Project name: 4HCR

Chain sequence(s)	A: VKPLQVEPPEPVVAVALGASRQLTCRLACADRGASVQWRGLDTSLGAVQSDTGRSVLTVRNASLSAAGTRVCVGSCGGRTFQHTVQLLVYAFPNQLTVSPAALVPGDPEVACTAHKVTPVDPNALSFSLLVGGQELEGAQALGPEEVQEEDVLFRVTERWRLPPLGTPVPPALYCQATMRLPGLELSHRQAIPVL; B: VKPLQVEPPEPVVAVALGASRQLTCRLACADRGASVQWRGLDTSLGAVQSDTGRSVLTVRNASLSAAGTRVCVGSCGGRTFQHTVQLLVYAFPNQLTVSPAALVPGDPEVACTAHKVTPVDPNALSFSLLVGGQELEGAQALGPEVQEEDVLFRVTERWRLPPLGTPVPPALYCQQATMRLPGLELSHRRQAIPVL; H: QVQLVQSGAEVKKPGASVKVSCKASGYTFTSYGINWVRQAPGQGLEWMGWISVYSGNTNYAQKVQGRVTMTADTSTSTAYMDLRRSLRSDDTAVYYCAREGSSSSGDYYYGMDVWGQGTTVTVSSASTKGPSVFPLAPCSTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSNFGTQTYTCNVDHKPSNTKVDKTVE; M: QVQLVQSGAEVKKPGASVKVSCKASGYTFTSYGINWVRQAPGQGLEWMGWISVYSGNTNYAQKVQGRVTMTADTSTSTAYMDLRSLRSDDTAVYYCAREGSSSSGDYYYGMDVWGQGTTVTVSSASTKGPSVFPLAPCSTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSNFGTQTYTCNVDHKPSNTKVDKTVE; L: DIVMTQTTPLSLSVTPGQPASISCKSSQSLLHTDGTTYLYWYLQKPGQPPQLLIYEVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDVGIYYCMQNIQLPWTFGQGTKVEIKRTVAAPSVFIFPPSDEEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSSKDSTYSLSSTLTLSKADYEKHKVYACCEVTHQGLSSPVTKSFNRGE; N: DIVMTQTTPLSLSVTPGQPASISCKSSQSLLHTDGTTYLYWYLQKPGQPPQLLIYEVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDVGIYYCMQNIQLPWTFGQGTKVEIKRTVAAPSVFIFPPSDEEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSSKDSTYSLSSTLTLSKADYEKHKVYACCEVTHQGLSSPVTKSFNRGE
Selected Chain(s)	A,B,H,M,L,N
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                                        (00:00:04)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:12:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:34)

• Minimal score value: -3.8289
• Maximal score value: 2.1906
• Average score: -0.7078
• Total score value: -890.4715

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	-1.2818
2	V	H	-0.6104
3	Q	H	-1.0386
4	L	H	0.0000
5	V	H	-0.2349
6	Q	H	0.0000
7	S	H	-0.7356
8	G	H	-0.6559
9	A	H	-0.4633
10	E	H	-0.8582
11	V	H	-0.5563
12	K	H	-1.5233
13	K	H	-2.2904
14	P	H	-1.9913
15	G	H	0.0000
16	A	H	-1.0449
17	S	H	-1.1831
18	V	H	0.0000
19	K	H	-1.8660
20	V	H	0.0000
21	S	H	-0.6551
22	C	H	0.0000
23	K	H	-1.3582
24	A	H	0.0000
25	S	H	-0.8830
26	G	H	-0.8601
27	Y	H	-0.2612
28	T	H	0.1270
29	F	H	0.0000
30	T	H	0.0000
31	S	H	0.0000
32	Y	H	0.1523
33	G	H	0.0000
34	I	H	0.0000
35	N	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	-0.6289
40	A	H	-0.9918
41	P	H	-1.0362
42	G	H	-1.2307
43	Q	H	-1.8542
44	G	H	-1.2969
45	L	H	0.0000
46	E	H	-0.9503
47	W	H	0.0000
48	M	H	0.0000
49	G	H	0.0000
50	W	H	0.0000
51	I	H	0.0000
52	S	H	0.0000
53	V	H	0.0000
54	Y	H	0.0000
55	S	H	-0.6644
56	G	H	-1.2978
57	N	H	-1.8704
58	T	H	-1.1429
59	N	H	-0.8690
60	Y	H	-0.8761
61	A	H	0.0000
62	Q	H	-2.2704
63	K	H	-2.2177
64	V	H	0.0000
65	Q	H	-2.0933
66	G	H	-1.6131
67	R	H	-1.0073
68	V	H	0.0000
69	T	H	-0.7875
70	M	H	0.0000
71	T	H	-0.5008
72	A	H	-0.6243
73	D	H	-0.9287
74	T	H	-0.4761
75	S	H	-0.4629
76	T	H	-0.6420
77	S	H	-0.7482
78	T	H	0.0000
79	A	H	0.0000
80	Y	H	-0.4955
81	M	H	0.0000
82	D	H	-1.0761
83	L	H	0.0000
84	R	H	-0.9675
85	S	H	0.0000
86	L	H	0.0000
87	R	H	-2.9945
88	S	H	-2.2216
89	D	H	-2.4966
90	D	H	0.0000
91	T	H	-0.9869
92	A	H	0.0000
93	V	H	0.2191
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	0.0000
99	E	H	0.0000
100	G	H	0.0000
101	S	H	0.0000
102	S	H	-0.4360
103	S	H	-0.5679
104	S	H	-1.0959
105	G	H	0.0000
106	D	H	-1.2853
107	Y	H	-0.0541
108	Y	H	0.0000
109	Y	H	0.0566
110	G	H	0.0000
111	M	H	0.0000
112	D	H	-0.0759
113	V	H	-0.2388
114	W	H	0.0000
115	G	H	0.0000
116	Q	H	-1.1439
117	G	H	-0.5455
118	T	H	0.0000
119	T	H	-0.2137
120	V	H	0.0000
121	T	H	0.0000
122	V	H	0.0000
123	S	H	-1.0629
124	S	H	-0.9734
125	A	H	-0.6124
126	S	H	-0.6487
127	T	H	-0.5909
128	K	H	-1.0811
129	G	H	-1.3491
130	P	H	-0.6557
131	S	H	-0.3793
132	V	H	0.0000
133	F	H	0.0000
134	P	H	-0.8679
135	L	H	0.0000
136	A	H	-0.2542
137	P	H	0.0578
138	C	H	0.1783
145	S	H	-0.4147
146	T	H	-0.3495
147	A	H	-0.1607
148	A	H	0.0000
149	L	H	0.0000
150	G	H	0.0000
151	C	H	0.0000
152	L	H	0.0000
153	V	H	0.0000
154	K	H	0.0000
155	D	H	-0.4305
156	Y	H	0.0000
157	F	H	0.0000
158	P	H	-0.8218
159	E	H	-0.8661
160	P	H	-1.0362
161	V	H	0.0000
162	T	H	-0.8172
163	V	H	-0.4774
164	S	H	-0.5221
165	W	H	0.0000
166	N	H	-0.8486
167	S	H	-0.7717
168	G	H	-0.5597
169	A	H	-0.2793
170	L	H	-0.1530
171	T	H	-0.2090
172	S	H	-0.2338
173	G	H	-0.2296
174	V	H	0.1857
175	H	H	-0.3497
