<xsd:complexType name="struct_mon_protType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the STRUCT_MON_PROT category record details about structural properties of a protein when analyzed at the monomer level. Analogous data items for nucleic acids are given in the STRUCT_MON_NUCL category. For items where the value of the property depends on the method employed to calculate it, details of the method of calculation are given using data items in the STRUCT_MON_DETAILS category. Example 1 - based on laboratory records for protein NS1. This example provides details for residue ARG 35. <PDBx:struct_mon_protCategory> <PDBx:struct_mon_prot label_alt_id="A" label_asym_id="A" label_comp_id="ARG" label_seq_id="35"> <PDBx:RSCC_all>0.90</PDBx:RSCC_all> <PDBx:RSR_all>0.18</PDBx:RSR_all> <PDBx:chi1>-67.9</PDBx:chi1> <PDBx:chi2>-174.7</PDBx:chi2> <PDBx:chi3>-67.7</PDBx:chi3> <PDBx:chi4>-86.3</PDBx:chi4> <PDBx:chi5>4.2</PDBx:chi5> <PDBx:mean_B_all>30.0</PDBx:mean_B_all> <PDBx:mean_B_main>25.0</PDBx:mean_B_main> <PDBx:mean_B_side>35.1</PDBx:mean_B_side> <PDBx:omega>180.1</PDBx:omega> <PDBx:phi>-60.3</PDBx:phi> <PDBx:psi>-46.0</PDBx:psi> </PDBx:struct_mon_prot> </PDBx:struct_mon_protCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="struct_mon_prot" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="RSCC_all" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the monomer. sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| RSCC = ------------------------------------------------- [ sum|p~obs~ - <p~obs~> |^2^ * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSCC in category struct_mon_details. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSCC. in category struct_mon_details Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="RSCC_main" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the main chain of the monomer. sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| RSCC = ------------------------------------------------- [ sum|p~obs~ - <p~obs~> |^2^ * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSCC in category struct_mon_details. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSCC. in category struct_mon_details Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="RSCC_side" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the side chain of the monomer. sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| RSCC = ------------------------------------------------- [ sum|p~obs~ - <p~obs~> |^2^ * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSCC in category struct_mon_details. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSCC. in category struct_mon_details Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="RSR_all" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSR in category struct_mon_details. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSR. in category struct_mon_details Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="RSR_main" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the main chain of the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSR in category struct_mon_details. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSR. in category struct_mon_details Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="RSR_side" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the side chain of the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSR in category struct_mon_details. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSR. in category struct_mon_details Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="auth_asym_id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A component of the identifier for the monomer. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="auth_comp_id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A component of the identifier for the monomer. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="auth_seq_id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A component of the identifier for the monomer. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="chi1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value in degrees of the side-chain torsion angle chi1, for those residues containing such an angle.</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="chi2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value in degrees of the side-chain torsion angle chi2, for those residues containing such an angle.</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="chi3" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value in degrees of the side-chain torsion angle chi3, for those residues containing such an angle.</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="chi4" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value in degrees of the side-chain torsion angle chi4, for those residues containing such an angle.</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="chi5" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value in degrees of the side-chain torsion angle chi5, for those residues containing such an angle.</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="details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">A description of special aspects of the residue, its conformation, behaviour in refinement, or any other aspect that requires annotation. very poor density The side chain of this density may occupy alternative conformations, but alternative conformations were not fit in this model. This residue has a close contact with the bound inhibitor, which may account for the nonstandard conformation of the side chain.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="mean_B_all" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean value of the isotropic displacement parameter for all atoms in the monomer.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="mean_B_main" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean value of the isotropic displacement parameter for atoms in the main chain of the monomer.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="mean_B_side" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean value of the isotropic displacement parameter for atoms in the side chain of the monomer.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="omega" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value in degrees of the main-chain torsion angle omega.</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="phi" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value in degrees of the main-chain torsion angle phi.</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="psi" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value in degrees of the main-chain torsion angle psi.</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:all>
<xsd:attribute name="label_alt_id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A component of the identifier for the monomer. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
<xsd:attribute name="label_asym_id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A component of the identifier for the monomer. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
<xsd:attribute name="label_comp_id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A component of the identifier for the monomer. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
<xsd:attribute name="label_seq_id" use="required" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">A component of the identifier for the monomer. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |