Project name: 4CMH

Chain sequence(s)	H: QVQLVQSGAEVAKPGTSVKLSCKASGYTFTDYWMQWVKQRPGQGLEWIGTIYPGDGDTGYAQKFQGKATLTADKSSKTVYMHLSSLASEDSAVYYCARGDYYGSNSLDYWGQGTSVTVSS; L: DIVMTQSHLSMSTSLGDPVSITCKASQDVSTVVAWYQQKPGQSPRRLIYSASYRYIGVPDRFTGSGAGTDFTFTISSVQAEDLAVYYCQQHYSPPYTFGGGTKLEIK
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                                          (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:15)

• Minimal score value: -2.8298
• Maximal score value: 1.765
• Average score: -0.481
• Total score value: -109.1828

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	-1.5367
2	V	H	-1.0260
3	Q	H	-1.2133
4	L	H	0.0000
5	V	H	0.7193
6	Q	H	0.0000
7	S	H	-0.4049
8	G	H	-0.3309
9	A	H	0.0352
11	E	H	0.3035
12	V	H	1.2444
13	A	H	-0.1334
14	K	H	-1.5445
15	P	H	-1.5379
16	G	H	-1.1367
17	T	H	-0.8937
18	S	H	-0.8716
19	V	H	-0.5692
20	K	H	-1.2869
21	L	H	0.0000
22	S	H	-0.2924
23	C	H	0.0000
24	K	H	-1.0077
25	A	H	0.0000
26	S	H	-1.0418
27	G	H	-1.0954
28	Y	H	-0.6018
29	T	H	-0.3734
30	F	H	0.0000
35	T	H	-1.0258
36	D	H	-0.3588
37	Y	H	0.0000
38	W	H	0.1187
39	M	H	0.0000
40	Q	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	K	H	0.0000
44	Q	H	-1.0262
45	R	H	-1.6165
46	P	H	-1.0994
47	G	H	-1.3697
48	Q	H	-1.9692
49	G	H	-1.3363
50	L	H	0.0000
51	E	H	-1.4603
52	W	H	0.0000
53	I	H	0.0000
54	G	H	0.0000
55	T	H	0.0000
56	I	H	0.0000
57	Y	H	-0.9357
58	P	H	0.0000
59	G	H	-1.6890
62	D	H	-2.6468
63	G	H	-2.1370
64	D	H	-2.3667
65	T	H	-1.0561
66	G	H	-0.6948
67	Y	H	-0.8477
68	A	H	0.0000
69	Q	H	-2.7167
70	K	H	-2.7592
71	F	H	0.0000
72	Q	H	-2.2779
74	G	H	-1.5833
75	K	H	-1.3965
76	A	H	0.0000
77	T	H	-0.6152
78	L	H	0.0000
79	T	H	-0.5668
80	A	H	-1.1814
81	D	H	-1.4202
82	K	H	-1.9563
83	S	H	-1.1265
84	S	H	-1.2084
85	K	H	-1.6850
86	T	H	0.0000
87	V	H	0.0000
88	Y	H	-0.2976
89	M	H	0.0000
90	H	H	-0.9090
91	L	H	0.0000
92	S	H	-0.7218
93	S	H	-0.8016
94	L	H	0.0000
95	A	H	-1.2333
96	S	H	-1.3897
97	E	H	-2.0017
98	D	H	0.0000
99	S	H	-0.6426
100	A	H	0.0000
101	V	H	-0.1542
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	R	H	0.0517
107	G	H	0.0000
108	D	H	0.6145
109	Y	H	1.5616
110	Y	H	1.5887
111	G	H	0.5809
112	S	H	0.4380
113	N	H	0.3653
114	S	H	0.0000
115	L	H	0.0000
116	D	H	0.0000
117	Y	H	-0.0925
118	W	H	-0.1292
119	G	H	0.0000
120	Q	H	-1.1677
121	G	H	-0.5908
122	T	H	0.0000
123	S	H	-0.1768
124	V	H	0.0000
125	T	H	0.0135
126	V	H	0.0000
127	S	H	-0.6164
128	S	H	-0.8957
1	D	L	-1.7641
2	I	L	0.0000
3	V	L	0.7654
4	M	L	0.0000
5	T	L	-0.6213
6	Q	L	0.0000
7	S	L	-0.6651
8	H	L	-0.6170
9	L	L	0.5856
10	S	L	-0.3925
11	M	L	-0.4285
12	S	L	-0.6665
13	T	L	0.0000
14	S	L	0.0362
15	L	L	0.6860
16	G	L	-0.2516
17	D	L	-0.6764
18	P	L	-0.6258
19	V	L	0.0000
20	S	L	-0.2595
21	I	L	0.0000
22	T	L	-0.9859
23	C	L	0.0000
24	K	L	-2.2834
25	A	L	0.0000
26	S	L	-1.2912
27	Q	L	-2.4769
28	D	L	-2.7241
29	V	L	0.0000
36	S	L	-0.8175
37	T	L	-0.1726
38	V	L	0.3221
39	V	L	0.0000
40	A	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	Q	L	-0.6810
44	Q	L	0.0000
45	K	L	-1.3707
46	P	L	-0.9875
47	G	L	-1.3607
48	Q	L	-1.9302
49	S	L	-1.2786
50	P	L	0.0000
51	R	L	-1.1376
52	R	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	0.4192
56	S	L	0.3873
57	A	L	0.0000
65	S	L	0.2414
66	Y	L	1.0933
67	R	L	-0.1436
68	Y	L	0.7736
69	I	L	1.7650
70	G	L	0.1359
71	V	L	0.0000
72	P	L	-1.0488
74	D	L	-2.2213
75	R	L	-1.3367
76	F	L	0.0000
77	T	L	-0.5964
78	G	L	0.0000
79	S	L	-0.4407
80	G	L	-1.0030
83	A	L	-1.0874
84	G	L	-1.7357
85	T	L	-2.3921
86	D	L	-2.8298
87	F	L	0.0000
88	T	L	-0.7836
89	F	L	0.0000
90	T	L	-0.2966
91	I	L	0.0000
92	S	L	-0.9468
93	S	L	-0.7394
94	V	L	0.0000
95	Q	L	-0.9353
96	A	L	-0.5708
97	E	L	-1.7864
98	D	L	0.0000
99	L	L	-0.3985
100	A	L	0.0000
101	V	L	-0.3718
102	Y	L	0.0000
103	Y	L	0.0000
104	C	L	0.0000
105	Q	L	0.0000
106	Q	L	0.0000
107	H	L	0.0000
108	Y	L	0.6473
109	S	L	-0.0024
114	P	L	-0.5600
115	P	L	-0.8125
116	Y	L	0.0000
117	T	L	-0.1227
118	F	L	0.0000
119	G	L	0.0000
120	G	L	-0.5808
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-1.1188
124	L	L	0.0000
125	E	L	-0.6113
126	I	L	0.9550
127	K	L	-0.8438