Project name: 31342a226331ec0 [mutate: SR21A, RV19A]

Chain sequence(s)	A: EVQLVESGGGLVQPGRSLRLSCAASGFTFDDYAMHWVRQAPGKGLEWVSGISWNSGSIGYADSVKGRFTISRDNAKNSLYLQMNSLRAEDTALYYCAKDSRGYGDYRLGGAYWGQGTLVTVSSGGGGSGGGGSGGGGSEIVMTQSPATLSVSPGERATLSCRASQSVSSNLAWYQQKPGQAPRLLIYGASTRATGIPARFSGSGSGTEFTLTISSLQSEDFAVYYCQQYNNWPWTFGQGTKVEIK
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	SR21A,RV19A
Energy difference between WT (input) and mutated protein (by FoldX)	0.219542 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                                                       (00:00:58)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)

• Minimal score value: -2.8685
• Maximal score value: 1.4804
• Average score: -0.6285
• Total score value: -153.9892

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	-2.1974
2	V	A	-1.4114
3	Q	A	-1.3833
4	L	A	0.0000
5	V	A	0.9707
6	E	A	0.0000
7	S	A	-0.1354
8	G	A	-0.2144
9	G	A	0.4286
10	G	A	0.9120
11	L	A	1.4804
12	V	A	-0.2553
13	Q	A	-1.4769
14	P	A	-1.8527
15	G	A	-2.0315
16	R	A	-2.6553
17	S	A	-1.3475
18	L	A	0.3217
19	V	A	0.9972	mutated: RV19A
20	L	A	0.0000
21	R	A	-0.7823	mutated: SR21A
22	C	A	0.0000
23	A	A	-0.3434
24	A	A	0.0000
25	S	A	-1.0727
26	G	A	-1.3430
27	F	A	-0.8162
28	T	A	-0.5969
29	F	A	0.0000
30	D	A	-2.0071
31	D	A	-1.1454
32	Y	A	0.0000
33	A	A	0.0000
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	-0.7697
40	A	A	-1.1399
41	P	A	-1.0067
42	G	A	-1.4527
43	K	A	-2.4266
44	G	A	-1.6293
45	L	A	0.0000
46	E	A	-1.2658
47	W	A	0.0000
48	V	A	0.0000
49	S	A	0.0000
50	G	A	0.0000
51	I	A	0.0000
52	S	A	-0.3783
53	W	A	-1.0454
54	N	A	-1.6797
55	S	A	-0.9084
56	G	A	-0.6173
57	S	A	0.1187
58	I	A	1.1861
59	G	A	0.3920
60	Y	A	-0.4667
61	A	A	-1.4211
62	D	A	-2.7080
63	S	A	-1.9988
64	V	A	0.0000
65	K	A	-2.6160
66	G	A	-1.7464
67	R	A	-1.5601
68	F	A	0.0000
69	T	A	-0.3446
70	I	A	0.0000
71	S	A	-0.3700
72	R	A	-1.3398
73	D	A	-1.6700
74	N	A	-2.2230
75	A	A	-1.5678
76	K	A	-2.2854
77	N	A	-1.9428
78	S	A	0.0000
79	L	A	0.0000
80	Y	A	-0.2830
81	L	A	0.0000
82	Q	A	-0.2722
83	M	A	0.0000
84	N	A	-1.3974
85	S	A	-1.6542
86	L	A	0.0000
87	R	A	-2.3039
88	A	A	-1.6705
89	E	A	-2.3882
90	D	A	0.0000
91	T	A	-0.4174
92	A	A	0.0000
93	L	A	0.5096
94	Y	A	0.0000
95	Y	A	0.0000
96	C	A	0.0000
97	A	A	0.0000
98	K	A	0.0000
99	D	A	0.0000
100	S	A	0.0000