176	T	H	-0.1452
177	F	H	0.0000
178	P	H	-0.4014
179	A	H	0.0300
180	V	H	0.3526
181	L	H	0.9605
182	Q	H	0.1753
183	S	H	-0.1186
184	S	H	-0.2212
185	G	H	-0.0366
186	L	H	-0.0180
187	Y	H	0.0000
188	S	H	0.0983
189	L	H	0.0000
190	S	H	0.0000
191	S	H	0.0000
192	V	H	0.0000
193	V	H	0.0000
194	T	H	-0.1400
195	V	H	0.0000
196	P	H	-0.4992
197	S	H	-0.4875
198	S	H	-0.6982
199	N	H	-0.9003
200	F	H	-0.8208
201	G	H	-1.2211
202	T	H	-0.9419
203	Q	H	-1.4217
204	T	H	-1.0590
205	Y	H	0.0000
206	T	H	-0.9604
207	C	H	0.0000
208	N	H	-1.4809
209	V	H	0.0000
210	D	H	-2.2891
211	H	H	0.0000
212	K	H	-2.9393
213	P	H	-1.7613
214	S	H	-1.8630
215	N	H	-2.6704
216	T	H	-2.2252
217	K	H	-2.8023
218	V	H	-1.6124
219	D	H	-2.3427
220	K	H	-1.3726
221	T	H	-1.1274
222	V	H	0.0000
223	E	H	-1.9291
1	D	L	-1.5194
2	I	L	0.0000
3	V	L	0.8460
4	M	L	0.0000
5	T	L	-0.4053
6	Q	L	0.0000
7	T	L	-0.2752
8	P	L	-0.0223
9	L	L	0.3322
10	S	L	-0.0392
11	L	L	-0.1405
12	S	L	-0.7775
13	V	L	0.0000
14	T	L	-1.5731
15	P	L	-1.7791
16	G	L	-2.0623
17	Q	L	-2.4453
18	P	L	-2.0016
19	A	L	0.0000
20	S	L	-0.7357
21	I	L	0.0000
22	S	L	-0.8325
23	C	L	0.0000
24	K	L	-1.9491
25	S	L	0.0000
26	S	L	-0.7831
27	Q	L	-1.0694
28	S	L	-0.5855
29	L	L	0.0000
30	L	L	1.0446
31	H	L	0.3329
32	T	L	0.1579
33	D	L	0.3244
34	G	L	0.1743
35	T	L	0.4596
36	T	L	0.3071
37	Y	L	0.0000
38	L	L	0.0000
39	Y	L	0.0000
40	W	L	0.0000
41	Y	L	0.0000
42	L	L	0.0000
43	Q	L	-0.7833
44	K	L	-1.3170
45	P	L	-1.3956
46	G	L	-1.4091
47	Q	L	-1.7808
48	P	L	-1.2152
49	P	L	0.0000
50	Q	L	-0.8581
51	L	L	0.0000
52	L	L	0.0000
53	I	L	0.0000
54	Y	L	0.0000
55	E	L	-0.2245
56	V	L	0.0000
57	S	L	-0.7764
58	N	L	-0.8911
59	R	L	-1.5713
60	F	L	-0.6199
61	S	L	-0.6249
62	G	L	-0.8991
63	V	L	0.0000
64	P	L	-1.4189
65	D	L	-2.3385
66	R	L	-2.0745
67	F	L	0.0000
68	S	L	-1.3853
69	G	L	-1.0395
70	S	L	-0.7414
71	G	L	-1.0193
72	S	L	-0.6527
73	G	L	-0.6328
74	T	L	-1.3642
75	D	L	-2.1270
76	F	L	0.0000
77	T	L	-0.9811
78	L	L	0.0000
79	K	L	-1.5363
80	I	L	0.0000
81	S	L	-2.3225
82	R	L	-3.0363
83	V	L	0.0000
84	E	L	-2.1993
85	A	L	-2.0100
86	E	L	-2.1758
87	D	L	0.0000
88	V	L	-1.0104
89	G	L	0.0000
90	I	L	-0.0139
91	Y	L	0.0000
92	Y	L	0.0000
93	C	L	0.0000
94	M	L	0.0000
95	Q	L	0.0000
96	N	L	0.0000
97	I	L	0.0000
