Project name: 3BKY

Chain sequence(s)	H: QAYLQQSGAELVRPGASVKMSCKASGYTFTSYNMHWVKQTPRQGLEWIGAIYPGNGDTSYNQKFKGKATLTVDKSSSTAYMQLSSLTSEDSAVYFCARVVYYSNSYWYFDVWGTGTTVTVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCD; L: QIVLSQSPAILSASPGEKVTMTCRASSSVSYMHWYQQKPGSSPKPWIYAPSNLASGVPARFSGSGSGTSYSLTISRVEAEDAATYYCQQWSFNPPTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC; P: CEPANPSEKNSPSTQYC
Selected Chain(s)	H,L,P
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:13)

• Minimal score value: -3.7824
• Maximal score value: 1.4583
• Average score: -0.6705
• Total score value: -305.7364

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	-0.9488
2	A	H	-0.2814
3	Y	H	0.3004
4	L	H	0.0000
5	Q	H	-1.4862
6	Q	H	-1.1561
7	S	H	-1.0434
8	G	H	-1.0548
9	A	H	-0.9300
10	E	H	-1.3585
11	L	H	-0.7074
12	V	H	0.0000
13	R	H	-2.1937
14	P	H	-1.6293
15	G	H	-1.2239
16	A	H	-1.0282
17	S	H	-1.1766
18	V	H	0.0000
19	K	H	-2.0468
20	M	H	0.0000
21	S	H	-1.1000
22	C	H	0.0000
23	K	H	-1.9127
24	A	H	0.0000
25	S	H	-0.6715
26	G	H	-0.4826
27	Y	H	-0.0545
28	T	H	-0.0818
29	F	H	-0.1666
30	T	H	-0.3568
31	S	H	-0.0329
32	Y	H	0.3700
33	N	H	0.0000
34	M	H	0.0000
35	H	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	K	H	-0.4160
39	Q	H	-0.7891
40	T	H	-1.3907
41	P	H	-1.4369
42	R	H	-2.5936
43	Q	H	-2.2954
44	G	H	-1.5085
45	L	H	0.0000
46	E	H	-0.8966
47	W	H	0.0000
48	I	H	0.0000
49	G	H	0.0000
50	A	H	0.0000
51	I	H	0.0000
52	Y	H	-0.5098
53	P	H	-0.9512
54	G	H	-1.0617
55	N	H	-1.6529
56	G	H	-1.2235
57	D	H	-1.3589
58	T	H	-0.5382
59	S	H	0.0000
60	Y	H	-0.2075
61	N	H	0.0000
62	Q	H	-2.3783
63	K	H	-2.7808
64	F	H	0.0000
65	K	H	-2.7315
66	G	H	-1.8568
67	K	H	-1.4964
68	A	H	-1.2017
69	T	H	-0.6018
70	L	H	0.0000
71	T	H	-0.3839
72	V	H	-0.6485
73	D	H	-1.8212
74	K	H	-2.2139
75	S	H	-1.2567
76	S	H	-1.2327
77	S	H	-1.1145
78	T	H	0.0000
79	A	H	0.0000
80	Y	H	-0.6241
81	M	H	0.0000
82	Q	H	-1.3191
83	L	H	0.0000
84	S	H	-0.8985
85	S	H	-0.8869
86	L	H	0.0000
87	T	H	-1.3482
88	S	H	-1.4970
89	E	H	-1.9823
90	D	H	0.0000
91	S	H	-0.7204
92	A	H	0.0000
93	V	H	0.0776
94	Y	H	0.0000
95	F	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	0.0000
99	V	H	0.0000
100	V	H	0.8392
101	Y	H	1.0790
102	Y	H	1.2829
103	S	H	0.1950
104	N	H	-0.4471
105	S	H	0.0168
106	Y	H	0.0000
107	W	H	0.7801
108	Y	H	0.0000
109	F	H	0.0000
110	D	H	-0.3992
111	V	H	0.0794
112	W	H	0.0000
113	G	H	0.0000
114	T	H	-0.4102
115	G	H	0.0000
116	T	H	0.0000
117	T	H	-0.3178
118	V	H	0.0000
119	T	H	-0.7885
120	V	H	0.0000
121	S	H	-0.8541
122	A	H	-0.7584
123	A	H	-0.5178
124	S	H	-0.6526
125	T	H	-1.0200
126	K	H	-1.4376
127	G	H	-1.5237
128	P	H	-0.7437
129	S	H	-0.4468
130	V	H	0.0000
131	F	H	0.0000
132	P	H	-1.1907
133	L	H	0.0000
134	A	H	-1.1796
135	P	H	0.0000
136	S	H	-1.2327
137	S	H	-1.0451
138	K	H	-0.9441
139	S	H	0.0000
140	T	H	-0.5871
141	S	H	-0.7038
142	G	H	-0.8253
143	G	H	-0.8673
144	T	H	-0.6014
145	A	H	0.0000
146	A	H	0.0000
147	L	H	0.0000
148	G	H	0.0000
149	C	H	0.0000
150	L	H	0.0000
151	V	H	0.0000
152	K	H	0.0000
153	D	H	-0.4970
154	Y	H	0.0000
155	F	H	0.0000
156	P	H	0.0000
157	E	H	-0.7444
158	P	H	-1.0364
159	V	H	-0.8801
160	T	H	-0.7468
161	V	H	-0.3560
162	S	H	-0.5128
163	W	H	0.0000
164	N	H	-0.8638
165	S	H	-0.6964
166	G	H	-0.6210
167	A	H	-0.2833
168	L	H	-0.0629
169	T	H	-0.2527
170	S	H	-0.3191
171	G	H	-0.4060
172	V	H	0.0809
173	H	H	-0.3577
174	T	H	0.0289
175	F	H	0.0000
176	P	H	-0.3288
177	A	H	0.2471
178	V	H	0.6365
179	L	H	1.4416
180	Q	H	0.4256
181	S	H	-0.0670
182	S	H	-0.2025
183	G	H	0.0464
184	L	H	0.0907
185	Y	H	0.3875
186	S	H	0.0000
187	L	H	0.0000
188	S	H	0.0000
189	S	H	0.0000
190	V	H	0.0000
191	V	H	0.0000
192	T	H	-0.2105
193	V	H	0.0000
194	P	H	-0.6222
195	S	H	-0.6494
196	S	H	-0.5900
197	S	H	-0.6192
198	L	H	-0.8765
199	G	H	-0.9122
200	T	H	-0.6705
201	Q	H	-0.9013
202	T	H	-1.0296
203	Y	H	0.0000
204	I	H	-1.3229
205	C	H	0.0000
206	N	H	-1.6820
207	V	H	0.0000
208	N	H	-2.4067
209	H	H	0.0000
210	K	H	-2.8608
211	P	H	-1.8190
212	S	H	-1.9376
213	N	H	-2.6640
214	T	H	-2.1792
215	K	H	-2.8492
216	V	H	-1.6253
217	D	H	-2.7316
218	K	H	-2.2961
219	K	H	-2.7474
220	V	H	0.0000
221	E	H	-2.7269
222	P	H	-1.9773
223	K	H	-2.2348
224	S	H	-1.6258
225	C	H	-1.5985
226	D	H	-2.0413
1	Q	L	-0.5999
2	I	L	0.0000
3	V	L	1.2130
4	L	L	0.0000
5	S	L	-0.5328
6	Q	L	-0.6071
7	S	L	-0.3846
8	P	L	0.2597
9	A	L	0.5699
10	I	L	1.4583
11	L	L	0.4502
12	S	L	-0.2914
13	A	L	0.0000
14	S	L	-1.9254
15	P	L	-2.0404
16	G	L	-2.1894
17	E	L	-2.9741
18	K	L	-2.9973
19	V	L	0.0000
20	T	L	-0.5588
21	M	L	0.0000
22	T	L	-0.7267
23	C	L	0.0000
24	R	L	-1.8999
25	A	L	-0.7148
26	S	L	-0.3303
27	S	L	-0.2650
28	S	L	-0.4751
29	V	L	0.0000
30	S	L	-0.0817
31	Y	L	0.0992
32	M	L	0.0000
33	H	L	0.0000
34	W	L	0.0000
35	Y	L	0.0000
36	Q	L	0.0000
37	Q	L	0.0000
38	K	L	-1.5953
39	P	L	-1.1840
40	G	L	-0.9778
41	S	L	-0.8307
42	S	L	-0.6188
43	P	L	0.0000
44	K	L	-1.3603
45	P	L	0.0000
46	W	L	0.0000
47	I	L	0.0000
48	Y	L	0.0533
49	A	L	0.0000
50	P	L	-0.2660
51	S	L	-0.4015
52	N	L	-0.4423
53	L	L	0.0709
54	A	L	0.0000
55	S	L	-0.4369
56	G	L	-0.5149
57	V	L	0.0000
58	P	L	-0.2353
59	A	L	-0.3670
60	R	L	-1.1601
61	F	L	0.0000
62	S	L	-0.3687
63	G	L	-0.4240
64	S	L	-0.5842
65	G	L	-0.8204
66	S	L	-0.5364
