Solution structure of de novo macrocycle design10.1
type: datablock
alternative label: 6BEQ
link to mmcif: 6BEQ.cif.gz
link to pdbml: 6BEQ.xml.gz
link to pdbml noatom: 6BEQ-noatom.xml.gz
link to pdbml extatom: 6BEQ-extatom.xml.gz
link to doi: doi:10.2210/pdb6BEQ/pdb
datablock name: 6BEQ-noatom
has atom sites category: atom sitesCategory
has atom type category: atom typeCategory
has audit author category: audit authorCategory
has audit conform category: audit conformCategory
has chem comp category: chem compCategory
has chem comp atom category: chem comp atomCategory
has chem comp bond category: chem comp bondCategory
has citation category: citationCategory
has citation author category: citation authorCategory
has database 2 category: database 2Category
has database PDB caveat category: database PDB caveatCategory
has entity category: entityCategory
has entity poly category: entity polyCategory
has entity poly seq category: entity poly seqCategory
has entry category: entryCategory
has exptl category: exptlCategory
has pdbx audit revision category category: pdbx audit revision categoryCategory
has pdbx audit revision details category: pdbx audit revision detailsCategory
has pdbx audit revision group category: pdbx audit revision groupCategory
has pdbx audit revision history category: pdbx audit revision historyCategory
has pdbx audit revision item category: pdbx audit revision itemCategory
has pdbx audit support category: pdbx audit supportCategory
has pdbx database related category: pdbx database relatedCategory
has pdbx database status category: pdbx database statusCategory
has pdbx entity src syn category: pdbx entity src synCategory
has pdbx nmr ensemble category: pdbx nmr ensembleCategory
has pdbx nmr exptl category: pdbx nmr exptlCategory
has pdbx nmr exptl sample category: pdbx nmr exptl sampleCategory
has pdbx nmr exptl sample conditions category: pdbx nmr exptl sample conditionsCategory
has pdbx nmr refine category: pdbx nmr refineCategory
has pdbx nmr representative category: pdbx nmr representativeCategory
has pdbx nmr sample details category: pdbx nmr sample detailsCategory
has pdbx nmr software category: pdbx nmr softwareCategory
has pdbx nmr spectrometer category: pdbx nmr spectrometerCategory
has pdbx poly seq scheme category: pdbx poly seq schemeCategory
has pdbx struct assembly category: pdbx struct assemblyCategory
has pdbx struct assembly auth evidence category: pdbx struct assembly auth evidenceCategory
has pdbx struct assembly gen category: pdbx struct assembly genCategory
has pdbx struct assembly prop category: pdbx struct assembly propCategory
has pdbx struct oper list category: pdbx struct oper listCategory
has pdbx validate chiral category: pdbx validate chiralCategory
has pdbx validate close contact category: pdbx validate close contactCategory
has pdbx validate peptide omega category: pdbx validate peptide omegaCategory
has pdbx validate planes category: pdbx validate planesCategory
has pdbx validate rmsd angle category: pdbx validate rmsd angleCategory
has pdbx validate torsion category: pdbx validate torsionCategory
has struct category: structCategory
has struct asym category: struct asymCategory
has struct conn category: struct connCategory
has struct conn type category: struct conn typeCategory
has struct keywords category: struct keywordsCategory
has struct ref category: struct refCategory
has struct ref seq category: struct ref seqCategory

6BEQ
type: atom sites
of datablock: Solution structure of de novo macrocycle design10.1
reference to entry: 6BEQ
atom sites.entry id: 6BEQ
atom sites.fract transf matrix11: 1
atom sites.fract transf matrix12: 0
atom sites.fract transf matrix13: 0
atom sites.fract transf matrix21: 0
atom sites.fract transf matrix22: 1
atom sites.fract transf matrix23: 0
atom sites.fract transf matrix31: 0
atom sites.fract transf matrix32: 0
atom sites.fract transf matrix33: 1
atom sites.fract transf vector1: 0
atom sites.fract transf vector2: 0
atom sites.fract transf vector3: 0

6BEQ
referenced by atom sites: 6BEQ
type: entry
of datablock: Solution structure of de novo macrocycle design10.1
entry.id: 6BEQ
referenced by exptl: 6BEQ,SOLUTION NMR
referenced by struct: 6BEQ
referenced by struct keywords: 6BEQ
referenced by pdbx database status: 6BEQ
referenced by pdbx nmr ensemble: 6BEQ
referenced by pdbx nmr representative: 6BEQ
referenced by pdbx nmr refine: 6BEQ,1

http://rdf.wwpdb.org/pdb/6BEQ/atom_type/C
type: atom type
of datablock: Solution structure of de novo macrocycle design10.1
atom type.symbol: C

http://rdf.wwpdb.org/pdb/6BEQ/atom_type/H
type: atom type
of datablock: Solution structure of de novo macrocycle design10.1
atom type.symbol: H

http://rdf.wwpdb.org/pdb/6BEQ/atom_type/N
type: atom type
of datablock: Solution structure of de novo macrocycle design10.1
atom type.symbol: N

http://rdf.wwpdb.org/pdb/6BEQ/atom_type/O
type: atom type
of datablock: Solution structure of de novo macrocycle design10.1
atom type.symbol: O

http://rdf.wwpdb.org/pdb/6BEQ/audit_author/1
type: audit author
of datablock: Solution structure of de novo macrocycle design10.1
audit author.pdbx ordinal: 1
audit author.identifier ORCID: 0000-0003-2825-6836
audit author.name: Shortridge, M.D.

http://rdf.wwpdb.org/pdb/6BEQ/audit_author/2
type: audit author
of datablock: Solution structure of de novo macrocycle design10.1
audit author.pdbx ordinal: 2
audit author.name: Hosseinzadeh, P.

http://rdf.wwpdb.org/pdb/6BEQ/audit_author/3
type: audit author
of datablock: Solution structure of de novo macrocycle design10.1
audit author.pdbx ordinal: 3
audit author.name: Pardo-Avila, F.

http://rdf.wwpdb.org/pdb/6BEQ/audit_author/4
type: audit author
of datablock: Solution structure of de novo macrocycle design10.1
audit author.pdbx ordinal: 4
audit author.name: Varani, G.

http://rdf.wwpdb.org/pdb/6BEQ/audit_author/5
type: audit author
of datablock: Solution structure of de novo macrocycle design10.1
audit author.pdbx ordinal: 5
audit author.name: Baker, D.

mmcif pdbx.dic,5.381
type: audit conform
of datablock: Solution structure of de novo macrocycle design10.1
audit conform.dict name: mmcif_pdbx.dic
audit conform.dict version: 5.381
audit conform.dict location: http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic

ALA
type: chem comp
of datablock: Solution structure of de novo macrocycle design10.1
chem comp.id: ALA
chem comp.formula: C3 H7 N O2
chem comp.formula weight: 89.093
chem comp.mon nstd flag: y
chem comp.name: ALANINE
chem comp.type: L-peptide linking
link to chem comp: ALA
referenced by chem comp atom: HXT,ALA
referenced by chem comp bond: OXT,HXT,ALA
referenced by entity poly seq: 1,ALA,2
referenced by chem comp atom: N,ALA
referenced by chem comp atom: CA,ALA
referenced by chem comp atom: C,ALA
referenced by chem comp atom: O,ALA
referenced by chem comp atom: CB,ALA
referenced by chem comp atom: OXT,ALA
referenced by chem comp atom: H,ALA
referenced by chem comp atom: H2,ALA
referenced by chem comp atom: HA,ALA
referenced by chem comp atom: HB1,ALA
referenced by chem comp atom: HB2,ALA
referenced by chem comp atom: HB3,ALA
referenced by chem comp bond: N,CA,ALA
referenced by chem comp bond: N,H,ALA
referenced by chem comp bond: N,H2,ALA
referenced by chem comp bond: CA,C,ALA
referenced by chem comp bond: CA,CB,ALA
referenced by chem comp bond: CA,HA,ALA
referenced by chem comp bond: C,O,ALA
referenced by chem comp bond: C,OXT,ALA
referenced by chem comp bond: CB,HB1,ALA
referenced by chem comp bond: CB,HB2,ALA
referenced by chem comp bond: CB,HB3,ALA
referenced by entity poly seq: 1,ALA,1

ARG
type: chem comp
of datablock: Solution structure of de novo macrocycle design10.1
chem comp.id: ARG
chem comp.formula: C6 H15 N4 O2 1
chem comp.formula weight: 175.209
chem comp.mon nstd flag: y
chem comp.name: ARGININE
chem comp.type: L-peptide linking
link to chem comp: ARG
referenced by chem comp atom: HXT,ARG
referenced by chem comp bond: OXT,HXT,ARG
referenced by entity poly seq: 1,ARG,6
referenced by chem comp atom: N,ARG
referenced by chem comp atom: CA,ARG
referenced by chem comp atom: C,ARG
referenced by chem comp atom: O,ARG
referenced by chem comp atom: CB,ARG
referenced by chem comp atom: CG,ARG
referenced by chem comp atom: CD,ARG
referenced by chem comp atom: NE,ARG
referenced by chem comp atom: CZ,ARG
referenced by chem comp atom: NH1,ARG
referenced by chem comp atom: NH2,ARG
referenced by chem comp atom: OXT,ARG
referenced by chem comp atom: H,ARG
referenced by chem comp atom: H2,ARG
referenced by chem comp atom: HA,ARG
referenced by chem comp atom: HB2,ARG
referenced by chem comp atom: HB3,ARG
referenced by chem comp atom: HG2,ARG
referenced by chem comp atom: HG3,ARG
referenced by chem comp atom: HD2,ARG
referenced by chem comp atom: HD3,ARG
referenced by chem comp atom: HE,ARG
referenced by chem comp atom: HH11,ARG
referenced by chem comp atom: HH12,ARG
referenced by chem comp atom: HH21,ARG
referenced by chem comp atom: HH22,ARG
referenced by chem comp bond: N,CA,ARG
referenced by chem comp bond: N,H,ARG
referenced by chem comp bond: N,H2,ARG
referenced by chem comp bond: CA,C,ARG
referenced by chem comp bond: CA,CB,ARG
referenced by chem comp bond: CA,HA,ARG
referenced by chem comp bond: C,O,ARG
referenced by chem comp bond: C,OXT,ARG
referenced by chem comp bond: CB,CG,ARG
referenced by chem comp bond: CB,HB2,ARG
referenced by chem comp bond: CB,HB3,ARG
referenced by chem comp bond: CG,CD,ARG
referenced by chem comp bond: CG,HG2,ARG
referenced by chem comp bond: CG,HG3,ARG
referenced by chem comp bond: CD,NE,ARG
referenced by chem comp bond: CD,HD2,ARG
referenced by chem comp bond: CD,HD3,ARG
referenced by chem comp bond: NE,CZ,ARG
referenced by chem comp bond: NE,HE,ARG
referenced by chem comp bond: CZ,NH1,ARG
referenced by chem comp bond: CZ,NH2,ARG
referenced by chem comp bond: NH1,HH11,ARG
referenced by chem comp bond: NH1,HH12,ARG
referenced by chem comp bond: NH2,HH21,ARG
referenced by chem comp bond: NH2,HH22,ARG
referenced by entity poly seq: 1,ARG,3

DLE
type: chem comp
of datablock: Solution structure of de novo macrocycle design10.1
chem comp.id: DLE
chem comp.formula: C6 H13 N O2
chem comp.formula weight: 131.173
chem comp.name: D-LEUCINE
chem comp.type: D-peptide linking
link to chem comp: DLE
referenced by chem comp atom: HXT,DLE
referenced by chem comp bond: OXT,HXT,DLE
referenced by entity poly seq: 1,DLE,7
referenced by chem comp atom: N,DLE
referenced by chem comp atom: CA,DLE
referenced by chem comp atom: CB,DLE
referenced by chem comp atom: CG,DLE
referenced by chem comp atom: CD1,DLE
referenced by chem comp atom: CD2,DLE
referenced by chem comp atom: C,DLE
referenced by chem comp atom: O,DLE
referenced by chem comp atom: OXT,DLE
referenced by chem comp atom: H,DLE
referenced by chem comp atom: H2,DLE
referenced by chem comp atom: HA,DLE
referenced by chem comp atom: HB2,DLE
referenced by chem comp atom: HB3,DLE
referenced by chem comp atom: HG,DLE
referenced by chem comp atom: HD11,DLE
referenced by chem comp atom: HD12,DLE
referenced by chem comp atom: HD13,DLE
referenced by chem comp atom: HD21,DLE
referenced by chem comp atom: HD22,DLE
referenced by chem comp atom: HD23,DLE
referenced by chem comp bond: N,CA,DLE
referenced by chem comp bond: N,H,DLE
referenced by chem comp bond: N,H2,DLE
referenced by chem comp bond: CA,CB,DLE
referenced by chem comp bond: CA,C,DLE
referenced by chem comp bond: CA,HA,DLE
referenced by chem comp bond: CB,CG,DLE
referenced by chem comp bond: CB,HB2,DLE
referenced by chem comp bond: CB,HB3,DLE
referenced by chem comp bond: CG,CD1,DLE
referenced by chem comp bond: CG,CD2,DLE
referenced by chem comp bond: CG,HG,DLE
referenced by chem comp bond: CD1,HD11,DLE
referenced by chem comp bond: CD1,HD12,DLE
referenced by chem comp bond: CD1,HD13,DLE
referenced by chem comp bond: CD2,HD21,DLE
referenced by chem comp bond: CD2,HD22,DLE
referenced by chem comp bond: CD2,HD23,DLE
referenced by chem comp bond: C,O,DLE
referenced by chem comp bond: C,OXT,DLE

