Project name: Leb-V3E [mutate: VE3L]

Chain sequence(s)	H: QVTLREESGPALVKPTQTLTLTCTVSGFSLSAYSVNWIRQPPGKALEWLAMIWGDGKIVYNSALKSRLTISKDTSKNQVVLTMTNMDPVDTATYYCAGDGYYPYAMDNWGQGSLVTVSSASTKGPSVFPLAPCSRSTSESTAALGCCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTKTYTCNVDHKPSNTKVDKRVESK; L: DIVMTQSPDSLSVSLGERATINCRASKSVDSYGNSFMHWYQQKPGQPPKLLIYLASNLESGVPDRFSGSGSGTDFTLTISSLQAEDVAVYYCQQNNEDPRTFGGGTKVEIKRTVAAPSVFIFPPSDEEQLKSGTASVVCLLNNFYPREAKVQQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACCEVTHQGLSSPVTKSFNRGEC
Selected Chain(s)	H,L
Distance of aggregation	5 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	VE3L
Energy difference between WT (input) and mutated protein (by FoldX)	0.0523256 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 all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:07:41)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:07:53)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:11:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:28)

• Minimal score value: -2.1954
• Maximal score value: 1.7286
• Average score: -0.2885
• Total score value: -126.0699

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	H	-1.1121
2	V	H	0.2217
3	T	H	0.0557
4	L	H	0.0000
5	R	H	-1.6004
6	E	H	-0.5413
7	S	H	-0.3025
8	G	H	-0.3282
9	P	H	-0.1628
10	A	H	0.0404
11	L	H	0.3012
12	V	H	0.0000
13	K	H	-1.7098
14	P	H	-0.3708
15	T	H	-0.5062
16	Q	H	-1.1547
17	T	H	-0.2646
18	L	H	0.0000
19	T	H	-0.0549
20	L	H	0.0000
21	T	H	0.0525
22	C	H	0.0000
23	T	H	-0.0538
24	V	H	0.0000
25	S	H	-0.1670
26	G	H	-0.3184
27	F	H	0.4280
28	S	H	-0.0792
29	L	H	0.0000
30	S	H	-0.2088
31	A	H	0.0132
32	Y	H	0.0000
33	S	H	0.0000
34	V	H	0.0000
35	N	H	0.0000
36	W	H	0.0000
37	I	H	0.0000
38	R	H	0.0000
39	Q	H	-0.1476
40	P	H	-0.1081
41	P	H	-0.3455
42	G	H	-0.8195
43	K	H	-1.7809
44	A	H	-0.2853
45	L	H	0.0000
46	E	H	-0.5025
47	W	H	0.0000
48	L	H	0.0000
49	A	H	0.0000
50	M	H	0.0000
51	I	H	0.0000
52	W	H	0.2046
53	G	H	-0.3533
54	D	H	-1.8483
55	G	H	-0.9027
56	K	H	-1.5520
57	I	H	0.7942
58	V	H	0.0000
59	Y	H	0.1811
60	N	H	-0.1431
61	S	H	-0.1741
62	A	H	0.0610
63	L	H	-0.1280
64	K	H	-1.7078
65	S	H	-0.5781
66	R	H	-0.3726
67	L	H	0.0000
68	T	H	-0.0555
69	I	H	0.0000
70	S	H	-0.2015
71	K	H	-0.5334
72	D	H	-0.7620
73	T	H	-0.2563
74	S	H	-0.5328
75	K	H	-1.7761
76	N	H	-0.5780
77	Q	H	-0.3443
78	V	H	0.0000
79	V	H	0.5225
80	L	H	0.0000
81	T	H	-0.0242
82	M	H	0.0000
82A	T	H	-0.2573
82B	N	H	-1.2890
82C	M	H	0.0000
83	D	H	-1.1298
84	P	H	-0.1383
85	V	H	1.7286
86	D	H	0.0000
87	T	H	-0.0126
88	A	H	0.0000
89	T	H	0.0304
90	Y	H	0.0000
91	Y	H	0.0000
92	C	H	0.0000
93	A	H	0.0000
94	G	H	0.0000
95	D	H	0.0000
96	G	H	0.1667
97	Y	H	1.5373
98	Y	H	1.6171
99	P	H	0.0000
100	Y	H	0.6845
100A	A	H	0.0000
100B	M	H	0.0000
101	D	H	-1.2897
102	N	H	-0.3944
103	W	H	0.0816
104	G	H	0.0000
105	Q	H	-1.2180
106	G	H	-0.3333
107	S	H	-0.0046
108	L	H	0.2461
109	V	H	0.0000
110	T	H	0.0000
111	V	H	0.0000
112	S	H	-0.0724
113	S	H	-0.2125
114	A	H	-0.0396
115	S	H	-0.2113
116	T	H	-0.2155
117	K	H	-0.8420
118	G	H	-0.2716
119	P	H	-0.0650
120	S	H	-0.0568
121	V	H	0.1690
122	F	H	0.0000
123	P	H	-0.0329
124	L	H	0.0000
125	A	H	0.0000
126	P	H	0.0000
127	C	H	0.1200
128	S	H	-0.2872
129	R	H	-0.6291
130	S	H	-0.2830
131	T	H	-0.1384
132	S	H	-0.3783
133	E	H	-0.9316
134	S	H	-0.3738
135	T	H	-0.1042
136	A	H	0.0000
137	A	H	0.0000
138	L	H	0.0000
139	G	H	0.0000
140	C	H	0.0000
141	L	H	0.0000
142	V	H	0.0000
143	K	H	0.0000
144	D	H	-0.3290
145	Y	H	0.0000
146	F	H	0.0000
147	P	H	0.0000
148	E	H	-0.3764
149	P	H	-0.2075
150	V	H	0.0000
151	T	H	-0.0340
152	V	H	0.1781
153	S	H	-0.0219
154	W	H	0.0000
155	N	H	-0.2469
156	S	H	-0.3356
157	G	H	-0.4944
158	A	H	0.0169
159	L	H	0.2300
160	T	H	-0.0666
161	S	H	-0.2741
162	G	H	-0.2429
163	V	H	0.2887
164	H	H	-0.0474
165	T	H	-0.0498
166	F	H	0.0000
167	P	H	-0.2182
168	A	H	0.0351
169	V	H	0.6186
170	L	H	1.5254
171	Q	H	0.0866
172	S	H	-0.2766
173	S	H	-0.2885
174	G	H	-0.1962
175	L	H	0.2416
176	Y	H	0.4405
177	S	H	0.0000
178	L	H	0.0000
179	S	H	0.0000
180	S	H	0.0000
181	V	H	0.0000
182	V	H	0.0000
183	T	H	-0.0094
184	V	H	0.0000
185	P	H	-0.2751
186	S	H	-0.1724
187	S	H	-0.2337
188	S	H	-0.0081
189	L	H	0.2376
190	G	H	-0.4191
191	T	H	-0.4025
192	K	H	-1.4347
193	T	H	-0.2853
194	Y	H	0.0000
195	T	H	-0.3076
196	C	H	0.0000
197	N	H	-0.3899
198	V	H	0.0000
199	D	H	-0.6514
200	H	H	0.0000
201	K	H	-1.8644
202	P	H	-0.3548
203	S	H	-0.2982
204	N	H	-1.4969
205	T	H	-0.5508
206	K	H	-1.6905
207	V	H	-0.2658
208	D	H	-1.7867
209	K	H	-0.9135
210	R	H	-1.8912
211	V	H	0.0000
212	E	H	-1.8270
213	S	H	-0.6696
214	K	H	-1.7068
1	D	L	-1.7894
2	I	L	0.0000
3	E	L	-1.8199	mutated: VE3L
4	M	L	0.0000
5	T	L	-0.0634
6	Q	L	-0.1737
7	S	L	-0.2800
8	P	L	-0.5365
9	D	L	-1.8344
10	S	L	-0.4199
11	L	L	0.1313
12	S	L	-0.1531
13	V	L	0.1551
14	S	L	0.0610
15	L	L	1.4487
16	G	L	-0.4286
17	E	L	-1.8741
18	R	L	-2.1233
19	A	L	0.0000
20	T	L	-0.0729
21	I	L	0.0000
22	N	L	-0.9189
23	C	L	0.0000
24	R	L	-1.7387
25	A	L	0.0000
26	S	L	-0.4583
27	K	L	-1.7664
27A	S	L	-0.5313
27B	V	L	0.0000
27C	D	L	-0.5745
27D	S	L	0.0428
28	Y	L	1.2138
29	G	L	-0.4065
30	N	L	-1.0604
31	S	L	0.0000
32	F	L	0.2087
33	M	L	0.0000
34	H	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	Q	L	0.0000
39	K	L	-0.6550
40	P	L	-0.3812
41	G	L	-0.6912
42	Q	L	-1.1392
43	P	L	-0.2346
44	P	L	0.0000
45	K	L	-1.3517
