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issue-107 accepting long chain & ligand names, exit code handling & ref test output. Fixes on molfile plugin for cif reading
This commit is contained in:
pschmidtke
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data/sample/1orc.cif
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@@ -1,877 +0,0 @@
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HEADER GENE REGULATING PROTEIN 30-OCT-95 1ORC
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||||
TITLE CRO REPRESSOR INSERTION MUTANT K56-[DGEVK]
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||||
COMPND MOL_ID: 1;
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||||
COMPND 2 MOLECULE: CRO REPRESSOR INSERTION MUTANT K56-[DGEVK];
|
||||
COMPND 3 CHAIN: A;
|
||||
COMPND 4 ENGINEERED: YES;
|
||||
COMPND 5 MUTATION: YES;
|
||||
COMPND 6 OTHER_DETAILS: RESULTS IN A 71-RESIDUE STABLE "MONOMER"
|
||||
COMPND 7 MUTANT
|
||||
SOURCE MOL_ID: 1;
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||||
SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTERIA PHAGE LAMBDA;
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||||
SOURCE 3 ORGANISM_TAXID: 10710;
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||||
SOURCE 4 GENE: CRO MUTANT K56-[DGEVK];
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SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
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||||
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
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||||
SOURCE 7 EXPRESSION_SYSTEM_GENE: CRO MUTANT K56-[DGEVK]
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||||
KEYWDS GENE REGULATING PROTEIN
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||||
EXPDTA X-RAY DIFFRACTION
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AUTHOR R.A.ALBRIGHT,M.C.MOSSING,B.W.MATTHEWS
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||||
REVDAT 2 24-FEB-09 1ORC 1 VERSN
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||||
REVDAT 1 23-DEC-96 1ORC 0
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||||
JRNL AUTH R.A.ALBRIGHT,M.C.MOSSING,B.W.MATTHEWS
|
||||
JRNL TITL HIGH-RESOLUTION STRUCTURE OF AN ENGINEERED CRO
|
||||
JRNL TITL 2 MONOMER SHOWS CHANGES IN CONFORMATION RELATIVE TO
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||||
JRNL TITL 3 THE NATIVE DIMER.
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||||
JRNL REF BIOCHEMISTRY V. 35 735 1996
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||||
JRNL REFN ISSN 0006-2960
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JRNL PMID 8547253
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JRNL DOI 10.1021/BI951958N
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REMARK 1
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||||
REMARK 1 REFERENCE 1
|
||||
REMARK 1 AUTH M.C.MOSSING,R.T.SAUER
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REMARK 1 TITL STABLE, MONOMERIC VARIANTS OF LAMBDA CRO OBTAINED
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REMARK 1 TITL 2 BY INSERTION OF A DESIGNED BETA-HAIRPIN SEQUENCE
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REMARK 1 REF SCIENCE V. 250 1712 1990
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REMARK 1 REFN ISSN 0036-8075
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REMARK 2
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||||
REMARK 2 RESOLUTION. 1.54 ANGSTROMS.
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REMARK 3
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||||
REMARK 3 REFINEMENT.
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REMARK 3 PROGRAM : TNT
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REMARK 3 AUTHORS : TRONRUD,TEN EYCK,MATTHEWS
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REMARK 3
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||||
REMARK 3 DATA USED IN REFINEMENT.
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REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.54
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REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.00
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REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000
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REMARK 3 COMPLETENESS FOR RANGE (%) : NULL
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||||
REMARK 3 NUMBER OF REFLECTIONS : 9834
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REMARK 3
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REMARK 3 USING DATA ABOVE SIGMA CUTOFF.
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REMARK 3 CROSS-VALIDATION METHOD : NULL
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REMARK 3 FREE R VALUE TEST SET SELECTION : NULL
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REMARK 3 R VALUE (WORKING + TEST SET) : NULL
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REMARK 3 R VALUE (WORKING SET) : 0.178
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REMARK 3 FREE R VALUE : NULL
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REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL
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REMARK 3 FREE R VALUE TEST SET COUNT : NULL
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REMARK 3
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REMARK 3 USING ALL DATA, NO SIGMA CUTOFF.
