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com.hfg xml, html, svg, and bioinformatics utility library
package com.hfg.bio;
import java.util.ArrayList;
import java.util.Collection;
import java.util.Collections;
import java.util.Comparator;
import java.util.Map;
import java.util.Set;
import com.hfg.chem.Charge;
import com.hfg.chem.Element;
import com.hfg.chem.IonizableGroup;
import com.hfg.chem.Molecule;
import com.hfg.exception.UnmodifyableObjectException;
import com.hfg.util.CompareUtil;
import com.hfg.util.collection.OrderedSet;
import com.hfg.xml.XMLNode;
import com.hfg.xml.XMLTag;
import com.hfg.xml.XMLAttribute;
import com.hfg.util.StringUtil;
import com.hfg.util.collection.CollectionUtil;
//------------------------------------------------------------------------------
/**
Amino Acid. Estimated pKa values are from: Jack Kyte, "Structure in Protein Chemistry" (1995), Garland Publishing, Inc.
See Nomenclature and Symbolism for Amino Acids and Peptides.
@author J. Alex Taylor, hairyfatguy.com
*/
//------------------------------------------------------------------------------
// com.hfg XML/HTML Coding Library
//
// This library is free software; you can redistribute it and/or
// modify it under the terms of the GNU Lesser General Public
// License as published by the Free Software Foundation; either
// version 2.1 of the License, or (at your option) any later version.
//
// This library is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
// Lesser General Public License for more details.
//
// You should have received a copy of the GNU Lesser General Public
// License along with this library; if not, write to the Free Software
// Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
//
// J. Alex Taylor, President, Founder, CEO, COO, CFO, OOPS hairyfatguy.com
// [email protected]
//------------------------------------------------------------------------------
public class AminoAcid extends Molecule
{
// This declaration has to come before the public constants below.
private static Set sValues = new OrderedSet<>();
//##########################################################################
// PUBLIC FIELDS
//##########################################################################
public static final AminoAcid ALANINE = new AminoAcid("Alanine", "Ala", 'A', 100);
public static final AminoAcid ARGININE = new AminoAcid("Arginine", "Arg", 'R', 200);
public static final AminoAcid ASPARAGINE = new AminoAcid("Asparagine", "Asn", 'N', 300);
public static final AminoAcid ASPARTIC_ACID = new AminoAcid("Aspartic Acid", "Asp", 'D', 400);
public static final AminoAcid CYSTEINE = new AminoAcid("Cysteine", "Cys", 'C', 500);
public static final AminoAcid GLUTAMIC_ACID = new AminoAcid("Glutamic Acid", "Glu", 'E', 600);
public static final AminoAcid GLUTAMINE = new AminoAcid("Glutamine", "Gln", 'Q', 700);
public static final AminoAcid GLYCINE = new AminoAcid("Glycine", "Gly", 'G', 800);
public static final AminoAcid HISTIDINE = new AminoAcid("Histidine", "His", 'H', 900);
public static final AminoAcid ISOLEUCINE = new AminoAcid("Isoleucine", "Ile", 'I', 1000);
public static final AminoAcid LEUCINE = new AminoAcid("Leucine", "Leu", 'L', 1100);
public static final AminoAcid LYSINE = new AminoAcid("Lysine", "Lys", 'K', 1200);
public static final AminoAcid METHIONINE = new AminoAcid("Methionine", "Met", 'M', 1300);
public static final AminoAcid PHENYLALANINE = new AminoAcid("Phenylalanine", "Phe", 'F', 1400);
public static final AminoAcid PROLINE = new AminoAcid("Proline", "Pro", 'P', 1500);
public static final AminoAcid SERINE = new AminoAcid("Serine", "Ser", 'S', 1600);
public static final AminoAcid THREONIE = new AminoAcid("Threonine", "Thr", 'T', 1700);
public static final AminoAcid TRYPTOPHAN = new AminoAcid("Tryptophan", "Trp", 'W', 1800);
public static final AminoAcid TYROSINE = new AminoAcid("Tyrosine", "Tyr", 'Y', 1900);
public static final AminoAcid VALINE = new AminoAcid("Valine", "Val", 'V', 2000);
/** http://www.albany.edu/faculty/cs812/bio366/selenocysteine_ppt.pdf */
public static final AminoAcid SELENOCYSTEINE = new AminoAcid("Selenocysteine", "SeC", 'U');
public static final AminoAcid ASP_ASN_AVG = new AminoAcid("Asp/Asn avg", "Asx", 'B');
public static final AminoAcid GLU_GLN_AVG = new AminoAcid("Glu/Gln avg", "Glx", 'Z');
