D-I-TASSER results for H3BS89-D2

Input Sequence in FASTA format

>H3BS89 (123 residues)
DHWYETDARKHRDRCKAFNTRRVDPGFIYNNNNNLPLRASRSRLDRWEGKLLRARNRRQL
FAMSPADECSRQYNSTNMGLWRKCHRQGFDPEIAALIRKGEIERCTYIPRYLYGLPDDIS
HGY

Predicted Secondary Structure

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Sequence
DHWYETDARKHRDRCKAFNTRRVDPGFIYNNNNNLPLRASRSRLDRWEGKLLRARNRRQLFAMSPADECSRQYNSTNMGLWRKCHRQGFDPEIAALIRKGEIERCTYIPRYLYGLPDDISHGY
Prediction
CCCCCCCCHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCHHHHHHHCCCCCHHHCCCCCCCCHHHHHHHHHHHCCCHHHHHHHHHCHHHHHHHHHHHHCCCCCCCCCCC
Confidence
975326615788887522666789875567766676457865455202103420335653277632221885343212478999994788569999995405541145555326999898889

H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

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Sequence
DHWYETDARKHRDRCKAFNTRRVDPGFIYNNNNNLPLRASRSRLDRWEGKLLRARNRRQLFAMSPADECSRQYNSTNMGLWRKCHRQGFDPEIAALIRKGEIERCTYIPRYLYGLPDDISHGY
Prediction
842354545524741664456645454343544313144446525435742454643342242332550444333322200330244423550450145131530330442233326625467

Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Contact, Hydrogen and Distance Map Used in D-I-TASSER simulation

D-I-TASSER simulation is guided by the consensus contact map (left figure), distance map (middle figure) and Hydrogen bond network (right figure) derived based on confidence scores of AttentionPotential. In the contact, distance map and hydrogen bond networks, the axes mark the residue index along the sequence. For the contact map, each dot represents a residue pair with predicted contact, while for the distance map and hydrogen bond network, a color scale represents a distance of 1-20+ angstroms or a angle of 0-180 degree.

Top 10 threading templates used by D-I-TASSER

Rank	PDB hit	ID1	ID2	Cov	Norm. Zscore	Download alignment		20                  40                  60                  80                 100                 120                    |                   |                   |                   |                   |                   |
							SS	CCCCCCCCHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCHHHHHHHCCCCCHHHCCCCCCCCHHHHHHHHHHHCCCHHHHHHHHHCHHHHHHHHHHHHCCCCCCCCCCC
							Seq	DHWYETDARKHRDRCKAFNTRRVDPGFIYNNNNNLPLRASRSRLDRWEGKLLRARNRRQLFAMSPADECSRQYNSTNMGLWRKCHRQGFDPEIAALIRKGEIERCTYIPRYLYGLPDDISHGY
1	5owvC2	0.05	0.05	2.29	1.17	DEthreader		-MHASYALENELKELVFSLDKDTT-VLKFVRKILNLILEDENQLFVGIFDRLLNQFQSYEKHLLLAYENFLKEIEILNHQILEQLKSISEFKKIKNELYKSFEEIMKDFINLELFSQNLIQE-
2	1vt4I	0.06	0.06	2.54	0.44	CEthreader		GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG
3	4p3gA	0.07	0.07	2.76	0.55	EigenThreader		YGDYATYRTQLSGKLLNCRKKLNIATRLQLLTAERAWAHAGRTRSHIVSRLEKGARIAEKLAQALSDTDILDARAYAALLRGAALFEKQNWGACLKSYAICRIIYTALATSSKGDIFKELLSD
4	2fbwC	0.13	0.11	3.94	0.36	FFAS-3D		-----TTAKEEMARFWEKNTKSSRP---------LSPHISIYKWSLPMAMSITHRGTGVALSLGVSLFSVAALLLPEQFYVAVVKSLSLSPALIYSAKFALVFPLSY--HTWNGIRHDMGKGF
5	6wknA1	0.05	0.05	2.32	0.73	SPARKS-K		SRGVPEELTGLLEYLRWNSKYLTDSAYTEGSTGKTCLMKAVLNLQDGVNAMPLLQIDKDSGNPKLLVNAQCTDEFYQHSALHIAIEKRSLQCVKLLVENGAVHLRACGRFFQKHQGTCFYFGE
6	3cb2A	0.13	0.09	3.09	0.60	CNFpred		--------SYLLERLNDRY-----PKKLVQTYSVFPNQDEMSDV---------VQPYNSLLTLKRLTQNDCLVVLDNTALNRIATDR-SFSQINQLVSTIMSASTT-----------------
7	5xbjA1	0.06	0.06	2.45	1.17	DEthreader		QNQDLENYNKAWNDFASNP-NE-----NATKIALVSTLTESVNNTFATLDKIQKKVNDDIKNTVDEINRIGEEIATINKQIYG--QEALPTEHANELRDRRDE-LETL-KLVGQLAQLDRN-D
8	2yfqA	0.09	0.09	3.41	0.76	MapAlign		RFHPNVNMDEVKALSLWMTFKGGALGLPYGGGKGGICVDPAELSERELEQLSRGWIMSWFVDEYVKLNGERMDIGTFTGKFGGSEGRNEATGFGVAFTVKNIERQGGKVCAIAEWDRNEGNYA
9	6gym01	0.14	0.14	4.72	0.59	MUSTER		EKALV-ELENLMDYRTKELGYQEDFRGLGLSRKNLCLHPEVSKERKGTVVDEKCRRMTNGQAKRKLEEELCEYHENLYNIEVEDYLPKGVFSFEKLLKYCEKTLCPYFIVRRMISLCNISYHY
10	5kk2E	0.21	0.15	4.65	0.64	HHsearch		DYWLYSRGETHKGLCKQIDH----------EDADYE-------ADTAE---YFLRAVRAFPILSLCIAASE---------RHNIISAGIFFVSAGLNIIGI---IVY---I-SA-NAGYSYGW


(a) ID1 is the number of template residues identical to query divided by number of aligned residues.
(b) ID2 is the number of template residues identical to query divided by query sequence length.
(c) Cov is equal the number of aligned template residues divided by query sequence length.
(d) Norm. Zscore is the normalized Z-score of the threading alignments. A Normalized Z-score >1 means a good alignment and is highlighted in bold.
(e) Download alignment lists the threading program used to identify the template, and provide the 3D structure of aligned regions of threading templates (threading[1-10].pdb.gz).
(f) Template residues identical to query sequence are highlighted in color.

Top 1 final models from D-I-TASSER

Rank^a	Estimated TM-score^b
1	0.4952


(a) D-I-TASSER simulations generate a large ensemble of structural conformations, i.e. decoys. These decoys are clustered by SPICKER based on pairwise structure similarity to report up to five final models from the five largest clusters. Models are ranked in descending order of cluster size. If the simulations converge well, it is possible to have less than 5 models generated, which is usually an indication of good model quality.
(b) The model confidence is quantitatified by estimated TM-score (eTM-score), calculated based on significance of threading template alignments, contact map satisfaction rate, mean absolute error between distance of model and distance of AttentionPotential, and convergence of D-I-TASSER simulations. eTM-score is typically in the range of [0, 1], with higher eTM-score signifies higher model confidence.

References:
1. Wei Zheng, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.