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REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL
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REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.1780
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REMARK 3 FREE R VALUE (NO CUTOFF) : NULL
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REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL
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||||
REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL
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||||
REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 9834
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REMARK 3
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REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
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REMARK 3 PROTEIN ATOMS : 500
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||||
REMARK 3 NUCLEIC ACID ATOMS : 0
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||||
REMARK 3 HETEROGEN ATOMS : 0
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||||
REMARK 3 SOLVENT ATOMS : 59
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||||
REMARK 3
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||||
REMARK 3 WILSON B VALUE (FROM FCALC, A**2) : NULL
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||||
REMARK 3
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||||
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT
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||||
REMARK 3 BOND LENGTHS (A) : 0.015 ; NULL ; NULL
|
||||
REMARK 3 BOND ANGLES (DEGREES) : 2.300 ; NULL ; NULL
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||||
REMARK 3 TORSION ANGLES (DEGREES) : NULL ; NULL ; NULL
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||||
REMARK 3 PSEUDOROTATION ANGLES (DEGREES) : NULL ; NULL ; NULL
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REMARK 3 TRIGONAL CARBON PLANES (A) : NULL ; NULL ; NULL
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||||
REMARK 3 GENERAL PLANES (A) : NULL ; NULL ; NULL
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||||
REMARK 3 ISOTROPIC THERMAL FACTORS (A**2) : NULL ; NULL ; NULL
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||||
REMARK 3 NON-BONDED CONTACTS (A) : NULL ; NULL ; NULL
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REMARK 3
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||||
REMARK 3 INCORRECT CHIRAL-CENTERS (COUNT) : NULL
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REMARK 3
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REMARK 3 BULK SOLVENT MODELING.
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REMARK 3 METHOD USED : NULL
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REMARK 3 KSOL : NULL
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REMARK 3 BSOL : NULL
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REMARK 3
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REMARK 3 RESTRAINT LIBRARIES.
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REMARK 3 STEREOCHEMISTRY : NULL
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||||
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS : NULL
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||||
REMARK 3
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REMARK 3 OTHER REFINEMENT REMARKS: BOTH TERMINI OF CRO K56-[DGEVK]ARE
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REMARK 3 DISORDERED. RESIDUES 1, 2, 62, 63, 64, 65, AND 66 HAVE NO
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REMARK 3 INTERPRETABLE DENSITY AND ARE NOT INCLUDED IN THE MODEL.
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REMARK 3 RESIDUES 3 AND 61 EXTEN AWAY FROM THE GLOBULAR PORTION OF THE
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REMARK 3 MOLECULE AND ARE MOST PROBABLY IN MULTIPLE CONFORMATIONS. THE
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REMARK 3 GLOBULAR PORTION OF THE MOLECULE (RESIDUES 4 - 59) IS
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REMARK 3 EXCEPTIONALLY WELL-DEFINED IN THE DENSITY.
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REMARK 4
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||||
REMARK 4 1ORC COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
|
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REMARK 100
|
||||
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
|
||||
REMARK 200
|
||||
REMARK 200 EXPERIMENTAL DETAILS
|
||||
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
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REMARK 200 DATE OF DATA COLLECTION : 26-SEP-93
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REMARK 200 TEMPERATURE (KELVIN) : NULL
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||||
REMARK 200 PH : NULL
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||||
REMARK 200 NUMBER OF CRYSTALS USED : NULL
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||||
REMARK 200
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||||
REMARK 200 SYNCHROTRON (Y/N) : N
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||||
REMARK 200 RADIATION SOURCE : NULL
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||||
REMARK 200 BEAMLINE : NULL
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||||
REMARK 200 X-RAY GENERATOR MODEL : NULL
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||||
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
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||||
REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418
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REMARK 200 MONOCHROMATOR : NULL
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REMARK 200 OPTICS : NULL
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||||
REMARK 200
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||||
REMARK 200 DETECTOR TYPE : AREA DETECTOR
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REMARK 200 DETECTOR MANUFACTURER : XUONG-HAMLIN MULTIWIRE
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||||
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : SDMS
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REMARK 200 DATA SCALING SOFTWARE : NULL
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REMARK 200
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REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 9834
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REMARK 200 RESOLUTION RANGE HIGH (A) : NULL
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||||
REMARK 200 RESOLUTION RANGE LOW (A) : NULL
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||||
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000
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REMARK 200
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REMARK 200 OVERALL.