/** The NCBI has starting using 'J' to represent Ile/Leu ambiguity */
public static final AminoAcid ILE_LEU_AVG = new AminoAcid("Ile/Leu avg", "Ilx", 'J');
public static final AminoAcid UNDEFINED = new AminoAcid("Undefined", "Unk", 'X', 2100);
public static final AminoAcid STOP = new AminoAcid("Stop", "*", '*', 2200);
// D-amino acids
public static final AminoAcid D_ALANINE = new AminoAcid("D-Alanine", "DAL");
public static final AminoAcid D_ARGININE = new AminoAcid("D-Arginine", "DAR");
public static final AminoAcid D_ASPARAGINE = new AminoAcid("D-Asparagine", "DSG");
public static final AminoAcid D_ASPARTIC_ACID = new AminoAcid("D-Aspartic Acid", "DAS");
public static final AminoAcid D_CYSTEINE = new AminoAcid("D-Cysteine", "DCY");
public static final AminoAcid D_GLUTAMIC_ACID = new AminoAcid("D-Glutamic Acid", "DGL");
public static final AminoAcid D_GLUTAMINE = new AminoAcid("D-Glutamine", "DGN");
public static final AminoAcid D_HISTIDINE = new AminoAcid("D-Histidine", "DHI");
public static final AminoAcid D_ISOLEUCINE = new AminoAcid("D-Isoleucine", "DIL");
public static final AminoAcid D_LEUCINE = new AminoAcid("D-Leucine", "DLE");
public static final AminoAcid D_LYSINE = new AminoAcid("D-Lysine", "DLY");
public static final AminoAcid D_METHIONINE = new AminoAcid("D-Methionine", "MED");
public static final AminoAcid D_PHENYLALANINE = new AminoAcid("D-Phenylalanine", "DPN");
public static final AminoAcid D_PROLINE = new AminoAcid("D-Proline", "DPR");
public static final AminoAcid D_SERINE = new AminoAcid("D-Serine", "DSN");
public static final AminoAcid D_THREONIE = new AminoAcid("D-Threonine", "DTH");
public static final AminoAcid D_TRYPTOPHAN = new AminoAcid("D-Tryptophan", "DTR");
public static final AminoAcid D_TYROSINE = new AminoAcid("D-Tyrosine", "DTY");
public static final AminoAcid D_VALINE = new AminoAcid("D-Valine", "DVA");
public static final AminoAcid D_ISOVALINE = new AminoAcid("D-Isovaline", "DIV");
// Common modified amino acids
public static final AminoAcid ARG_N_METHYL = new AminoAcid("Arginine, N-methyl");
public static final AminoAcid ASP_HYDROXY = new AminoAcid("Aspartic acid, Hydroxy");
public static final AminoAcid CITRULLINE = new AminoAcid("Citrulline");
public static final AminoAcid CYS_ACETAMIDOMETHYL = new AminoAcid("Cysteine, Acetamidomethyl", "", 'c');
public static final AminoAcid CYS_AMINOETHYL = new AminoAcid("Cysteine, Aminoethyl", "", 'c');
public static final AminoAcid CYS_CARBAMIDOMETHYL = new AminoAcid("Cysteine, Carbamidomethyl", "CAC", 'c');
public static final AminoAcid CYS_CARBOXYMETHYL = new AminoAcid("Cysteine, Carboxymethyl", "CMC", 'c');
public static final AminoAcid CYS_PYRIDYLETHYL = new AminoAcid("Cysteine, Pyridylethyl", "", 'c');
public static final AminoAcid CYS_S_FARNESYL = new AminoAcid("Cysteine, S-farnesyl", "", 'c');
public static final AminoAcid CYS_S_PALMITYL = new AminoAcid("Cysteine, S-palmityl", "", 'c');
public static final AminoAcid CYS_S_HYDROXY = new AminoAcid("Cysteine, S-hydroxy", "CSO", 'c');
public static final AminoAcid CYS_S_DIOXIDE = new AminoAcid("Cysteine, S-dioxide", "CSW", 'c');
public static final AminoAcid CYS_S_PHOSPHO = new AminoAcid("Cysteine, S-phospho", "CSP", 'c');
public static final AminoAcid CYS_2_HYDROXYETHYL_THIOCYSTEINE = new AminoAcid("S,S-(2-Hydroxyethyl)Thiocysteine", "CME");
public static final AminoAcid CYS_SULFONIC_ACID = new AminoAcid("Cysteinesulfonic acid", "OCS");
public static final AminoAcid DEHYDROALANINE = new AminoAcid("Dehydroalanine");
public static final AminoAcid THREE_SULFINOALANINE = new AminoAcid("3-Sulfinoalanine", "CSD");
public static final AminoAcid HOMOSERINE = new AminoAcid("Homoserine");
public static final AminoAcid LYS_ACETYLATED = new AminoAcid("Lysine, Acetylated", "ALY");
public static final AminoAcid LYS_HYDROXY = new AminoAcid("Lysine, Hydroxy");
public static final AminoAcid LYS_N_METHYL = new AminoAcid("Lysine, N-methyl");
public static final AminoAcid LYS_N_DIMETHYL = new AminoAcid("Lysine, N-dimethyl", "MLY");
public static final AminoAcid LYS_N_TRIMETHYL = new AminoAcid("Lysine, N-trimethyl", "M3L");
public static final AminoAcid LYS_NZ_CARBOXYLIC_ACID = new AminoAcid("Lysine, NZ-carboxylic acid", "KCX");
public static final AminoAcid MET_SULFONE = new AminoAcid("Methionine Sulfone");
public static final AminoAcid MET_SULFOXIDE = new AminoAcid("Methionine Sulfoxide");
public static final AminoAcid MET_S_DIXOY = new AminoAcid("Methionine S-dioxy", "OMT");
public static final AminoAcid SELENOMETHIONINE = new AminoAcid("Selenomethionine", "MSE");
public static final AminoAcid NORVALINE = new AminoAcid("Norvaline", "NVA");
public static final AminoAcid NORLEUCINE = new AminoAcid("Norleucine", "NLE");
public static final AminoAcid ORNITHINE = new AminoAcid("Ornithine", "ORN");
public static final AminoAcid PRO_HYDROXY = new AminoAcid("Proline, Hydroxy", "HYP");
public static final AminoAcid SARCOSINE = new AminoAcid("Sarcosine", "SAR");
public static final AminoAcid SER_PHOSPHO = new AminoAcid("Serine, Phospho", "SEP");
public static final AminoAcid THR_PHOSPHO = new AminoAcid("Threonine, Phospho", "TPO");
public static final AminoAcid TYR_PHOSPHO = new AminoAcid("Tyrosine, Phospho", "PTR");
public static final AminoAcid TYR_O_SULFO = new AminoAcid("Tyrosine, O-sulfo", "TYS");
public static final AminoAcid ALPHA_AMINOBUTYRIC_ACID = new AminoAcid("Alpha-aminobutyric acid", "ABA");
public static final AminoAcid AMINO_MERCAPTO_BUTYRIC_ACID = new AminoAcid("2-Amino-4-mercapto-butyric acid", "HCS");
public static final AminoAcid ALPHA_AMINOISOBUTYRIC_ACID = new AminoAcid("Alpha-aminoisobutyric acid", "AIB");
public static final AminoAcid HIS_4_METHYL = new AminoAcid("4-Methyl-histidine", "HIC");
public static final AminoAcid LLP = new AminoAcid("(2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid", "LLP");
public static final AminoAcid ASN_N_METHYL = new AminoAcid("Asparagine, N-methyl", "MEN");
// Differing protonation states of histidine
public static final AminoAcid HISTIDINE_HID = new AminoAcid("Histidine neutral δ-protonated (HID)", "HID");
public static final AminoAcid HISTIDINE_HIE = new AminoAcid("Histidine neutral ε-protonated (HIE)", "HIE");
public static final AminoAcid HISTIDINE_HIP = new AminoAcid("Histidine protonated on both sidechain nitrogens (HIP)", "HIP");
public static final Comparator AA_ORDINAL_COMPARATOR = GLYCINE.new AAOrdinalComparator();
static
{
GLYCINE.addAtoms(Element.CARBON, 2)
.addAtoms(Element.HYDROGEN, 3)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
ALANINE.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 5)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
SERINE.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 5)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 2)
.lock()
.register();
PROLINE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
VALINE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
THREONIE.addAtoms(Element.CARBON, 4)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 2)
.lock()
.register();
CYSTEINE.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 5)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.addAtoms(Element.SULFUR, 1)
// .addSidechainKa(new IonizableGroup(5E-9, Charge.NEUTRAL)) // pKa 8.3
.addSidechainKa(new IonizableGroup(2.0E-9, Charge.NEUTRAL)) // pKa 8.7
.lock()
.register();
ISOLEUCINE.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 11)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
LEUCINE.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 11)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
ASPARAGINE.addAtoms(Element.CARBON, 4)
.addAtoms(Element.HYDROGEN, 6)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 2)
.lock()
.register();
ASPARTIC_ACID.addAtoms(Element.CARBON, 4)
.addAtoms(Element.HYDROGEN, 5)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 3)
// .addSidechainKa(new IonizableGroup(1.23E-4, Charge.NEUTRAL)) // pKa 3.9
.addSidechainKa(new IonizableGroup(1.0E-4, Charge.NEUTRAL)) // pKa 4.0
.lock()
.register();
GLUTAMINE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 8)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 2)
.lock()
.register();
LYSINE.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 12)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 1)
// .addSidechainKa(new IonizableGroup(1.62E-11, Charge.POSITIVE)) // pKa 10.8
.addSidechainKa(new IonizableGroup(3.2E-11, Charge.POSITIVE)) // pKa 10.5
.lock()
.register();
GLUTAMIC_ACID.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 3)
// .addSidechainKa(new IonizableGroup(5.62E-5, Charge.NEUTRAL)) // pKa 4.25
.addSidechainKa(new IonizableGroup(5.0E-5, Charge.NEUTRAL)) // pKa 4.3
.lock()
.register();
METHIONINE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
HISTIDINE.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 3)
.addAtoms(Element.OXYGEN, 1)
// .addSidechainKa(new IonizableGroup(3.16E-7, Charge.POSITIVE)) // pKa 6.5
.addSidechainKa(new IonizableGroup(4.0E-7, Charge.POSITIVE)) // pKa 6.4
.lock()
.register();
PHENYLALANINE.addAtoms(Element.CARBON, 9)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
ARGININE.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 12)
.addAtoms(Element.NITROGEN, 4)
.addAtoms(Element.OXYGEN, 1)
// .addSidechainKa(new IonizableGroup(3.16E-13, Charge.POSITIVE)) // pKa 12.5
.addSidechainKa(new IonizableGroup(1.0E-13, Charge.POSITIVE)) // pKa 13
.lock()
.register();
TYROSINE.addAtoms(Element.CARBON, 9)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 2)
// .addSidechainKa(new IonizableGroup(1.12E-11, Charge.NEUTRAL)) // pKa 10.95
.addSidechainKa(new IonizableGroup(1.6E-10, Charge.NEUTRAL)) // pKa 9.8
.lock()
.register();
TRYPTOPHAN.addAtoms(Element.CARBON, 11)
.addAtoms(Element.HYDROGEN, 10)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
SELENOCYSTEINE.addSidechainKa(new IonizableGroup(2.0E-6, Charge.NEUTRAL)) // pKa 5.7
.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 5)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.addAtoms(Element.SELENIUM, 1)
.lock()
.register();
ASP_ASN_AVG.addAtoms(Element.CARBON, 4)
.addAtoms(Element.HYDROGEN, 5.5f)
.addAtoms(Element.NITROGEN, 1.5f)
.addAtoms(Element.OXYGEN, 2.5f);
ASP_ASN_AVG.mIsApproximation = true;
ASP_ASN_AVG.lock()
.register();
GLU_GLN_AVG.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 7.5f)
.addAtoms(Element.NITROGEN, 1.5f)
.addAtoms(Element.OXYGEN, 2.5f);
GLU_GLN_AVG.mIsApproximation = true;
GLU_GLN_AVG.lock()
.register();
ILE_LEU_AVG.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 11)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
UNDEFINED.lock()
.register();
STOP.lock()
.register();
// D-amino acids
D_ALANINE.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 5)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
D_SERINE.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 5)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 2)
.lock()
.register();
D_PROLINE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
D_VALINE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
D_ISOVALINE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
D_THREONIE.addAtoms(Element.CARBON, 4)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 2)
.lock()
.register();
D_CYSTEINE.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 5)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.addAtoms(Element.SULFUR, 1)
.addSidechainKa(new IonizableGroup(2.0E-9, Charge.NEUTRAL)) // pKa 8.7
.lock()
.register();
D_ISOLEUCINE.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 11)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
D_LEUCINE.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 11)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
D_ASPARAGINE.addAtoms(Element.CARBON, 4)
.addAtoms(Element.HYDROGEN, 6)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 2)
.lock()
.register();
D_ASPARTIC_ACID.addAtoms(Element.CARBON, 4)
.addAtoms(Element.HYDROGEN, 5)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 3)
.addSidechainKa(new IonizableGroup(1.0E-4, Charge.NEUTRAL)) // pKa 4.0
.lock()
.register();
D_GLUTAMINE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 8)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 2)
.lock()
.register();
D_LYSINE.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 12)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 1)
.addSidechainKa(new IonizableGroup(3.2E-11, Charge.POSITIVE)) // pKa 10.5
.lock()
.register();
D_GLUTAMIC_ACID.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 3)
.addSidechainKa(new IonizableGroup(5.0E-5, Charge.NEUTRAL)) // pKa 4.3
.lock()
.register();
D_METHIONINE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
D_HISTIDINE.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 3)
