Aggrescan3D: 1f5f35110c5a4f7

Project name: 1f5f35110c5a4f7

Status: done

submitted: 2019-01-21 09:11:16, status changed: 2019-01-22 19:26:12

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Chain sequence(s)	A: PNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIVLSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQP
Distance of aggregation	10 Å
Dynamic mode	Yes

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Minimal score value: -5.1331
Maximal score value: 1.5445
Average score: -1.064
Total score value: -87.2495

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
residue index	residue name	chain	Aggrescan3D score	mutation
23	P	A	-0.9527
24	N	A	-1.2622
25	R	A	-1.9134
26	L	A	0.0000
27	I	A	0.0237
28	V	A	-0.5808
29	D	A	-1.2671
30	E	A	-1.5898
31	A	A	-1.2638
32	I	A	-1.3562
33	N	A	-2.2675
34	E	A	-2.6135
35	D	A	-1.9514
36	N	A	-1.5045
37	S	A	0.1445
38	V	A	0.5846
39	V	A	0.0000
40	S	A	-0.1629
41	L	A	0.0000
42	S	A	0.0000
43	Q	A	-1.8042
44	P	A	-2.1097
45	K	A	-2.0987
46	M	A	0.0000
47	D	A	-2.3286
48	E	A	-2.3421
49	L	A	-0.2285
50	Q	A	-1.2660
51	L	A	0.1576
52	F	A	0.4193
53	R	A	-1.1063
54	G	A	-0.8749
55	D	A	-1.6368
56	T	A	-0.1223
57	V	A	0.0000
58	L	A	0.3755
59	L	A	0.0000
60	K	A	-2.7797
61	G	A	0.0000
62	K	A	-3.9982
63	K	A	-4.2803
64	R	A	-5.1331
65	R	A	-4.9210
66	E	A	-3.2211
67	A	A	-0.7628
68	V	A	1.5445
69	C	A	0.0000
70	I	A	0.9835
71	V	A	0.0000
72	L	A	0.3275
73	S	A	0.0000
74	D	A	-0.9112
75	D	A	-1.0140
76	T	A	-0.9272
77	C	A	0.0000
78	S	A	-1.4384
79	D	A	-2.1682
80	E	A	-1.5487
81	K	A	-1.1085
82	I	A	0.0000
83	R	A	-0.8339
84	M	A	0.0000
85	N	A	0.0000
86	R	A	-1.6370
87	V	A	-0.2943
88	V	A	0.0000
89	R	A	0.0000
90	N	A	-2.3912
91	N	A	-2.5497
92	L	A	0.0000
93	R	A	-4.1246
94	V	A	-2.9581
95	R	A	-2.2843
96	L	A	-0.4201
97	G	A	-0.4045
98	D	A	-1.0740
99	V	A	0.0000
100	I	A	0.0000
101	S	A	-1.5761
102	I	A	-0.8767
103	Q	A	-0.7080
104	P	A	-0.8614

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Above is the comparison between the input structure and the most aggregation prone model (predicted in the flexibility simulations, download both models in the PDB file format , download table with rmsd values ). The picture presents the most aggregation prone model (in blue) superimposed on the input structure (in red). The plot shows rmsd profile (distances between residues of the superimposed structures).

Dynamic mode uses CABS-flex simulations of protein structure fluctuations. The structure fluctuations may have impact on the size and extent of aggregation "hot-spots" on the protein surface. The dynamic mode uses the following pipeline: (1) based on the input structure, CABS-flex predicts a set of different models reflecting protein dynamics in solution; (2) for each of these models A3D score is calculated; (3) finally, the most aggregation prone model (the model with the highest A3D score, -1.064 in this case) is selected and presented in A3D results.