Project name: 5420b1ef4248f4e [mutate: VT95A] [mutate: TS95A]

Chain sequence(s)	A: EVQLVESGGALVKPGGSLRLSCAASGFTFTEAWMHWVRQAPGKQLEWVAQIKDRSQTYATYYAESVKGRFTISRDDSKNTLYLQMNSLKTEDTATYYCRGVYYANAPFDYWGQGTLVTVSSGGGGSGGGGSGGGGSDIVMTQSPLSLPVTPGEPASISCRSSQSLVHNTGNTYLSWYLQKPGQSPQSLIYKVSNRASGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCGQGTQAPFTFGSGTKVEIK
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	TS95A
Energy difference between WT (input) and mutated protein (by FoldX)	0.83805 kcal/mol

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 A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:01:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)

• Minimal score value: -3.3092
• Maximal score value: 1.5977
• Average score: -0.6889
• Total score value: -170.8388

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	-2.1777
2	V	A	-1.3696
3	Q	A	-1.4152
4	L	A	0.0000
5	V	A	0.8798
6	E	A	0.0000
7	S	A	-0.1609
8	G	A	-0.6415
9	G	A	0.2531
10	A	A	0.8609
11	L	A	1.4107
12	V	A	-0.2192
13	K	A	-1.8326
14	P	A	-1.7122
15	G	A	-1.4293
16	G	A	-1.0433
17	S	A	-1.2605
18	L	A	-0.7688
19	R	A	-1.8407
20	L	A	0.0000
21	S	A	-0.3614
22	C	A	0.0000
23	A	A	-0.1955
24	A	A	0.0000
25	S	A	-1.1170
26	G	A	-1.2956
27	F	A	-0.6716
28	T	A	-0.5728
29	F	A	0.0000
30	T	A	-1.3823
31	E	A	-1.7847
32	A	A	0.0000
33	W	A	-0.1877
34	M	A	0.0000
35	H	A	0.0000
36	W	A	0.0000
37	V	A	0.0000
38	R	A	0.0000
39	Q	A	-0.9137
40	A	A	-1.2772
41	P	A	-1.1762
42	G	A	-1.5418
43	K	A	-2.4350
44	Q	A	-1.7367
45	L	A	0.0000
46	E	A	-1.0947
47	W	A	0.0000
48	V	A	0.0000
49	A	A	0.0000
50	Q	A	0.0000
51	I	A	0.0000
52	K	A	-0.7455
53	D	A	0.0000
54	R	A	-2.3624
55	S	A	-1.6398
56	Q	A	-1.4782
57	T	A	-0.9952
58	Y	A	-0.5256
59	A	A	-0.2471
60	T	A	0.2145
61	Y	A	0.1618
62	Y	A	-0.5924
63	A	A	-1.2859
64	E	A	-2.6603
65	S	A	-1.9765
66	V	A	0.0000
67	K	A	-2.4934
68	G	A	-1.7183
69	R	A	-1.5025
70	F	A	0.0000
71	T	A	-0.7561
72	I	A	0.0000
73	S	A	-0.3193
74	R	A	-0.8547
75	D	A	-1.4837
76	D	A	-1.8047
77	S	A	-1.4908
78	K	A	-2.3358
79	N	A	-1.6851
80	T	A	-0.9829
81	L	A	0.0000
82	Y	A	-0.5459
83	L	A	0.0000
84	Q	A	-1.2226
85	M	A	0.0000
86	N	A	-1.3579
87	S	A	-1.2073
88	L	A	0.0000
89	K	A	-2.1085
90	T	A	-1.9480
91	E	A	-2.5119
92	D	A	0.0000
93	T	A	-0.3950
94	A	A	0.0000
95	S	A	0.3344	mutated: TS95A
96	Y	A	0.0000
97	Y	A	0.0000
98	C	A	0.0000
99	R	A	0.0000
100	G	A	0.0000