.addAtoms(Element.OXYGEN, 1)
.addSidechainKa(new IonizableGroup(4.0E-7, Charge.POSITIVE)) // pKa 6.4
.lock()
.register();
D_PHENYLALANINE.addAtoms(Element.CARBON, 9)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
D_ARGININE.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 12)
.addAtoms(Element.NITROGEN, 4)
.addAtoms(Element.OXYGEN, 1)
.addSidechainKa(new IonizableGroup(1.0E-13, Charge.POSITIVE)) // pKa 13
.lock()
.register();
D_TYROSINE.addAtoms(Element.CARBON, 9)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 2)
.addSidechainKa(new IonizableGroup(1.6E-10, Charge.NEUTRAL)) // pKa 9.8
.lock()
.register();
D_TRYPTOPHAN.addAtoms(Element.CARBON, 11)
.addAtoms(Element.HYDROGEN, 10)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
ARG_N_METHYL.addAtoms(Element.CARBON, 7)
.addAtoms(Element.HYDROGEN, 14)
.addAtoms(Element.NITROGEN, 4)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
ASP_HYDROXY.addAtoms(Element.CARBON, 4)
.addAtoms(Element.HYDROGEN, 5)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 4)
.lock()
.register();
CITRULLINE.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 11)
.addAtoms(Element.NITROGEN, 3)
.addAtoms(Element.OXYGEN, 2)
.lock()
.register();
CYS_ACETAMIDOMETHYL.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 10)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 2)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
CYS_AMINOETHYL.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 10)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 1)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
CYS_CARBAMIDOMETHYL.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 8)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 2)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
CYS_CARBOXYMETHYL.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 3)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
CYS_PYRIDYLETHYL.addAtoms(Element.CARBON, 10)
.addAtoms(Element.HYDROGEN, 12)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 1)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
CYS_S_FARNESYL.addAtoms(Element.CARBON, 18)
.addAtoms(Element.HYDROGEN, 29)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
CYS_S_PALMITYL.addAtoms(Element.CARBON, 19)
.addAtoms(Element.HYDROGEN, 35)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 2)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
DEHYDROALANINE.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 3)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
HOMOSERINE.addAtoms(Element.CARBON, 4)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 2)
.lock()
.register();
LYS_ACETYLATED.addAtoms(Element.CARBON, 8)
.addAtoms(Element.HYDROGEN, 14)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 2)
.lock()
.register();
LYS_HYDROXY.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 12)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 2)
.lock()
.register();
LYS_N_METHYL.addAtoms(Element.CARBON, 7)
.addAtoms(Element.HYDROGEN, 14)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
LYS_N_DIMETHYL.addAtoms(Element.CARBON, 8)
.addAtoms(Element.HYDROGEN, 15)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
LYS_N_TRIMETHYL.addAtoms(Element.CARBON, 9)
.addAtoms(Element.HYDROGEN, 18)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
MET_SULFONE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 3)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
MET_SULFOXIDE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 2)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
MET_S_DIXOY.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 3)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
SELENOMETHIONINE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.addAtoms(Element.SELENIUM, 1)
.lock()
.register();
NORVALINE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
NORLEUCINE.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 11)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
ORNITHINE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 10)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
PRO_HYDROXY.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 2)
.lock()
.register();
SARCOSINE.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