98	Q	L	-1.2020
99	L	L	-0.4410
100	P	L	-0.6807
101	W	L	0.0000
102	T	L	-0.2353
103	F	L	0.0000
104	G	L	0.0000
105	Q	L	-1.2341
106	G	L	-0.6478
107	T	L	0.0000
108	K	L	-0.6056
109	V	L	0.0000
110	E	L	-1.1309
111	I	L	0.0000
112	K	L	-1.2953
113	R	L	-0.8774
114	T	L	-0.0607
115	V	L	0.3628
116	A	L	-0.0923
117	A	L	-0.1497
118	P	L	0.0000
119	S	L	-0.1534
120	V	L	0.0000
121	F	L	0.1021
122	I	L	0.1598
123	F	L	0.0000
124	P	L	-0.3344
125	P	L	-0.7157
126	S	L	-1.5887
127	D	L	-2.8707
128	E	L	-2.8350
129	Q	L	0.0000
130	L	L	-2.1170
131	K	L	-2.7994
132	S	L	-1.7974
133	G	L	-1.3370
134	T	L	-1.2015
135	A	L	0.0000
136	S	L	0.0000
137	V	L	0.0000
138	V	L	0.0000
139	C	L	0.0000
140	L	L	0.0000
141	L	L	0.0000
142	N	L	0.0000
143	N	L	-0.9495
144	F	L	0.0000
145	Y	L	0.0000
146	P	L	-1.6430
147	R	L	-2.8456
148	E	L	-3.1073
149	A	L	-2.3676
150	K	L	-2.4292
151	V	L	-1.1348
152	Q	L	-0.7230
153	W	L	0.0000
154	K	L	-0.4994
155	V	L	0.0000
156	D	L	-1.5322
157	N	L	-1.3611
158	A	L	-0.1347
159	L	L	0.7277
160	Q	L	-0.1655
161	S	L	-0.4829
162	G	L	-0.8704
163	N	L	-0.7941
164	S	L	-1.0875
165	Q	L	-1.2869
166	E	L	-1.8998
167	S	L	-1.0434
168	V	L	-1.0885
169	T	L	-1.2559
170	E	L	-2.3742
171	Q	L	-2.0783
172	D	L	-2.2525
173	S	L	-2.2920
174	K	L	-2.3156
175	D	L	-1.7741
176	S	L	-1.9631
177	T	L	0.0000
178	Y	L	0.0000
179	S	L	0.0000
180	L	L	0.0000
181	S	L	0.0000
182	S	L	0.0000
183	T	L	-0.6338
184	L	L	0.0000
185	T	L	-0.5024
186	L	L	-0.9553
187	S	L	-1.3909
188	K	L	-2.4596
189	A	L	-2.2714
190	D	L	-3.1876
191	Y	L	0.0000
192	E	L	-3.8212
193	K	L	-3.7532
194	H	L	-3.0173
195	K	L	-3.3036
196	V	L	-1.6850
197	Y	L	0.0000
198	A	L	0.0000
199	C	L	0.0000
200	E	L	-0.7213
201	V	L	0.0000
202	T	L	-1.2439
203	H	L	0.0000
204	Q	L	-1.7436
205	G	L	-0.4787
206	L	L	-0.2730
207	S	L	-0.4800
208	S	L	-0.4562
209	P	L	-0.5563
210	V	L	-0.0150
211	T	L	-0.4559
212	K	L	-0.6994
213	S	L	-0.5792
214	F	L	0.0000
215	N	L	-2.2938
216	R	L	-2.6421
217	G	L	-2.1589
218	E	L	-2.6027
1	V	A	1.2997
2	K	A	0.0000
3	P	A	0.0000
4	L	A	0.0000
5	Q	A	-1.1863
6	V	A	0.0000
7	E	A	-2.2941
8	P	A	-1.7102
9	P	A	-1.7633
10	E	A	-2.3994
11	P	A	-1.3464
12	V	A	-0.7777
13	V	A	0.0000
14	A	A	0.0000
15	V	A	0.0000
16	A	A	0.0742
17	L	A	0.0584
18	G	A	-0.9197
19	A	A	-1.0258
