/*
PDBx:atom_siteCategory
<PDBx:atom_site id="1">
PDBx:B_iso_or_equiv40.56</PDBx:B_iso_or_equiv> Isotropic atomic displacement parameter, or equivalent isotropic
atomic displacement parameter, Beq, calculated from the
anisotropic displacement parameters.
PDBx:Cartn_x125.001</PDBx:Cartn_x> The x atom-site coordinate in angstroms specified according to
a set of orthogonal Cartesian axes related to the cell axes as
specified by the description given in
_atom_sites.Cartn_transform_axes.
PDBx:Cartn_y11.745</PDBx:Cartn_y> The y atom-site coordinate in angstroms specified according to
a set of orthogonal Cartesian axes related to the cell axes as
specified by the description given in
_atom_sites.Cartn_transform_axes.
PDBx:Cartn_z18.819</PDBx:Cartn_z> The z atom-site coordinate in angstroms specified according to
a set of orthogonal Cartesian axes related to the cell axes as
specified by the description given in
_atom_sites.Cartn_transform_axes.
PDBx:auth_asym_idA</PDBx:auth_asym_id> An alternative identifier for _atom_site.label_asym_id that
may be provided by an author in order to match the identification
used in the publication that describes the structure.
PDBx:auth_atom_idN</PDBx:auth_atom_id> An alternative identifier for _atom_site.label_atom_id that
may be provided by an author in order to match the identification
used in the publication that describes the structure
PDBx:auth_comp_idALA</PDBx:auth_comp_id> An alternative identifier for _atom_site.label_asym_id that
may be provided by an author in order to match the identification
used in the publication that describes the structure.
PDBx:auth_seq_id2</PDBx:auth_seq_id> An alternative identifier for _atom_site.label_seq_id that
may be provided by an author in order to match the identification
used in the publication that describes the structure.
Note that this is not necessarily a number, that the values do
not have to be positive, and that the value does not have to
correspond to the value of _atom_site.label_seq_id. The value
of _atom_site.label_seq_id is required to be a sequential list
of positive integers.
The author may assign values to _atom_site.auth_seq_id in any
desired way. For instance, the values may be used to relate
this structure to a numbering scheme in a homologous structure,
including sequence gaps or insertion codes. Alternatively, a
scheme may be used for a truncated polymer that maintains the
numbering scheme of the full length polymer. In all cases, the
scheme used here must match the scheme used in the publication
that describes the structure.
<PDBx:group_PDB>ATOM</PDBx:group_PDB> The group of atoms to which the atom site belongs. This data
item is provided for compatibility with the original Protein
Data Bank format, and only for that purpose.
<PDBx:label_alt_id xsi:nil="true" /> A component of the identifier for this atom site.
For further details, see the definition of the ATOM_SITE_ALT
category.
Atom sites with the alternative ID set to null are not
modeled in alternative conformations
This data item is a pointer to _atom_sites_alt.id in the
ATOM_SITES_ALT category.
<PDBx:label_asym_id>A</PDBx:label_asym_id> A component of the identifier for this atom site.
For further details, see the definition of the STRUCT_ASYM
category.
This data item is a pointer to _struct_asym.id in the
STRUCT_ASYM category.
<PDBx:label_atom_id>N</PDBx:label_atom_id> A component of the identifier for this atom site.
This data item is a pointer to _chem_comp_atom.atom_id in the
CHEM_COMP_ATOM category.
<PDBx:label_comp_id>ALA</PDBx:label_comp_id> A component of the identifier for this atom site.
This data item is a pointer to _chem_comp.id in the CHEM_COMP
category.
<PDBx:label_entity_id>1</PDBx:label_entity_id> This data item is a pointer to _entity.id in the ENTITY category.
<PDBx:label_seq_id>2</PDBx:label_seq_id> This data item is a pointer to _entity_poly_seq.num in the
ENTITY_POLY_SEQ category.
<PDBx:occupancy>1.00</PDBx:occupancy> The fraction of the atom type present at this site.