SER_PHOSPHO.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 6)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 5)
.addAtoms(Element.PHOSPHOROUS, 1)
.lock()
.register();
THR_PHOSPHO.addAtoms(Element.CARBON, 4)
.addAtoms(Element.HYDROGEN, 8)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 5)
.addAtoms(Element.PHOSPHOROUS, 1)
.lock()
.register();
TYR_PHOSPHO.addAtoms(Element.CARBON, 9)
.addAtoms(Element.HYDROGEN, 10)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 5)
.addAtoms(Element.PHOSPHOROUS, 1)
.lock()
.register();
ALPHA_AMINOBUTYRIC_ACID.addAtoms(Element.CARBON, 4)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
CYS_S_HYDROXY.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 5)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 2)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
CYS_S_DIOXIDE.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 5)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 3)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
CYS_SULFONIC_ACID.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 5)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 4)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
CYS_S_PHOSPHO.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 6)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 4)
.addAtoms(Element.SULFUR, 1)
.addAtoms(Element.PHOSPHOROUS, 1)
.lock()
.register();
CYS_2_HYDROXYETHYL_THIOCYSTEINE.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 2)
.addAtoms(Element.SULFUR, 2)
.lock()
.register();
THREE_SULFINOALANINE.addAtoms(Element.CARBON, 3)
.addAtoms(Element.HYDROGEN, 5)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 3)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
AMINO_MERCAPTO_BUTYRIC_ACID.addAtoms(Element.CARBON, 4)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
ALPHA_AMINOISOBUTYRIC_ACID.addAtoms(Element.CARBON, 4)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
HIS_4_METHYL.addAtoms(Element.CARBON, 7)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 3)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
LYS_NZ_CARBOXYLIC_ACID.addAtoms(Element.CARBON, 7)
.addAtoms(Element.HYDROGEN, 12)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 3)
.lock()
.register();
LLP.addAtoms(Element.CARBON, 14)
.addAtoms(Element.HYDROGEN, 20)
.addAtoms(Element.NITROGEN, 3)
.addAtoms(Element.OXYGEN, 6)
.addAtoms(Element.PHOSPHOROUS, 1)
.lock()
.register();
TYR_O_SULFO.addAtoms(Element.CARBON, 9)
.addAtoms(Element.HYDROGEN, 9)
.addAtoms(Element.NITROGEN, 1)
.addAtoms(Element.OXYGEN, 5)
.addAtoms(Element.SULFUR, 1)
.lock()
.register();
ASN_N_METHYL.addAtoms(Element.CARBON, 5)
.addAtoms(Element.HYDROGEN, 8)
.addAtoms(Element.NITROGEN, 2)
.addAtoms(Element.OXYGEN, 2)
.lock()
.register();
// Differing protonation states of histidine
HISTIDINE_HID.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 3)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
HISTIDINE_HIE.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 7)
.addAtoms(Element.NITROGEN, 3)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
HISTIDINE_HIP.addAtoms(Element.CARBON, 6)
.addAtoms(Element.HYDROGEN, 8)
.addAtoms(Element.NITROGEN, 3)
.addAtoms(Element.OXYGEN, 1)
.lock()
.register();
}
//##########################################################################
// PRIVATE FIELDS
//##########################################################################
private String m3LetterCode;
private Character m1LetterCode;
private Collection mSidechainKas;
private boolean mIsApproximation;
private int mOrdinal = sDefaultOrdinal;
private static int sDefaultOrdinal = 100000;
//##########################################################################
// CONSTRUCTORS
//##########################################################################
//--------------------------------------------------------------------------
public AminoAcid(String inName)
{
super(inName);
}
//--------------------------------------------------------------------------
public AminoAcid(String inName, String in3LetterCode)
{
this(inName, in3LetterCode, null, sDefaultOrdinal);
}
//--------------------------------------------------------------------------
public AminoAcid(String inName, String in3LetterCode, char in1LetterCode)
{