DPR
type: chem comp
of datablock: Solution structure of de novo macrocycle design10.1
chem comp.id: DPR
chem comp.formula: C5 H9 N O2
chem comp.formula weight: 115.13
chem comp.name: D-PROLINE
chem comp.type: D-peptide linking
link to chem comp: DPR
referenced by chem comp atom: HXT,DPR
referenced by chem comp bond: OXT,HXT,DPR
referenced by entity poly seq: 1,DPR,5
referenced by chem comp atom: N,DPR
referenced by chem comp atom: CA,DPR
referenced by chem comp atom: CB,DPR
referenced by chem comp atom: CG,DPR
referenced by chem comp atom: CD,DPR
referenced by chem comp atom: C,DPR
referenced by chem comp atom: O,DPR
referenced by chem comp atom: OXT,DPR
referenced by chem comp atom: H,DPR
referenced by chem comp atom: HA,DPR
referenced by chem comp atom: HB2,DPR
referenced by chem comp atom: HB3,DPR
referenced by chem comp atom: HG2,DPR
referenced by chem comp atom: HG3,DPR
referenced by chem comp atom: HD2,DPR
referenced by chem comp atom: HD3,DPR
referenced by chem comp bond: N,CA,DPR
referenced by chem comp bond: N,CD,DPR
referenced by chem comp bond: N,H,DPR
referenced by chem comp bond: CA,CB,DPR
referenced by chem comp bond: CA,C,DPR
referenced by chem comp bond: CA,HA,DPR
referenced by chem comp bond: CB,CG,DPR
referenced by chem comp bond: CB,HB2,DPR
referenced by chem comp bond: CB,HB3,DPR
referenced by chem comp bond: CG,CD,DPR
referenced by chem comp bond: CG,HG2,DPR
referenced by chem comp bond: CG,HG3,DPR
referenced by chem comp bond: CD,HD2,DPR
referenced by chem comp bond: CD,HD3,DPR
referenced by chem comp bond: C,O,DPR
referenced by chem comp bond: C,OXT,DPR

DTH
type: chem comp
of datablock: Solution structure of de novo macrocycle design10.1
chem comp.id: DTH
chem comp.formula: C4 H9 N O3
chem comp.formula weight: 119.119
chem comp.name: D-THREONINE
chem comp.type: D-peptide linking
link to chem comp: DTH
referenced by chem comp atom: HXT,DTH
referenced by chem comp bond: OXT,HXT,DTH
referenced by entity poly seq: 1,DTH,8
referenced by chem comp atom: N,DTH
referenced by chem comp atom: CA,DTH
referenced by chem comp atom: CB,DTH
referenced by chem comp atom: CG2,DTH
referenced by chem comp atom: OG1,DTH
referenced by chem comp atom: C,DTH
referenced by chem comp atom: O,DTH
referenced by chem comp atom: OXT,DTH
referenced by chem comp atom: H,DTH
referenced by chem comp atom: H2,DTH
referenced by chem comp atom: HA,DTH
referenced by chem comp atom: HB,DTH
referenced by chem comp atom: HG21,DTH
referenced by chem comp atom: HG22,DTH
referenced by chem comp atom: HG23,DTH
referenced by chem comp atom: HG1,DTH
referenced by chem comp bond: N,CA,DTH
referenced by chem comp bond: N,H,DTH
referenced by chem comp bond: N,H2,DTH
referenced by chem comp bond: CA,CB,DTH
referenced by chem comp bond: CA,C,DTH
referenced by chem comp bond: CA,HA,DTH
referenced by chem comp bond: CB,CG2,DTH
referenced by chem comp bond: CB,OG1,DTH
referenced by chem comp bond: CB,HB,DTH
referenced by chem comp bond: CG2,HG21,DTH
referenced by chem comp bond: CG2,HG22,DTH
referenced by chem comp bond: CG2,HG23,DTH
referenced by chem comp bond: OG1,HG1,DTH
referenced by chem comp bond: C,O,DTH
referenced by chem comp bond: C,OXT,DTH

DVA
type: chem comp
of datablock: Solution structure of de novo macrocycle design10.1
chem comp.id: DVA
chem comp.formula: C5 H11 N O2
chem comp.formula weight: 117.146
chem comp.name: D-VALINE
chem comp.type: D-peptide linking
link to chem comp: DVA
referenced by chem comp atom: HXT,DVA
referenced by chem comp bond: OXT,HXT,DVA
referenced by entity poly seq: 1,DVA,4
referenced by chem comp atom: N,DVA
referenced by chem comp atom: CA,DVA
referenced by chem comp atom: CB,DVA
referenced by chem comp atom: CG1,DVA
referenced by chem comp atom: CG2,DVA
referenced by chem comp atom: C,DVA
referenced by chem comp atom: O,DVA
referenced by chem comp atom: OXT,DVA
referenced by chem comp atom: H,DVA
referenced by chem comp atom: H2,DVA
referenced by chem comp atom: HA,DVA
referenced by chem comp atom: HB,DVA
referenced by chem comp atom: HG11,DVA
referenced by chem comp atom: HG12,DVA
referenced by chem comp atom: HG13,DVA
referenced by chem comp atom: HG21,DVA
referenced by chem comp atom: HG22,DVA
referenced by chem comp atom: HG23,DVA
referenced by chem comp bond: N,CA,DVA
referenced by chem comp bond: N,H,DVA
referenced by chem comp bond: N,H2,DVA
referenced by chem comp bond: CA,CB,DVA
referenced by chem comp bond: CA,C,DVA
referenced by chem comp bond: CA,HA,DVA
referenced by chem comp bond: CB,CG1,DVA
referenced by chem comp bond: CB,CG2,DVA
referenced by chem comp bond: CB,HB,DVA
referenced by chem comp bond: CG1,HG11,DVA
referenced by chem comp bond: CG1,HG12,DVA
referenced by chem comp bond: CG1,HG13,DVA
referenced by chem comp bond: CG2,HG21,DVA
referenced by chem comp bond: CG2,HG22,DVA
referenced by chem comp bond: CG2,HG23,DVA
referenced by chem comp bond: C,O,DVA
referenced by chem comp bond: C,OXT,DVA

GLU
type: chem comp
of datablock: Solution structure of de novo macrocycle design10.1
chem comp.id: GLU
chem comp.formula: C5 H9 N O4
chem comp.formula weight: 147.129
chem comp.mon nstd flag: y
chem comp.name: GLUTAMIC ACID
chem comp.type: L-peptide linking
link to chem comp: GLU
referenced by chem comp atom: HXT,GLU
referenced by chem comp bond: OXT,HXT,GLU
referenced by entity poly seq: 1,GLU,10
referenced by chem comp atom: N,GLU
referenced by chem comp atom: CA,GLU
referenced by chem comp atom: C,GLU
referenced by chem comp atom: O,GLU
referenced by chem comp atom: CB,GLU
referenced by chem comp atom: CG,GLU
referenced by chem comp atom: CD,GLU
referenced by chem comp atom: OE1,GLU
referenced by chem comp atom: OE2,GLU
referenced by chem comp atom: OXT,GLU
referenced by chem comp atom: H,GLU
referenced by chem comp atom: H2,GLU
referenced by chem comp atom: HA,GLU
referenced by chem comp atom: HB2,GLU
referenced by chem comp atom: HB3,GLU
referenced by chem comp atom: HG2,GLU
referenced by chem comp atom: HG3,GLU
referenced by chem comp atom: HE2,GLU
referenced by chem comp bond: N,CA,GLU
referenced by chem comp bond: N,H,GLU
referenced by chem comp bond: N,H2,GLU
referenced by chem comp bond: CA,C,GLU
referenced by chem comp bond: CA,CB,GLU
referenced by chem comp bond: CA,HA,GLU
referenced by chem comp bond: C,O,GLU
referenced by chem comp bond: C,OXT,GLU
referenced by chem comp bond: CB,CG,GLU
referenced by chem comp bond: CB,HB2,GLU
referenced by chem comp bond: CB,HB3,GLU
referenced by chem comp bond: CG,CD,GLU
referenced by chem comp bond: CG,HG2,GLU
referenced by chem comp bond: CG,HG3,GLU
referenced by chem comp bond: CD,OE1,GLU
referenced by chem comp bond: CD,OE2,GLU
referenced by chem comp bond: OE2,HE2,GLU

PRO
type: chem comp
of datablock: Solution structure of de novo macrocycle design10.1
chem comp.id: PRO
chem comp.formula: C5 H9 N O2
chem comp.formula weight: 115.13
chem comp.mon nstd flag: y
chem comp.name: PROLINE
chem comp.type: L-peptide linking
link to chem comp: PRO
referenced by chem comp atom: HXT,PRO
referenced by chem comp bond: OXT,HXT,PRO
referenced by entity poly seq: 1,PRO,9
referenced by chem comp atom: N,PRO
referenced by chem comp atom: CA,PRO
referenced by chem comp atom: C,PRO
referenced by chem comp atom: O,PRO
referenced by chem comp atom: CB,PRO
referenced by chem comp atom: CG,PRO
referenced by chem comp atom: CD,PRO
referenced by chem comp atom: OXT,PRO
referenced by chem comp atom: H,PRO
referenced by chem comp atom: HA,PRO
referenced by chem comp atom: HB2,PRO
referenced by chem comp atom: HB3,PRO
referenced by chem comp atom: HG2,PRO
referenced by chem comp atom: HG3,PRO
referenced by chem comp atom: HD2,PRO
referenced by chem comp atom: HD3,PRO
referenced by chem comp bond: N,CA,PRO
referenced by chem comp bond: N,CD,PRO
referenced by chem comp bond: N,H,PRO
referenced by chem comp bond: CA,C,PRO
referenced by chem comp bond: CA,CB,PRO
referenced by chem comp bond: CA,HA,PRO
referenced by chem comp bond: C,O,PRO
referenced by chem comp bond: C,OXT,PRO
referenced by chem comp bond: CB,CG,PRO
referenced by chem comp bond: CB,HB2,PRO
referenced by chem comp bond: CB,HB3,PRO
referenced by chem comp bond: CG,CD,PRO
referenced by chem comp bond: CG,HG2,PRO
referenced by chem comp bond: CG,HG3,PRO
referenced by chem comp bond: CD,HD2,PRO
referenced by chem comp bond: CD,HD3,PRO

N,ALA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ALA
chem comp atom.atom id: N
chem comp atom.comp id: ALA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N
referenced by chem comp bond: N,H2,ALA
referenced by chem comp bond: N,CA,ALA
referenced by chem comp bond: N,H,ALA

CA,ALA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ALA
chem comp atom.atom id: CA
chem comp atom.comp id: ALA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: S
chem comp atom.type symbol: C
referenced by chem comp bond: CA,HA,ALA
referenced by chem comp bond: N,CA,ALA
referenced by chem comp bond: CA,C,ALA
referenced by chem comp bond: CA,CB,ALA

C,ALA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ALA
chem comp atom.atom id: C
chem comp atom.comp id: ALA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: C,OXT,ALA
referenced by chem comp bond: CA,C,ALA
referenced by chem comp bond: C,O,ALA

O,ALA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ALA
chem comp atom.atom id: O
chem comp atom.comp id: ALA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: C,O,ALA

CB,ALA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ALA
chem comp atom.atom id: CB
chem comp atom.comp id: ALA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CB,HB3,ALA
referenced by chem comp bond: CA,CB,ALA
referenced by chem comp bond: CB,HB1,ALA
referenced by chem comp bond: CB,HB2,ALA

OXT,ALA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ALA
chem comp atom.atom id: OXT
chem comp atom.comp id: ALA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: OXT,HXT,ALA
referenced by chem comp bond: C,OXT,ALA

H,ALA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ALA
chem comp atom.atom id: H
chem comp atom.comp id: ALA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: N,H,ALA

H2,ALA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ALA
chem comp atom.atom id: H2
chem comp atom.comp id: ALA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: N,H2,ALA

HA,ALA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ALA
chem comp atom.atom id: HA
chem comp atom.comp id: ALA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CA,HA,ALA

HB1,ALA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ALA
chem comp atom.atom id: HB1
chem comp atom.comp id: ALA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB1,ALA

HB2,ALA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ALA
chem comp atom.atom id: HB2
chem comp atom.comp id: ALA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB2,ALA

HB3,ALA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ALA
chem comp atom.atom id: HB3
chem comp atom.comp id: ALA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB3,ALA

HXT,ALA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ALA
chem comp atom.atom id: HXT
chem comp atom.comp id: ALA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: OXT,HXT,ALA

N,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: N
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N
referenced by chem comp bond: N,H2,ARG
referenced by chem comp bond: N,CA,ARG
referenced by chem comp bond: N,H,ARG

CA,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: CA
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: S
chem comp atom.type symbol: C
referenced by chem comp bond: CA,HA,ARG
referenced by chem comp bond: N,CA,ARG
referenced by chem comp bond: CA,C,ARG
referenced by chem comp bond: CA,CB,ARG

C,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: C
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: C,OXT,ARG
referenced by chem comp bond: CA,C,ARG
referenced by chem comp bond: C,O,ARG

O,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: O
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: C,O,ARG

CB,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: CB
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CB,HB3,ARG
referenced by chem comp bond: CA,CB,ARG
referenced by chem comp bond: CB,CG,ARG
referenced by chem comp bond: CB,HB2,ARG

CG,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: CG
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CG,HG3,ARG
referenced by chem comp bond: CB,CG,ARG
referenced by chem comp bond: CG,CD,ARG
referenced by chem comp bond: CG,HG2,ARG

CD,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: CD
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CD,HD3,ARG
referenced by chem comp bond: CG,CD,ARG
referenced by chem comp bond: CD,NE,ARG
referenced by chem comp bond: CD,HD2,ARG

NE,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: NE
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N
referenced by chem comp bond: NE,HE,ARG
referenced by chem comp bond: CD,NE,ARG
referenced by chem comp bond: NE,CZ,ARG

CZ,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: CZ
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CZ,NH2,ARG
referenced by chem comp bond: NE,CZ,ARG
referenced by chem comp bond: CZ,NH1,ARG

NH1,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: NH1
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N
referenced by chem comp bond: NH1,HH12,ARG
referenced by chem comp bond: CZ,NH1,ARG
referenced by chem comp bond: NH1,HH11,ARG

NH2,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: NH2
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 24
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N
referenced by chem comp bond: NH2,HH22,ARG
referenced by chem comp bond: CZ,NH2,ARG
referenced by chem comp bond: NH2,HH21,ARG

OXT,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: OXT
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 25
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: OXT,HXT,ARG
referenced by chem comp bond: C,OXT,ARG

H,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: H
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 26
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: N,H,ARG

H2,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: H2
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 27
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: N,H2,ARG

