<xsd:complexType name="pdbx_nmr_ensembleType">
<xsd:annotation>
<xsd:documentation xml:lang="en">This category contains the information that describes the ensemble of deposited structures. If only an average structure has been deposited skip this section. This example uses the data from the MCP-1 study. <PDBx:pdbx_nmr_ensembleCategory> <PDBx:pdbx_nmr_ensemble entry_id="1ABC"> <PDBx:conformer_selection_criteria>structures with the least restraint violations</PDBx:conformer_selection_criteria> <PDBx:conformers_calculated_total_number>40</PDBx:conformers_calculated_total_number> <PDBx:conformers_submitted_total_number>20</PDBx:conformers_submitted_total_number> <PDBx:representative_conformer>1</PDBx:representative_conformer> </PDBx:pdbx_nmr_ensemble> </PDBx:pdbx_nmr_ensembleCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="pdbx_nmr_ensemble" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="average_constraint_violations_per_residue" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The average number of constraint violations on a per residue basis for the ensemble. 0.25</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="average_constraints_per_residue" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The average number of constraints per residue for the ensemble 30.2</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="average_distance_constraint_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The average distance restraint violation for the ensemble. 0.11</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="average_torsion_angle_constraint_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The average torsion angle constraint violation for the ensemble. 2.4</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="degrees" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="conformer_selection_criteria" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">By highlighting the appropriate choice(s), describe how the submitted conformer (models) were selected. structures with the lowest energy structures with the least restraint violations structures with acceptable covalent geometry structures with favorable non-bond energy target function back calculated data agree with experimental NOESY spectrum all calculated structures submitted The submitted conformer models are the 25 structures with the lowest energy. The submitted conformer models are those with the fewest number of constraint violations.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="conformers_calculated_total_number" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of conformer (models) that were calculated in the final round. 40</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="conformers_submitted_total_number" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of conformer (models) that are submitted for the ensemble. 20</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="distance_constraint_violation_method" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Describe the method used to calculate the distance constraint violation statistics, i.e. are they calculated over all the distance constraints or calculated for violations only? Statistics were calculated over all of the distance constraints. Statistics were calculated for violations only</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="maximum_distance_constraint_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The maximum distance constraint violation for the ensemble. 0.4</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="maximum_lower_distance_constraint_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The maximum lower distance constraint violation for the ensemble. 0.3</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="maximum_torsion_angle_constraint_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The maximum torsion angle constraint violation for the ensemble. 4</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="degrees" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="maximum_upper_distance_constraint_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The maximum upper distance constraint violation for the ensemble. 0.4</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="representative_conformer" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of the conformer identified as most representative. 20</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="torsion_angle_constraint_violation_method" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">This item describes the method used to calculate the torsion angle constraint violation statistics. i.e. are the entered values based on all torsion angle or calculated for violations only? Statistics were calculated over all the torsion angle constraints. Statistics were calculated for torsion angle constraints violations only.</xsd:documentation>
</xsd:annotation>
</xsd:element>
</xsd:all>
<xsd:attribute name="entry_id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Leave this blank as the ID is provided by the MSD</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |