Project name: 4CHR

Chain sequence(s)	H: QVQLVQSGAEVKKPGASVKVSCKASGYTFTSYGINWVRQAPGQGLEWMGWISVYSGNTNYAQKVQGRVTMTADTSTSTAYMDLRSLRSDDTAVYYCAREGSSSSGDYYYGMDVWGQGTTVTVSS; L: DIVMTQTPLSLSVTPGQPASISCKSSQSLLHTDGTTYLYWYLQKPGQPPQLLIYEVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDVGIYYCMQNIQLPWTFGQGTKLEIK
Selected Chain(s)	H,L
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                                          (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)

• Minimal score value: -2.9722
• Maximal score value: 1.1655
• Average score: -0.5273
• Total score value: -124.4314

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	-1.1132
2	V	H	-0.1715
3	Q	H	-0.5341
4	L	H	0.0000
5	V	H	0.1789
6	Q	H	0.0000
7	S	H	-0.6208
8	G	H	-0.6311
9	A	H	-0.0291
11	E	H	0.0062
12	V	H	0.9582
13	K	H	-0.8683
14	K	H	-2.1224
15	P	H	-2.2327
16	G	H	-1.6705
17	A	H	-1.3695
18	S	H	-1.5422
19	V	H	0.0000
20	K	H	-1.9785
21	V	H	0.0000
22	S	H	-0.5127
23	C	H	0.0000
24	K	H	-0.5044
25	A	H	0.0000
26	S	H	-0.4617
27	G	H	-0.6358
28	Y	H	-0.1545
29	T	H	-0.0430
30	F	H	0.0000
35	T	H	0.3224
36	S	H	0.1762
37	Y	H	0.3241
38	G	H	0.0000
39	I	H	0.0000
40	N	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	R	H	0.0000
44	Q	H	-0.6697
45	A	H	-1.0625
46	P	H	-1.0502
47	G	H	-1.2167
48	Q	H	-1.8055
49	G	H	-1.1840
50	L	H	0.0000
51	E	H	-0.8838
52	W	H	0.0000
53	M	H	0.0000
54	G	H	0.0000
55	W	H	-0.0568
56	I	H	0.0000
57	S	H	-0.2704
58	V	H	0.0000
59	Y	H	0.8611
62	S	H	-0.2305
63	G	H	-0.8704
64	N	H	-1.4430
65	T	H	-0.8775
66	N	H	-0.5985
67	Y	H	-0.6595
68	A	H	0.0000
69	Q	H	-2.4948
70	K	H	-2.5079
71	V	H	0.0000
72	Q	H	-2.3458
74	G	H	-1.5960
75	R	H	-1.5204
76	V	H	0.0000
77	T	H	-0.7591
78	M	H	0.0000
79	T	H	-0.3576
80	A	H	-0.2469
81	D	H	-0.6368
82	T	H	-0.2376
83	S	H	-0.4172
84	T	H	-0.4541
85	S	H	-0.4781
86	T	H	0.0000
87	A	H	0.0000
88	Y	H	-0.4593
89	M	H	0.0000
90	D	H	-1.2559
91	L	H	0.0000
92	R	H	-1.5903
93	S	H	-1.4143
94	L	H	0.0000
95	R	H	-2.9722
96	S	H	-2.3107
97	D	H	-2.4977
98	D	H	0.0000
99	T	H	-0.8977
100	A	H	0.0000
101	V	H	0.0078
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	R	H	0.0000
107	E	H	-0.0196
108	G	H	0.0000
109	S	H	-0.1656
110	S	H	-0.4257
111	S	H	-0.6910
111A	S	H	-1.0249
111B	G	H	-1.2372
112B	D	H	-1.7355
112A	Y	H	-0.2361
112	Y	H	0.1832
113	Y	H	0.4772
114	G	H	0.0000
115	M	H	0.0000
116	D	H	0.0000
117	V	H	0.1559
118	W	H	-0.0423
119	G	H	0.0000
120	Q	H	-1.2299
121	G	H	-0.6171
122	T	H	0.0000
123	T	H	-0.0267
124	V	H	0.0000
125	T	H	-0.2977
126	V	H	0.0000
127	S	H	-1.0783
128	S	H	-0.8370
1	D	L	-1.4165
2	I	L	0.0000
3	V	L	0.9565
4	M	L	0.0000
5	T	L	-0.1111
6	Q	L	0.0000
7	T	L	0.1127
8	P	L	0.3916
9	L	L	1.1655
10	S	L	0.2933
11	L	L	0.2060
12	S	L	-0.6486
13	V	L	0.0000
14	T	L	-1.5536
15	P	L	-1.7560
16	G	L	-1.9260
17	Q	L	-2.1314
18	P	L	-1.6925
19	A	L	0.0000
20	S	L	-0.6921
21	I	L	0.0000
22	S	L	-0.7037
23	C	L	0.0000
24	K	L	-1.5027
25	S	L	0.0000
26	S	L	-0.5597
27	Q	L	-0.8946
28	S	L	-0.5748
29	L	L	0.0000
30	L	L	0.3094
31	H	L	-0.6555
32	T	L	-1.0282
34	D	L	-2.0238
35	G	L	-1.1992
36	T	L	-0.4415
37	T	L	-0.0915
38	Y	L	0.3122
39	L	L	0.0000
40	Y	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	L	L	0.0000
44	Q	L	-0.6139
45	K	L	-1.0540
46	P	L	-0.7765
47	G	L	-1.1616
48	Q	L	-1.7187
49	P	L	-1.1149
50	P	L	0.0000
51	Q	L	-0.5351
52	L	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	-0.1206
56	E	L	-0.1303
57	V	L	0.0000
65	S	L	-0.8282
66	N	L	-0.9724
67	R	L	-1.5498
68	F	L	-0.4963
69	S	L	-0.5724
70	G	L	-0.8679
71	V	L	0.0000
72	P	L	-1.2126
74	D	L	-2.1891
75	R	L	0.0000
76	F	L	0.0000
77	S	L	-1.2582
78	G	L	-0.8828
79	S	L	-0.9251
80	G	L	-1.2758
83	S	L	-0.9168
84	G	L	-0.7571
85	T	L	-1.4014
86	D	L	-2.4724
87	F	L	0.0000
88	T	L	-1.0368
89	L	L	0.0000
90	K	L	-1.3445
91	I	L	0.0000
92	S	L	-1.7933
93	R	L	-2.4721
94	V	L	0.0000
95	E	L	-2.6666
96	A	L	-1.7490
97	E	L	-2.1337
98	D	L	0.0000
99	V	L	-0.5881
100	G	L	0.0000
101	I	L	0.1463
102	Y	L	0.0000
103	Y	L	0.0000
104	C	L	0.0000
105	M	L	0.0000
106	Q	L	0.0000
107	N	L	0.0000
108	I	L	0.4508
109	Q	L	-0.1231
114	L	L	0.4799
115	P	L	-0.2871
116	W	L	0.0000
117	T	L	0.1043
118	F	L	0.1229
119	G	L	0.0000
120	Q	L	-0.6535
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-0.3072
124	L	L	0.0000
125	E	L	-0.7945
126	I	L	-0.8853
127	K	L	-1.7023