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REMARK 200 COMPLETENESS FOR RANGE (%) : 95.8
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REMARK 200 DATA REDUNDANCY : 4.600
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REMARK 200 R MERGE (I) : 0.02900
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||||
REMARK 200 R SYM (I) : NULL
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REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL
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||||
REMARK 200
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REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
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REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
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||||
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
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||||
REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
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||||
REMARK 200 DATA REDUNDANCY IN SHELL : NULL
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||||
REMARK 200 R MERGE FOR SHELL (I) : NULL
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||||
REMARK 200 R SYM FOR SHELL (I) : NULL
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||||
REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
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||||
REMARK 200
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||||
REMARK 200 DIFFRACTION PROTOCOL: NULL
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||||
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL
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||||
REMARK 200 SOFTWARE USED: NULL
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||||
REMARK 200 STARTING MODEL: NULL
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||||
REMARK 200
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||||
REMARK 200 REMARK: NULL
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||||
REMARK 280
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||||
REMARK 280 CRYSTAL
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REMARK 280 SOLVENT CONTENT, VS (%): 40.87
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REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.08
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REMARK 280
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REMARK 280 CRYSTALLIZATION CONDITIONS: NULL
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||||
REMARK 290
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||||
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
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REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
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||||
REMARK 290
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||||
REMARK 290 SYMOP SYMMETRY
|
||||
REMARK 290 NNNMMM OPERATOR
|
||||
REMARK 290 1555 X,Y,Z
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||||
REMARK 290 2555 -X+1/2,-Y,Z+1/2
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||||
REMARK 290 3555 -X,Y+1/2,-Z+1/2
|
||||
REMARK 290 4555 X+1/2,-Y+1/2,-Z
|
||||
REMARK 290
|
||||
REMARK 290 WHERE NNN -> OPERATOR NUMBER
|
||||
REMARK 290 MMM -> TRANSLATION VECTOR
|
||||
REMARK 290
|
||||
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
|
||||
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
|
||||
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
|
||||
REMARK 290 RELATED MOLECULES.
|
||||
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
|
||||
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
|
||||
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
|
||||
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 17.38500
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||||
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
|
||||
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 24.15500
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||||
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
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||||
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 19.58500
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||||
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 24.15500
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||||
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 17.38500
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||||
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 19.58500
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||||
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
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||||
REMARK 290
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||||
REMARK 290 REMARK: NULL
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||||
REMARK 300
|
||||
REMARK 300 BIOMOLECULE: 1
|
||||
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
|
||||
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
|
||||
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
|
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REMARK 300 BURIED SURFACE AREA.
