Project name: Leb-G96A-LV3Q-HG96A-HA10G-HT19S-HV79S-HV88A-HL112T [mutate: VQ3L, AG10H, TS19H, VS79H, VA85H, GA96H, LT108H] [mutate: AV85H]

Chain sequence(s)	H: QVTLRESGPGLVKPTQTLSLTCTVSGFSLSAYSVNWIRQPPGKALEWLAMIWGDGKIVYNSALKSRLTISKDTSKNQVSLTMTNMDPADTATYYCAGDAYYPYAMDNWGQGSTVTVSSASTKGPSVFPLAPCSRSTSESTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTKTYTCNVDHKPSNTKVDKRVESK; L: DIQMTQSPDSLSVSLGERATINCRASKSVDSYGNSFMHWYQQKPGQPPKLLIYLASNLESGVPDRFSGSGSGTDFTLTISSLQAEDVAVYYCQQNNEDPRTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
Selected Chain(s)	H,L
Distance of aggregation	5 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	AV85H
Energy difference between WT (input) and mutated protein (by FoldX)	0.276366 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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:02:45)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:02:52)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:01)

• Minimal score value: -2.1956
• Maximal score value: 1.7286
• Average score: -0.2899
• Total score value: -126.6834

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	0.2218
3	T	H	0.0564
4	L	H	0.0000
5	R	H	-1.6009
6	E	H	-0.5435
7	S	H	-0.3056
8	G	H	-0.3421
9	P	H	-0.1803
10	G	H	-0.0517
11	L	H	0.2921
12	V	H	0.0000
13	K	H	-1.7099
14	P	H	-0.3717
15	T	H	-0.5064
16	Q	H	-1.1548
17	T	H	-0.2651
18	L	H	0.0000
19	S	H	-0.2111
20	L	H	0.0000
21	T	H	-0.0263
22	C	H	0.0000
23	T	H	-0.0631
24	V	H	0.0000
25	S	H	-0.1670
26	G	H	-0.3091
27	F	H	0.4792
28	S	H	-0.0671
29	L	H	0.0000
30	S	H	-0.2088
31	A	H	0.0131
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	-0.1483
40	P	H	-0.1080
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	-0.5131
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	0.2023
53	G	H	-0.3542
54	D	H	-1.8483
55	G	H	-0.9027
56	K	H	-1.5499
57	I	H	0.8058
58	V	H	0.0000
59	Y	H	0.1811
60	N	H	-0.1459
61	S	H	-0.1895
62	A	H	0.0579
63	L	H	-0.1297
64	K	H	-1.7081
65	S	H	-0.5784
66	R	H	-0.3744
67	L	H	0.0000
68	T	H	-0.0549
69	I	H	0.0000
70	S	H	-0.2048
71	K	H	-0.5572
72	D	H	-0.8161
73	T	H	-0.2664
74	S	H	-0.5329
75	K	H	-1.7763
76	N	H	-0.5925
77	Q	H	-0.4166
78	V	H	0.0000
79	S	H	-0.0962
80	L	H	0.0000
81	T	H	-0.0474
82	M	H	0.0000
82A	T	H	-0.2574
82B	N	H	-1.2890
82C	M	H	0.0000
83	D	H	-1.1355
84	P	H	-0.1392
85	V	H	1.7286	mutated: AV85H
86	D	H	0.0000
87	T	H	-0.0104
88	A	H	0.0000
89	T	H	-0.0143
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	A	H	0.2542
97	Y	H	1.5535
98	Y	H	1.6202
99	P	H	0.0000
100	Y	H	0.7094
100A	A	H	0.0000
100B	M	H	0.0000
101	D	H	-1.0799
102	N	H	-0.3534
103	W	H	0.0827
104	G	H	0.0000
105	Q	H	-1.2181
106	G	H	-0.3337
107	S	H	-0.0527
108	T	H	-0.0217
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	-0.2132
117	K	H	-0.8293
118	G	H	-0.2687
119	P	H	-0.0645
120	S	H	-0.0550
121	V	H	0.1694
122	F	H	0.0000
123	P	H	-0.0331
124	L	H	0.0000
125	A	H	0.0000
126	P	H	0.0000
127	C	H	0.1192
128	S	H	-0.2858
129	R	H	-0.6206
130	S	H	-0.2823
131	T	H	-0.1385
132	S	H	-0.3898
133	E	H	-0.9963
134	S	H	-0.3856
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	-0.3140
145	Y	H	0.0000
146	F	H	0.0000
147	P	H	0.0000
148	E	H	-0.3088
149	P	H	-0.2027
150	V	H	0.1331
151	T	H	-0.0022
152	V	H	0.1780
153	S	H	-0.0222
154	W	H	0.0000
155	N	H	-0.2523
156	S	H	-0.3366
157	G	H	-0.4944
158	A	H	0.0162
159	L	H	0.2264
160	T	H	-0.0673
161	S	H	-0.2741
162	G	H	-0.2433
163	V	H	0.2870
164	H	H	-0.0472
165	T	H	-0.0498
166	F	H	0.0000
167	P	H	-0.2153
168	A	H	0.0450
169	V	H	0.5829
170	L	H	1.3140
171	Q	H	0.0485