HA,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: HA
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 28
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CA,HA,ARG

HB2,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: HB2
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 29
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB2,ARG

HB3,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: HB3
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 30
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB3,ARG

HG2,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: HG2
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 31
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG,HG2,ARG

HG3,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: HG3
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 32
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG,HG3,ARG

HD2,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: HD2
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 33
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CD,HD2,ARG

HD3,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: HD3
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 34
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CD,HD3,ARG

HE,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: HE
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 35
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: NE,HE,ARG

HH11,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: HH11
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 36
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: NH1,HH11,ARG

HH12,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: HH12
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 37
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: NH1,HH12,ARG

HH21,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: HH21
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 38
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: NH2,HH21,ARG

HH22,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: HH22
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 39
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: NH2,HH22,ARG

HXT,ARG
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: ARG
chem comp atom.atom id: HXT
chem comp atom.comp id: ARG
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 40
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: OXT,HXT,ARG

N,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: N
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 41
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N
referenced by chem comp bond: N,H2,DLE
referenced by chem comp bond: N,CA,DLE
referenced by chem comp bond: N,H,DLE

CA,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: CA
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 42
chem comp atom.pdbx stereo config: R
chem comp atom.type symbol: C
referenced by chem comp bond: CA,HA,DLE
referenced by chem comp bond: N,CA,DLE
referenced by chem comp bond: CA,CB,DLE
referenced by chem comp bond: CA,C,DLE

CB,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: CB
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 43
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CB,HB3,DLE
referenced by chem comp bond: CA,CB,DLE
referenced by chem comp bond: CB,CG,DLE
referenced by chem comp bond: CB,HB2,DLE

CG,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: CG
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 44
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CG,HG,DLE
referenced by chem comp bond: CB,CG,DLE
referenced by chem comp bond: CG,CD1,DLE
referenced by chem comp bond: CG,CD2,DLE

CD1,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: CD1
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 45
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CD1,HD13,DLE
referenced by chem comp bond: CG,CD1,DLE
referenced by chem comp bond: CD1,HD11,DLE
referenced by chem comp bond: CD1,HD12,DLE

CD2,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: CD2
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 46
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CD2,HD23,DLE
referenced by chem comp bond: CG,CD2,DLE
referenced by chem comp bond: CD2,HD21,DLE
referenced by chem comp bond: CD2,HD22,DLE

C,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: C
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 47
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: C,OXT,DLE
referenced by chem comp bond: CA,C,DLE
referenced by chem comp bond: C,O,DLE

O,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: O
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 48
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: C,O,DLE

OXT,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: OXT
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 49
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: OXT,HXT,DLE
referenced by chem comp bond: C,OXT,DLE

H,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: H
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 50
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: N,H,DLE

H2,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: H2
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 51
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: N,H2,DLE

HA,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: HA
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 52
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CA,HA,DLE

HB2,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: HB2
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 53
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB2,DLE

HB3,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: HB3
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 54
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB3,DLE

HG,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: HG
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 55
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG,HG,DLE

HD11,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: HD11
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 56
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CD1,HD11,DLE

HD12,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: HD12
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 57
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CD1,HD12,DLE

HD13,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: HD13
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 58
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CD1,HD13,DLE

HD21,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: HD21
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 59
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CD2,HD21,DLE

HD22,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: HD22
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 60
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CD2,HD22,DLE

HD23,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: HD23
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 61
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CD2,HD23,DLE

HXT,DLE
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DLE
chem comp atom.atom id: HXT
chem comp atom.comp id: DLE
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 62
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: OXT,HXT,DLE

N,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: N
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 63
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N
referenced by chem comp bond: N,H,DPR
referenced by chem comp bond: N,CA,DPR
referenced by chem comp bond: N,CD,DPR

CA,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: CA
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 64
chem comp atom.pdbx stereo config: R
chem comp atom.type symbol: C
referenced by chem comp bond: CA,HA,DPR
referenced by chem comp bond: N,CA,DPR
referenced by chem comp bond: CA,CB,DPR
referenced by chem comp bond: CA,C,DPR

CB,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: CB
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 65
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CB,HB3,DPR
referenced by chem comp bond: CA,CB,DPR
referenced by chem comp bond: CB,CG,DPR
referenced by chem comp bond: CB,HB2,DPR

CG,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: CG
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 66
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CG,HG3,DPR
referenced by chem comp bond: CB,CG,DPR
referenced by chem comp bond: CG,CD,DPR
referenced by chem comp bond: CG,HG2,DPR

CD,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: CD
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 67
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CD,HD3,DPR
referenced by chem comp bond: CG,CD,DPR
referenced by chem comp bond: N,CD,DPR
referenced by chem comp bond: CD,HD2,DPR

C,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: C
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 68
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: C,OXT,DPR
referenced by chem comp bond: CA,C,DPR
referenced by chem comp bond: C,O,DPR

O,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: O
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 69
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: C,O,DPR

OXT,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: OXT
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 70
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: OXT,HXT,DPR
referenced by chem comp bond: C,OXT,DPR

H,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: H
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 71
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: N,H,DPR

HA,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: HA
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 72
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CA,HA,DPR

HB2,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: HB2
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 73
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB2,DPR

HB3,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: HB3
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 74
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB3,DPR

HG2,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: HG2
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 75
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG,HG2,DPR

HG3,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: HG3
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 76
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG,HG3,DPR

HD2,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: HD2
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 77
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CD,HD2,DPR

HD3,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: HD3
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 78
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CD,HD3,DPR

HXT,DPR
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DPR
chem comp atom.atom id: HXT
chem comp atom.comp id: DPR
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 79
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: OXT,HXT,DPR

N,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: N
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 80
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N
referenced by chem comp bond: N,H2,DTH
referenced by chem comp bond: N,CA,DTH
referenced by chem comp bond: N,H,DTH

CA,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: CA
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 81
chem comp atom.pdbx stereo config: R
chem comp atom.type symbol: C
referenced by chem comp bond: CA,HA,DTH
referenced by chem comp bond: N,CA,DTH
referenced by chem comp bond: CA,CB,DTH
referenced by chem comp bond: CA,C,DTH

CB,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: CB
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 82
chem comp atom.pdbx stereo config: S
chem comp atom.type symbol: C
referenced by chem comp bond: CB,HB,DTH
referenced by chem comp bond: CA,CB,DTH
referenced by chem comp bond: CB,CG2,DTH
referenced by chem comp bond: CB,OG1,DTH

CG2,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: CG2
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 83
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CG2,HG23,DTH
referenced by chem comp bond: CB,CG2,DTH
referenced by chem comp bond: CG2,HG21,DTH
referenced by chem comp bond: CG2,HG22,DTH

OG1,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: OG1
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 84
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: OG1,HG1,DTH
referenced by chem comp bond: CB,OG1,DTH

C,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: C
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 85
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: C,OXT,DTH
referenced by chem comp bond: CA,C,DTH
referenced by chem comp bond: C,O,DTH

O,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: O
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 86
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: C,O,DTH

OXT,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: OXT
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 87
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: OXT,HXT,DTH
referenced by chem comp bond: C,OXT,DTH

H,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: H
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 88
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: N,H,DTH

H2,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: H2
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 89
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: N,H2,DTH

HA,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: HA
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 90
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CA,HA,DTH

HB,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: HB
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 91
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB,DTH

HG21,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: HG21
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 92
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG2,HG21,DTH

HG22,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: HG22
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 93
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG2,HG22,DTH

HG23,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: HG23
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 94
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG2,HG23,DTH

HG1,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: HG1
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 95
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: OG1,HG1,DTH

HXT,DTH
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DTH
chem comp atom.atom id: HXT
chem comp atom.comp id: DTH
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 96
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: OXT,HXT,DTH

N,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: N
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 97
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N
referenced by chem comp bond: N,H2,DVA
referenced by chem comp bond: N,CA,DVA
referenced by chem comp bond: N,H,DVA

CA,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: CA
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 98
chem comp atom.pdbx stereo config: R
chem comp atom.type symbol: C
referenced by chem comp bond: CA,HA,DVA
referenced by chem comp bond: N,CA,DVA
referenced by chem comp bond: CA,CB,DVA
referenced by chem comp bond: CA,C,DVA

CB,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: CB
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 99
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CB,HB,DVA
referenced by chem comp bond: CA,CB,DVA
referenced by chem comp bond: CB,CG1,DVA
referenced by chem comp bond: CB,CG2,DVA

CG1,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: CG1
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 100
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CG1,HG13,DVA
referenced by chem comp bond: CB,CG1,DVA
referenced by chem comp bond: CG1,HG11,DVA
referenced by chem comp bond: CG1,HG12,DVA

CG2,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: CG2
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 101
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CG2,HG23,DVA
referenced by chem comp bond: CB,CG2,DVA
referenced by chem comp bond: CG2,HG21,DVA
referenced by chem comp bond: CG2,HG22,DVA

C,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: C
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 102
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: C,OXT,DVA
referenced by chem comp bond: CA,C,DVA
referenced by chem comp bond: C,O,DVA

O,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: O
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 103
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: C,O,DVA

OXT,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: OXT
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 104
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: OXT,HXT,DVA
referenced by chem comp bond: C,OXT,DVA

H,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: H
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 105
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: N,H,DVA

H2,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: H2
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 106
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: N,H2,DVA

HA,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: HA
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 107
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CA,HA,DVA

HB,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: HB
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 108
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB,DVA

HG11,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: HG11
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 109
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG1,HG11,DVA

HG12,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: HG12
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 110
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG1,HG12,DVA

HG13,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: HG13
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 111
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG1,HG13,DVA

HG21,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: HG21
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 112
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG2,HG21,DVA

HG22,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: HG22
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 113
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG2,HG22,DVA

HG23,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: HG23
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 114
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG2,HG23,DVA

HXT,DVA
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: DVA
chem comp atom.atom id: HXT
chem comp atom.comp id: DVA
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 115
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: OXT,HXT,DVA

N,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: N
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 116
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N
referenced by chem comp bond: N,H2,GLU
referenced by chem comp bond: N,CA,GLU
referenced by chem comp bond: N,H,GLU

CA,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: CA
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 117
chem comp atom.pdbx stereo config: S
chem comp atom.type symbol: C
referenced by chem comp bond: CA,HA,GLU
referenced by chem comp bond: N,CA,GLU
referenced by chem comp bond: CA,C,GLU
referenced by chem comp bond: CA,CB,GLU

C,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: C
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 118
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: C,OXT,GLU
referenced by chem comp bond: CA,C,GLU
referenced by chem comp bond: C,O,GLU

O,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: O
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 119
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: C,O,GLU

CB,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: CB
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 120
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CB,HB3,GLU
referenced by chem comp bond: CA,CB,GLU
referenced by chem comp bond: CB,CG,GLU
referenced by chem comp bond: CB,HB2,GLU

CG,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: CG
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 121
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CG,HG3,GLU
referenced by chem comp bond: CB,CG,GLU
referenced by chem comp bond: CG,CD,GLU
referenced by chem comp bond: CG,HG2,GLU

CD,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: CD
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 122
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CD,OE2,GLU
referenced by chem comp bond: CG,CD,GLU
referenced by chem comp bond: CD,OE1,GLU

OE1,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: OE1
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 123
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: CD,OE1,GLU

OE2,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: OE2
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 124
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: OE2,HE2,GLU
referenced by chem comp bond: CD,OE2,GLU

OXT,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: OXT
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 125
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: OXT,HXT,GLU
referenced by chem comp bond: C,OXT,GLU

H,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: H
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 126
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: N,H,GLU

H2,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: H2
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 127
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: N,H2,GLU

HA,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: HA
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 128
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CA,HA,GLU

HB2,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: HB2
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 129
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB2,GLU

HB3,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: HB3
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 130
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB3,GLU

HG2,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: HG2
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 131
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG,HG2,GLU

HG3,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: HG3
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 132
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG,HG3,GLU

HE2,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: HE2
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 133
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: OE2,HE2,GLU

HXT,GLU
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: GLU
chem comp atom.atom id: HXT
chem comp atom.comp id: GLU
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 134
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: OXT,HXT,GLU

N,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: N
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 135
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N
referenced by chem comp bond: N,H,PRO
referenced by chem comp bond: N,CA,PRO
referenced by chem comp bond: N,CD,PRO

CA,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: CA
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 136
chem comp atom.pdbx stereo config: S
chem comp atom.type symbol: C
referenced by chem comp bond: CA,HA,PRO
referenced by chem comp bond: N,CA,PRO
referenced by chem comp bond: CA,C,PRO
referenced by chem comp bond: CA,CB,PRO

C,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: C
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 137
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: C,OXT,PRO
referenced by chem comp bond: CA,C,PRO
referenced by chem comp bond: C,O,PRO

O,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: O
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 138
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: C,O,PRO

CB,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: CB
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 139
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CB,HB3,PRO
referenced by chem comp bond: CA,CB,PRO
referenced by chem comp bond: CB,CG,PRO
referenced by chem comp bond: CB,HB2,PRO

CG,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: CG
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 140
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CG,HG3,PRO
referenced by chem comp bond: CB,CG,PRO
referenced by chem comp bond: CG,CD,PRO
referenced by chem comp bond: CG,HG2,PRO

CD,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: CD
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 141
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C
referenced by chem comp bond: CD,HD3,PRO
referenced by chem comp bond: CG,CD,PRO
referenced by chem comp bond: N,CD,PRO
referenced by chem comp bond: CD,HD2,PRO

OXT,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: OXT
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 142
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O
referenced by chem comp bond: OXT,HXT,PRO
referenced by chem comp bond: C,OXT,PRO

H,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: H
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 143
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: N,H,PRO

HA,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: HA
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 144
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CA,HA,PRO

HB2,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: HB2
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 145
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB2,PRO

HB3,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: HB3
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 146
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CB,HB3,PRO

HG2,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: HG2
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 147
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG,HG2,PRO

HG3,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: HG3
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 148
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CG,HG3,PRO

HD2,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: HD2
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 149
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CD,HD2,PRO

HD3,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: HD3
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 150
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: CD,HD3,PRO

HXT,PRO
type: chem comp atom
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp: PRO
chem comp atom.atom id: HXT
chem comp atom.comp id: PRO
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx ordinal: 151
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H
referenced by chem comp bond: OXT,HXT,PRO

