Project name: spytag

Chain sequence(s)	A: DSATHIKFSKRDEDGKELAGATMELRRDSSGKKTIISTWISDGQVKDFYLYPGKYTFVETAAPDGYEEVVATAITFTTVNEEQGQVTVN; C: DSATHIKFSKRDEDGKELAGATMELRDSSGKKTIISTTWISDGQVKDFYLYPGKKYTFVETAAPDDGYEVVATAITFTVNEQGQVTTVNG; B: AHIVMVDAYKPT; D: AHIVMVVDAYKKPT
Selected Chain(s)	A,C,B,D
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                                          (00:03:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:11)

• Minimal score value: -3.3311
• Maximal score value: 1.5709
• Average score: -0.7034
• Total score value: -132.9427

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
22	D	A	-2.3437
23	S	A	-1.1006
24	A	A	0.1076
25	T	A	-0.4491
26	H	A	-0.4038
27	I	A	0.0000
28	K	A	-1.4283
29	F	A	0.0000
30	S	A	0.0000
31	K	A	0.0000
32	R	A	-1.4695
33	D	A	0.0000
34	E	A	-2.7446
35	D	A	-3.2175
36	G	A	-2.4488
37	K	A	-3.0635
38	E	A	-2.1700
39	L	A	-1.5349
40	A	A	-1.4968
41	G	A	-0.8112
42	A	A	0.0000
43	T	A	0.0000
44	M	A	0.0000
45	E	A	0.0000
46	L	A	0.0000
47	R	A	-1.2375
48	D	A	-1.5895
49	S	A	-1.5248
50	S	A	-1.2983
51	G	A	-1.6176
52	K	A	-2.1257
53	T	A	-0.7252
54	I	A	0.2094
55	S	A	0.0343
56	T	A	0.1471
57	W	A	0.0000
58	I	A	-0.2579
59	S	A	-1.1863
60	D	A	-2.5523
61	G	A	-2.0794
62	Q	A	-2.2586
63	V	A	-1.3574
64	K	A	-1.9953
65	D	A	-1.7340
66	F	A	0.0000
67	Y	A	1.0118
68	L	A	0.0000
69	Y	A	0.4033
70	P	A	-1.2715
71	G	A	-1.0198
72	K	A	-1.5581
73	Y	A	-0.9734
74	T	A	-0.4528
75	F	A	0.0000
76	V	A	0.5141
77	E	A	0.0000
78	T	A	0.0000
79	A	A	0.1749
80	A	A	-0.1910
81	P	A	-0.8163
82	D	A	-2.1040
83	G	A	-1.5573
84	Y	A	-1.0519
85	E	A	-1.1326
86	V	A	0.9711
87	A	A	0.6767
88	T	A	0.3636
89	A	A	0.4641
90	I	A	0.4607
91	T	A	-0.2856
92	F	A	0.0000
93	T	A	-0.6935
94	V	A	0.0000
95	N	A	-2.3892
96	E	A	-3.2036
97	Q	A	-2.9687
98	G	A	-2.1611
99	Q	A	-1.9812
100	V	A	-0.8030
101	T	A	-0.1527
102	V	A	0.4830
103	N	A	-0.6877
22	D	C	-2.0389
23	S	C	-1.5367
24	A	C	-0.7126
25	T	C	-0.6308
26	H	C	-0.4706
27	I	C	0.0000
28	K	C	-0.9670
29	F	C	0.0000
30	S	C	0.0000
31	K	C	0.0000
32	R	C	-1.4682
33	D	C	0.0000
34	E	C	-2.7910
35	D	C	-3.3311
36	G	C	-2.7193
37	K	C	-3.1464
38	E	C	-2.0996
39	L	C	-1.3813
40	A	C	-0.6581
41	G	C	-0.1450
42	A	C	0.0000
43	T	C	0.8599
44	M	C	0.0000
45	E	C	-0.1162
46	L	C	0.0000
47	R	C	-1.5270
48	D	C	-1.6128
49	S	C	-1.4187
50	S	C	-1.2505
51	G	C	-1.4527
52	K	C	-1.8514
53	T	C	-0.9898
54	I	C	-0.5714
55	S	C	0.0000
56	T	C	0.3385
57	W	C	0.7818
58	I	C	1.5709
59	S	C	0.0000
60	D	C	-1.2140
61	G	C	-1.3617
62	Q	C	-1.2188
63	V	C	-0.2721
64	K	C	-0.3610
65	D	C	0.0000
66	F	C	0.0000
67	Y	C	0.1431
68	L	C	0.0000
69	Y	C	-0.0860
70	P	C	-1.0914
71	G	C	-0.9925
72	K	C	-1.3905
73	Y	C	0.0000
74	T	C	-0.6180
75	F	C	0.0000
76	V	C	0.3773
77	E	C	0.0000
78	T	C	0.5602
79	A	C	0.2422
80	A	C	-0.0758
81	P	C	-0.7224
82	D	C	-2.1354
83	G	C	-1.4192
84	Y	C	-0.9530
85	E	C	-1.0235
86	V	C	1.1461
87	A	C	0.8002
88	T	C	0.4368
89	A	C	0.4127
90	I	C	0.5638
91	T	C	-0.1408
92	F	C	0.0000
93	T	C	-0.5760
94	V	C	0.0000
95	N	C	-2.1961
96	E	C	-2.8217
97	Q	C	-2.6898
98	G	C	-1.9750
99	Q	C	-1.9738
100	V	C	-0.6249
101	T	C	0.2156
102	V	C	1.2776
103	N	C	-0.1825
104	G	C	-0.2693
111	A	B	-0.8104
112	H	B	-0.9375
113	I	B	0.0000
114	V	B	1.0567
115	M	B	0.0000
116	V	B	0.2257
117	D	B	0.0000
118	A	B	-0.6190
119	Y	B	-0.7079
120	K	B	-1.7895
121	P	B	-1.0252
122	T	B	-0.4612
111	A	D	-0.8399
112	H	D	-0.9781
113	I	D	0.0000
114	V	D	0.6420
115	M	D	0.0000
116	V	D	0.2766
117	D	D	0.0000
118	A	D	-0.4675
119	Y	D	-0.5484
120	K	D	-1.4831
121	P	D	-0.8924
122	T	D	-0.3826