Project name: Leb-V85E-L154K [mutate: VE85H, LK154L]

Chain sequence(s)	H: QVTLREESGPALVKPTQTLTLTCTVSGFSLSAYSVNWIRQPPGKALEWLAMIWGDGKIVYNSALKSRLTISKDTSKNQVVLTMTNMDPVDTATYYCAGDGYYPYAMDNWGQGSLVTVSSASTKGPSVFPLAPCSRSTSESTAALGCCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTKTYTCNVDHKPSNTKVDKRVESK; L: DIVMTQSPDSLSVSLGERATINCRASKSVDSYGNSFMHWYQQKPGQPPKLLIYLASNLESGVPDRFSGSGSGTDFTLTISSLQAEDVAVYYCQQNNEDPRTFGGGTKVEIKRTVAAPSVFIFPPSDEEQLKSGTASVVCLLNNFYPREAKVQQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACCEVTHQGLSSPVTKSFNRGEC
Selected Chain(s)	H,L
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	LK154L,VE85H
Energy difference between WT (input) and mutated protein (by FoldX)	-0.556728 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                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:08:17)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:08:40)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:12:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:35)

• Minimal score value: -3.5958
• Maximal score value: 2.1977
• Average score: -0.7541
• Total score value: -329.5275

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	-1.0401
2	V	H	-0.1923
3	T	H	-0.6313
4	L	H	0.0000
5	R	H	-2.0489
6	E	H	-1.3453
7	S	H	-0.7898
8	G	H	-0.3684
9	P	H	-0.1715
10	A	H	-0.2958
11	L	H	-0.2476
12	V	H	0.0000
13	K	H	-2.5881
14	P	H	-2.3811
15	T	H	-2.1580
16	Q	H	-2.4181
17	T	H	-1.4910
18	L	H	0.0000
19	T	H	-0.2037
20	L	H	0.0000
21	T	H	-0.4428
22	C	H	0.0000
23	T	H	-1.1339
24	V	H	0.0000
25	S	H	-0.7176
26	G	H	-0.4672
27	F	H	0.1039
28	S	H	-0.1570
29	L	H	0.0000
30	S	H	-0.8423
31	A	H	-0.4352
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	-0.8749
40	P	H	-1.2674
41	P	H	-1.0328
42	G	H	-1.4393
43	K	H	-2.1942
44	A	H	-1.2125
45	L	H	0.0000
46	E	H	-0.8030
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	-0.8901
53	G	H	-1.2327
54	D	H	-2.2426
55	G	H	-1.7136
56	K	H	-1.7094
57	I	H	0.0688
58	V	H	0.0000
59	Y	H	-0.5203
60	N	H	-1.1911
61	S	H	-1.2455
62	A	H	-0.5337
63	L	H	-0.8617
64	K	H	-1.8569
65	S	H	-1.1623
66	R	H	-1.2034
67	L	H	0.0000
68	T	H	-0.2162
69	I	H	0.0000
70	S	H	-0.2091
71	K	H	-1.0775
72	D	H	-1.5900
73	T	H	-1.3542
74	S	H	-1.4778
75	K	H	-2.2816
76	N	H	-1.5955
77	Q	H	-1.4511
78	V	H	0.0000
79	V	H	0.0827
80	L	H	0.0000
81	T	H	-0.0303
82	M	H	0.0000
82A	T	H	-1.3215
82B	N	H	-2.3945
82C	M	H	0.0000
83	D	H	-3.1586
84	P	H	-2.1709
85	E	H	-2.4998	mutated: VE85H
86	D	H	0.0000
87	T	H	-0.9800
88	A	H	0.0000
