<xsd:complexType name="pdbx_nmr_constraintsType">
<xsd:annotation>
<xsd:documentation xml:lang="en">This section provides a tabulation of constraint data. This example uses the data from the MCP-1 structure determination. Remember this is a dimer so there are intersubunit constraints as well as intrasubunit constraints. <PDBx:pdbx_nmr_constraintsCategory> <PDBx:pdbx_nmr_constraints entry_id="1ABC"> <PDBx:NOE_constraints_total>4458</PDBx:NOE_constraints_total> <PDBx:NOE_intraresidue_total_count>1144</PDBx:NOE_intraresidue_total_count> <PDBx:NOE_long_range_total_count>1356</PDBx:NOE_long_range_total_count> <PDBx:NOE_medium_range_total_count>1004</PDBx:NOE_medium_range_total_count> <PDBx:NOE_sequential_total_count>272</PDBx:NOE_sequential_total_count> <PDBx:protein_phi_angle_constraints_total_count>96</PDBx:protein_phi_angle_constraints_total_count> </PDBx:pdbx_nmr_constraints> </PDBx:pdbx_nmr_constraintsCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="pdbx_nmr_constraints" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="NA_alpha-angle_constraints_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of nucleic acid alpha-angle constraints used in the final structure calculation. 18</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NA_beta-angle_constraints_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of nucleic acid beta-angle constraints used in the final structure calculation. 24</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NA_chi-angle_constraints_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of nucleic acid chi-angle constraints used in the final structure calculation. 15</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NA_delta-angle_constraints_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of nucleic acid delta-angle constraints used in the final structure calculation. 15</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NA_epsilon-angle_constraints_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of nucleic acid epsilon-angle constraints used in the final structure calculation. 31</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NA_gamma-angle_constraints_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of nucleic acid gamma-angle constraints used in the final structure calculation. 12</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NA_other-angle_constraints_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of nucleic acid other-angle constraints used in the final structure calculation. 5</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NA_sugar_pucker_constraints_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of nucleic acid sugar pucker constraints used in the final structure calculation. 10</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NOE_constraints_total" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of all NOE constraints used in the final structure calculation. 4458</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NOE_interentity_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of interentity, NOE constraints used in the final structure calculation. This field should only be if system is complex -i.e more than one entity e.g. a dimer or ligand-protein complex 272</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NOE_interproton_distance_evaluation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Describe the method used to quantify the NOE and ROE values. NOE buildup curves with 50, 75, 150 ms mixing times were analyzed. Noesy cross peak intensities were classified into three different catagories with distances of 1.8-2.7 A, 1.8-3.5 A, 1.8- 5.0 A for strong, medium and weak NOEs.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NOE_intraresidue_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of all intraresidue, [i-j]=0, NOE constraints used in the final structure calculation. 1144</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NOE_long_range_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of long range [i-j]>5 NOE constraints used in the final structure calculation. 1356</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NOE_medium_range_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of medium range 1<[i-j]<=5 NOE constraints used in the final structure calculation. 682</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NOE_motional_averaging_correction" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Describe any corrections that were made to the NOE data for motional averaging. Replace with item example text</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NOE_pseudoatom_corrections" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Describe any corrections made for pseudoatoms Pseudo-atoms nomenclature and corrections according to Wuethrich, Billeter, and Braun, J. Mol.Biol.(1983) 169, 949-961. Pseudoatoms were not used.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="NOE_sequential_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of sequential, [i-j]=1, NOE constraints used in the final structure calculation. 1004</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="disulfide_bond_constraints_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of disulfide bond constraints used in the final structure calculation. 3</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="hydrogen_bond_constraints_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of hydrogen bond constraints used in the final structure calculation. 6</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="protein_chi_angle_constraints_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of chi angle constraints used in the final structure calculation. 66</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="protein_other_angle_constraints_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of other angle constraints used in the final structure calculation. 0</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="protein_phi_angle_constraints_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of phi angle constraints used in the final structure calculation 96</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="protein_psi_angle_constraints_total_count" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of psi angle constraints used in the final structure calculation. 0</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">You can leave this blank as an ID will be assigned by the MSD to the constraint file.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |