Project name: Nb48-1 [mutate: CS106A]

Chain sequence(s)	A: QVQLVESGGLPVQAGGSLKLSCAASAGLRAGPIHYGWFRQAPGKEREGVAVESDDTALGFATYADSVKGRFTISQDNSKNTVYLQMNSLRPEDTAVYYCAASIRRCTWYHPTQYNYWGQGTQVTVSS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	CS106A
Energy difference between WT (input) and mutated protein (by FoldX)	0.328854 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:02:05)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:02:10)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:54)

• Minimal score value: -3.6081
• Maximal score value: 1.2458
• Average score: -0.7452
• Total score value: -94.6455

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	A	-1.4174
2	V	A	-1.2114
3	Q	A	-0.9304
4	L	A	0.0000
5	V	A	0.9839
6	E	A	0.0000
7	S	A	-0.0930
8	G	A	-0.5087
9	G	A	-0.1745
10	L	A	0.8808
11	P	A	0.0620
12	V	A	-0.4522
13	Q	A	-1.6798
14	A	A	-1.6884
15	G	A	-1.3267
16	G	A	-1.0784
17	S	A	-1.3022
18	L	A	-0.8895
19	K	A	-1.9160
20	L	A	0.0000
21	S	A	-0.3958
22	C	A	0.0000
23	A	A	-0.1575
24	A	A	0.0000
25	S	A	-0.6217
26	A	A	-0.9206
27	G	A	-1.2377
28	L	A	-1.0978
29	R	A	-1.8021
30	A	A	-0.9848
31	G	A	-1.0960
32	P	A	-1.1094
33	I	A	-0.9289
34	H	A	0.0000
35	Y	A	0.0000
36	G	A	0.0000
37	W	A	0.0000
38	F	A	0.0000
39	R	A	0.0000
40	Q	A	-2.1613
41	A	A	-2.0318
42	P	A	-1.4138
43	G	A	-1.9511
44	K	A	-3.3666
45	E	A	-3.6081
46	R	A	-2.8918
47	E	A	-2.1132
48	G	A	0.0000
49	V	A	0.0000
50	A	A	0.0000
51	V	A	0.0000
52	E	A	-0.4724
53	S	A	0.0000
54	D	A	-1.2354
55	D	A	-0.5432
56	T	A	-0.0375
57	A	A	0.5060
58	L	A	1.2458
59	G	A	0.1208
60	F	A	0.3684
61	A	A	-0.0193
62	T	A	-0.1321
63	Y	A	-0.7912
64	A	A	0.0000
65	D	A	-2.5069
66	S	A	-1.7431
67	V	A	0.0000
68	K	A	-2.6452
69	G	A	-1.7741
70	R	A	-1.6079
71	F	A	0.0000
72	T	A	-0.9800
73	I	A	0.0000
74	S	A	-0.7550
75	Q	A	-1.4824
76	D	A	-2.1143
77	N	A	-2.5621
78	S	A	-1.9640
79	K	A	-2.6022
80	N	A	-1.8948
81	T	A	0.0000
82	V	A	0.0000
83	Y	A	-0.6798
84	L	A	0.0000
85	Q	A	-1.5527
86	M	A	0.0000
87	N	A	-1.4707
88	S	A	-1.1708
89	L	A	0.0000
90	R	A	-2.2757
91	P	A	-1.8835
92	E	A	-2.3003
93	D	A	0.0000
94	T	A	-1.1538
95	A	A	0.0000
96	V	A	-0.6056
97	Y	A	0.0000
98	Y	A	-0.2359
99	C	A	0.0000
100	A	A	0.0000
101	A	A	0.0000
102	S	A	0.0000
103	I	A	-0.9810
104	R	A	-2.3022
105	R	A	-2.5405
106	S	A	0.0000	mutated: CS106A
107	T	A	-0.2272
108	W	A	0.4401
109	Y	A	0.9278
110	H	A	-0.2904
111	P	A	-0.4519
112	T	A	-0.3898
113	Q	A	-1.0747
114	Y	A	0.0000
115	N	A	-0.9266
116	Y	A	-0.2848
117	W	A	0.0030
118	G	A	-0.0990
119	Q	A	-0.8587
120	G	A	0.0000
121	T	A	-0.3829
122	Q	A	-0.8672
123	V	A	0.0000
124	T	A	-0.5921
125	V	A	0.0000
126	S	A	-1.2599
127	S	A	-0.9047