89	T	H	-0.1990
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	0.6055
97	Y	H	1.9247
98	Y	H	2.1977
99	P	H	0.0000
100	Y	H	1.3389
100A	A	H	0.0000
100B	M	H	0.0000
101	D	H	-1.4110
102	N	H	-0.9171
103	W	H	-1.1570
104	G	H	0.0000
105	Q	H	-1.9036
106	G	H	-1.2401
107	S	H	-0.6385
108	L	H	-0.1187
109	V	H	0.0000
110	T	H	0.0000
111	V	H	0.0000
112	S	H	-1.0610
113	S	H	-0.8811
114	A	H	-0.5322
115	S	H	-0.6428
116	T	H	-0.6865
117	K	H	-1.1167
118	G	H	-1.3442
119	P	H	-0.5547
120	S	H	-0.3378
121	V	H	-0.3461
122	F	H	0.0000
123	P	H	-1.1047
124	L	H	0.0000
125	A	H	0.0000
126	P	H	0.0000
127	C	H	-0.8712
128	S	H	-0.8533
129	R	H	-1.0060
130	S	H	-0.9191
131	T	H	-0.7077
132	S	H	-0.8797
133	E	H	-1.3659
134	S	H	-0.9397
135	T	H	-0.6857
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	-0.2762
145	Y	H	0.0000
146	F	H	0.0000
147	P	H	0.0000
148	E	H	-0.3274
149	P	H	-0.6386
150	V	H	0.0000
151	T	H	-0.6792
152	V	H	-0.2507
153	S	H	-0.4711
154	W	H	0.0000
155	N	H	-0.9267
156	S	H	-0.7608
157	G	H	-0.5697
158	A	H	-0.2394
159	L	H	-0.0678
160	T	H	-0.1879
161	S	H	-0.2118
162	G	H	-0.3366
163	V	H	0.1332
164	H	H	-0.3126
165	T	H	-0.0178
166	F	H	0.0000
167	P	H	-0.3534
168	A	H	0.2562
169	V	H	0.6966
170	L	H	1.4530
171	Q	H	0.4660
172	S	H	0.0029
173	S	H	-0.1520
174	G	H	0.1319
175	L	H	0.2920
176	Y	H	0.5893
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	-0.1332
184	V	H	0.0000
185	P	H	-0.5168
186	S	H	-0.6667
187	S	H	-0.6302
188	S	H	-0.6576
189	L	H	-0.7450
190	G	H	-1.0790
191	T	H	-0.9009
192	K	H	-1.5279
193	T	H	-1.5054
194	Y	H	0.0000
195	T	H	-1.9136
196	C	H	0.0000
197	N	H	-1.6352
198	V	H	0.0000
199	D	H	-2.0748
200	H	H	0.0000
201	K	H	-2.7562
202	P	H	-1.5298
203	S	H	-1.7918
204	N	H	-2.6021
205	T	H	-2.0949
206	K	H	-2.7492
207	V	H	-1.4995
208	D	H	-2.6596
209	K	H	-2.1562
210	R	H	-2.8576
211	V	H	0.0000
212	E	H	-2.7569
213	S	H	-1.8363
214	K	H	-2.5749
1	D	L	-2.3837
2	I	L	0.0000
3	V	L	0.6563
4	M	L	0.0000
5	T	L	-0.9073
6	Q	L	-1.6679
7	S	L	-1.6126
8	P	L	-1.4196
9	D	L	-2.2001
10	S	L	-1.1408
11	L	L	-0.6320
12	S	L	-0.4595
13	V	L	-0.9402
14	S	L	-0.9145
15	L	L	0.0622
16	G	L	-0.9660
17	E	L	-2.2960
18	R	L	-2.5745
19	A	L	0.0000
20	T	L	-0.7347
21	I	L	0.0000
22	N	L	-1.9529
23	C	L	0.0000
24	R	L	-2.4337
25	A	L	0.0000
26	S	L	-1.2063
27	K	L	-2.3754
27A	S	L	-1.9175
27B	V	L	0.0000
27C	D	L	-1.3034
27D	S	L	-0.4389
28	Y	L	0.6249
29	G	L	-0.5068
30	N	L	-0.9974
31	S	L	0.0000
32	F	L	-0.5166
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	-1.7043
40	P	L	-1.4009
41	G	L	-1.5732
42	Q	L	-2.0033