The sum of the occupancies of all the atom types at this site
may not significantly exceed 1.0 unless it is a dummy site.
<PDBx:pdbx_PDB_model_num>1</PDBx:pdbx_PDB_model_num> Always 1
<PDBx:type_symbol>N</PDBx:type_symbol> This data item is a pointer to _atom_type.symbol in the
ATOM_TYPE category.
</PDBx:atom_site>
Examples:
<PDBx:atom_siteCategory>
<PDBx:atom_site id="1">
<PDBx:B_iso_or_equiv>40.56</PDBx:B_iso_or_equiv>
<PDBx:Cartn_x>125.001</PDBx:Cartn_x>
<PDBx:Cartn_y>11.745</PDBx:Cartn_y>
<PDBx:Cartn_z>18.819</PDBx:Cartn_z>
<PDBx:auth_asym_id>A</PDBx:auth_asym_id>
<PDBx:auth_atom_id>N</PDBx:auth_atom_id>
<PDBx:auth_comp_id>ALA</PDBx:auth_comp_id>
<PDBx:auth_seq_id>2</PDBx:auth_seq_id>
<PDBx:group_PDB>ATOM</PDBx:group_PDB>
<PDBx:label_alt_id xsi:nil="true" />
<PDBx:label_asym_id>A</PDBx:label_asym_id>
<PDBx:label_atom_id>N</PDBx:label_atom_id>
<PDBx:label_comp_id>ALA</PDBx:label_comp_id>
<PDBx:label_entity_id>1</PDBx:label_entity_id>
<PDBx:label_seq_id>2</PDBx:label_seq_id>
<PDBx:occupancy>1.00</PDBx:occupancy>
<PDBx:pdbx_PDB_model_num>1</PDBx:pdbx_PDB_model_num>
<PDBx:type_symbol>N</PDBx:type_symbol>
<PDBx:cellCategory>
<PDBx:cell entry_id="3SPX">
<PDBx:Z_PDB>4</PDBx:Z_PDB>
<PDBx:angle_alpha>90.000</PDBx:angle_alpha>
<PDBx:angle_beta>90.000</PDBx:angle_beta>
<PDBx:angle_gamma>90.000</PDBx:angle_gamma>
<PDBx:length_a>115.266</PDBx:length_a>
<PDBx:length_b>61.974</PDBx:length_b>
<PDBx:length_c>43.427</PDBx:length_c>
</PDBx:cell>
<PDBx:chem_compCategory>
<PDBx:chem_comp id="ALA">
<PDBx:formula>C3 H7 N O2</PDBx:formula>
<PDBx:formula_weight>89.094</PDBx:formula_weight>
<PDBx:mon_nstd_flag>y</PDBx:mon_nstd_flag>
<PDBx:name>ALANINE</PDBx:name>
<PDBx:type>L-peptide linking</PDBx:type>
</PDBx:chem_comp>
PDBx:atom_typeCategory <PDBx:atom_type symbol="N"></PDBx:atom_type> <PDBx:atom_type symbol="C"></PDBx:atom_type> <PDBx:atom_type symbol="O"></PDBx:atom_type> <PDBx:atom_type symbol="S"></PDBx:atom_type> <PDBx:atom_type symbol="P"></PDBx:atom_type> <PDBx:atom_type symbol="CL"></PDBx:atom_type> <PDBx:atom_type symbol="NA"></PDBx:atom_type>
</PDBx:entity_polyCategory> PDBx:entity_poly_seqCategory <PDBx:entity_poly_seq entity_id="1" mon_id="MET" num="1"> PDBx:heteron</PDBx:hetero>
PDBx:pdbx_poly_seq_schemeCategory <PDBx:pdbx_poly_seq_scheme asym_id="A" entity_id="1" mon_id="MET" seq_id="1"> PDBx:heteron</PDBx:hetero> PDBx:ndb_seq_num1</PDBx:ndb_seq_num> <PDBx:pdb_ins_code xsi:nil="true" /> PDBx:pdb_seq_num1</PDBx:pdb_seq_num> PDBx:pdb_strand_idA</PDBx:pdb_strand_id> </PDBx:pdbx_poly_seq_scheme>
PDBx:struct_sheet_rangeCategory <PDBx:struct_sheet_range id="1" sheet_id="A"> PDBx:beg_auth_asym_idA</PDBx:beg_auth_asym_id> PDBx:beg_auth_comp_idALA</PDBx:beg_auth_comp_id> PDBx:beg_auth_seq_id24</PDBx:beg_auth_seq_id> PDBx:beg_label_asym_idA</PDBx:beg_label_asym_id> PDBx:beg_label_comp_idALA</PDBx:beg_label_comp_id> PDBx:beg_label_seq_id24</PDBx:beg_label_seq_id> PDBx:end_auth_asym_idA</PDBx:end_auth_asym_id> PDBx:end_auth_comp_idTYR</PDBx:end_auth_comp_id> PDBx:end_auth_seq_id26</PDBx:end_auth_seq_id> PDBx:end_label_asym_idA</PDBx:end_label_asym_id> PDBx:end_label_comp_idTYR</PDBx:end_label_comp_id> PDBx:end_label_seq_id26</PDBx:end_label_seq_id> </PDBx:struct_sheet_range>
PDBx:struct_confCategory <PDBx:struct_conf id="HELX_P1"> PDBx:beg_auth_asym_idA</PDBx:beg_auth_asym_id> PDBx:beg_auth_comp_idSER</PDBx:beg_auth_comp_id> PDBx:beg_auth_seq_id14</PDBx:beg_auth_seq_id> PDBx:beg_label_asym_idA</PDBx:beg_label_asym_id> PDBx:beg_label_comp_idSER</PDBx:beg_label_comp_id> PDBx:beg_label_seq_id14</PDBx:beg_label_seq_id> PDBx:conf_type_idHELX_P</PDBx:conf_type_id> PDBx:end_auth_asym_idA</PDBx:end_auth_asym_id> PDBx:end_auth_comp_idILE</PDBx:end_auth_comp_id> PDBx:end_auth_seq_id19</PDBx:end_auth_seq_id> PDBx:end_label_asym_idA</PDBx:end_label_asym_id> PDBx:end_label_comp_idILE</PDBx:end_label_comp_id> PDBx:end_label_seq_id19</PDBx:end_label_seq_id> PDBx:pdbx_PDB_helix_class5</PDBx:pdbx_PDB_helix_class> PDBx:pdbx_PDB_helix_id1</PDBx:pdbx_PDB_helix_id> PDBx:pdbx_PDB_helix_length6</PDBx:pdbx_PDB_helix_length> </PDBx:struct_conf>
/ / Alanine Ala A nonpolar neutral 1.8
Arginine Arg R polar positive −4.5
Asparagine Asn N polar neutral −3.5
Aspartic acid Asp D polar negative −3.5
Cysteine Cys C polar neutral 2.5 250 0.3 Glutamic acid Glu E polar negative −3.5
Glutamine Gln Q polar neutral −3.5
Glycine Gly G nonpolar neutral −0.4
Histidine His H polar positive(10%) neutral(90%) −3.2 211 5.9 Isoleucine Ile I nonpolar neutral 4.5
Leucine Leu L nonpolar neutral 3.8
Lysine Lys K polar positive −3.9
Methionine Met M nonpolar neutral 1.9
Phenylalanine Phe F nonpolar neutral 2.8 257, 206, 188 0.2, 9.3, 60.0 Proline Pro P nonpolar neutral −1.6
Serine Ser S polar neutral −0.8
Threonine Thr T polar neutral −0.7
Tryptophan Trp W nonpolar neutral −0.9 280, 219 5.6, 47.0 Tyrosine Tyr Y polar neutral −1.3 274, 222, 193 1.4, 8.0, 48.0 Valine Val V nonpolar neutral 4.2
*/