Project name: 3C8 opti sol [mutate: YD59A]

Chain sequence(s)	A: EVQLLESGGGLVQPGGSLRLSCAASGFTFSDYAMSWVRQAPGRGLEWVSSISSDDGSIYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARTLIPFDYWGQGTLVTVSSGGGGSGGGGSGGGGSQSVLTQPPSASGTPGQRVTISCSGSSSNIGSNAVSWYQQLPGTAPKLLIYYNSHRPSGVPDRFSGSKSGTSASLAISGLRSEDEADYYCGSWDYSLSAYVFGGGTKLTVLG
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	YD59A
Energy difference between WT (input) and mutated protein (by FoldX)	-1.6207 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 minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:03:15)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:34)

• Minimal score value: -3.9243
• Maximal score value: 2.7272
• Average score: -0.6142
• Total score value: -148.641

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	E	A	-2.0683
2	V	A	-1.3849
3	Q	A	-1.3986
4	L	A	0.0000
5	L	A	0.5637
6	E	A	0.0000
7	S	A	-0.3110
8	G	A	-0.2490
9	G	A	0.0000
10	G	A	1.0145
11	L	A	1.4955
12	V	A	-0.0061
13	Q	A	-1.1649
14	P	A	-1.3572
15	G	A	-1.3011
16	G	A	-0.8268
17	S	A	-1.1520
18	L	A	-0.5675
19	R	A	-1.6817
20	L	A	0.0000
21	S	A	-0.3243
22	C	A	0.0000
23	A	A	-0.1582
24	A	A	0.0000
25	S	A	-0.9106
26	G	A	-1.2489
27	F	A	0.0000
28	T	A	-0.8970
29	F	A	0.0000
30	S	A	-2.5808
31	D	A	-2.2583
32	Y	A	-0.4006
33	A	A	0.0000
34	M	A	0.0000
35	S	A	0.0000
36	W	A	0.0000
37	V	A	0.0000
38	R	A	-0.7367
39	Q	A	-0.7990
40	A	A	-1.1004
41	P	A	-0.9754
42	G	A	-1.0656
43	R	A	-1.4009
44	G	A	0.0000
45	L	A	0.0000
46	E	A	-0.7394
47	W	A	-0.2376
48	V	A	0.0000
49	S	A	0.0000
50	S	A	-0.0001
51	I	A	0.0000
52	S	A	-0.8562
53	S	A	-2.1666
54	D	A	-3.8241
55	D	A	-3.4787
56	G	A	-1.7693
57	S	A	-0.8789
58	I	A	0.3481
59	D	A	-0.0991	mutated: YD59A
60	Y	A	-0.4218
61	A	A	-0.9682
62	D	A	-1.7939
63	S	A	-1.6418
64	V	A	0.0000
65	K	A	-2.2710
66	G	A	-1.7021
67	R	A	-1.8500
68	F	A	0.0000
69	T	A	-0.4949
70	I	A	0.0000
71	S	A	-1.0741
72	R	A	0.0000
73	D	A	-3.6411
74	N	A	-3.9243
75	S	A	-2.4451
76	K	A	-3.1120
77	N	A	-2.6061
78	T	A	0.0000
79	L	A	0.0000
80	Y	A	-0.4009
81	L	A	0.0000
82	Q	A	-1.0465
83	M	A	0.0000
84	N	A	-1.5919
85	S	A	-1.3111
86	L	A	0.0000
87	R	A	-2.8397
88	A	A	-2.1112
89	E	A	-2.5268
90	D	A	0.0000
91	T	A	-0.5114
92	A	A	0.0000
93	V	A	0.5632
94	Y	A	0.0000
95	Y	A	0.0000
96	C	A	0.0000
97	A	A	0.0000
98	R	A	0.2172
