Project name: 8SZY (CHA.9.543)

Chain sequence(s)	A: EVQLQQSGPELVKPGASMKISCKASGYSFTGYTMNWVRQSHGKNLEWLGLIFPYNGGTSYNQNFKGKATLTVDTSSSTAYMELLSLTSVDSAVYYCARGVRFALDYWGQGTSVSVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEP; C: VQLQQSGPELVKPGASMKISCKASGYSFTGYTMNWVRQSHGKNLEWLGLIFPYNGGTSYNQNFKGKATLTVDTSSSTAYMELLSLTSVDSAVYYCARGVRFALDYWGQGTSVSVSSASTKGPSVFPLAPSSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEP; B: DVVMTQTPLSLPVSFGDQVSISCRSSQSLANSYGNTYLSWYLHKPGQSPQLLIYEISNRFSGVPDRFSGSGSGTDFTLNISTIKPEDLGMYYCLQGTHQPWTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR; D: DVVMTQTPLSLPVSFGDQVSISCRSSQSLANSYGNTYLSWYLHKPGQSPQLLIYEISNRFSGVPDRFSGSGSGTDFTLNISTIKPEDLGMYYCLQGTHQPWTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR; I: PVHLQESGPGLVKPSETLSLTCTVSGGSVSSGIYYWSWIRQPPGKGLEWIGYIYYSGSTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARDYYVSGNYYNVDYYFFGVDVWGQGTTVTVSSASTKGPSVFPLAPGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEP; H: PVHLQESGPGLVKPSETLSLTCTVSGGSVSSGIYYWSWIRQPPGKGLEWIGYIYYSGSTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARDYYVSGNYYNVDYYFFGVDVWGQGTTVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEP; M: EIVLTQSPATLSLSPGERATLSCRASQSVSSYLAWYQQKPGQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCQQRSNWPPLFTFGPGTKVDIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE; L: EIVLTQSPATLSLSPGERATLSCRASQSVSSYLAWYQQKPGQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCQQRSNWPPLFTFGPGTKVDIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE; U: GTIETTGNISAEKGGSIILQCHLSSTTAQVTQVNWEQQDQLLAISNADLGWHISPSFKDRVAPGPGLGLTLQSLTVNDTGEYFCIYHTYPDGTYTGRIFLEVL; T: GTIETTGNISAEKGGSIILQCHLSSTTAQVTQVNWEQQDQLLAISNADLGWHISPSFKDRVAPGPGLGLTLQSLTVNDTGEYFCIYHTYPDGTYTGRIFLEVL
Selected Chain(s)	A,C,B,D,I,H,M,L,U,T
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

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                                        (00:00:10)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:19:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:19:44)

• Minimal score value: -3.9093
• Maximal score value: 1.5006
• Average score: -0.6219
• Total score value: -1204.6334

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	E	A	-2.1734
2	V	A	-1.3411
3	Q	A	-2.2875
4	L	A	0.0000
5	Q	A	-2.2989
6	Q	A	0.0000
7	S	A	-1.2344
8	G	A	-1.0381
9	P	A	-0.8293
10	E	A	-1.0933
11	L	A	-0.0401
12	V	A	-0.6493
13	K	A	-1.7584
14	P	A	-1.0187
15	G	A	-1.0517
16	A	A	-0.7363
17	S	A	-0.8905
18	M	A	-0.9219
19	K	A	-1.8519
20	I	A	0.0000
21	S	A	-0.9624
22	C	A	0.0000
23	K	A	-2.0474
24	A	A	0.0000
25	S	A	-1.4462
26	G	A	-1.2811
27	Y	A	-0.5343
