Project name: ee7facba1b1a27f [mutate: IR110H, AG111H, AK111AH]

Chain sequence(s)	H: QVQLVQSGAEVKKPGASVKVSCKASGYTFTDFYTHWVRQAPGQGLEWMGRINPKSGVTDYAQKFQGRVTMTRDTAISTAYMEVSRLRSDDTAVYYCARDFGIAAVGTDHDAFDIWGQGTMVTVSS; L: DIVMTQSPDSLAVSLGERATINCKSSQSVLYSSNNKNYLAWYQQKPGQPPKLLIYWASTRESGVPDRFSGSGSGTDFTLTISSLQAEDVAVYYCQQYYSTPPLTFGGGTKVEIK
Selected Chain(s)	H,L
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	AK111AH,IR110H,AG111H
Energy difference between WT (input) and mutated protein (by FoldX)	-1.90924 kcal/mol

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)
[WARNING]    runJob:   Mutation {"idx": "111", "chain": "A", "oldres": "A", "newres": "K"} likely  
                       tried to mutate a chain that doesn't exist.                                 (00:00:00)
[INFO]       runJob:   Available chains: [u'H', u'L']                                              (00:00:00)
[WARNING]    runJob:   Could not find the requested mutation: {"idx": "111", "chain": "A",         
                       "oldres": "A", "newres": "K"}                                               (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:47)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:51)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)

• Minimal score value: -3.3707
• Maximal score value: 1.4825
• Average score: -0.6397
• Total score value: -152.8857

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	-1.2160
2	V	H	-0.3893
3	Q	H	-0.5823
4	L	H	0.0000
5	V	H	0.2153
6	Q	H	0.0000
7	S	H	-0.5503
8	G	H	-0.5605
9	A	H	0.0311
11	E	H	-0.0650
12	V	H	0.9318
13	K	H	-0.8876
14	K	H	-2.2972
15	P	H	-2.5060
16	G	H	-2.2714
17	A	H	-1.7412
18	S	H	-1.7564
19	V	H	0.0000
20	K	H	-1.7126
21	V	H	0.0000
22	S	H	-0.5851
23	C	H	0.0000
24	K	H	-0.4685
25	A	H	0.0000
26	S	H	-0.3670
27	G	H	-0.7281
28	Y	H	-0.4141
29	T	H	-0.4474
30	F	H	0.0000
35	T	H	-1.5973
36	D	H	-2.2641
37	F	H	-1.1345
38	Y	H	-0.4644
39	T	H	0.0000
40	H	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	R	H	0.0000
44	Q	H	-0.5839
45	A	H	-0.9759
46	P	H	-0.9826
47	G	H	-1.2143
48	Q	H	-1.7508
49	G	H	-1.1313
50	L	H	0.0000
51	E	H	-0.6831
52	W	H	0.0000
53	M	H	0.0000
54	G	H	0.0000
55	R	H	0.0000
56	I	H	0.0000
57	N	H	-0.4823
58	P	H	0.0000
59	K	H	-1.9589
62	S	H	-0.6689
63	G	H	-0.1941
64	V	H	1.1119
65	T	H	0.5343
66	D	H	-0.3284
67	Y	H	-1.0749
68	A	H	0.0000
69	Q	H	-2.5518
70	K	H	-2.6952
71	F	H	0.0000
72	Q	H	-2.4509
74	G	H	-1.7925
75	R	H	-1.8550
76	V	H	0.0000
77	T	H	-0.8118
78	M	H	0.0000
79	T	H	-0.3348
80	R	H	-0.6177
81	D	H	-0.2849
82	T	H	-0.2479
83	A	H	0.7141
84	I	H	1.4825
85	S	H	0.3644
86	T	H	0.0000
87	A	H	0.0000
88	Y	H	-0.6677
89	M	H	0.0000
90	E	H	-1.3299
91	V	H	0.0000
92	S	H	-1.8399
93	R	H	-2.8292
94	L	H	0.0000
95	R	H	-3.3707
96	S	H	-2.3287
97	D	H	-2.5297
98	D	H	0.0000
99	T	H	-0.8371
100	A	H	0.0000
101	V	H	0.2786
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	D	H	0.0000
108	F	H	0.2117
109	G	H	-1.1213
110	R	H	-2.0360	mutated: IR110H
111	G	H	-1.2468	mutated: AG111H
111A	A	H	-0.1800	mutated: AK111AH
111B	V	H	0.9617
112C	G	H	-0.1324
112B	T	H	-0.7134
112A	D	H	-1.5267
112	H	H	0.0000
113	D	H	0.0000
114	A	H	0.0000
115	F	H	0.0000
116	D	H	0.0087
117	I	H	0.1618
118	W	H	0.0000
119	G	H	0.0000
120	Q	H	-0.9728
121	G	H	-0.4518
122	T	H	0.0000
123	M	H	0.3508
124	V	H	0.0000
125	T	H	-0.2568
126	V	H	0.0000
127	S	H	-0.9920
128	S	H	-0.8319
1	D	L	-1.5861
2	I	L	0.0000
3	V	L	0.7349
4	M	L	0.0000
5	T	L	-0.9149
6	Q	L	-1.4623
7	S	L	-1.5911
8	P	L	-1.4227
9	D	L	-2.3402
10	S	L	-1.4662
11	L	L	-0.7164
12	A	L	-0.3980
13	V	L	-0.9835
14	S	L	-1.0325
15	L	L	-0.2057
16	G	L	-1.2325
17	E	L	-2.7603
18	R	L	-2.7963
19	A	L	0.0000
20	T	L	-0.8950
21	I	L	0.0000
22	N	L	-1.9102
23	C	L	0.0000
24	K	L	-2.4357
25	S	L	0.0000
26	S	L	-0.9735
27	Q	L	-1.5613
28	S	L	-0.8731
29	V	L	0.0000
30	L	L	-0.1400
31	Y	L	-0.0540
32	S	L	-0.7130
33	S	L	-0.8906
34	N	L	-1.5480
35	N	L	-1.8687
36	K	L	-1.4852
37	N	L	0.0000
38	Y	L	-0.0553
39	L	L	0.0000
40	A	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	Q	L	-0.5090
44	Q	L	0.0000
45	K	L	-1.1796
46	P	L	-0.8189
47	G	L	-1.1691
48	Q	L	-1.5956
49	P	L	-1.0598
50	P	L	0.0000
51	K	L	-0.9826
52	L	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	0.0000
56	W	L	-0.3073
57	A	L	0.0000
65	S	L	-0.6343
66	T	L	-0.5169
67	R	L	-1.2873
68	E	L	-0.9101
69	S	L	-0.7372
70	G	L	-0.9716
71	V	L	0.0000
72	P	L	-1.3980
74	D	L	-2.2346
75	R	L	-1.6358
76	F	L	0.0000
77	S	L	-0.8947
78	G	L	-0.5410
79	S	L	-0.7839
80	G	L	-1.2558
83	S	L	-1.1826
84	G	L	-1.0366
85	T	L	-1.6561
86	D	L	-2.5610
87	F	L	0.0000
88	T	L	-1.1671
89	L	L	0.0000
90	T	L	-0.7295
91	I	L	0.0000
92	S	L	-1.8256
93	S	L	-1.8503
94	L	L	0.0000
95	Q	L	-1.3447
96	A	L	-0.7374
97	E	L	-1.8774
98	D	L	0.0000
99	V	L	-0.4466
100	A	L	0.0000
101	V	L	-0.5559
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	Y	L	0.0000
108	Y	L	0.0086
109	S	L	-0.7186
113	T	L	-0.7864
114	P	L	-0.8186
115	P	L	-1.0106
116	L	L	0.0000
117	T	L	-0.0858
118	F	L	0.0000
119	G	L	0.0000
120	G	L	-1.0548
121	G	L	-1.1506
122	T	L	0.0000
123	K	L	-1.5110
124	V	L	0.0000
125	E	L	-0.7502
126	I	L	-0.1949
127	K	L	-1.3272