this(inName, in3LetterCode, in1LetterCode, sDefaultOrdinal);
}
//--------------------------------------------------------------------------
private AminoAcid(String inName, String in3LetterCode, Character in1LetterCode, int inOrdinal)
{
super(inName);
m3LetterCode = in3LetterCode;
m1LetterCode = in1LetterCode;
mOrdinal = inOrdinal;
}
//--------------------------------------------------------------------------
public AminoAcid(String inName, Map inElementalComposition)
{
super(inName, inElementalComposition);
}
//--------------------------------------------------------------------------
public AminoAcid(XMLNode inXML)
{
super(inXML.getAttributeValue(HfgBioXML.NAME_ATT));
if (! inXML.getTagName().equals(HfgBioXML.AA_TAG))
{
throw new RuntimeException("Cannot construct an " + this.getClass().getSimpleName() + " from a " + inXML.getTagName() + " tag!");
}
XMLNode sidechainKasTag = inXML.getOptionalSubtagByName(HfgBioXML.SIDECHAIN_KAS_TAG);
if (sidechainKasTag != null)
{
for (XMLNode subtag : sidechainKasTag.getXMLNodeSubtags())
{
addSidechainKa(new IonizableGroup(subtag));
}
}
if (inXML.hasAttribute(HfgBioXML.IS_APPROX_ATT))
{
if (inXML.getAttributeValue(HfgBioXML.IS_APPROX_ATT).equalsIgnoreCase("true"))
{
mIsApproximation = true;
}
}
m3LetterCode = inXML.getAttributeValue(HfgBioXML.THREE_LTR_CODE_ATT);
if (inXML.hasAttribute(HfgBioXML.ONE_LTR_CODE_ATT))
{
m1LetterCode = inXML.getAttributeValue(HfgBioXML.ONE_LTR_CODE_ATT).charAt(0);
}
XMLNode compTag = inXML.getOptionalSubtagByName(HfgBioXML.ELEMENTAL_COMP_TAG);
if (compTag != null)
{
for (XMLAttribute attr : compTag.getAttributes())
{
addAtoms(Element.valueOf(attr.getName()), Float.parseFloat(attr.getValue()));
}
}
// Set the ordinal value (isn't included in the XML)
for (AminoAcid aa : sValues)
{
if (aa.name().equals(name()))
{
mOrdinal = aa.mOrdinal;
break;
}
}
}
//##########################################################################
// PUBLIC METHODS
//##########################################################################
//--------------------------------------------------------------------------
/**
Puts the AminoAcid into the Set of unique AminoAcids returned by AminoAcid.values().
*/
public void register()
{
if (! isLocked())
{
throw new RuntimeException("Only locked AminoAcids can be added to the values list!");
}
sValues.add(this);
}
//--------------------------------------------------------------------------
@Override
public AminoAcid addAtoms(Element inElement, int inNum)
{
return (AminoAcid) super.addAtoms(inElement, inNum);
}
//--------------------------------------------------------------------------
@Override
public AminoAcid lock()
{
return (AminoAcid) super.lock();
}
//--------------------------------------------------------------------------
@Override
public String toString()
{
return m1LetterCode != null ? m1LetterCode + "" : name();
}
//--------------------------------------------------------------------------
/**
Returns an unlocked copy of the AminoAcid.
@return an unlocked copy of this AminoAcid
*/
@Override
public AminoAcid clone()
{
AminoAcid copy = (AminoAcid) super.clone();
if (mSidechainKas != null)
{
copy.mSidechainKas = new ArrayList<>(mSidechainKas);
}
return copy;
}
/*
//--------------------------------------------------------------------------
@Override
public int hashCode()
{
int hashcode = mMatter.hashCode();
if (mName != null)
{
hashcode = hashcode + 31 * mName.hashCode();
}
return hashcode;
}
*/
//--------------------------------------------------------------------------
@Override
public boolean equals(Object inObj)
{
boolean result = false;
if (inObj != null
&& inObj instanceof AminoAcid)
{
result = (0 == compareTo(inObj));
}
return result;
}
//--------------------------------------------------------------------------
public int compareTo(Object inObj)
{
int result = -1;
if (inObj != null)
{
if (inObj instanceof AminoAcid)
{
AminoAcid aa2 = (AminoAcid) inObj;
result = CompareUtil.compare(mOrdinal, aa2.mOrdinal);
if (0 == result)
{
result = super.compareTo(inObj);
}
}
else
{
result = CompareUtil.compare(hashCode(), inObj.hashCode());
}
}
return result;
}
//--------------------------------------------------------------------------
/**
Returns the AminoAcid whose name or 3-letter code matches the specified String.