N,CA,ALA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,ALA
reference to chem comp atom: CA,ALA
reference to chem comp: ALA
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CA
chem comp bond.comp id: ALA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 1
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H,ALA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,ALA
reference to chem comp atom: H,ALA
reference to chem comp: ALA
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H
chem comp bond.comp id: ALA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 2
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H2,ALA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,ALA
reference to chem comp atom: H2,ALA
reference to chem comp: ALA
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H2
chem comp bond.comp id: ALA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 3
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,C,ALA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,ALA
reference to chem comp atom: C,ALA
reference to chem comp: ALA
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: C
chem comp bond.comp id: ALA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 4
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,CB,ALA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,ALA
reference to chem comp atom: CB,ALA
reference to chem comp: ALA
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: CB
chem comp bond.comp id: ALA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 5
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,HA,ALA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,ALA
reference to chem comp atom: HA,ALA
reference to chem comp: ALA
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: HA
chem comp bond.comp id: ALA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 6
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,O,ALA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,ALA
reference to chem comp atom: O,ALA
reference to chem comp: ALA
chem comp bond.atom id 1: C
chem comp bond.atom id 2: O
chem comp bond.comp id: ALA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 7
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C,OXT,ALA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,ALA
reference to chem comp atom: OXT,ALA
reference to chem comp: ALA
chem comp bond.atom id 1: C
chem comp bond.atom id 2: OXT
chem comp bond.comp id: ALA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 8
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HB1,ALA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,ALA
reference to chem comp atom: HB1,ALA
reference to chem comp: ALA
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB1
chem comp bond.comp id: ALA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 9
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HB2,ALA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,ALA
reference to chem comp atom: HB2,ALA
reference to chem comp: ALA
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB2
chem comp bond.comp id: ALA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 10
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HB3,ALA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,ALA
reference to chem comp atom: HB3,ALA
reference to chem comp: ALA
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB3
chem comp bond.comp id: ALA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 11
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

OXT,HXT,ALA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: OXT,ALA
reference to chem comp atom: HXT,ALA
reference to chem comp: ALA
chem comp bond.atom id 1: OXT
chem comp bond.atom id 2: HXT
chem comp bond.comp id: ALA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 12
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,CA,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,ARG
reference to chem comp atom: CA,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CA
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 13
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,ARG
reference to chem comp atom: H,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 14
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H2,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,ARG
reference to chem comp atom: H2,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H2
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,C,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,ARG
reference to chem comp atom: C,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: C
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,CB,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,ARG
reference to chem comp atom: CB,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: CB
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 17
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,HA,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,ARG
reference to chem comp atom: HA,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: HA
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 18
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,O,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,ARG
reference to chem comp atom: O,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: C
chem comp bond.atom id 2: O
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 19
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C,OXT,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,ARG
reference to chem comp atom: OXT,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: C
chem comp bond.atom id 2: OXT
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 20
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,CG,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,ARG
reference to chem comp atom: CG,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: CG
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 21
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HB2,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,ARG
reference to chem comp atom: HB2,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB2
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 22
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HB3,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,ARG
reference to chem comp atom: HB3,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB3
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 23
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,CD,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG,ARG
reference to chem comp atom: CD,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: CD
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 24
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,HG2,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG,ARG
reference to chem comp atom: HG2,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HG2
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 25
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,HG3,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG,ARG
reference to chem comp atom: HG3,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HG3
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 26
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD,NE,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CD,ARG
reference to chem comp atom: NE,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: NE
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 27
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD,HD2,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CD,ARG
reference to chem comp atom: HD2,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: HD2
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 28
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD,HD3,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CD,ARG
reference to chem comp atom: HD3,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: HD3
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 29
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

NE,CZ,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: NE,ARG
reference to chem comp atom: CZ,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: NE
chem comp bond.atom id 2: CZ
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 30
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

NE,HE,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: NE,ARG
reference to chem comp atom: HE,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: NE
chem comp bond.atom id 2: HE
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 31
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CZ,NH1,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CZ,ARG
reference to chem comp atom: NH1,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: CZ
chem comp bond.atom id 2: NH1
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 32
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CZ,NH2,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CZ,ARG
reference to chem comp atom: NH2,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: CZ
chem comp bond.atom id 2: NH2
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 33
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

NH1,HH11,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: NH1,ARG
reference to chem comp atom: HH11,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: NH1
chem comp bond.atom id 2: HH11
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 34
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

NH1,HH12,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: NH1,ARG
reference to chem comp atom: HH12,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: NH1
chem comp bond.atom id 2: HH12
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 35
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

NH2,HH21,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: NH2,ARG
reference to chem comp atom: HH21,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: NH2
chem comp bond.atom id 2: HH21
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 36
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

NH2,HH22,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: NH2,ARG
reference to chem comp atom: HH22,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: NH2
chem comp bond.atom id 2: HH22
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 37
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

OXT,HXT,ARG
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: OXT,ARG
reference to chem comp atom: HXT,ARG
reference to chem comp: ARG
chem comp bond.atom id 1: OXT
chem comp bond.atom id 2: HXT
chem comp bond.comp id: ARG
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 38
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,CA,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,DLE
reference to chem comp atom: CA,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CA
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 39
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,DLE
reference to chem comp atom: H,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 40
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H2,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,DLE
reference to chem comp atom: H2,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H2
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 41
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,CB,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,DLE
reference to chem comp atom: CB,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: CB
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 42
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,C,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,DLE
reference to chem comp atom: C,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: C
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 43
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,HA,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,DLE
reference to chem comp atom: HA,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: HA
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 44
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,CG,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,DLE
reference to chem comp atom: CG,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: CG
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 45
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HB2,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,DLE
reference to chem comp atom: HB2,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB2
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 46
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HB3,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,DLE
reference to chem comp atom: HB3,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB3
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 47
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,CD1,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG,DLE
reference to chem comp atom: CD1,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: CD1
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 48
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,CD2,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG,DLE
reference to chem comp atom: CD2,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: CD2
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 49
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,HG,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG,DLE
reference to chem comp atom: HG,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HG
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 50
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD1,HD11,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CD1,DLE
reference to chem comp atom: HD11,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CD1
chem comp bond.atom id 2: HD11
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 51
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD1,HD12,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CD1,DLE
reference to chem comp atom: HD12,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CD1
chem comp bond.atom id 2: HD12
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 52
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD1,HD13,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CD1,DLE
reference to chem comp atom: HD13,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CD1
chem comp bond.atom id 2: HD13
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 53
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD2,HD21,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CD2,DLE
reference to chem comp atom: HD21,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CD2
chem comp bond.atom id 2: HD21
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 54
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD2,HD22,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CD2,DLE
reference to chem comp atom: HD22,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CD2
chem comp bond.atom id 2: HD22
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 55
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD2,HD23,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CD2,DLE
reference to chem comp atom: HD23,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: CD2
chem comp bond.atom id 2: HD23
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 56
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,O,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,DLE
reference to chem comp atom: O,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: C
chem comp bond.atom id 2: O
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 57
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C,OXT,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,DLE
reference to chem comp atom: OXT,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: C
chem comp bond.atom id 2: OXT
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 58
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

OXT,HXT,DLE
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: OXT,DLE
reference to chem comp atom: HXT,DLE
reference to chem comp: DLE
chem comp bond.atom id 1: OXT
chem comp bond.atom id 2: HXT
chem comp bond.comp id: DLE
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 59
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,CA,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,DPR
reference to chem comp atom: CA,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CA
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 60
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,CD,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,DPR
reference to chem comp atom: CD,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CD
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 61
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,DPR
reference to chem comp atom: H,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 62
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,CB,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,DPR
reference to chem comp atom: CB,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: CB
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 63
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,C,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,DPR
reference to chem comp atom: C,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: C
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 64
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,HA,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,DPR
reference to chem comp atom: HA,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: HA
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 65
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,CG,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,DPR
reference to chem comp atom: CG,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: CG
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 66
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HB2,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,DPR
reference to chem comp atom: HB2,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB2
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 67
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HB3,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,DPR
reference to chem comp atom: HB3,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB3
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 68
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,CD,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG,DPR
reference to chem comp atom: CD,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: CD
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 69
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,HG2,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG,DPR
reference to chem comp atom: HG2,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HG2
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 70
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,HG3,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG,DPR
reference to chem comp atom: HG3,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HG3
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 71
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD,HD2,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CD,DPR
reference to chem comp atom: HD2,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: HD2
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 72
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD,HD3,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CD,DPR
reference to chem comp atom: HD3,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: HD3
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 73
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,O,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,DPR
reference to chem comp atom: O,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: C
chem comp bond.atom id 2: O
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 74
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C,OXT,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,DPR
reference to chem comp atom: OXT,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: C
chem comp bond.atom id 2: OXT
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 75
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

OXT,HXT,DPR
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: OXT,DPR
reference to chem comp atom: HXT,DPR
reference to chem comp: DPR
chem comp bond.atom id 1: OXT
chem comp bond.atom id 2: HXT
chem comp bond.comp id: DPR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 76
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,CA,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,DTH
reference to chem comp atom: CA,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CA
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 77
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,DTH
reference to chem comp atom: H,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 78
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H2,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,DTH
reference to chem comp atom: H2,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H2
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 79
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,CB,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,DTH
reference to chem comp atom: CB,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: CB
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 80
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,C,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,DTH
reference to chem comp atom: C,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: C
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 81
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,HA,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,DTH
reference to chem comp atom: HA,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: HA
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 82
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,CG2,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,DTH
reference to chem comp atom: CG2,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: CG2
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 83
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,OG1,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,DTH
reference to chem comp atom: OG1,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: OG1
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 84
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HB,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,DTH
reference to chem comp atom: HB,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 85
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG2,HG21,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG2,DTH
reference to chem comp atom: HG21,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: CG2
chem comp bond.atom id 2: HG21
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 86
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG2,HG22,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG2,DTH
reference to chem comp atom: HG22,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: CG2
chem comp bond.atom id 2: HG22
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 87
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG2,HG23,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG2,DTH
reference to chem comp atom: HG23,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: CG2
chem comp bond.atom id 2: HG23
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 88
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

OG1,HG1,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: OG1,DTH
reference to chem comp atom: HG1,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: OG1
chem comp bond.atom id 2: HG1
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 89
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,O,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,DTH
reference to chem comp atom: O,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: C
chem comp bond.atom id 2: O
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 90
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C,OXT,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,DTH
reference to chem comp atom: OXT,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: C
chem comp bond.atom id 2: OXT
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 91
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

OXT,HXT,DTH
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: OXT,DTH
reference to chem comp atom: HXT,DTH
reference to chem comp: DTH
chem comp bond.atom id 1: OXT
chem comp bond.atom id 2: HXT
chem comp bond.comp id: DTH
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 92
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,CA,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,DVA
reference to chem comp atom: CA,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CA
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 93
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,DVA
reference to chem comp atom: H,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 94
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H2,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,DVA
reference to chem comp atom: H2,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H2
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 95
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,CB,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,DVA
reference to chem comp atom: CB,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: CB
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 96
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,C,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,DVA
reference to chem comp atom: C,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: C
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 97
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,HA,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,DVA
reference to chem comp atom: HA,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: HA
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 98
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,CG1,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,DVA
reference to chem comp atom: CG1,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: CG1
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 99
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,CG2,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,DVA
reference to chem comp atom: CG2,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: CG2
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 100
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HB,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,DVA
reference to chem comp atom: HB,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 101
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG1,HG11,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG1,DVA
reference to chem comp atom: HG11,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: CG1
chem comp bond.atom id 2: HG11
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 102
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG1,HG12,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG1,DVA
reference to chem comp atom: HG12,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: CG1
chem comp bond.atom id 2: HG12
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 103
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG1,HG13,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG1,DVA
reference to chem comp atom: HG13,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: CG1
chem comp bond.atom id 2: HG13
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 104
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG2,HG21,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG2,DVA
reference to chem comp atom: HG21,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: CG2
chem comp bond.atom id 2: HG21
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 105
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG2,HG22,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG2,DVA
reference to chem comp atom: HG22,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: CG2
chem comp bond.atom id 2: HG22
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 106
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG2,HG23,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG2,DVA
reference to chem comp atom: HG23,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: CG2
chem comp bond.atom id 2: HG23
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 107
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,O,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,DVA
reference to chem comp atom: O,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: C
chem comp bond.atom id 2: O
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 108
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C,OXT,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,DVA
reference to chem comp atom: OXT,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: C
chem comp bond.atom id 2: OXT
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 109
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

OXT,HXT,DVA
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: OXT,DVA
reference to chem comp atom: HXT,DVA
reference to chem comp: DVA
chem comp bond.atom id 1: OXT
chem comp bond.atom id 2: HXT
chem comp bond.comp id: DVA
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 110
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,CA,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,GLU
reference to chem comp atom: CA,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CA
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 111
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,GLU
reference to chem comp atom: H,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 112
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H2,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,GLU
reference to chem comp atom: H2,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H2
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 113
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,C,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,GLU
reference to chem comp atom: C,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: C
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 114
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,CB,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,GLU
reference to chem comp atom: CB,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: CB
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 115
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,HA,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,GLU
reference to chem comp atom: HA,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: HA
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 116
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,O,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,GLU
reference to chem comp atom: O,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: C
chem comp bond.atom id 2: O
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 117
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C,OXT,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,GLU
reference to chem comp atom: OXT,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: C
chem comp bond.atom id 2: OXT
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 118
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,CG,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,GLU
reference to chem comp atom: CG,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: CG
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 119
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HB2,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,GLU
reference to chem comp atom: HB2,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB2
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 120
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HB3,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,GLU
reference to chem comp atom: HB3,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB3
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 121
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,CD,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG,GLU
reference to chem comp atom: CD,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: CD
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 122
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,HG2,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG,GLU
reference to chem comp atom: HG2,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HG2
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 123
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,HG3,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CG,GLU
reference to chem comp atom: HG3,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HG3
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 124
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD,OE1,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CD,GLU
reference to chem comp atom: OE1,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: OE1
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 125
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

CD,OE2,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CD,GLU
reference to chem comp atom: OE2,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: OE2
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 126
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