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.3151
50	L	L	0.2903
51	A	L	0.0000
52	S	L	-0.3844
53	N	L	-0.8213
54	L	L	0.4207
55	E	L	-0.2927
56	S	L	-0.3654
57	G	L	-0.5052
58	V	L	0.0000
59	P	L	-0.4337
60	D	L	-1.8695
61	R	L	-0.6569
62	F	L	0.0000
63	S	L	-0.1771
64	G	L	-0.1560
65	S	L	-0.2922
66	G	L	-0.4547
67	S	L	-0.2950
68	G	L	-0.1381
69	T	L	-0.2489
70	D	L	-1.4163
71	F	L	0.0000
72	T	L	-0.1275
73	L	L	0.0000
74	T	L	-0.0252
75	I	L	0.0000
76	S	L	-0.3246
77	S	L	-0.4973
78	L	L	0.0000
79	Q	L	-0.4608
80	A	L	-0.3542
81	E	L	-1.5944
82	D	L	0.0000
83	V	L	0.0000
84	A	L	0.0000
85	V	L	0.2710
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	Q	L	0.0000
90	Q	L	0.0000
91	N	L	-0.2471
92	N	L	-0.5999
93	E	L	-2.1954
94	D	L	-2.1283
95	P	L	0.0000
96	R	L	0.0000
97	T	L	0.0233
98	F	L	0.1880
99	G	L	0.0000
100	G	L	-0.4768
101	G	L	-0.1426
102	T	L	0.0000
103	K	L	-0.2355
104	V	L	0.0000
105	E	L	-0.3250
106	I	L	0.0000
107	K	L	-1.2874
108	R	L	-0.8075
109	T	L	0.0963
110	V	L	1.4658
111	A	L	0.2827
112	A	L	0.0034
113	P	L	0.0000
114	S	L	-0.1821
115	V	L	0.0000
116	F	L	0.0000
117	I	L	0.0000
118	F	L	0.0000
119	P	L	0.0000
120	P	L	0.0000
121	S	L	0.0000
122	D	L	-2.0815
123	E	L	-1.9517
124	Q	L	0.0000
125	L	L	-0.0976
126	K	L	-1.7007
127	S	L	-0.5542
128	G	L	-0.3287
129	T	L	-0.1454
130	A	L	0.0000
131	S	L	0.0000
132	V	L	0.0000
133	V	L	0.0000
134	C	L	0.0000
135	L	L	0.0000
136	L	L	0.0000
137	N	L	0.0000
138	N	L	-0.5169
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-0.3742
142	R	L	-2.1465
143	E	L	-2.1458
144	A	L	-0.6356
145	K	L	-1.6653
146	V	L	-0.1799
147	Q	L	-0.1660
148	W	L	0.0000
149	K	L	-0.1330
150	V	L	0.0000
151	D	L	-0.9998
152	N	L	-1.4108
153	A	L	0.1035
154	L	L	1.4772
155	Q	L	0.0102
156	S	L	-0.3400
157	G	L	-0.7011
158	N	L	-1.1884
159	S	L	-0.3265
160	Q	L	-0.5352
161	E	L	-1.6605
162	S	L	-0.2714
163	V	L	0.2725
164	T	L	-0.2369
165	E	L	-1.5183
166	Q	L	0.0000
167	D	L	-0.6311
168	S	L	-0.7950
169	K	L	-1.8334
170	D	L	-0.8661
171	S	L	0.0000
172	T	L	0.0000
173	Y	L	0.0000
174	S	L	0.0000
175	L	L	0.0000
176	S	L	0.0000
177	S	L	0.0000
178	T	L	-0.0082
179	L	L	0.0000
180	T	L	-0.0140
181	L	L	0.0000
182	S	L	-0.2449
183	K	L	-0.7068
184	A	L	-0.3052
185	D	L	-1.3486
186	Y	L	0.0000
187	E	L	-1.8551
188	K	L	-2.0434
189	H	L	-0.9223
190	K	L	-1.3838
191	V	L	0.1287
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.3826
196	V	L	0.0000
197	T	L	-0.0778
198	H	L	0.0000
199	Q	L	-1.2287
200	G	L	-0.3348
201	L	L	0.1805
202	S	L	-0.2059
203	S	L	-0.2935
204	P	L	-0.2005
205	V	L	0.4043
206	T	L	-0.1243
207	K	L	-0.6741
208	S	L	-0.2745
209	F	L	0.0000
210	N	L	-0.1404
211	R	L	-0.6637
212	G	L	-0.8951
213	E	L	-1.7726
214	C	L	0.3857