|
||||
REMARK 350
|
||||
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
|
||||
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
|
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REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
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REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
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REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
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REMARK 350
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REMARK 350 BIOMOLECULE: 1
|
||||
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
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||||
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
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REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
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REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
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REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
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REMARK 465
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REMARK 465 MISSING RESIDUES
|
||||
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
|
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REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
|
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REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
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||||
REMARK 465
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REMARK 465 M RES C SSSEQI
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||||
REMARK 465 MET A 1
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REMARK 465 GLU A 2
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REMARK 465 LYS A 62
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REMARK 465 LYS A 63
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||||
REMARK 465 THR A 64
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||||
REMARK 465 THR A 65
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REMARK 465 ALA A 66
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||||
REMARK 470
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REMARK 470 MISSING ATOM
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||||
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER;
|
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REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
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REMARK 470 I=INSERTION CODE):
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REMARK 470 M RES CSSEQI ATOMS
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||||
REMARK 470 LYS A 21 CG CD CE NZ
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||||
REMARK 500
|
||||
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
|
||||
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
|
||||
REMARK 500
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||||
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
|
||||
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
|
||||
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
|
||||
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
|
||||
REMARK 500
|
||||
REMARK 500 STANDARD TABLE:
|
||||
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
|
||||
REMARK 500
|
||||
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
|
||||
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
|
||||
REMARK 500
|
||||
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
|
||||
REMARK 500 GLU A 54 CD GLU A 54 OE2 0.069
|
||||
REMARK 500
|
||||
REMARK 500 REMARK: NULL
|
||||
REMARK 500
|
||||
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
|
||||
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
|
||||
REMARK 500
|
||||
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
|
||||
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
|
||||
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
|
||||
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
|
||||
REMARK 500
|
||||
REMARK 500 STANDARD TABLE:
|
||||