OE2,HE2,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: OE2,GLU
reference to chem comp atom: HE2,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: OE2
chem comp bond.atom id 2: HE2
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 127
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

OXT,HXT,GLU
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: OXT,GLU
reference to chem comp atom: HXT,GLU
reference to chem comp: GLU
chem comp bond.atom id 1: OXT
chem comp bond.atom id 2: HXT
chem comp bond.comp id: GLU
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 128
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,CA,PRO
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,PRO
reference to chem comp atom: CA,PRO
reference to chem comp: PRO
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CA
chem comp bond.comp id: PRO
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 129
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,CD,PRO
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,PRO
reference to chem comp atom: CD,PRO
reference to chem comp: PRO
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CD
chem comp bond.comp id: PRO
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 130
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H,PRO
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: N,PRO
reference to chem comp atom: H,PRO
reference to chem comp: PRO
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H
chem comp bond.comp id: PRO
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 131
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,C,PRO
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,PRO
reference to chem comp atom: C,PRO
reference to chem comp: PRO
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: C
chem comp bond.comp id: PRO
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 132
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,CB,PRO
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,PRO
reference to chem comp atom: CB,PRO
reference to chem comp: PRO
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: CB
chem comp bond.comp id: PRO
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 133
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,HA,PRO
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CA,PRO
reference to chem comp atom: HA,PRO
reference to chem comp: PRO
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: HA
chem comp bond.comp id: PRO
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 134
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,O,PRO
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,PRO
reference to chem comp atom: O,PRO
reference to chem comp: PRO
chem comp bond.atom id 1: C
chem comp bond.atom id 2: O
chem comp bond.comp id: PRO
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 135
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C,OXT,PRO
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: C,PRO
reference to chem comp atom: OXT,PRO
reference to chem comp: PRO
chem comp bond.atom id 1: C
chem comp bond.atom id 2: OXT
chem comp bond.comp id: PRO
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 136
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,CG,PRO
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,PRO
reference to chem comp atom: CG,PRO
reference to chem comp: PRO
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: CG
chem comp bond.comp id: PRO
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 137
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HB2,PRO
type: chem comp bond
of datablock: Solution structure of de novo macrocycle design10.1
reference to chem comp atom: CB,PRO
reference to chem comp atom: HB2,PRO
reference to chem comp: PRO
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB2
chem comp bond.comp id: PRO
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 138
chem comp bond.pdbx stereo config: N
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CB,HB3,PRO
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CG,CD,PRO
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reference to chem comp atom: CG,PRO
reference to chem comp atom: CD,PRO
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chem comp bond.atom id 2: CD
chem comp bond.comp id: PRO
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chem comp bond.pdbx ordinal: 140
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,HG2,PRO
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chem comp bond.pdbx stereo config: N
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CG,HG3,PRO
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chem comp bond.comp id: PRO
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chem comp bond.pdbx ordinal: 142
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD,HD2,PRO
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reference to chem comp atom: CD,PRO
reference to chem comp atom: HD2,PRO
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chem comp bond.atom id 1: CD
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chem comp bond.comp id: PRO
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 143
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD,HD3,PRO
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reference to chem comp atom: CD,PRO
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reference to chem comp: PRO
chem comp bond.atom id 1: CD
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chem comp bond.comp id: PRO
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 144
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

OXT,HXT,PRO
type: chem comp bond
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reference to chem comp atom: OXT,PRO
reference to chem comp atom: HXT,PRO
reference to chem comp: PRO
chem comp bond.atom id 1: OXT
chem comp bond.atom id 2: HXT
chem comp bond.comp id: PRO
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 145
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

primary
type: citation
of datablock: Solution structure of de novo macrocycle design10.1
citation.id: primary
citation.country: US
citation.journal abbrev: Science
citation.journal id ASTM: SCIEAS
citation.journal id CSD: 0038
citation.journal id ISSN: 1095-9203
citation.journal volume: 358
citation.page first: 1461
citation.page last: 1466
citation.pdbx database id DOI: 10.1126/science.aap7577
citation.pdbx database id pub med: 29242347
citation.title: Comprehensive computational design of ordered peptide macrocycles.
citation.year: 2017
link to doi: doi:10.1126/science.aap7577
link to pubmed: pubmed:29242347
references: pubmed:29242347
referenced by citation author: primary,Baker, D.,15
referenced by citation author: primary,Hosseinzadeh, P.,1
referenced by citation author: primary,Bhardwaj, G.,2
referenced by citation author: primary,Mulligan, V.K.,3
referenced by citation author: primary,Shortridge, M.D.,4
referenced by citation author: primary,Craven, T.W.,5
referenced by citation author: primary,Pardo-Avila, F.,6
referenced by citation author: primary,Rettie, S.A.,7
referenced by citation author: primary,Kim, D.E.,8
referenced by citation author: primary,Silva, D.A.,9
referenced by citation author: primary,Ibrahim, Y.M.,10
referenced by citation author: primary,Webb, I.K.,11
referenced by citation author: primary,Cort, J.R.,12
referenced by citation author: primary,Adkins, J.N.,13
referenced by citation author: primary,Varani, G.,14

primary,Hosseinzadeh, P.,1
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primary,Bhardwaj, G.,2
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primary,Mulligan, V.K.,3
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citation author.ordinal: 3

primary,Shortridge, M.D.,4
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primary,Craven, T.W.,5
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primary,Pardo-Avila, F.,6
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primary,Rettie, S.A.,7
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citation author.ordinal: 7

primary,Kim, D.E.,8
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primary,Silva, D.A.,9
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primary,Ibrahim, Y.M.,10
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primary,Webb, I.K.,11
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primary,Cort, J.R.,12
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primary,Adkins, J.N.,13
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citation author.citation id: primary
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primary,Varani, G.,14
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citation author.citation id: primary
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primary,Baker, D.,15
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citation author.citation id: primary
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6BEQ,PDB
type: database 2
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database 2.database code: 6BEQ
database 2.database id: PDB
database 2.pdbx DOI: 10.2210/pdb6beq/pdb
database 2.pdbx database accession: pdb_00006beq

D 1000230779,WWPDB
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database 2.database code: D_1000230779
database 2.database id: WWPDB

30359,BMRB
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database 2.database code: 30359
database 2.database id: BMRB

http://rdf.wwpdb.org/pdb/6BEQ/database_PDB_caveat/1
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database PDB caveat.id: 1
database PDB caveat.text: DTH A 8 HAS WRONG CHIRALITY AT ATOM CB

http://rdf.wwpdb.org/pdb/6BEQ/entity/1
type: entity
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entity.id: 1
entity.formula weight: 1111.294
entity.pdbx description: AAR(DVA)(DPR)R(DLE)(DTH)PE
entity.pdbx number of molecules: 1
entity.src method: syn
entity.type: polymer
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entity poly.entity id: 1
entity poly.nstd linkage: no
entity poly.nstd monomer: yes
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entity poly.pdbx seq one letter code can: AARVPRLTPE
entity poly.pdbx strand id: A
entity poly.type: polypeptide(L)
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1,ALA,1
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entity poly seq.entity id: 1
entity poly seq.mon id: ALA
entity poly seq.num: 1
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1,ALA,2
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entity poly seq.mon id: ALA
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1,ARG,3
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entity poly seq.mon id: ARG
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1,DVA,4
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entity poly seq.mon id: DVA
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1,DPR,5
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entity poly seq.entity id: 1
entity poly seq.mon id: DPR
entity poly seq.num: 5
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1,ARG,6
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entity poly seq.entity id: 1
entity poly seq.mon id: ARG
entity poly seq.num: 6
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1,DLE,7
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entity poly seq.mon id: DLE
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1,DTH,8
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entity poly seq.mon id: DTH
entity poly seq.num: 8
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1,PRO,9
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entity poly seq.entity id: 1
entity poly seq.mon id: PRO
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1,GLU,10
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entity poly seq.mon id: GLU
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6BEQ,SOLUTION NMR
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6BEQ
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pdbx database status.pdb format compatible: Y
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1,1
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6BEQ
type: pdbx nmr ensemble
of datablock: Solution structure of de novo macrocycle design10.1
reference to entry: 6BEQ
pdbx nmr ensemble.entry id: 6BEQ
pdbx nmr ensemble.conformer selection criteria: structures with the lowest energy
pdbx nmr ensemble.conformers calculated total number: 200
pdbx nmr ensemble.conformers submitted total number: 20

1,1,1
type: pdbx nmr exptl
of datablock: Solution structure of de novo macrocycle design10.1
pdbx nmr exptl.conditions id: 1
pdbx nmr exptl.experiment id: 1
pdbx nmr exptl.solution id: 1
pdbx nmr exptl.sample state: isotropic
pdbx nmr exptl.spectrometer id: 1
pdbx nmr exptl.type: 2D 1H-1H TOCSY

1,2,1
type: pdbx nmr exptl
of datablock: Solution structure of de novo macrocycle design10.1
pdbx nmr exptl.conditions id: 1
pdbx nmr exptl.experiment id: 2
pdbx nmr exptl.solution id: 1
pdbx nmr exptl.sample state: isotropic
pdbx nmr exptl.spectrometer id: 1
pdbx nmr exptl.type: 2D 1H-1H NOESY

Design 10.1,1
type: pdbx nmr exptl sample
of datablock: Solution structure of de novo macrocycle design10.1
pdbx nmr exptl sample.component: Design 10.1
pdbx nmr exptl sample.solution id: 1
pdbx nmr exptl sample.concentration: 5
pdbx nmr exptl sample.concentration units: mg/mL
pdbx nmr exptl sample.isotopic labeling: natural abundance

glycerol,1
type: pdbx nmr exptl sample
of datablock: Solution structure of de novo macrocycle design10.1
pdbx nmr exptl sample.component: glycerol
pdbx nmr exptl sample.solution id: 1
pdbx nmr exptl sample.concentration: 5
pdbx nmr exptl sample.concentration units: %
pdbx nmr exptl sample.isotopic labeling: [U-2H]

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_nmr_exptl_sample_conditions/1
type: pdbx nmr exptl sample conditions
of datablock: Solution structure of de novo macrocycle design10.1
pdbx nmr exptl sample conditions.conditions id: 1
pdbx nmr exptl sample conditions.ionic strength: 0
pdbx nmr exptl sample conditions.ionic strength units: Not defined
pdbx nmr exptl sample conditions.label: cond_1
pdbx nmr exptl sample conditions.p h: 5.5
pdbx nmr exptl sample conditions.p h units: pH
pdbx nmr exptl sample conditions.pressure: 1
pdbx nmr exptl sample conditions.pressure units: atm
pdbx nmr exptl sample conditions.temperature: 278
pdbx nmr exptl sample conditions.temperature units: K

6BEQ,1
type: pdbx nmr refine
of datablock: Solution structure of de novo macrocycle design10.1
reference to entry: 6BEQ
pdbx nmr refine.entry id: 6BEQ
pdbx nmr refine.software ordinal: 1
pdbx nmr refine.method: molecular dynamics

6BEQ
type: pdbx nmr representative
of datablock: Solution structure of de novo macrocycle design10.1
reference to entry: 6BEQ
pdbx nmr representative.entry id: 6BEQ
pdbx nmr representative.conformer id: 1
pdbx nmr representative.selection criteria: lowest energy

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_nmr_sample_details/1
type: pdbx nmr sample details
of datablock: Solution structure of de novo macrocycle design10.1
pdbx nmr sample details.solution id: 1
pdbx nmr sample details.contents: 5 mg/mL Design 10.1, 5 % [U-2H] glycerol, 90% H2O/10% D2O
pdbx nmr sample details.label: bipolar_1
pdbx nmr sample details.solvent system: 90% H2O/10% D2O
pdbx nmr sample details.type: solution

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_nmr_software/1
type: pdbx nmr software
of datablock: Solution structure of de novo macrocycle design10.1
pdbx nmr software.ordinal: 1
pdbx nmr software.authors: Abraham
pdbx nmr software.classification: refinement
pdbx nmr software.name: GROMACS
pdbx nmr software.version: 2016.1

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_nmr_software/2
type: pdbx nmr software
of datablock: Solution structure of de novo macrocycle design10.1
pdbx nmr software.ordinal: 2
pdbx nmr software.authors: Schwieters, Kuszewski, Tjandra and Clore
pdbx nmr software.classification: structure calculation
pdbx nmr software.name: X-PLOR NIH

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_nmr_software/3
type: pdbx nmr software
of datablock: Solution structure of de novo macrocycle design10.1
pdbx nmr software.ordinal: 3
pdbx nmr software.authors: Goddard
pdbx nmr software.classification: chemical shift assignment
pdbx nmr software.name: Sparky

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_nmr_software/4
type: pdbx nmr software
of datablock: Solution structure of de novo macrocycle design10.1
pdbx nmr software.ordinal: 4
pdbx nmr software.authors: Goddard
pdbx nmr software.classification: peak picking
pdbx nmr software.name: Sparky

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_nmr_spectrometer/1
type: pdbx nmr spectrometer
of datablock: Solution structure of de novo macrocycle design10.1
pdbx nmr spectrometer.spectrometer id: 1
pdbx nmr spectrometer.field strength: 500
pdbx nmr spectrometer.manufacturer: Bruker
pdbx nmr spectrometer.model: DRX

A,1,ALA,1
type: pdbx poly seq scheme
of datablock: Solution structure of de novo macrocycle design10.1
reference to entity poly seq: 1,ALA,1
reference to struct asym: http://rdf.wwpdb.org/pdb/6BEQ/struct_asym/A
pdbx poly seq scheme.asym id: A
pdbx poly seq scheme.entity id: 1
pdbx poly seq scheme.mon id: ALA
pdbx poly seq scheme.seq id: 1
pdbx poly seq scheme.auth mon id: ALA
pdbx poly seq scheme.auth seq num: 1
pdbx poly seq scheme.hetero: n
pdbx poly seq scheme.ndb seq num: 1
pdbx poly seq scheme.pdb mon id: ALA
pdbx poly seq scheme.pdb seq num: 1
pdbx poly seq scheme.pdb strand id: A

http://rdf.wwpdb.org/pdb/6BEQ/struct_asym/A
referenced by pdbx poly seq scheme: A,1,ALA,1
referenced by pdbx poly seq scheme: A,1,ALA,2
referenced by pdbx poly seq scheme: A,1,ARG,3
referenced by pdbx poly seq scheme: A,1,DVA,4
referenced by pdbx poly seq scheme: A,1,DPR,5
referenced by pdbx poly seq scheme: A,1,ARG,6
referenced by pdbx poly seq scheme: A,1,DLE,7
referenced by pdbx poly seq scheme: A,1,DTH,8
referenced by pdbx poly seq scheme: A,1,PRO,9
referenced by pdbx poly seq scheme: A,1,GLU,10
type: struct asym
of datablock: Solution structure of de novo macrocycle design10.1
reference to entity: http://rdf.wwpdb.org/pdb/6BEQ/entity/1
struct asym.id: A
struct asym.entity id: 1
struct asym.pdbx blank PDB chainid flag: N
struct asym.pdbx modified: N