101	V	A	0.0000
102	Y	A	0.0849
103	Y	A	0.1014
104	A	A	-0.4781
105	N	A	-1.1088
106	A	A	-0.3817
107	P	A	-0.1158
108	F	A	0.3741
109	D	A	0.0000
110	Y	A	0.0756
111	W	A	0.0000
112	G	A	0.0000
113	Q	A	-1.3497
114	G	A	0.0000
115	T	A	0.4974
116	L	A	1.5977
117	V	A	0.0000
118	T	A	0.3738
119	V	A	0.0000
120	S	A	-1.1832
121	S	A	-1.2544
122	G	A	-1.1006
123	G	A	-1.1340
124	G	A	-1.1692
125	G	A	-1.1856
126	S	A	-0.9873
127	G	A	-1.4089
128	G	A	-1.4952
129	G	A	-1.5099
130	G	A	-1.3978
131	S	A	-1.2154
132	G	A	-1.1683
133	G	A	-1.6836
134	G	A	-1.4912
135	G	A	-1.6233
136	S	A	-1.0542
137	D	A	-1.4000
138	I	A	0.0000
139	V	A	0.8358
140	M	A	0.0000
141	T	A	-0.3541
142	Q	A	0.0000
143	S	A	-0.1258
144	P	A	0.3757
145	L	A	1.2201
146	S	A	0.1345
147	L	A	-0.2149
148	P	A	-0.9691
149	V	A	0.0000
150	T	A	-1.4787
151	P	A	-1.7124
152	G	A	-1.9712
153	E	A	-2.4296
154	P	A	-2.1770
155	A	A	0.0000
156	S	A	-0.7201
157	I	A	0.0000
158	S	A	-0.8523
159	C	A	0.0000
160	R	A	-2.3251
161	S	A	0.0000
162	S	A	-0.9399
163	Q	A	-1.4235
164	S	A	-0.7803
165	L	A	0.0000
166	V	A	0.6459
167	H	A	-0.4974
168	N	A	-1.2519
169	T	A	-0.8114
170	G	A	-0.6701
171	N	A	-0.4730
172	T	A	-0.0305
173	Y	A	0.0580
174	L	A	0.0000
175	S	A	0.0000
176	W	A	0.0000
177	Y	A	0.0000
178	L	A	0.0000
179	Q	A	0.0000
180	K	A	-1.6847
181	P	A	-1.1115
182	G	A	-1.5208
183	Q	A	-2.1646
184	S	A	-1.5003
185	P	A	0.0000
186	Q	A	-0.9635
187	S	A	0.0000
188	L	A	0.0000
189	I	A	0.0000
190	Y	A	-0.4631
191	K	A	-0.7584
192	V	A	-0.6101
193	S	A	-0.9554
194	N	A	-1.4362
195	R	A	-1.9200
196	A	A	-0.8856
197	S	A	-0.7174
198	G	A	-0.8912
199	V	A	-0.9814
200	P	A	-1.2790
201	D	A	-2.3937
202	R	A	-2.0717
203	F	A	0.0000
204	S	A	-1.3027
205	G	A	0.0000
206	S	A	-0.7711
207	G	A	-1.0294
208	S	A	-0.6730
209	G	A	-0.7133
210	T	A	-1.4958
211	D	A	-2.1492
212	F	A	0.0000
213	T	A	-0.9845
214	L	A	0.0000
215	K	A	-1.5234
216	I	A	0.0000
217	S	A	-2.2917
218	R	A	-3.3092
219	V	A	0.0000
220	E	A	-2.5802
221	A	A	-1.4276
222	E	A	-2.2240
223	D	A	0.0000
224	V	A	-0.8548
225	G	A	0.0000
226	V	A	-0.0920
227	Y	A	0.0000
228	Y	A	0.0000
229	C	A	0.0000
230	G	A	0.0000
231	Q	A	0.0000
232	G	A	-0.4139
233	T	A	0.0000
234	Q	A	-1.1274
235	A	A	-0.5999
236	P	A	-0.8623
237	F	A	0.0000
238	T	A	-0.1352
239	F	A	0.0000
240	G	A	0.0000
241	S	A	-0.3527
242	G	A	0.0000
243	T	A	0.0000
244	K	A	-0.4738
245	V	A	0.0000
246	E	A	-1.2190
247	I	A	-0.7696
248	K	A	-1.6914