Package org.jmol.dssx
Class DSSP
java.lang.Object
org.jmol.dssx.DSSP
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Field Summary
FieldsModifier and TypeFieldDescriptionprivate int
private BioPolymer[]
private javajs.util.Lst<Bridge>
private javajs.util.Lst<Bridge>
private javajs.util.BS
private javajs.util.BS[]
private boolean
private boolean
private boolean
private char[][]
private boolean
private int[][]
private javajs.util.Lst<Bond>
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionprivate void
calculateDssp
(Object[] objBioPolymers, int bioPolymerCount, Object objVHBonds, boolean doReport, boolean dsspIgnoreHydrogens, boolean setStructure, int version) private boolean
checkBridge
(Bridge bridge, boolean isAntiparallel, int n1, int n2) check to see if another bridge exists offset by n1 and n2 from the two ends of a bridgeprivate void
checkBulge
(Bridge bridge, boolean isAntiparallel, int dir) private void
createLadders
(javajs.util.Lst<Bridge> bridges, boolean isAntiparallel) "ladder =: one or more consecutive bridges of identical type" (p.private String
dumpSummary
(AminoPolymer ap, char[] labels) private String
dumpTags
(AminoPolymer ap, String lines, javajs.util.BS bsBad, int mode) private String
findHelixes
(int iPolymer, int[][][] min) (p.private String
findHelixes2
(int mmtfType, int iPolymer, int pitch, int[][][] min, STR subtype, int type, javajs.util.BS bsTurn, boolean isFirst) private Bridge
getBridge
(int[][][][] min, int p1, int a, int p2, int b, javajs.util.Lst<Bridge> bridges, Atom atom1, Atom atom2, AminoPolymer ap1, AminoPolymer ap2, Map<String, Boolean> htTemp, boolean isAntiparallel) private void
getBridges
(int[][][][] min) (p.private int[][][][]
(p.private void
"sheet =: a set of one or more ladders connected by shared residues" (p.private int[]
isHbonded
(int indexDonor, int indexAcceptor, int pDonor, int pAcceptor, int[][][][] min) private void
setTag
(char[] tags, javajs.util.BS bs, char ch)
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Field Details
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bioPolymers
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vHBonds
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done
private javajs.util.BS[] done -
doReport
private boolean doReport -
dsspIgnoreHydrogens
private boolean dsspIgnoreHydrogens -
setStructure
private boolean setStructure -
labels
private char[][] labels -
bsBad
private javajs.util.BS bsBad -
bioPolymerCount
private int bioPolymerCount -
htBridges
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htLadders
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bridgesA
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bridgesP
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isDSSP2
private boolean isDSSP2 -
sheetOffsets
private int[][] sheetOffsets
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Constructor Details
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DSSP
public DSSP()
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Method Details
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calculateDssp
public String calculateDssp(Object[] objBioPolymers, int bioPolymerCount, Object objVHBonds, boolean doReport, boolean dsspIgnoreHydrogens, boolean setStructure, int version) - Parameters:
objBioPolymers
-bioPolymerCount
-objVHBonds
-doReport
-dsspIgnoreHydrogens
-setStructure
-version
- can be 2.0 to reverse order of helix calculation and emphasize pi-helices- Returns:
- helix-5, helix-4, helix-3, and SUMMARY lines
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getDualHydrogenBondArray
private int[][][][] getDualHydrogenBondArray()(p. 2579): Hydrogen bonds in proteins have little wave-function overlap and are well described by an electromodel: E = q1q2(1/r(ON) + 1/r(CH) - 1/r(OH) - 1/r(CN)) * f with q1 = 0.42e and q2 = 0.20e, e being the unit electron charge and r(AB) the interatomic distance from A to B. In chemical units, r is in angstroms, the dimensional factor f = 332, and E is in kcal/mol. We ... assign an H bond between C=O of residue i and N-H of residue j if E is less than the cutoff, i.e., "Hbond(i,j) =: [E < -0.5 kcal/mol]."- Returns:
- array of dual-minmum NH-->O=C H bonds
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getBridges
private void getBridges(int[][][][] min) (p. 2581): Two nonoverlapping stretches of three residues each, i-1,i,i+1 and j-1,j,j+1, form either a parallel or antiparallel bridge, depending on which of two basic patterns (Fig. 2) is matched. We assign a bridge between residues i and j if there are two H bonds characteristic of beta-structure; in particular: Parallel Bridge(i,j) =: [Hbond(i-1,j) and Hbond(j,i+1)] or [Hbond(j-1,i) and Hbond(i,j+1)] Antiparallel Bridge(i,j) =: [Hbond(i,j) and Hbond(j,i)] or [Hbond(i-1,j+1) and Hbond(j-1,i+1)]- Parameters:
min
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getBridge
private Bridge getBridge(int[][][][] min, int p1, int a, int p2, int b, javajs.util.Lst<Bridge> bridges, Atom atom1, Atom atom2, AminoPolymer ap1, AminoPolymer ap2, Map<String, Boolean> htTemp, boolean isAntiparallel) -
addHbond
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getSheetStructures
private void getSheetStructures()"sheet =: a set of one or more ladders connected by shared residues" (p. 2582) -
createLadders
"ladder =: one or more consecutive bridges of identical type" (p. 2582) "For beta structures, we define explicitly: a bulge-linked ladder consists of two (perfect) ladder or bridges of the same type connected by at most one extra residue on one strand and at most four extra resideus on the other strand.... all residues in bulge-linked ladders are marked "E," including the extra residues." (p. 2585)- Parameters:
bridges
-isAntiparallel
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checkBridge
check to see if another bridge exists offset by n1 and n2 from the two ends of a bridge- Parameters:
bridge
-isAntiparallel
-n1
-n2
-- Returns:
- TRUE if bridge is part of a ladder
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checkBulge
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dumpSummary
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dumpTags
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isHbonded
private int[] isHbonded(int indexDonor, int indexAcceptor, int pDonor, int pAcceptor, int[][][][] min) -
findHelixes
(p. 2581): A basic turn pattern (Fig. 2) is a single H bond of type (i,i+n). We assign an n-turn at residue i if there is an H bond from CO(i) to NH(i+n).... When the pattern is found, the ends of the H bond are indicated using ">" at i and "<" at i+n...; the residues bracketed by the H bond are noted "3," "4," or "5" unless they are also end points of other H bonds. Coincidence of ">" and "<" at one residue is indicated by "X." ... Residues bracketed by the hydrogen bond are marked "T," unless they are part of an n-helix (defined below). (p. 2582): A minimal helix is defined by two consecutive n-turns.... Longer helices are defined as overlaps of minimal helices.... Residues bracketed by H bonds are labeled G, H, I.... Long helices can deviate from regularity in that not all possible H bonds are formed. This possibility is implicit in the above helix definition.- Parameters:
min
-iPolymer
-- Returns:
- string label
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findHelixes2
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setTag
private void setTag(char[] tags, javajs.util.BS bs, char ch)
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