A,1,ALA,2
type: pdbx poly seq scheme
of datablock: Solution structure of de novo macrocycle design10.1
reference to entity poly seq: 1,ALA,2
reference to struct asym: http://rdf.wwpdb.org/pdb/6BEQ/struct_asym/A
pdbx poly seq scheme.asym id: A
pdbx poly seq scheme.entity id: 1
pdbx poly seq scheme.mon id: ALA
pdbx poly seq scheme.seq id: 2
pdbx poly seq scheme.auth mon id: ALA
pdbx poly seq scheme.auth seq num: 2
pdbx poly seq scheme.hetero: n
pdbx poly seq scheme.ndb seq num: 2
pdbx poly seq scheme.pdb mon id: ALA
pdbx poly seq scheme.pdb seq num: 2
pdbx poly seq scheme.pdb strand id: A

A,1,ARG,3
type: pdbx poly seq scheme
of datablock: Solution structure of de novo macrocycle design10.1
reference to entity poly seq: 1,ARG,3
reference to struct asym: http://rdf.wwpdb.org/pdb/6BEQ/struct_asym/A
pdbx poly seq scheme.asym id: A
pdbx poly seq scheme.entity id: 1
pdbx poly seq scheme.mon id: ARG
pdbx poly seq scheme.seq id: 3
pdbx poly seq scheme.auth mon id: ARG
pdbx poly seq scheme.auth seq num: 3
pdbx poly seq scheme.hetero: n
pdbx poly seq scheme.ndb seq num: 3
pdbx poly seq scheme.pdb mon id: ARG
pdbx poly seq scheme.pdb seq num: 3
pdbx poly seq scheme.pdb strand id: A

A,1,DVA,4
type: pdbx poly seq scheme
of datablock: Solution structure of de novo macrocycle design10.1
reference to entity poly seq: 1,DVA,4
reference to struct asym: http://rdf.wwpdb.org/pdb/6BEQ/struct_asym/A
pdbx poly seq scheme.asym id: A
pdbx poly seq scheme.entity id: 1
pdbx poly seq scheme.mon id: DVA
pdbx poly seq scheme.seq id: 4
pdbx poly seq scheme.auth mon id: DVA
pdbx poly seq scheme.auth seq num: 4
pdbx poly seq scheme.hetero: n
pdbx poly seq scheme.ndb seq num: 4
pdbx poly seq scheme.pdb mon id: DVA
pdbx poly seq scheme.pdb seq num: 4
pdbx poly seq scheme.pdb strand id: A

A,1,DPR,5
type: pdbx poly seq scheme
of datablock: Solution structure of de novo macrocycle design10.1
reference to entity poly seq: 1,DPR,5
reference to struct asym: http://rdf.wwpdb.org/pdb/6BEQ/struct_asym/A
pdbx poly seq scheme.asym id: A
pdbx poly seq scheme.entity id: 1
pdbx poly seq scheme.mon id: DPR
pdbx poly seq scheme.seq id: 5
pdbx poly seq scheme.auth mon id: DPR
pdbx poly seq scheme.auth seq num: 5
pdbx poly seq scheme.hetero: n
pdbx poly seq scheme.ndb seq num: 5
pdbx poly seq scheme.pdb mon id: DPR
pdbx poly seq scheme.pdb seq num: 5
pdbx poly seq scheme.pdb strand id: A

A,1,ARG,6
type: pdbx poly seq scheme
of datablock: Solution structure of de novo macrocycle design10.1
reference to entity poly seq: 1,ARG,6
reference to struct asym: http://rdf.wwpdb.org/pdb/6BEQ/struct_asym/A
pdbx poly seq scheme.asym id: A
pdbx poly seq scheme.entity id: 1
pdbx poly seq scheme.mon id: ARG
pdbx poly seq scheme.seq id: 6
pdbx poly seq scheme.auth mon id: ARG
pdbx poly seq scheme.auth seq num: 6
pdbx poly seq scheme.hetero: n
pdbx poly seq scheme.ndb seq num: 6
pdbx poly seq scheme.pdb mon id: ARG
pdbx poly seq scheme.pdb seq num: 6
pdbx poly seq scheme.pdb strand id: A

A,1,DLE,7
type: pdbx poly seq scheme
of datablock: Solution structure of de novo macrocycle design10.1
reference to entity poly seq: 1,DLE,7
reference to struct asym: http://rdf.wwpdb.org/pdb/6BEQ/struct_asym/A
pdbx poly seq scheme.asym id: A
pdbx poly seq scheme.entity id: 1
pdbx poly seq scheme.mon id: DLE
pdbx poly seq scheme.seq id: 7
pdbx poly seq scheme.auth mon id: DLE
pdbx poly seq scheme.auth seq num: 7
pdbx poly seq scheme.hetero: n
pdbx poly seq scheme.ndb seq num: 7
pdbx poly seq scheme.pdb mon id: DLE
pdbx poly seq scheme.pdb seq num: 7
pdbx poly seq scheme.pdb strand id: A

A,1,DTH,8
type: pdbx poly seq scheme
of datablock: Solution structure of de novo macrocycle design10.1
reference to entity poly seq: 1,DTH,8
reference to struct asym: http://rdf.wwpdb.org/pdb/6BEQ/struct_asym/A
pdbx poly seq scheme.asym id: A
pdbx poly seq scheme.entity id: 1
pdbx poly seq scheme.mon id: DTH
pdbx poly seq scheme.seq id: 8
pdbx poly seq scheme.auth mon id: DTH
pdbx poly seq scheme.auth seq num: 8
pdbx poly seq scheme.hetero: n
pdbx poly seq scheme.ndb seq num: 8
pdbx poly seq scheme.pdb mon id: DTH
pdbx poly seq scheme.pdb seq num: 8
pdbx poly seq scheme.pdb strand id: A

A,1,PRO,9
type: pdbx poly seq scheme
of datablock: Solution structure of de novo macrocycle design10.1
reference to entity poly seq: 1,PRO,9
reference to struct asym: http://rdf.wwpdb.org/pdb/6BEQ/struct_asym/A
pdbx poly seq scheme.asym id: A
pdbx poly seq scheme.entity id: 1
pdbx poly seq scheme.mon id: PRO
pdbx poly seq scheme.seq id: 9
pdbx poly seq scheme.auth mon id: PRO
pdbx poly seq scheme.auth seq num: 9
pdbx poly seq scheme.hetero: n
pdbx poly seq scheme.ndb seq num: 9
pdbx poly seq scheme.pdb mon id: PRO
pdbx poly seq scheme.pdb seq num: 9
pdbx poly seq scheme.pdb strand id: A

A,1,GLU,10
type: pdbx poly seq scheme
of datablock: Solution structure of de novo macrocycle design10.1
reference to entity poly seq: 1,GLU,10
reference to struct asym: http://rdf.wwpdb.org/pdb/6BEQ/struct_asym/A
pdbx poly seq scheme.asym id: A
pdbx poly seq scheme.entity id: 1
pdbx poly seq scheme.mon id: GLU
pdbx poly seq scheme.seq id: 10
pdbx poly seq scheme.auth mon id: GLU
pdbx poly seq scheme.auth seq num: 10
pdbx poly seq scheme.hetero: n
pdbx poly seq scheme.ndb seq num: 10
pdbx poly seq scheme.pdb mon id: GLU
pdbx poly seq scheme.pdb seq num: 10
pdbx poly seq scheme.pdb strand id: A

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_struct_assembly/1
type: pdbx struct assembly
of datablock: Solution structure of de novo macrocycle design10.1
pdbx struct assembly.id: 1
pdbx struct assembly.details: author_defined_assembly
pdbx struct assembly.oligomeric count: 1
pdbx struct assembly.oligomeric details: monomeric
referenced by pdbx struct assembly gen: 1,A,1
referenced by pdbx struct assembly auth evidence: 1,1

1,1
type: pdbx struct assembly auth evidence
of datablock: Solution structure of de novo macrocycle design10.1
reference to pdbx struct assembly: http://rdf.wwpdb.org/pdb/6BEQ/pdbx_struct_assembly/1
pdbx struct assembly auth evidence.assembly id: 1
pdbx struct assembly auth evidence.id: 1
pdbx struct assembly auth evidence.experimental support: none

1,A,1
type: pdbx struct assembly gen
of datablock: Solution structure of de novo macrocycle design10.1
reference to pdbx struct assembly: http://rdf.wwpdb.org/pdb/6BEQ/pdbx_struct_assembly/1
pdbx struct assembly gen.assembly id: 1
pdbx struct assembly gen.asym id list: A
pdbx struct assembly gen.oper expression: 1

1,ABSA (A^2)
type: pdbx struct assembly prop
of datablock: Solution structure of de novo macrocycle design10.1
pdbx struct assembly prop.biol id: 1
pdbx struct assembly prop.type: ABSA (A^2)
pdbx struct assembly prop.value: 0

1,MORE
type: pdbx struct assembly prop
of datablock: Solution structure of de novo macrocycle design10.1
pdbx struct assembly prop.biol id: 1
pdbx struct assembly prop.type: MORE
pdbx struct assembly prop.value: 0

1,SSA (A^2)
type: pdbx struct assembly prop
of datablock: Solution structure of de novo macrocycle design10.1
pdbx struct assembly prop.biol id: 1
pdbx struct assembly prop.type: SSA (A^2)
pdbx struct assembly prop.value: 1040

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_struct_oper_list/1
type: pdbx struct oper list
of datablock: Solution structure of de novo macrocycle design10.1
pdbx struct oper list.id: 1
pdbx struct oper list.matrix11: 1
pdbx struct oper list.matrix12: 0
pdbx struct oper list.matrix13: 0
pdbx struct oper list.matrix21: 0
pdbx struct oper list.matrix22: 1
pdbx struct oper list.matrix23: 0
pdbx struct oper list.matrix31: 0
pdbx struct oper list.matrix32: 0
pdbx struct oper list.matrix33: 1
pdbx struct oper list.name: 1_555
pdbx struct oper list.type: identity operation
pdbx struct oper list.vector1: 0
pdbx struct oper list.vector2: 0
pdbx struct oper list.vector3: 0

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/1
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 1
pdbx validate chiral.pdb model num: 1
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/2
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 2
pdbx validate chiral.pdb model num: 2
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/3
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 3
pdbx validate chiral.pdb model num: 3
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/4
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 4
pdbx validate chiral.pdb model num: 4
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/5
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 5
pdbx validate chiral.pdb model num: 5
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/6
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 6
pdbx validate chiral.pdb model num: 6
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/7
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 7
pdbx validate chiral.pdb model num: 7
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/8
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 8
pdbx validate chiral.pdb model num: 8
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/9
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 9
pdbx validate chiral.pdb model num: 9
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/10
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 10
pdbx validate chiral.pdb model num: 10
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/11
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 11
pdbx validate chiral.pdb model num: 11
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/12
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 12
pdbx validate chiral.pdb model num: 12
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/13
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 13
pdbx validate chiral.pdb model num: 13
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/14
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 14
pdbx validate chiral.pdb model num: 14
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/15
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 15
pdbx validate chiral.pdb model num: 15
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/16
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 16
pdbx validate chiral.pdb model num: 16
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/17
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 17
pdbx validate chiral.pdb model num: 17
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/18
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 18
pdbx validate chiral.pdb model num: 18
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/19
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 19
pdbx validate chiral.pdb model num: 19
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_chiral/20
type: pdbx validate chiral
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate chiral.id: 20
pdbx validate chiral.pdb model num: 20
pdbx validate chiral.auth asym id: A
pdbx validate chiral.auth atom id: CB
pdbx validate chiral.auth comp id: DTH
pdbx validate chiral.auth seq id: 8
pdbx validate chiral.details: WRONG HAND

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/1
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 1
pdbx validate close contact.pdb model num: 1
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.34

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/2
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 2
pdbx validate close contact.pdb model num: 2
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.34

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/3
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 3
pdbx validate close contact.pdb model num: 3
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.33

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/4
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 4
pdbx validate close contact.pdb model num: 4
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.33

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/5
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 5
pdbx validate close contact.pdb model num: 5
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.33

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/6
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 6
pdbx validate close contact.pdb model num: 5
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: O
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 2.17

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/7
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 7
pdbx validate close contact.pdb model num: 6
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.33

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/8
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 8
pdbx validate close contact.pdb model num: 7
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.34

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/9
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 9
pdbx validate close contact.pdb model num: 8
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.33

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/10
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 10
pdbx validate close contact.pdb model num: 9
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.33

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/11
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 11
pdbx validate close contact.pdb model num: 10
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.34

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/12
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 12
pdbx validate close contact.pdb model num: 11
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.34

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/13
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 13
pdbx validate close contact.pdb model num: 12
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.33

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/14
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 14
pdbx validate close contact.pdb model num: 13
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.34

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/15
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 15
pdbx validate close contact.pdb model num: 14
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.33

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/16
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 16
pdbx validate close contact.pdb model num: 15
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.33

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/17
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 17
pdbx validate close contact.pdb model num: 16
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.33

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/18
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 18
pdbx validate close contact.pdb model num: 17
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.34

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/19
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 19
pdbx validate close contact.pdb model num: 18
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.34

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/20
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 20
pdbx validate close contact.pdb model num: 19
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.33