(1-letter codes aren't specific enough.)
@param inString the name or 3-letter code for the AminoAcid to retrieve
@return the AminoAcid whose name or 3-letter code matches the specified String
*/
public static AminoAcid valueOf(String inString)
{
AminoAcid value = null;
if (StringUtil.isSet(inString))
{
for (AminoAcid aa : sValues)
{
if (aa.name().equalsIgnoreCase(inString)
|| inString.equalsIgnoreCase(aa.getThreeLetterCode())) // 1-letter code isn't specific enough
{
value = aa;
break;
}
}
}
return value;
}
//--------------------------------------------------------------------------
public static AminoAcid[] values()
{
return sValues.toArray(new AminoAcid[sValues.size()]);
}
//--------------------------------------------------------------------------
public AminoAcid addSidechainKa(IonizableGroup inValue)
{
if (isLocked()) throw new UnmodifyableObjectException(name() + " is locked and cannot be modified!");
if (null == mSidechainKas)
{
mSidechainKas = new ArrayList<>();
}
mSidechainKas.add(inValue);
return this;
}
//--------------------------------------------------------------------------
/**
Sets the sidechain Ka's.
@param inKas IonizableGroups present on the AminoAcid's sidechain
*/
public void setSidechainKas(Collection inKas)
{
if (isLocked()) throw new UnmodifyableObjectException(name() + " is locked and cannot be modified!");
mSidechainKas = inKas;
}
//--------------------------------------------------------------------------
/**
Returns any defined sidechain Ka's.
@return sidechain IonizableGroups
*/
public Collection getSidechainKas()
{
return (mSidechainKas != null ? Collections.unmodifiableCollection(mSidechainKas) : null);
}
//--------------------------------------------------------------------------
public AminoAcid setThreeLetterCode(String inValue)
{
if (isLocked()) throw new UnmodifyableObjectException(name() + " is locked and cannot be modified!");
m3LetterCode = inValue;
return this;
}
//--------------------------------------------------------------------------
public String getThreeLetterCode()
{
return m3LetterCode;
}
//--------------------------------------------------------------------------
public AminoAcid setOneLetterCode(Character inValue)
{
if (isLocked()) throw new UnmodifyableObjectException(name() + " is locked and cannot be modified!");
m1LetterCode = inValue;
return this;
}
//--------------------------------------------------------------------------
public Character getOneLetterCode()
{
return m1LetterCode;
}
//--------------------------------------------------------------------------
/**
Some of the defined amino acids are an average of other amino acids. Use of
these renders the calculated properties as approximations.
@return whether or not the AminoAcid is an average of other amino acids
*/
public boolean isApproximation()
{
return mIsApproximation;
}
//--------------------------------------------------------------------------
@Override
public XMLNode toXMLNode()
{
XMLNode node = super.toXMLNode();
node.setTagName(HfgBioXML.AA_TAG);
if (CollectionUtil.hasValues(mSidechainKas))
{
XMLNode kasTag = new XMLTag(HfgBioXML.SIDECHAIN_KAS_TAG);
node.addSubtag(kasTag);
for (IonizableGroup grp : mSidechainKas)
{
kasTag.addSubtag(grp.toXMLNode());
}
}
if (mIsApproximation) node.setAttribute(HfgBioXML.IS_APPROX_ATT, "true");
if (StringUtil.isSet(m3LetterCode)) node.setAttribute(HfgBioXML.THREE_LTR_CODE_ATT, m3LetterCode);
if (m1LetterCode != null) node.setAttribute(HfgBioXML.ONE_LTR_CODE_ATT, m1LetterCode);
return node;
}
private class AAOrdinalComparator implements Comparator
{
//-----------------------------------------------------------------------
@Override
public int compare(AminoAcid inObj1, AminoAcid inObj2)
{
return CompareUtil.compare(inObj1.mOrdinal, inObj2.mOrdinal);
}
}
}