Input and runtime details for job 5282655 (precomputed example)

Input

	HP sequence		PPHHHPHPHHPHPPPPHHHPHPHHPPPPPHHHPP
	Lattice		Unrestricted 3D cubic (CUB)
	Structure Model		side chain model
	Allow symmetric structures		no
	Number of Structures		10
	One representative per equivalence class		no

	Job Submitted & Queued		@ Mon Jun 13 17:32:09 CEST 2016
	HPstruct Started		@ Mon Jun 13 17:32:25 CEST 2016
	HPstruct Finished & Post-Processing		@ Mon Jun 13 17:32:27 CEST 2016
	Job Completed		@ Mon Jun 13 17:32:28 CEST 2016

sidechain example

Exemplifies the prediction of optimal lattice protein structures including sidechain representations within the unrestricted cubic lattice.

List of optimal structures for input sequence PPHHHPHPHHPHPPPPHHHPHPHHPPPPPHHHPP within lattice CUB.

Minimal energy for any structure is -27.

Energy
-27	(U)R(F)R(U)B(U)L(U)B(L)U(R)L(F)U(R)F(R)U(F)B(R)B(D)R(D)R(D)U(L)F(D)F(D)L(D)F(L)D(R)F(L)D(B)D(B)R(U)R(U)B(D)B(D)B(D)U(L)F(L)F(L)U(F)B(B)	(B)R(F)R(U)B(U)L(U)B(L)U(R)L(F)U(R)F(R)U(F)B(R)B(D)R(D)R(D)U(L)F(D)F(D)L(D)F(L)D(R)F(L)D(B)D(B)R(U)R(U)B(D)B(D)B(D)U(L)F(L)F(L)U(F)B(B)	(L)R(F)R(U)B(U)L(U)B(L)U(R)L(F)U(R)F(R)U(F)B(R)B(D)R(D)R(D)U(L)F(D)F(D)L(D)F(L)D(R)F(L)D(B)D(B)R(U)R(U)B(D)B(D)B(D)U(L)F(L)F(L)U(F)B(B)	(F)R(F)R(U)B(U)L(U)B(L)U(R)L(F)U(R)F(R)U(F)B(R)B(D)R(D)R(D)U(L)F(D)F(D)L(D)F(L)D(R)F(L)D(B)D(B)R(U)R(U)B(D)B(D)B(D)U(L)F(L)F(L)U(F)B(B)	(D)R(F)R(U)B(U)L(U)B(L)U(R)L(F)U(R)F(R)U(F)B(R)B(D)R(D)R(D)U(L)F(D)F(D)L(D)F(L)D(R)F(L)D(B)D(B)R(U)R(U)B(D)B(D)B(D)U(L)F(L)F(L)U(F)B(B)	(U)R(F)R(U)B(U)L(U)B(L)U(R)L(F)U(R)F(R)U(F)B(R)B(D)R(D)R(D)U(L)F(D)F(D)L(D)F(L)D(R)F(L)D(B)D(B)R(U)R(D)B(D)B(D)B(D)U(L)F(L)F(L)U(F)B(B)	(B)R(F)R(U)B(U)L(U)B(L)U(R)L(F)U(R)F(R)U(F)B(R)B(D)R(D)R(D)U(L)F(D)F(D)L(D)F(L)D(R)F(L)D(B)D(B)R(U)R(D)B(D)B(D)B(D)U(L)F(L)F(L)U(F)B(B)	(L)R(F)R(U)B(U)L(U)B(L)U(R)L(F)U(R)F(R)U(F)B(R)B(D)R(D)R(D)U(L)F(D)F(D)L(D)F(L)D(R)F(L)D(B)D(B)R(U)R(D)B(D)B(D)B(D)U(L)F(L)F(L)U(F)B(B)	(F)R(F)R(U)B(U)L(U)B(L)U(R)L(F)U(R)F(R)U(F)B(R)B(D)R(D)R(D)U(L)F(D)F(D)L(D)F(L)D(R)F(L)D(B)D(B)R(U)R(D)B(D)B(D)B(D)U(L)F(L)F(L)U(F)B(B)	(D)R(F)R(U)B(U)L(U)B(L)U(R)L(F)U(R)F(R)U(F)B(R)B(D)R(D)R(D)U(L)F(D)F(D)L(D)F(L)D(R)F(L)D(B)D(B)R(U)R(D)B(D)B(D)B(D)U(L)F(L)F(L)U(F)B(B)

Select energy level: -27

This visualization is created with glmol using the color coding 'grey' = H, 'blue' = P, 'yellow' = backbone in side-chain models.

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Martin Mann, Sebastian Will, and Rolf Backofen
CPSP-tools - Exact and Complete Algorithms for High-throughput 3D Lattice Protein Studies.
In BMC Bioinformatics, 9, 230, 2008.
Martin Mann, Cameron Smith, Mohamad Rabbath, Marlien Edwards, Sebastian Will, and Rolf Backofen.
CPSP-web-tools: a server for 3D lattice protein studies.
Bioinformatics, 25 (5), 676-677, 2009.
Martin Mann, Rolf Backofen, and Sebastian Will.
Equivalence Classes of Optimal Structures in HP Protein Models Including Side Chains.
Proceedings of the Fifth Workshop on Constraint Based Methods for Bioinformatics (WCB09), 2009.
Rolf Backofen and Sebastian Will.
A constraint-based approach to fast and exact structure prediction in three-dimensional protein models.
Journal of Constraints, 11 (1), 5-30, 2006.

Results are computed with HPstruct version 2.4.6 linking Gecode 1.3.0 and BIU 2.3.6