20	S	A	-1.7456
21	R	A	-1.8139
22	Q	A	-1.8372
23	L	A	0.0000
24	T	A	-1.8575
25	C	A	0.0000
26	R	A	-2.5369
27	L	A	-0.8861
28	A	A	-0.2248
29	C	A	-0.9326
30	A	A	-1.2756
31	D	A	-2.7946
32	R	A	-3.0533
33	G	A	-2.3884
34	A	A	-1.6248
35	S	A	-1.2048
36	V	A	-0.5815
37	Q	A	-0.5954
38	W	A	0.0000
39	R	A	-0.9979
40	G	A	-0.7779
41	L	A	-0.6999
42	D	A	-1.8153
43	T	A	-0.9943
44	S	A	-0.6055
45	L	A	-0.3777
46	G	A	-0.8356
47	A	A	-1.0584
48	V	A	0.0000
49	Q	A	-1.8727
50	S	A	-2.3231
51	D	A	-2.7406
52	T	A	-1.9287
53	G	A	-2.4244
54	R	A	-3.3081
55	S	A	-2.1602
56	V	A	0.0000
57	L	A	0.0000
58	T	A	0.0000
59	V	A	0.0000
60	R	A	-2.8337
61	N	A	-2.3091
62	A	A	0.0000
63	S	A	-0.8203
64	L	A	0.1978
65	S	A	-0.4811
66	A	A	-0.5250
67	A	A	-0.2282
68	G	A	-0.7012
69	T	A	-0.9103
70	R	A	0.0000
71	V	A	0.0000
72	C	A	0.0000
73	V	A	0.0000
74	G	A	0.0000
75	S	A	-0.1673
76	C	A	0.0000
77	G	A	-0.8249
78	G	A	0.0000
79	R	A	0.0000
80	T	A	0.0000
81	F	A	0.0000
82	Q	A	0.0000
83	H	A	0.0000
84	T	A	-0.6302
85	V	A	0.0000
86	Q	A	-1.1163
87	L	A	0.0000
88	L	A	0.4353
89	V	A	0.0000
90	Y	A	0.0000
91	A	A	0.0000
92	F	A	0.0000
93	P	A	-1.1848
94	N	A	-2.3578
95	Q	A	-2.3377
96	L	A	0.0000
97	T	A	-0.7383
98	V	A	-0.0680
99	S	A	-0.4149
100	P	A	-0.1701
101	A	A	0.1730
102	A	A	0.6668
103	L	A	0.0000
104	V	A	1.6047
105	P	A	0.4382
106	G	A	-0.6826
107	D	A	-1.2026
108	P	A	-1.6067
109	E	A	-2.3808
110	V	A	0.0000
111	A	A	-0.7898
112	C	A	0.0000
113	T	A	-0.5486
114	A	A	0.0000
115	H	A	-1.8972
116	K	A	-1.8032
117	V	A	0.0000
118	T	A	0.1060
119	P	A	-0.6141
120	V	A	-0.6473
121	D	A	-1.8565
122	P	A	-1.7984
123	N	A	-2.1973
124	A	A	0.0000
125	L	A	0.0000
126	S	A	-0.9157
127	F	A	-0.2452
128	S	A	-0.5787
129	L	A	0.0000
130	L	A	-1.3705
131	V	A	-0.9383
132	G	A	-1.0908
133	G	A	-1.4422
134	Q	A	-2.4459
135	E	A	-2.8240
136	L	A	-2.0253
137	E	A	-2.7125
138	G	A	-2.1117
139	A	A	-2.2630
140	Q	A	-2.2103
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184	A	B	0.0000
185	T	B	-1.0866
186	M	B	0.0000
187	R	B	-2.7192
188	L	B	-1.3096
189	P	B	-1.0397
190	G	B	-1.2428
191	L	B	-1.3274
192	E	B	-2.2817
193	L	B	-1.0280
194	S	B	-1.3286
195	H	B	-1.7289
196	R	B	-2.4698
197	Q	B	-1.6171
198	A	B	-0.4233
199	I	B	0.0000
200	P	B	0.5074
201	V	B	0.0000
202	L	B	2.1906