28	S	A	-0.0634
29	F	A	0.0000
30	T	A	0.2564
31	G	A	0.4862
32	Y	A	0.7921
33	T	A	0.0000
34	M	A	0.0000
35	N	A	0.0000
36	W	A	0.0000
37	V	A	0.0000
38	R	A	-0.4416
39	Q	A	0.0000
40	S	A	-1.0020
41	H	A	-1.5016
42	G	A	-1.6173
43	K	A	-2.0411
44	N	A	-1.7252
45	L	A	0.0000
46	E	A	-0.7533
47	W	A	0.0000
48	L	A	0.0000
49	G	A	0.0000
50	L	A	0.0000
51	I	A	0.0000
52	F	A	0.0000
52A	P	A	0.0000
53	Y	A	0.2222
54	N	A	-0.9189
55	G	A	-0.7135
56	G	A	-0.8676
57	T	A	-0.2697
58	S	A	0.0000
59	Y	A	-0.1986
60	N	A	0.0000
61	Q	A	-1.3673
62	N	A	-1.9118
63	F	A	-1.1859
64	K	A	-2.1404
65	G	A	-1.4074
66	K	A	-1.0795
67	A	A	-0.7864
68	T	A	-0.6909
69	L	A	0.0000
70	T	A	-0.3064
71	V	A	-0.2343
72	D	A	-0.8274
73	T	A	-0.4376
74	S	A	-0.4781
75	S	A	-0.6806
76	S	A	-0.7381
77	T	A	0.0000
78	A	A	0.0000
79	Y	A	-0.5565
80	M	A	0.0000
81	E	A	-1.3490
82	L	A	0.0000
82A	L	A	-0.5265
82B	S	A	-0.7172
82C	L	A	0.0000
83	T	A	-0.0864
84	S	A	0.2351
85	V	A	1.4940
86	D	A	0.0000
87	S	A	0.2282
88	A	A	-0.0962
89	V	A	-0.1888
90	Y	A	0.0000
91	Y	A	0.0000
92	C	A	0.0000
93	A	A	0.0000
94	R	A	0.0000
95	G	A	0.0000
96	V	A	0.4122
97	R	A	-0.3759
98	F	A	0.0000
99	A	A	0.0000
100	L	A	0.0000
101	D	A	0.0000
102	Y	A	-0.0516
103	W	A	-0.5142
104	G	A	0.0000
105	Q	A	-1.8557
106	G	A	-0.9992
107	T	A	0.0000
108	S	A	-0.4705
109	V	A	0.0000
110	S	A	-0.1931
111	V	A	0.0000
112	S	A	-0.5045
113	S	A	-0.8561
114	A	A	-0.6873
115	S	A	-0.7984
116	T	A	-0.9605
117	K	A	-1.5480
118	G	A	-1.5125
119	P	A	0.0000
120	S	A	-0.5553
121	V	A	0.0000
122	F	A	0.0000
123	P	A	-1.1617
124	L	A	0.0000
125	A	A	-0.8241
126	P	A	0.0000
127	S	A	-0.4190
134	G	A	-0.6400
135	T	A	-0.4450
136	A	A	-0.2608
137	A	A	0.0000
138	L	A	0.0000
139	G	A	0.0000
140	C	A	0.0000
141	L	A	0.0000
142	V	A	0.0000
143	K	A	-0.2660
144	D	A	-0.4463
145	Y	A	0.0000
146	F	A	0.0000
147	P	A	-1.0029
148	E	A	-1.5269
149	P	A	-1.3194
150	V	A	-0.8887
151	T	A	-0.6284
152	V	A	-0.1722
153	S	A	-0.3735
154	W	A	0.0000
155	N	A	-0.6273
156	S	A	-0.6475
157	G	A	-0.5858
158	A	A	-0.2524
159	L	A	0.0002
160	T	A	-0.1780
161	S	A	-0.1575
162	G	A	-0.1349
163	V	A	0.1927
164	H	A	-0.0817
165	T	A	0.0049
166	F	A	0.0000
167	P	A	-0.3432
168	A	A	0.0239
169	V	A	0.5799
170	L	A	1.0624
171	Q	A	0.3127
172	S	A	-0.0530
173	S	A	-0.1999
174	G	A	0.0034
175	L	A	-0.0717
176	Y	A	0.1859
177	S	A	0.0000
178	L	A	0.0000
179	S	A	0.0000
180	S	A	0.0000
181	V	A	0.0000
182	V	A	0.0000
183	T	A	-0.1136
184	V	A	0.0000
185	P	A	-0.5078
186	S	A	-0.5377
187	S	A	-0.5693
188	S	A	-0.5618
189	L	A	-0.7467
190	G	A	-0.9366
191	T	A	-0.6196
192	Q	A	-0.9860
193	T	A	-0.9663
194	Y	A	0.0000
195	I	A	-1.0774
196	C	A	0.0000
197	N	A	-1.4601
198	V	A	0.0000
199	N	A	-1.7811
200	H	A	0.0000
201	K	A	-2.8537
202	P	A	-1.8674