99	T	A	0.0000
100	L	A	2.0575
101	I	A	2.7272
102	P	A	1.4902
103	F	A	0.0000
104	D	A	-0.6452
105	Y	A	-0.6773
106	W	A	0.0000
107	G	A	0.0000
108	Q	A	-1.0454
109	G	A	-0.1538
110	T	A	0.0000
111	L	A	1.7274
112	V	A	0.0000
113	T	A	0.8096
114	V	A	-0.6904
115	S	A	-0.5375
116	S	A	-1.1889
117	G	A	-1.0391
118	G	A	-1.1234
119	G	A	-1.2289
120	G	A	-1.1277
121	S	A	-1.3235
122	G	A	-1.0713
123	G	A	-1.4223
124	G	A	-1.2223
125	G	A	-1.2026
126	S	A	-1.2155
127	G	A	-1.3422
128	G	A	-1.2184
129	G	A	-1.4338
130	G	A	-0.9695
131	S	A	-0.5720
132	Q	A	-0.2493
133	S	A	0.6632
134	V	A	1.4982
135	L	A	0.0000
136	T	A	0.0667
137	Q	A	0.0000
138	P	A	-0.7501
139	P	A	-0.8383
140	S	A	-0.9411
141	A	A	-0.5199
142	S	A	-0.4305
143	G	A	0.0000
144	T	A	-0.8203
145	P	A	-1.7661
146	G	A	-2.3171
147	Q	A	-2.6382
148	R	A	-2.7179
149	V	A	-1.1223
150	T	A	-0.5466
151	I	A	0.0000
152	S	A	-0.5436
153	C	A	0.0000
154	S	A	-0.2173
155	G	A	0.0000
156	S	A	0.4624
157	S	A	0.1760
158	S	A	0.2629
159	N	A	0.0000
160	I	A	1.4242
161	G	A	0.3835
162	S	A	0.2668
163	N	A	0.0000
164	A	A	0.0000
165	V	A	0.0000
166	S	A	0.2075
167	W	A	0.0000
168	Y	A	0.0000
169	Q	A	-1.0656
170	Q	A	0.0000
171	L	A	-0.9648
172	P	A	-0.5677
173	G	A	-0.6354
174	T	A	-0.7669
175	A	A	-0.9209
176	P	A	0.0000
177	K	A	-1.6908
178	L	A	-0.8168
179	L	A	0.0000
180	I	A	0.0000
181	Y	A	-0.0760
182	Y	A	0.7984
183	N	A	0.0000
184	S	A	-0.7771
185	H	A	-1.0340
186	R	A	-1.3698
187	P	A	-0.7112
188	S	A	-0.7229
189	G	A	-0.7162
190	V	A	-0.9687
191	P	A	-1.7676
192	D	A	-2.9344
193	R	A	-3.3866
194	F	A	0.0000
195	S	A	-1.2014
196	G	A	0.0000
197	S	A	-1.1303
198	K	A	-1.9354
199	S	A	-1.1459
200	G	A	-0.5718
201	T	A	-0.2209
202	S	A	-0.6869
203	A	A	0.0000
204	S	A	-0.7736
205	L	A	0.0000
206	A	A	-0.6386
207	I	A	0.0000
208	S	A	-2.3932
209	G	A	-2.4984
210	L	A	0.0000
211	R	A	-3.3995
212	S	A	-2.3588
213	E	A	-3.0850
214	D	A	-2.7414
215	E	A	-2.5894
216	A	A	0.0000
217	D	A	-1.3817
218	Y	A	0.0000
219	Y	A	0.0000
220	C	A	0.0000
221	G	A	0.0000
222	S	A	0.5428
223	W	A	0.7133
224	D	A	0.5731
225	Y	A	1.3081
226	S	A	1.1698
227	L	A	1.7250
228	S	A	0.7416
229	A	A	0.0000
230	Y	A	0.0000
231	V	A	0.6018
232	F	A	0.4608
233	G	A	0.0000
234	G	A	-0.4821
235	G	A	-0.9405
236	T	A	0.0000
237	K	A	-1.8186
238	L	A	0.0000
239	T	A	-1.0301
240	V	A	0.0000
241	L	A	0.8007
242	G	A	-0.0537