101	R	A	-0.8925
102	G	A	-0.3821
103	Y	A	0.6628
104	G	A	-0.1075
105	D	A	-0.3045
106	Y	A	0.2342
107	R	A	-1.3592
108	L	A	-0.4460
109	G	A	-0.4856
110	G	A	0.0000
111	A	A	0.0000
112	Y	A	0.0126
113	W	A	-0.1679
114	G	A	0.0000
115	Q	A	-1.0963
116	G	A	0.0000
117	T	A	0.2521
118	L	A	1.1269
119	V	A	0.0000
120	T	A	0.3763
121	V	A	0.0000
122	S	A	-0.8022
123	S	A	-0.9925
124	G	A	-1.0931
125	G	A	-1.1046
126	G	A	-1.1643
127	G	A	-1.1640
128	S	A	-0.9288
129	G	A	-1.3672
130	G	A	-1.3838
131	G	A	-1.4875
132	G	A	-1.1202
133	S	A	-1.0105
134	G	A	-1.1428
135	G	A	-1.7322
136	G	A	-1.5713
137	G	A	-1.6987
138	S	A	-1.2743
139	E	A	-1.7316
140	I	A	0.0000
141	V	A	0.6936
142	M	A	0.0000
143	T	A	-0.6553
144	Q	A	0.0000
145	S	A	-0.6996
146	P	A	-0.3234
147	A	A	-0.4655
148	T	A	-0.4757
149	L	A	-0.1690
150	S	A	-0.3728
151	V	A	0.0000
152	S	A	-1.2021
153	P	A	-1.4397
154	G	A	-1.9317
155	E	A	-2.7676
156	R	A	-2.8685
157	A	A	0.0000
158	T	A	-0.5487
159	L	A	0.0000
160	S	A	-0.9087
161	C	A	0.0000
162	R	A	-2.2740
163	A	A	0.0000
164	S	A	-1.0376
165	Q	A	-1.7525
166	S	A	-1.5212
167	V	A	0.0000
168	S	A	-0.9917
169	S	A	-0.8810
170	N	A	-0.8519
171	L	A	0.0000
172	A	A	0.0000
173	W	A	0.0000
174	Y	A	0.0000
175	Q	A	0.0000
176	Q	A	0.0000
177	K	A	-1.4865
178	P	A	-1.0275
179	G	A	-1.4718
180	Q	A	-2.1413
181	A	A	-1.4122
182	P	A	0.0000
183	R	A	-1.2937
184	L	A	-0.4300
185	L	A	0.0000
186	I	A	0.0000
187	Y	A	-0.2405
188	G	A	-0.5380
189	A	A	0.0000
190	S	A	-0.7008
191	T	A	-0.6479
192	R	A	-0.9831
193	A	A	0.0000
194	T	A	-0.6081
195	G	A	-0.5447
196	I	A	-0.4553
197	P	A	-0.3244
198	A	A	-0.3278
199	R	A	-0.6702
200	F	A	0.0000
201	S	A	-0.5315
202	G	A	0.0000
203	S	A	-0.7709
204	G	A	-1.2972
205	S	A	-1.3006
206	G	A	-1.4027
207	T	A	-1.9914
208	E	A	-2.7411
209	F	A	0.0000
210	T	A	-0.8736
211	L	A	0.0000
212	T	A	-0.5997
213	I	A	0.0000
214	S	A	-1.4413
215	S	A	-1.7851
216	L	A	0.0000
217	Q	A	-1.5489
218	S	A	-0.8875
219	E	A	-1.4836
220	D	A	0.0000
221	F	A	-0.1912
222	A	A	0.0000
223	V	A	-0.3024
224	Y	A	0.0000
225	Y	A	0.0000
226	C	A	0.0000
227	Q	A	0.0000
228	Q	A	0.0000
229	Y	A	0.0000
230	N	A	-1.0585
231	N	A	-1.0997
232	W	A	-0.1993
233	P	A	-0.6811
234	W	A	0.0000
235	T	A	0.0000
236	F	A	-0.0098
237	G	A	0.0000
238	Q	A	-1.4816
239	G	A	0.0000
240	T	A	0.0000
241	K	A	-1.1945
242	V	A	0.0000
243	E	A	-0.1860
244	I	A	0.8115
245	K	A	-0.9286