43	P	L	-1.5139
44	P	L	0.0000
45	K	L	-1.9237
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.1862
50	L	L	0.0903
51	A	L	0.0000
52	S	L	-0.6126
53	N	L	-0.7145
54	L	L	-0.4361
55	E	L	-0.9993
56	S	L	-0.7592
57	G	L	-0.8332
58	V	L	0.0000
59	P	L	-1.1946
60	D	L	-2.0563
61	R	L	-1.5917
62	F	L	0.0000
63	S	L	-0.7982
64	G	L	-0.5243
65	S	L	-0.9315
66	G	L	-1.2994
67	S	L	-1.3531
68	G	L	-1.5596
69	T	L	-1.8820
70	D	L	-2.3160
71	F	L	0.0000
72	T	L	-1.1708
73	L	L	0.0000
74	T	L	-0.7301
75	I	L	0.0000
76	S	L	-1.7250
77	S	L	-1.3857
78	L	L	0.0000
79	Q	L	-1.3560
80	A	L	-1.7168
81	E	L	-2.4965
82	D	L	0.0000
83	V	L	0.0000
84	A	L	0.0000
85	V	L	-0.3067
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	-1.2148
92	N	L	-2.0106
93	E	L	-3.4834
94	D	L	-3.1518
95	P	L	0.0000
96	R	L	0.0000
97	T	L	-0.5712
98	F	L	0.2107
99	G	L	0.0000
100	G	L	-0.9270
101	G	L	-1.0657
102	T	L	0.0000
103	K	L	-0.7534
104	V	L	0.0000
105	E	L	-0.9777
106	I	L	0.0000
107	K	L	-1.1963
108	R	L	-0.6549
109	T	L	0.0967
110	V	L	0.7203
111	A	L	0.1094
112	A	L	-0.0557
113	P	L	0.0000
114	S	L	-0.2397
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	-3.1529
123	E	L	-3.0344
124	Q	L	0.0000
125	L	L	-2.2620
126	K	L	-2.8378
127	S	L	-1.7324
128	G	L	-1.2109
129	T	L	-1.0475
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	-0.9756
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-1.6814
142	R	L	-3.0553
143	E	L	-3.2671
144	A	L	-2.3790
145	K	L	-2.4388
146	V	L	-1.0924
147	Q	L	-1.1379
148	W	L	0.0000
149	K	L	-1.7752
150	V	L	0.0000
151	D	L	-2.2146
152	N	L	-2.2935
153	A	L	-1.7841
154	K	L	-2.4588	mutated: LK154L
155	Q	L	-1.8126
156	S	L	-1.3763
157	G	L	-1.2086
158	N	L	-1.5287
159	S	L	-1.3198
160	Q	L	-1.1535
161	E	L	-1.6364
162	S	L	-0.7148
163	V	L	-0.7871
164	T	L	-1.0834
165	E	L	-2.0820
166	Q	L	0.0000
167	D	L	-2.1938
168	S	L	-2.4654
169	K	L	-2.6981
170	D	L	-1.9522
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	-0.6468
179	L	L	0.0000
180	T	L	-0.6957
181	L	L	0.0000
182	S	L	-1.1492
183	K	L	-2.0983
184	A	L	-1.9401
185	D	L	-2.7024
186	Y	L	0.0000
187	E	L	-3.4731
188	K	L	-3.5958
189	H	L	-2.8515
190	K	L	-2.7902
191	V	L	-1.0773
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.8141
196	V	L	0.0000
197	T	L	-1.2227
198	H	L	0.0000
199	Q	L	-1.6758
200	G	L	-0.3030
201	L	L	-0.2057
202	S	L	-0.4827
203	S	L	-0.4274
204	P	L	-0.5583
205	V	L	-0.0027
206	T	L	-0.4358
207	K	L	-0.6816
208	S	L	-0.4570
209	F	L	0.0000
210	N	L	-1.3224
211	R	L	-2.2193
212	G	L	-1.8611
213	E	L	-2.2596
214	C	L	-0.5498