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_close_contact/21
type: pdbx validate close contact
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate close contact.id: 21
pdbx validate close contact.pdb model num: 20
pdbx validate close contact.auth asym id 1: A
pdbx validate close contact.auth asym id 2: A
pdbx validate close contact.auth atom id 1: N
pdbx validate close contact.auth atom id 2: C
pdbx validate close contact.auth comp id 1: ALA
pdbx validate close contact.auth comp id 2: GLU
pdbx validate close contact.auth seq id 1: 1
pdbx validate close contact.auth seq id 2: 10
pdbx validate close contact.dist: 1.34

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_peptide_omega/1
type: pdbx validate peptide omega
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate peptide omega.id: 1
pdbx validate peptide omega.pdb model num: 11
pdbx validate peptide omega.auth asym id 1: A
pdbx validate peptide omega.auth asym id 2: A
pdbx validate peptide omega.auth comp id 1: DPR
pdbx validate peptide omega.auth comp id 2: ARG
pdbx validate peptide omega.auth seq id 1: 5
pdbx validate peptide omega.auth seq id 2: 6
pdbx validate peptide omega.omega: 143.13

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_peptide_omega/2
type: pdbx validate peptide omega
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate peptide omega.id: 2
pdbx validate peptide omega.pdb model num: 12
pdbx validate peptide omega.auth asym id 1: A
pdbx validate peptide omega.auth asym id 2: A
pdbx validate peptide omega.auth comp id 1: ARG
pdbx validate peptide omega.auth comp id 2: DVA
pdbx validate peptide omega.auth seq id 1: 3
pdbx validate peptide omega.auth seq id 2: 4
pdbx validate peptide omega.omega: 146.11

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_planes/1
type: pdbx validate planes
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate planes.id: 1
pdbx validate planes.pdb model num: 2
pdbx validate planes.auth asym id: A
pdbx validate planes.auth comp id: ARG
pdbx validate planes.auth seq id: 3
pdbx validate planes.rmsd: 0.097
pdbx validate planes.type: SIDE CHAIN

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_planes/2
type: pdbx validate planes
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate planes.id: 2
pdbx validate planes.pdb model num: 9
pdbx validate planes.auth asym id: A
pdbx validate planes.auth comp id: ARG
pdbx validate planes.auth seq id: 6
pdbx validate planes.rmsd: 0.102
pdbx validate planes.type: SIDE CHAIN

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_planes/3
type: pdbx validate planes
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate planes.id: 3
pdbx validate planes.pdb model num: 12
pdbx validate planes.auth asym id: A
pdbx validate planes.auth comp id: ARG
pdbx validate planes.auth seq id: 6
pdbx validate planes.rmsd: 0.125
pdbx validate planes.type: SIDE CHAIN

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_planes/4
type: pdbx validate planes
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate planes.id: 4
pdbx validate planes.pdb model num: 18
pdbx validate planes.auth asym id: A
pdbx validate planes.auth comp id: ARG
pdbx validate planes.auth seq id: 6
pdbx validate planes.rmsd: 0.095
pdbx validate planes.type: SIDE CHAIN

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/1
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 1
pdbx validate rmsd angle.pdb model num: 1
pdbx validate rmsd angle.angle deviation: -9.04
pdbx validate rmsd angle.angle standard deviation: 1.4
pdbx validate rmsd angle.angle target value: 110.1
pdbx validate rmsd angle.angle value: 101.06
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: N
pdbx validate rmsd angle.auth atom id 2: CA
pdbx validate rmsd angle.auth atom id 3: CB
pdbx validate rmsd angle.auth comp id 1: ALA
pdbx validate rmsd angle.auth comp id 2: ALA
pdbx validate rmsd angle.auth comp id 3: ALA
pdbx validate rmsd angle.auth seq id 1: 2
pdbx validate rmsd angle.auth seq id 2: 2
pdbx validate rmsd angle.auth seq id 3: 2
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/2
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 2
pdbx validate rmsd angle.pdb model num: 1
pdbx validate rmsd angle.angle deviation: 3.69
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 123.99
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/3
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 3
pdbx validate rmsd angle.pdb model num: 1
pdbx validate rmsd angle.angle deviation: -3.3
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 117
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH1
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/4
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 4
pdbx validate rmsd angle.pdb model num: 1
pdbx validate rmsd angle.angle deviation: 5.75
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 126.05
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/5
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 5
pdbx validate rmsd angle.pdb model num: 1
pdbx validate rmsd angle.angle deviation: 13.08
pdbx validate rmsd angle.angle standard deviation: 1.7
pdbx validate rmsd angle.angle target value: 111
pdbx validate rmsd angle.angle value: 124.08
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: CB
pdbx validate rmsd angle.auth atom id 2: CG
pdbx validate rmsd angle.auth atom id 3: CD1
pdbx validate rmsd angle.auth comp id 1: DLE
pdbx validate rmsd angle.auth comp id 2: DLE
pdbx validate rmsd angle.auth comp id 3: DLE
pdbx validate rmsd angle.auth seq id 1: 7
pdbx validate rmsd angle.auth seq id 2: 7
pdbx validate rmsd angle.auth seq id 3: 7
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/6
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 6
pdbx validate rmsd angle.pdb model num: 3
pdbx validate rmsd angle.angle deviation: 4.05
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 124.35
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/7
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 7
pdbx validate rmsd angle.pdb model num: 4
pdbx validate rmsd angle.angle deviation: 5.82
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 126.12
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/8
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 8
pdbx validate rmsd angle.pdb model num: 5
pdbx validate rmsd angle.angle deviation: -4.25
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 116.05
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH1
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/9
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 9
pdbx validate rmsd angle.pdb model num: 5
pdbx validate rmsd angle.angle deviation: 4.53
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 124.83
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/10
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 10
pdbx validate rmsd angle.pdb model num: 5
pdbx validate rmsd angle.angle deviation: 6.8
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 127.1
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/11
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 11
pdbx validate rmsd angle.pdb model num: 5
pdbx validate rmsd angle.angle deviation: 7.3
pdbx validate rmsd angle.angle standard deviation: 1.2
pdbx validate rmsd angle.angle target value: 103.3
pdbx validate rmsd angle.angle value: 110.6
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: N
pdbx validate rmsd angle.auth atom id 2: CA
pdbx validate rmsd angle.auth atom id 3: CB
pdbx validate rmsd angle.auth comp id 1: PRO
pdbx validate rmsd angle.auth comp id 2: PRO
pdbx validate rmsd angle.auth comp id 3: PRO
pdbx validate rmsd angle.auth seq id 1: 9
pdbx validate rmsd angle.auth seq id 2: 9
pdbx validate rmsd angle.auth seq id 3: 9
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/12
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 12
pdbx validate rmsd angle.pdb model num: 6
pdbx validate rmsd angle.angle deviation: 3.89
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 124.19
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/13
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 13
pdbx validate rmsd angle.pdb model num: 7
pdbx validate rmsd angle.angle deviation: -3.13
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 117.17
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH1
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/14
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 14
pdbx validate rmsd angle.pdb model num: 7
pdbx validate rmsd angle.angle deviation: 3.42
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 123.72
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/15
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 15
pdbx validate rmsd angle.pdb model num: 8
pdbx validate rmsd angle.angle deviation: -4.97
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 115.33
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH1
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/16
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 16
pdbx validate rmsd angle.pdb model num: 8
pdbx validate rmsd angle.angle deviation: 8.43
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 128.73
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/17
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 17
pdbx validate rmsd angle.pdb model num: 8
pdbx validate rmsd angle.angle deviation: 9.86
pdbx validate rmsd angle.angle standard deviation: 1.5
pdbx validate rmsd angle.angle target value: 103.2
pdbx validate rmsd angle.angle value: 113.06
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: N
pdbx validate rmsd angle.auth atom id 2: CD
pdbx validate rmsd angle.auth atom id 3: CG
pdbx validate rmsd angle.auth comp id 1: DPR
pdbx validate rmsd angle.auth comp id 2: DPR
pdbx validate rmsd angle.auth comp id 3: DPR
pdbx validate rmsd angle.auth seq id 1: 5
pdbx validate rmsd angle.auth seq id 2: 5
pdbx validate rmsd angle.auth seq id 3: 5
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/18
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 18
pdbx validate rmsd angle.pdb model num: 8
pdbx validate rmsd angle.angle deviation: 7.47
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 127.77
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/19
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 19
pdbx validate rmsd angle.pdb model num: 9
pdbx validate rmsd angle.angle deviation: 3.63
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 123.93
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/20
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 20
pdbx validate rmsd angle.pdb model num: 9
pdbx validate rmsd angle.angle deviation: 9.21
pdbx validate rmsd angle.angle standard deviation: 1.5
pdbx validate rmsd angle.angle target value: 119.3
pdbx validate rmsd angle.angle value: 128.51
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: C
pdbx validate rmsd angle.auth atom id 2: N
pdbx validate rmsd angle.auth atom id 3: CA
pdbx validate rmsd angle.auth comp id 1: DTH
pdbx validate rmsd angle.auth comp id 2: PRO
pdbx validate rmsd angle.auth comp id 3: PRO
pdbx validate rmsd angle.auth seq id 1: 8
pdbx validate rmsd angle.auth seq id 2: 9
pdbx validate rmsd angle.auth seq id 3: 9
pdbx validate rmsd angle.linker flag: Y

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/21
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 21
pdbx validate rmsd angle.pdb model num: 10
pdbx validate rmsd angle.angle deviation: -5.78
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 114.52
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH1
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/22
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 22
pdbx validate rmsd angle.pdb model num: 10
pdbx validate rmsd angle.angle deviation: 6.17
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 126.47
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/23
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 23
pdbx validate rmsd angle.pdb model num: 10
pdbx validate rmsd angle.angle deviation: 10.1
pdbx validate rmsd angle.angle standard deviation: 1.5
pdbx validate rmsd angle.angle target value: 119.3
pdbx validate rmsd angle.angle value: 129.4
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: C
pdbx validate rmsd angle.auth atom id 2: N
pdbx validate rmsd angle.auth atom id 3: CA
pdbx validate rmsd angle.auth comp id 1: DVA
pdbx validate rmsd angle.auth comp id 2: DPR
pdbx validate rmsd angle.auth comp id 3: DPR
pdbx validate rmsd angle.auth seq id 1: 4
pdbx validate rmsd angle.auth seq id 2: 5
pdbx validate rmsd angle.auth seq id 3: 5
pdbx validate rmsd angle.linker flag: Y

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/24
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 24
pdbx validate rmsd angle.pdb model num: 10
pdbx validate rmsd angle.angle deviation: 3.22
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 123.52
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/25
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 25
pdbx validate rmsd angle.pdb model num: 11
pdbx validate rmsd angle.angle deviation: -6.85
pdbx validate rmsd angle.angle standard deviation: 1.1
pdbx validate rmsd angle.angle target value: 119.4
pdbx validate rmsd angle.angle value: 112.55
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NH1
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/26
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 26
pdbx validate rmsd angle.pdb model num: 11
pdbx validate rmsd angle.angle deviation: 6.11
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 126.41
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/27
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 27
pdbx validate rmsd angle.pdb model num: 12
pdbx validate rmsd angle.angle deviation: 3.15
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 123.45
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/28
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 28
pdbx validate rmsd angle.pdb model num: 12
pdbx validate rmsd angle.angle deviation: 5.05
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 125.35
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/29
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 29
pdbx validate rmsd angle.pdb model num: 13
pdbx validate rmsd angle.angle deviation: -3.54
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 116.76
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH1
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/30
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 30
pdbx validate rmsd angle.pdb model num: 13
pdbx validate rmsd angle.angle deviation: 3.83
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 124.13
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/31
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 31
pdbx validate rmsd angle.pdb model num: 14
pdbx validate rmsd angle.angle deviation: -3.94
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 116.36
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH1
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/32
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 32
pdbx validate rmsd angle.pdb model num: 14
pdbx validate rmsd angle.angle deviation: 4.99
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 125.29
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/33
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 33
pdbx validate rmsd angle.pdb model num: 14
pdbx validate rmsd angle.angle deviation: 4.58
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 124.88
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/34
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 34
pdbx validate rmsd angle.pdb model num: 15
pdbx validate rmsd angle.angle deviation: 4
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 124.3
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/35
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 35
pdbx validate rmsd angle.pdb model num: 15
pdbx validate rmsd angle.angle deviation: 9.01
pdbx validate rmsd angle.angle standard deviation: 1.2
pdbx validate rmsd angle.angle target value: 103.3
pdbx validate rmsd angle.angle value: 112.31
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: N
pdbx validate rmsd angle.auth atom id 2: CA
pdbx validate rmsd angle.auth atom id 3: CB
pdbx validate rmsd angle.auth comp id 1: DPR
pdbx validate rmsd angle.auth comp id 2: DPR
pdbx validate rmsd angle.auth comp id 3: DPR
pdbx validate rmsd angle.auth seq id 1: 5
pdbx validate rmsd angle.auth seq id 2: 5
pdbx validate rmsd angle.auth seq id 3: 5
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/36
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 36
pdbx validate rmsd angle.pdb model num: 16
pdbx validate rmsd angle.angle deviation: -3.4
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 116.9
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH1
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/37
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 37
pdbx validate rmsd angle.pdb model num: 16
pdbx validate rmsd angle.angle deviation: 6.23
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 126.53
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/38
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 38
pdbx validate rmsd angle.pdb model num: 16
pdbx validate rmsd angle.angle deviation: -4.64
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 115.66
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH1
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/39
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 39
pdbx validate rmsd angle.pdb model num: 16
pdbx validate rmsd angle.angle deviation: 8.12
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 128.42
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/40
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 40
pdbx validate rmsd angle.pdb model num: 17
pdbx validate rmsd angle.angle deviation: 5.74
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 126.04
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/41
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 41
pdbx validate rmsd angle.pdb model num: 17
pdbx validate rmsd angle.angle deviation: -3.14
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 117.16
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH1
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/42
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 42
pdbx validate rmsd angle.pdb model num: 17
pdbx validate rmsd angle.angle deviation: 7.39
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 127.69
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/43
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 43
pdbx validate rmsd angle.pdb model num: 18
pdbx validate rmsd angle.angle deviation: 3.49
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 123.79
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH1
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/44
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 44
pdbx validate rmsd angle.pdb model num: 19
pdbx validate rmsd angle.angle deviation: -9.98
pdbx validate rmsd angle.angle standard deviation: 1.4
pdbx validate rmsd angle.angle target value: 110.1
pdbx validate rmsd angle.angle value: 100.12
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: N
pdbx validate rmsd angle.auth atom id 2: CA
pdbx validate rmsd angle.auth atom id 3: CB
pdbx validate rmsd angle.auth comp id 1: ALA
pdbx validate rmsd angle.auth comp id 2: ALA
pdbx validate rmsd angle.auth comp id 3: ALA
pdbx validate rmsd angle.auth seq id 1: 1
pdbx validate rmsd angle.auth seq id 2: 1
pdbx validate rmsd angle.auth seq id 3: 1
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/45
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 45
pdbx validate rmsd angle.pdb model num: 19
pdbx validate rmsd angle.angle deviation: -3.82
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 116.48
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH1
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/46
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 46
pdbx validate rmsd angle.pdb model num: 19
pdbx validate rmsd angle.angle deviation: 5.47
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 125.77
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 3
pdbx validate rmsd angle.auth seq id 2: 3
pdbx validate rmsd angle.auth seq id 3: 3
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/47
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 47
pdbx validate rmsd angle.pdb model num: 19
pdbx validate rmsd angle.angle deviation: -6.85
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 113.45
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH1
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_rmsd_angle/48
type: pdbx validate rmsd angle
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate rmsd angle.id: 48
pdbx validate rmsd angle.pdb model num: 19
pdbx validate rmsd angle.angle deviation: 4.27
pdbx validate rmsd angle.angle standard deviation: 0.5
pdbx validate rmsd angle.angle target value: 120.3
pdbx validate rmsd angle.angle value: 124.57
pdbx validate rmsd angle.auth asym id 1: A
pdbx validate rmsd angle.auth asym id 2: A
pdbx validate rmsd angle.auth asym id 3: A
pdbx validate rmsd angle.auth atom id 1: NE
pdbx validate rmsd angle.auth atom id 2: CZ
pdbx validate rmsd angle.auth atom id 3: NH2
pdbx validate rmsd angle.auth comp id 1: ARG
pdbx validate rmsd angle.auth comp id 2: ARG
pdbx validate rmsd angle.auth comp id 3: ARG
pdbx validate rmsd angle.auth seq id 1: 6
pdbx validate rmsd angle.auth seq id 2: 6
pdbx validate rmsd angle.auth seq id 3: 6
pdbx validate rmsd angle.linker flag: N

