGGSYTYYPDTVTGRFTISRDNAKNTLYLEMSSLRSEDTAMYYCARGLWGYYALDYWGQGTSVTVSS; L: QIVLIQSPAIMSASPGEKVTMTCSASSSVSYMYWYQQKPGSSPRLLIYDTSNLASGVPVRFSGSGSGTSYSLTISRMEAEDAATYYCQQWSGYPYTFGGGTKLEIK
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                                          (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)

• Minimal score value: -3.4938
• Maximal score value: 2.0859
• Average score: -0.3729
• Total score value: -83.8975

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	-1.9889
2	V	H	-0.9258
3	Q	H	-0.7738
4	L	H	0.0000
5	V	H	1.0050
6	E	H	0.0000
7	S	H	-0.4995
8	G	H	-1.0225
9	G	H	-1.0645
11	K	H	-1.3123
12	L	H	0.0528
13	L	H	-0.7577
14	K	H	-1.8562
15	P	H	-1.7296
16	G	H	-1.3812
17	G	H	-1.0242
18	S	H	-1.0072
19	L	H	0.0000
20	K	H	-1.5263
21	L	H	0.0000
22	S	H	-0.2291
23	C	H	0.0000
24	A	H	-0.0659
25	A	H	0.0000
26	S	H	-0.7071
27	G	H	-1.1751
28	F	H	-0.4865
29	T	H	-0.2504
30	F	H	0.0000
35	S	H	-0.8167
36	S	H	-0.0631
37	F	H	0.0000
38	A	H	0.0000
39	M	H	0.0000
40	S	H	0.0000
41	W	H	0.0000
42	F	H	0.0000
43	R	H	0.0000
44	Q	H	0.0000
45	S	H	0.0000
46	P	H	-2.0038
47	E	H	-3.0956
48	K	H	-3.1611
49	R	H	-2.5639
50	L	H	0.0000
51	E	H	-0.6268
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	S	H	0.3352
58	S	H	-0.1762
59	G	H	-0.5974
62	G	H	-0.2947
63	S	H	0.1543
64	Y	H	1.2627
65	T	H	1.0449
66	Y	H	1.5303
67	Y	H	0.3448
68	P	H	0.0000
69	D	H	-1.9076
70	T	H	-1.1817
71	V	H	0.0000
72	T	H	-0.7024
74	G	H	-0.8618
75	R	H	-0.8586
76	F	H	0.0000
77	T	H	-0.4130
78	I	H	0.0000
79	S	H	-0.2810
80	R	H	-0.9469
81	D	H	-1.3803
82	N	H	-1.5636
83	A	H	-1.2997
84	K	H	-2.2373
85	N	H	-1.7611
86	T	H	-0.9384
87	L	H	0.0000
88	Y	H	-0.3870
89	L	H	0.0000
90	E	H	-1.2044
91	M	H	0.0000
92	S	H	-0.9925
93	S	H	-1.0946
94	L	H	0.0000
95	R	H	-2.2067
96	S	H	-1.9242
97	E	H	-2.3137
98	D	H	0.0000
99	T	H	-0.8895
100	A	H	0.0000
101	M	H	-0.1905
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	L	H	1.2016
109	W	H	1.4674
110	G	H	0.7425
112	Y	H	1.4135
113	Y	H	1.1402
114	A	H	0.0000
115	L	H	0.0000
116	D	H	-0.0165
117	Y	H	0.4384
118	W	H	0.0636
119	G	H	0.0000
120	Q	H	-0.9860
121	G	H	-0.3337
122	T	H	0.0000
123	S	H	-0.5696
124	V	H	0.0000
125	T	H	-0.6455
126	V	H	0.0000
127	S	H	-0.7995
128	S	H	-0.7330
1	Q	L	-0.7240
2	I	L	0.7274
3	V	L	1.9013
4	L	L	0.0000
5	I	L	2.0859
6	Q	L	0.0000
7	S	L	0.3943
8	P	L	0.5616
9	A	L	0.8098
10	I	L	1.5630
11	M	L	0.6242
12	S	L	-0.3398
13	A	L	0.0000
14	S	L	-1.8100
15	P	L	-2.1488
16	G	L	-2.5541
17	E	L	-3.3637
18	K	L	-3.2834
19	V	L	0.0000
20	T	L	-0.6117
21	M	L	0.0000
22	T	L	0.0477
23	C	L	0.0000
24	S	L	0.5381
25	A	L	0.0000
26	S	L	0.4412
27	S	L	-0.1863
28	S	L	-0.4505
29	V	L	0.0000
37	S	L	-0.1153
38	Y	L	0.5025
39	M	L	0.0000
40	Y	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	Q	L	0.0000
44	Q	L	-0.9591
45	K	L	-1.4092
46	P	L	-0.8269
47	G	L	-0.9400
48	S	L	-1.0032
49	S	L	-0.8310
50	P	L	0.0000
51	R	L	-0.9966
52	L	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	0.3797
56	D	L	0.0000
57	T	L	-0.1378
65	S	L	-0.4411
66	N	L	-0.5950
67	L	L	0.3347
68	A	L	-0.1062
69	S	L	-0.4624
70	G	L	-0.2787
71	V	L	0.0000
72	P	L	0.6237
74	V	L	1.6259
75	R	L	-0.2249
76	F	L	0.0000
77	S	L	-0.0202
78	G	L	0.0000
79	S	L	-0.5718
80	G	L	-0.6116
83	S	L	-0.5470
84	G	L	-0.5654
85	T	L	-0.5155
86	S	L	-0.4153
87	Y	L	0.0000
88	S	L	-0.3572
89	L	L	0.0000
90	T	L	-0.7664
91	I	L	0.0000
92	S	L	-1.9138
93	R	L	-3.4938
94	M	L	0.0000
95	E	L	-2.5700
96	A	L	-1.5051
97	E	L	-2.1622
98	D	L	0.0000
99	A	L	-1.1412
100	A	L	0.0000
101	T	L	-0.6979
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	0.5444
108	S	L	0.2301
109	G	L	0.0718
114	Y	L	0.5681
115	P	L	0.0326
116	Y	L	0.0000
117	T	L	0.2446
118	F	L	0.0000
119	G	L	0.0000
120	G	L	-0.5466
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-0.4214
124	L	L	0.0000
125	E	L	-0.3998
126	I	L	-0.5677
127	K	L	-1.5543