67	G	L	-0.6948
68	T	L	-0.9748
69	S	L	-1.0677
70	Y	L	0.0000
71	S	L	-0.6268
72	L	L	0.0000
73	T	L	-0.7628
74	I	L	0.0000
75	S	L	-2.1978
76	R	L	-3.2828
77	V	L	0.0000
78	E	L	-2.4094
79	A	L	-2.2840
80	E	L	-2.4113
81	D	L	0.0000
82	A	L	-1.7244
83	A	L	0.0000
84	T	L	0.0000
85	Y	L	0.0000
86	Y	L	0.0000
87	C	L	0.0000
88	Q	L	0.0000
89	Q	L	0.0000
90	W	L	0.0000
91	S	L	0.2895
92	F	L	0.7032
93	N	L	-0.4735
94	P	L	-0.8399
95	P	L	0.0000
96	T	L	0.0000
97	F	L	0.0000
98	G	L	0.0000
99	A	L	-0.5759
100	G	L	-0.1925
101	T	L	0.0000
102	K	L	-0.7022
103	L	L	0.0000
104	E	L	-0.6283
105	L	L	0.0000
106	K	L	-1.6630
107	R	L	-1.0078
108	T	L	0.1613
109	V	L	1.1577
110	A	L	0.3717
111	A	L	0.0463
112	P	L	0.0000
113	S	L	-0.1340
114	V	L	-0.1714
115	F	L	0.0000
116	I	L	0.0000
117	F	L	0.0000
118	P	L	-0.7443
119	P	L	0.0000
120	S	L	-1.4719
121	D	L	-2.8521
122	E	L	-2.6858
123	Q	L	0.0000
124	L	L	-2.2073
125	K	L	-2.7874
126	S	L	-1.7512
127	G	L	-1.4703
128	T	L	-1.0646
129	A	L	0.0000
130	S	L	0.0000
131	V	L	0.0000
132	V	L	0.0000
133	C	L	0.0000
134	L	L	0.0000
135	L	L	0.0000
136	N	L	0.0000
137	N	L	-1.0795
138	F	L	0.0000
139	Y	L	0.0000
140	P	L	-1.6174
141	R	L	-3.0537
142	E	L	-3.1931
143	A	L	-2.3776
144	K	L	-2.4781
145	V	L	-1.1450
146	Q	L	-0.6152
147	W	L	0.0000
148	K	L	-0.4642
149	V	L	0.0000
150	D	L	-1.9218
151	N	L	-1.4831
152	A	L	-0.1925
153	L	L	0.7467
154	Q	L	-0.0567
155	S	L	-0.4044
156	G	L	-0.8624
157	N	L	-0.7782
158	S	L	-1.0368
159	Q	L	-1.1338
160	E	L	-1.7810
161	S	L	0.0000
162	V	L	-0.6271
163	T	L	-1.1106
164	E	L	-2.3290
165	Q	L	-2.2021
166	D	L	-2.2449
167	S	L	-2.4057
168	K	L	-2.7530
169	D	L	-2.1228
170	S	L	0.0000
171	T	L	0.0000
172	Y	L	0.0000
173	S	L	0.0000
174	L	L	0.0000
175	S	L	0.0000
176	S	L	0.0000
177	T	L	-0.6288
178	L	L	0.0000
179	T	L	-0.4173
180	L	L	-0.7695
181	S	L	-1.1443
182	K	L	-2.2408
183	A	L	-2.0083
184	D	L	-2.5551
185	Y	L	0.0000
186	E	L	-3.7824
187	K	L	-3.7180
188	H	L	-3.1017
189	K	L	-3.3758
190	V	L	-1.5102
191	Y	L	0.0000
192	A	L	0.0000
193	C	L	0.0000
194	E	L	-0.7878
195	V	L	0.0000
196	T	L	-1.2602
197	H	L	0.0000
198	Q	L	-1.5857
199	G	L	-0.1901
200	L	L	-0.1481
201	S	L	-0.4508
202	S	L	-0.4636
203	P	L	-0.6284
204	V	L	-0.0973
205	T	L	-0.4934
206	K	L	-0.7696
207	S	L	-0.6357
208	F	L	0.0000
209	N	L	-2.0342
210	R	L	-2.6239
211	G	L	-2.3089
212	E	L	-2.3280
213	C	L	-1.4342
167	C	P	0.0572
168	E	P	-1.6242
169	P	P	-1.1291
170	A	P	0.0000
171	N	P	0.0000
172	P	P	0.0000
173	S	P	-0.9765
174	E	P	-1.4213
175	K	P	-2.0601
176	N	P	-2.2984
177	S	P	-1.4726
178	P	P	-0.9253
179	S	P	-0.5771
180	T	P	-0.8010
181	Q	P	-0.8576
182	Y	P	1.0383
183	C	P	0.8832