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_torsion/1
type: pdbx validate torsion
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate torsion.id: 1
pdbx validate torsion.pdb model num: 2
pdbx validate torsion.auth asym id: A
pdbx validate torsion.auth comp id: PRO
pdbx validate torsion.auth seq id: 9
pdbx validate torsion.phi: -60.12
pdbx validate torsion.psi: 1.14

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_torsion/2
type: pdbx validate torsion
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate torsion.id: 2
pdbx validate torsion.pdb model num: 3
pdbx validate torsion.auth asym id: A
pdbx validate torsion.auth comp id: ARG
pdbx validate torsion.auth seq id: 3
pdbx validate torsion.phi: -133.11
pdbx validate torsion.psi: -31.3

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_torsion/3
type: pdbx validate torsion
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate torsion.id: 3
pdbx validate torsion.pdb model num: 5
pdbx validate torsion.auth asym id: A
pdbx validate torsion.auth comp id: ARG
pdbx validate torsion.auth seq id: 3
pdbx validate torsion.phi: -121.07
pdbx validate torsion.psi: -50.59

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_torsion/4
type: pdbx validate torsion
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate torsion.id: 4
pdbx validate torsion.pdb model num: 6
pdbx validate torsion.auth asym id: A
pdbx validate torsion.auth comp id: ARG
pdbx validate torsion.auth seq id: 3
pdbx validate torsion.phi: -140.68
pdbx validate torsion.psi: -12.36

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_torsion/5
type: pdbx validate torsion
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate torsion.id: 5
pdbx validate torsion.pdb model num: 7
pdbx validate torsion.auth asym id: A
pdbx validate torsion.auth comp id: PRO
pdbx validate torsion.auth seq id: 9
pdbx validate torsion.phi: -49.18
pdbx validate torsion.psi: -6.85

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_torsion/6
type: pdbx validate torsion
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate torsion.id: 6
pdbx validate torsion.pdb model num: 9
pdbx validate torsion.auth asym id: A
pdbx validate torsion.auth comp id: ARG
pdbx validate torsion.auth seq id: 3
pdbx validate torsion.phi: -141
pdbx validate torsion.psi: -22.24

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_torsion/7
type: pdbx validate torsion
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate torsion.id: 7
pdbx validate torsion.pdb model num: 11
pdbx validate torsion.auth asym id: A
pdbx validate torsion.auth comp id: ARG
pdbx validate torsion.auth seq id: 3
pdbx validate torsion.phi: -141.03
pdbx validate torsion.psi: -18.9

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_torsion/8
type: pdbx validate torsion
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate torsion.id: 8
pdbx validate torsion.pdb model num: 12
pdbx validate torsion.auth asym id: A
pdbx validate torsion.auth comp id: ARG
pdbx validate torsion.auth seq id: 3
pdbx validate torsion.phi: -145.54
pdbx validate torsion.psi: -29.36

http://rdf.wwpdb.org/pdb/6BEQ/pdbx_validate_torsion/9
type: pdbx validate torsion
of datablock: Solution structure of de novo macrocycle design10.1
pdbx validate torsion.id: 9
pdbx validate torsion.pdb model num: 14
pdbx validate torsion.auth asym id: A
pdbx validate torsion.auth comp id: ARG
pdbx validate torsion.auth seq id: 3
pdbx validate torsion.phi: -127.41
pdbx validate torsion.psi: -53.78

6BEQ
type: struct
of datablock: Solution structure of de novo macrocycle design10.1
reference to entry: 6BEQ
struct.entry id: 6BEQ
struct.pdbx CASP flag: N
struct.title: Solution structure of de novo macrocycle design10.1

covale1
type: struct conn
of datablock: Solution structure of de novo macrocycle design10.1
reference to struct conn type: covale
struct conn.id: covale1
struct conn.conn type id: covale
struct conn.pdbx dist value: 1.339
struct conn.pdbx leaving atom flag: both
struct conn.ptnr1 auth asym id: A
struct conn.ptnr1 auth comp id: ARG
struct conn.ptnr1 auth seq id: 3
struct conn.ptnr1 label asym id: A
struct conn.ptnr1 label atom id: C
struct conn.ptnr1 label comp id: ARG
struct conn.ptnr1 label seq id: 3
struct conn.ptnr1 symmetry: 1_555
struct conn.ptnr2 auth asym id: A
struct conn.ptnr2 auth comp id: DVA
struct conn.ptnr2 auth seq id: 4
struct conn.ptnr2 label asym id: A
struct conn.ptnr2 label atom id: N
struct conn.ptnr2 label comp id: DVA
struct conn.ptnr2 label seq id: 4
struct conn.ptnr2 symmetry: 1_555

covale
referenced by struct conn: covale1
referenced by struct conn: covale2
referenced by struct conn: covale3
referenced by struct conn: covale4
referenced by struct conn: covale5
referenced by struct conn: covale6
type: struct conn type
of datablock: Solution structure of de novo macrocycle design10.1
struct conn type.id: covale

covale2
type: struct conn
of datablock: Solution structure of de novo macrocycle design10.1
reference to struct conn type: covale
struct conn.id: covale2
struct conn.conn type id: covale
struct conn.pdbx dist value: 1.333
struct conn.pdbx leaving atom flag: both
struct conn.ptnr1 auth asym id: A
struct conn.ptnr1 auth comp id: DVA
struct conn.ptnr1 auth seq id: 4
struct conn.ptnr1 label asym id: A
struct conn.ptnr1 label atom id: C
struct conn.ptnr1 label comp id: DVA
struct conn.ptnr1 label seq id: 4
struct conn.ptnr1 symmetry: 1_555
struct conn.ptnr2 auth asym id: A
struct conn.ptnr2 auth comp id: DPR
struct conn.ptnr2 auth seq id: 5
struct conn.ptnr2 label asym id: A
struct conn.ptnr2 label atom id: N
struct conn.ptnr2 label comp id: DPR
struct conn.ptnr2 label seq id: 5
struct conn.ptnr2 symmetry: 1_555

covale3
type: struct conn
of datablock: Solution structure of de novo macrocycle design10.1
reference to struct conn type: covale
struct conn.id: covale3
struct conn.conn type id: covale
struct conn.pdbx dist value: 1.33
struct conn.pdbx leaving atom flag: both
struct conn.ptnr1 auth asym id: A
struct conn.ptnr1 auth comp id: DPR
struct conn.ptnr1 auth seq id: 5
struct conn.ptnr1 label asym id: A
struct conn.ptnr1 label atom id: C
struct conn.ptnr1 label comp id: DPR
struct conn.ptnr1 label seq id: 5
struct conn.ptnr1 symmetry: 1_555
struct conn.ptnr2 auth asym id: A
struct conn.ptnr2 auth comp id: ARG
struct conn.ptnr2 auth seq id: 6
struct conn.ptnr2 label asym id: A
struct conn.ptnr2 label atom id: N
struct conn.ptnr2 label comp id: ARG
struct conn.ptnr2 label seq id: 6
struct conn.ptnr2 symmetry: 1_555

covale4
type: struct conn
of datablock: Solution structure of de novo macrocycle design10.1
reference to struct conn type: covale
struct conn.id: covale4
struct conn.conn type id: covale
struct conn.pdbx dist value: 1.333
struct conn.pdbx leaving atom flag: both
struct conn.ptnr1 auth asym id: A
struct conn.ptnr1 auth comp id: ARG
struct conn.ptnr1 auth seq id: 6
struct conn.ptnr1 label asym id: A
struct conn.ptnr1 label atom id: C
struct conn.ptnr1 label comp id: ARG
struct conn.ptnr1 label seq id: 6
struct conn.ptnr1 symmetry: 1_555
struct conn.ptnr2 auth asym id: A
struct conn.ptnr2 auth comp id: DLE
struct conn.ptnr2 auth seq id: 7
struct conn.ptnr2 label asym id: A
struct conn.ptnr2 label atom id: N
struct conn.ptnr2 label comp id: DLE
struct conn.ptnr2 label seq id: 7
struct conn.ptnr2 symmetry: 1_555

covale5
type: struct conn
of datablock: Solution structure of de novo macrocycle design10.1
reference to struct conn type: covale
struct conn.id: covale5
struct conn.conn type id: covale
struct conn.pdbx dist value: 1.331
struct conn.pdbx leaving atom flag: both
struct conn.ptnr1 auth asym id: A
struct conn.ptnr1 auth comp id: DLE
struct conn.ptnr1 auth seq id: 7
struct conn.ptnr1 label asym id: A
struct conn.ptnr1 label atom id: C
struct conn.ptnr1 label comp id: DLE
struct conn.ptnr1 label seq id: 7
struct conn.ptnr1 symmetry: 1_555
struct conn.ptnr2 auth asym id: A
struct conn.ptnr2 auth comp id: DTH
struct conn.ptnr2 auth seq id: 8
struct conn.ptnr2 label asym id: A
struct conn.ptnr2 label atom id: N
struct conn.ptnr2 label comp id: DTH
struct conn.ptnr2 label seq id: 8
struct conn.ptnr2 symmetry: 1_555

covale6
type: struct conn
of datablock: Solution structure of de novo macrocycle design10.1
reference to struct conn type: covale
struct conn.id: covale6
struct conn.conn type id: covale
struct conn.pdbx dist value: 1.343
struct conn.pdbx leaving atom flag: both
struct conn.ptnr1 auth asym id: A
struct conn.ptnr1 auth comp id: DTH
struct conn.ptnr1 auth seq id: 8
struct conn.ptnr1 label asym id: A
struct conn.ptnr1 label atom id: C
struct conn.ptnr1 label comp id: DTH
struct conn.ptnr1 label seq id: 8
struct conn.ptnr1 symmetry: 1_555
struct conn.ptnr2 auth asym id: A
struct conn.ptnr2 auth comp id: PRO
struct conn.ptnr2 auth seq id: 9
struct conn.ptnr2 label asym id: A
struct conn.ptnr2 label atom id: N
struct conn.ptnr2 label comp id: PRO
struct conn.ptnr2 label seq id: 9
struct conn.ptnr2 symmetry: 1_555

6BEQ
type: struct keywords
of datablock: Solution structure of de novo macrocycle design10.1
reference to entry: 6BEQ
struct keywords.entry id: 6BEQ
struct keywords.pdbx keywords: DE NOVO PROTEIN
struct keywords.text: macrocycle, de novo, DE NOVO PROTEIN

http://rdf.wwpdb.org/pdb/6BEQ/struct_ref/1
type: struct ref
of datablock: Solution structure of de novo macrocycle design10.1
reference to entity: http://rdf.wwpdb.org/pdb/6BEQ/entity/1
struct ref.id: 1
struct ref.db code: 6BEQ
struct ref.db name: PDB
struct ref.entity id: 1
struct ref.pdbx align begin: 1
struct ref.pdbx db accession: 6BEQ
referenced by struct ref seq: http://rdf.wwpdb.org/pdb/6BEQ/struct_ref_seq/1

http://rdf.wwpdb.org/pdb/6BEQ/struct_ref_seq/1
type: struct ref seq
of datablock: Solution structure of de novo macrocycle design10.1
reference to struct ref: http://rdf.wwpdb.org/pdb/6BEQ/struct_ref/1
struct ref seq.align id: 1
struct ref seq.db align beg: 1
struct ref seq.db align end: 10
struct ref seq.pdbx PDB id code: 6BEQ
struct ref seq.pdbx auth seq align beg: 1
struct ref seq.pdbx auth seq align end: 10
struct ref seq.pdbx db accession: 6BEQ
struct ref seq.pdbx strand id: A
struct ref seq.ref id: 1
struct ref seq.seq align beg: 1
struct ref seq.seq align end: 10