172	S	H	-0.2767
173	S	H	-0.2933
174	G	H	-0.2220
175	L	H	0.2338
176	Y	H	0.3663
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	-0.0095
184	V	H	0.0000
185	P	H	-0.2751
186	S	H	-0.1724
187	S	H	-0.2337
188	S	H	-0.0068
189	L	H	0.2445
190	G	H	-0.4178
191	T	H	-0.3874
192	K	H	-1.3487
193	T	H	-0.2692
194	Y	H	0.0000
195	T	H	-0.3076
196	C	H	0.0000
197	N	H	-0.3924
198	V	H	0.0000
199	D	H	-0.6491
200	H	H	0.0000
201	K	H	-1.8665
202	P	H	-0.3667
203	S	H	-0.3003
204	N	H	-1.4969
205	T	H	-0.5508
206	K	H	-1.6906
207	V	H	-0.2678
208	D	H	-1.7879
209	K	H	-0.9161
210	R	H	-1.8917
211	V	H	0.0000
212	E	H	-1.8270
213	S	H	-0.6698
214	K	H	-1.7068
1	D	L	-1.7894
2	I	L	0.0000
3	Q	L	-1.1675
4	M	L	0.0000
5	T	L	-0.0931
6	Q	L	-0.1700
7	S	L	-0.2564
8	P	L	-0.5186
9	D	L	-1.8323
10	S	L	-0.4209
11	L	L	0.1321
12	S	L	-0.1532
13	V	L	0.1529
14	S	L	0.0380
15	L	L	1.3741
16	G	L	-0.4194
17	E	L	-1.8626
18	R	L	-2.1219
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	-1.9799
25	A	L	0.0000
26	S	L	-0.4708
27	K	L	-1.7687
27A	S	L	-0.5313
27B	V	L	0.0000
27C	D	L	-0.5759
27D	S	L	0.0355
28	Y	L	1.2125
29	G	L	-0.4112
30	N	L	-1.0861
31	S	L	0.0000
32	F	L	0.2098
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	-0.6590
40	P	L	-0.3684
41	G	L	-0.6917
42	Q	L	-1.1555
43	P	L	-0.2364
44	P	L	0.0000
45	K	L	-1.2898
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.3130
50	L	L	0.2936
51	A	L	0.0000
52	S	L	-0.3861
53	N	L	-0.8307
54	L	L	0.4357
55	E	L	-0.2022
56	S	L	-0.3492
57	G	L	-0.5052
58	V	L	0.0000
59	P	L	-0.4309
60	D	L	-1.8675
61	R	L	-0.6482
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	-0.2477
70	D	L	-1.4366
71	F	L	0.0000
72	T	L	-0.1275
73	L	L	0.0000
74	T	L	-0.0251
75	I	L	0.0000
76	S	L	-0.3242
77	S	L	-0.4933
78	L	L	0.0000
79	Q	L	-0.4755
80	A	L	-0.3687
81	E	L	-1.6613
82	D	L	0.0000
83	V	L	0.0000
84	A	L	0.0000
85	V	L	0.2724
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	-0.2463
92	N	L	-0.6009
93	E	L	-2.1956
94	D	L	-2.1283
95	P	L	0.0000
96	R	L	0.0000
97	T	L	0.0256
98	F	L	0.1884
99	G	L	0.0000
100	G	L	-0.4768
101	G	L	-0.1426
102	T	L	0.0000
103	K	L	-0.2368
104	V	L	0.0000
105	E	L	-0.3234
106	I	L	0.0000
107	K	L	-1.3563
108	R	L	-0.8199
109	T	L	0.0963
110	V	L	1.4658
111	A	L	0.2828
112	A	L	0.0036
113	P	L	0.0000
114	S	L	-0.1830
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	-2.0876
123	E	L	-1.9860
124	Q	L	0.0000
125	L	L	-0.1008
126	K	L	-1.7013
127	S	L	-0.5608
128	G	L	-0.3654
129	T	L	-0.1521
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	-0.5278
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-0.3759
142	R	L	-2.1836
143	E	L	-2.1527
144	A	L	-0.6356
145	K	L	-1.6969
146	V	L	0.0000
147	Q	L	-0.2007
148	W	L	0.0000
149	K	L	-0.1330
150	V	L	0.0000
151	D	L	-0.9995
152	N	L	-1.4108
153	A	L	0.1038
154	L	L	1.4777
155	Q	L	0.0127
156	S	L	-0.3395
157	G	L	-0.7011
158	N	L	-1.1887
159	S	L	-0.3278
160	Q	L	-0.5238
161	E	L	-1.5946
162	S	L	-0.2593
163	V	L	0.2725
164	T	L	-0.2369
165	E	L	-1.5183
166	Q	L	0.0000
167	D	L	-0.6280
168	S	L	-0.8030
169	K	L	-1.8313
170	D	L	-0.8546
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	0.0141
181	L	L	0.1239
182	S	L	-0.2167
183	K	L	-0.7112
184	A	L	-0.3063
185	D	L	-1.3351
186	Y	L	0.0000
187	E	L	-1.7461
188	K	L	-2.0238
189	H	L	-0.9236
190	K	L	-1.3907
191	V	L	0.1299
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.3806
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	-0.2030
205	V	L	0.3903
206	T	L	-0.1295
207	K	L	-0.6910
208	S	L	-0.2785
209	F	L	0.0000
210	N	L	-0.1390
211	R	L	-0.6581
212	G	L	-0.8940
213	E	L	-1.7726
214	C	L	0.3857