203	S	A	-1.9317
204	N	A	-2.6264
205	T	A	-2.0873
206	K	A	-2.6089
207	V	A	-1.5868
208	D	A	-2.5119
209	K	A	-2.0287
210	R	A	-2.4308
211	V	A	0.0000
212	E	A	-2.4488
213	P	A	-1.2211
1	D	B	-1.6780
2	V	B	0.0000
3	V	B	0.7289
4	M	B	0.0000
5	T	B	-0.3149
6	Q	B	0.0000
7	T	B	-0.0252
8	P	B	0.4495
9	L	B	1.2143
10	S	B	0.3149
11	L	B	-0.0453
12	P	B	-0.8700
13	V	B	0.0000
14	S	B	-0.9096
15	F	B	-0.1980
16	G	B	-1.0465
17	D	B	-1.9144
18	Q	B	-1.9914
19	V	B	0.0000
20	S	B	-0.8089
21	I	B	0.0000
22	S	B	-1.0247
23	C	B	0.0000
24	R	B	-2.4364
25	S	B	0.0000
26	S	B	-1.0191
27	Q	B	-1.6029
27A	S	B	-1.1814
27B	L	B	0.0000
27C	A	B	-0.4050
27D	N	B	0.0000
27E	S	B	0.0243
28	Y	B	0.5507
29	G	B	-0.2267
30	N	B	-0.3998
31	T	B	-0.2244
32	Y	B	0.0000
33	L	B	0.0000
34	S	B	0.0000
35	W	B	0.0000
36	Y	B	0.0000
37	L	B	0.0000
38	H	B	-0.9584
39	K	B	-1.2662
40	P	B	-1.0280
41	G	B	-1.2872
42	Q	B	-1.9486
43	S	B	-1.3199
44	P	B	0.0000
45	Q	B	-0.6411
46	L	B	0.0000
47	L	B	0.0000
48	I	B	0.0000
49	Y	B	-0.1846
50	E	B	-0.4922
51	I	B	-0.3307
52	S	B	-0.8112
53	N	B	-1.3015
54	R	B	-1.8113
55	F	B	-0.6840
56	S	B	-0.6436
57	G	B	-0.8487
58	V	B	-0.9206
59	P	B	-1.2927
60	D	B	-2.2359
61	R	B	-1.4699
62	F	B	0.0000
63	S	B	-1.2459
64	G	B	0.0000
65	S	B	-0.7328
66	G	B	-1.0306
67	S	B	-1.0131
68	G	B	-1.2066
69	T	B	-1.7817
70	D	B	-2.4213
71	F	B	0.0000
72	T	B	-0.9018
73	L	B	0.0000
74	N	B	-1.0101
75	I	B	0.0000
76	S	B	-1.5612
77	T	B	-1.3505
78	I	B	0.0000
79	K	B	-1.4014
80	P	B	-0.9908
81	E	B	-1.4643
82	D	B	0.0000
83	L	B	-0.5162
84	G	B	0.0000
85	M	B	-0.3650
86	Y	B	0.0000
87	Y	B	0.0000
88	C	B	0.0000
89	L	B	0.0000
90	Q	B	0.0000
91	G	B	0.0000
92	T	B	0.0000
93	H	B	-0.9391
94	Q	B	-0.6105
95	P	B	0.0000
96	W	B	0.0000
97	T	B	-0.1228
98	F	B	0.0000
99	G	B	0.0000
100	G	B	-0.1338
101	G	B	0.0000
102	T	B	0.0000
103	K	B	-0.5215
104	L	B	0.0000
105	E	B	-0.8960
106	I	B	-0.6243
107	K	B	-1.6225
108	R	B	-1.3668
109	T	B	-0.3102
110	V	B	0.0439
111	A	B	0.0506
112	A	B	-0.1369
113	P	B	0.0000
114	S	B	-0.0276
115	V	B	0.0000
116	F	B	0.0885
117	I	B	0.0209
118	F	B	0.0000
119	P	B	-0.6792
120	P	B	-0.9638
121	S	B	-1.7539
122	D	B	-3.1083
123	E	B	-3.2934
124	Q	B	0.0000
125	L	B	-2.3583
126	K	B	-2.9155
127	S	B	-1.7249
128	G	B	-1.1370
129	T	B	-0.9654
130	A	B	0.0000
131	S	B	0.0000
132	V	B	0.0000
133	V	B	0.0000
134	C	B	0.0000
135	L	B	0.0000
136	L	B	0.0000
137	N	B	0.0000
138	N	B	-0.7465
139	F	B	0.0000
140	Y	B	0.0000
141	P	B	-1.9199
142	R	B	-3.1889
143	E	B	-3.3186
144	A	B	-2.3728
145	K	B	-2.4627
146	V	B	-1.0346
147	Q	B	-0.6036
148	W	B	0.0000
149	K	B	0.0000
150	V	B	0.0000
151	D	B	-1.8949
152	N	B	-1.2702
153	A	B	-0.2553
154	L	B	0.7848
155	Q	B	-0.3269
156	S	B	-0.6447
157	G	B	-1.2690
158	N	B	-1.5975
159	S	B	-1.4431
160	Q	B	-1.3236
161	E	B	-1.8271
162	S	B	-0.8287
163	V	B	-0.9644
164	T	B	-1.0293
165	E	B	-2.2492
166	Q	B	-1.9108
167	D	B	-1.9201
168	S	B	-1.7838
169	K	B	-2.3801
170	D	B	-1.9729
171	S	B	-1.8808
172	T	B	0.0000
173	Y	B	0.0000
174	S	B	0.0000
175	L	B	0.0000
176	S	B	0.0000
177	S	B	0.0000
178	T	B	-0.6975
179	L	B	0.0000
180	T	B	-0.5133
181	L	B	-0.8644
182	S	B	-1.0382
183	K	B	-2.0468
184	A	B	-1.9106
185	D	B	-2.7061
186	Y	B	0.0000
187	E	B	-3.9093
188	K	B	-3.8227
189	H	B	-3.4445
190	K	B	-3.4816
191	V	B	-1.8617
192	Y	B	0.0000
193	A	B	0.0000
194	C	B	0.0000
195	E	B	-0.9660
196	V	B	0.0000
197	T	B	-1.2336
198	H	B	0.0000
199	Q	B	-1.8572
200	G	B	-0.4908
201	L	B	-0.2858
202	S	B	-0.4783
203	S	B	-0.4320
204	P	B	-0.5315
205	V	B	-0.0442
206	T	B	-0.5582
207	K	B	-0.8835
208	S	B	-0.8011
209	F	B	-1.1282
210	N	B	-2.4162
211	R	B	-3.0799
1	P	H	-0.7503
2	V	H	-0.5437
3	H	H	-1.4348
4	L	H	0.0000
5	Q	H	-1.6906
6	E	H	0.0000
7	S	H	-0.8109
8	G	H	-0.5335
9	P	H	-0.7560
10	G	H	-0.5052
11	L	H	-0.5423
12	V	H	0.0000
13	K	H	-2.3447
14	P	H	-1.6424
15	S	H	-1.5961
16	E	H	-2.3091
17	T	H	-1.6996
18	L	H	0.0000
19	S	H	-1.0966
20	L	H	0.0000
21	T	H	-0.6453
22	C	H	0.0000
23	T	H	-1.1609
24	V	H	0.0000
25	S	H	-1.0018
26	G	H	-0.7531
27	G	H	-0.6336
28	S	H	-0.6633
29	V	H	0.0000
30	S	H	-0.4364
31	S	H	0.0000
32	G	H	-0.2083
33	I	H	0.0000
34	Y	H	0.0000
35	Y	H	0.0000
35A	W	H	0.0000
35B	S	H	0.0000
36	W	H	0.0000
37	I	H	0.0000
38	R	H	0.0000
39	Q	H	-0.7439
40	P	H	-0.8346
41	P	H	-0.9451
42	G	H	-1.4399
43	K	H	-2.1983
44	G	H	-1.3105
45	L	H	0.0000
46	E	H	-0.7605
47	W	H	0.0000
48	I	H	0.0000
49	G	H	0.0000
50	Y	H	0.0000
51	I	H	0.0000
52	Y	H	0.1705
53	Y	H	0.3243
54	S	H	-0.0578
55	G	H	-0.2693
56	S	H	-0.4210
57	T	H	-0.4877
58	N	H	-1.1273
59	Y	H	-0.9636
60	N	H	-0.9961
61	P	H	-1.1643
62	S	H	-0.8918
63	L	H	0.0000
64	K	H	-2.1860
65	S	H	-1.3293
66	R	H	-1.4805
67	V	H	0.0000
68	T	H	-1.2094
69	I	H	0.0000
70	S	H	-0.4587
71	V	H	-0.3870
72	D	H	-1.2073
73	T	H	-1.0322
74	S	H	-1.3647
75	K	H	-2.1919
76	N	H	-1.4981
77	Q	H	-1.3314
78	F	H	0.0000
79	S	H	-0.6418
80	L	H	0.0000
81	K	H	-1.8856
82	L	H	0.0000
82A	S	H	-1.2876
82B	S	H	-1.2117
82C	V	H	0.0000
83	T	H	-0.6370
84	A	H	-0.2181
85	A	H	0.0581
86	D	H	0.0000
87	T	H	0.0400
88	A	H	0.0000
89	V	H	0.0705
90	Y	H	0.0000
91	Y	H	0.0000
92	C	H	0.0000
93	A	H	0.0000
94	R	H	0.0000
95	D	H	0.0000
96	Y	H	0.0000
97	Y	H	0.4675
98	V	H	-0.1317
99	S	H	-0.5038
100	G	H	-1.1545
100A	N	H	-1.8509
100B	Y	H	0.0000
100C	Y	H	-0.1151
100D	N	H	-0.5350
100E	V	H	0.0000
100F	D	H	-1.7667
100G	Y	H	0.0000
100H	Y	H	0.0000
100I	F	H	0.0000
100J	F	H	0.0000
100K	G	H	0.0000
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