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
|
||||
REMARK 500
|
||||
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
|
||||
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
|
||||
REMARK 500
|
||||
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
|
||||
REMARK 500 ASP A 9 CB - CG - OD2 ANGL. DEV. = -5.6 DEGREES
|
||||
REMARK 500 ASP A 47 CB - CG - OD1 ANGL. DEV. = 6.5 DEGREES
|
||||
REMARK 500 ASP A 47 CB - CG - OD2 ANGL. DEV. = -5.5 DEGREES
|
||||
REMARK 500 ASP A 56A CB - CG - OD2 ANGL. DEV. = -6.3 DEGREES
|
||||
REMARK 500
|
||||
REMARK 500 REMARK: NULL
|
||||
REMARK 525
|
||||
REMARK 525 SOLVENT
|
||||
REMARK 525
|
||||
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT
|
||||
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST
|
||||
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT
|
||||
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE
|
||||
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;
|
||||
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE
|
||||
REMARK 525 NUMBER; I=INSERTION CODE):
|
||||
REMARK 525
|
||||
REMARK 525 M RES CSSEQI
|
||||
REMARK 525 HOH A 148 DISTANCE = 5.42 ANGSTROMS
|
||||
DBREF 1ORC A 1 66 UNP P03040 RCRO_LAMBD 1 66
|
||||
SEQADV 1ORC GLU A 54 UNP P03040 INSERTION
|
||||
SEQADV 1ORC VAL A 55 UNP P03040 INSERTION
|
||||
SEQADV 1ORC LYS A 56 UNP P03040 INSERTION
|
||||
SEQADV 1ORC ASP A 56A UNP P03040 INSERTION
|
||||
SEQADV 1ORC GLY A 56B UNP P03040 INSERTION
|
||||
SEQRES 1 A 71 MET GLU GLN ARG ILE THR LEU LYS ASP TYR ALA MET ARG
|
||||
SEQRES 2 A 71 PHE GLY GLN THR LYS THR ALA LYS ASP LEU GLY VAL TYR
|
||||
SEQRES 3 A 71 GLN SER ALA ILE ASN LYS ALA ILE HIS ALA GLY ARG LYS
|
||||
SEQRES 4 A 71 ILE PHE LEU THR ILE ASN ALA ASP GLY SER VAL TYR ALA
|
||||
SEQRES 5 A 71 GLU GLU VAL LYS ASP GLY GLU VAL LYS PRO PHE PRO SER
|
||||
SEQRES 6 A 71 ASN LYS LYS THR THR ALA
|
||||
FORMUL 2 HOH *57(H2 O)
|
||||
HELIX 1 1 LEU A 7 PHE A 14 1 8
|
||||
HELIX 2 2 GLN A 16 LEU A 23 1 8
|
||||
HELIX 3 3 GLN A 27 HIS A 35 1 9
|
||||
SHEET 1 A 3 LYS A 39 ILE A 44 0
|
||||
SHEET 2 A 3 VAL A 50 LYS A 56 -1 N VAL A 55 O LYS A 39
|
||||
SHEET 3 A 3 GLU A 56C PRO A 57 -1 N LYS A 56E O GLU A 54
|
||||
CISPEP 1 PHE A 58 PRO A 59 0 -0.65
|
||||
CRYST1 34.770 39.170 48.310 90.00 90.00 90.00 P 21 21 21 4
|
||||
ORIGX1 1.000000 0.000000 0.000000 0.00000
|
||||
ORIGX2 0.000000 1.000000 0.000000 0.00000
|
||||
ORIGX3 0.000000 0.000000 1.000000 0.00000
|
||||
SCALE1 0.028760 0.000000 0.000000 0.00000
|
||||
SCALE2 0.000000 0.025530 0.000000 0.00000
|
||||
SCALE3 0.000000 0.000000 0.020700 0.00000
|
||||
ATOM 1 N GLN A 3 12.772 36.309 7.065 1.00100.00 N
|
||||
ATOM 2 CA GLN A 3 12.632 37.265 8.163 1.00 48.14 C
|
||||
ATOM 3 C GLN A 3 13.732 37.165 9.263 1.00 52.27 C
|
||||
ATOM 4 O GLN A 3 14.053 36.101 9.788 1.00 44.13 O
|
||||
ATOM 5 CB GLN A 3 11.223 37.222 8.746 1.00 74.94 C
|
||||
ATOM 6 CG GLN A 3 10.520 38.577 8.616 1.00100.00 C
|
||||
ATOM 7 CD GLN A 3 10.533 39.326 9.931 1.00100.00 C
|
||||
ATOM 8 OE1 GLN A 3 9.824 38.926 10.900 1.00100.00 O
|
||||
ATOM 9 NE2 GLN A 3 11.382 40.376 9.990 1.00 83.72 N
|
||||
ATOM 10 N ARG A 4 14.321 38.294 9.634 1.00 25.53 N
|
||||
ATOM 11 CA ARG A 4 15.360 38.275 10.642 1.00 18.68 C
|
||||
ATOM 12 C ARG A 4 14.763 38.034 12.028 1.00 21.79 C
|
||||
ATOM 13 O ARG A 4 13.620 38.418 12.306 1.00 21.16 O
|
||||
ATOM 14 CB ARG A 4 16.095 39.616 10.699 1.00 18.77 C
|
||||
ATOM 15 CG ARG A 4 16.778 40.003 9.403 1.00 24.51 C
|
||||
ATOM 16 CD ARG A 4 17.273 41.464 9.421 1.00 32.20 C
|
||||
ATOM 17 NE ARG A 4 18.202 41.755 8.324 1.00 36.56 N
|
||||
ATOM 18 CZ ARG A 4 17.806 41.955 7.070 1.00 84.82 C
|
||||
ATOM 19 NH1 ARG A 4 16.515 41.892 6.756 1.00 46.36 N
|
||||
ATOM 20 NH2 ARG A 4 18.690 42.219 6.117 1.00 31.29 N
|
||||
ATOM 21 N ILE A 5 15.549 37.392 12.890 1.00 17.55 N
|
||||
ATOM 22 CA ILE A 5 15.183 37.125 14.284 1.00 14.87 C
|
||||
ATOM 23 C ILE A 5 16.203 37.872 15.172 1.00 16.47 C
|
||||
ATOM 24 O ILE A 5 17.401 37.815 14.843 1.00 17.02 O
|
||||
ATOM 25 CB ILE A 5 15.285 35.595 14.525 1.00 15.08 C
|
||||
ATOM 26 CG1 ILE A 5 14.275 34.892 13.658 1.00 40.26 C
|
||||
ATOM 27 CG2 ILE A 5 15.049 35.246 15.983 1.00 14.47 C
|
||||
ATOM 28 CD1 ILE A 5 14.495 33.386 13.673 1.00 45.11 C
|
||||
ATOM 29 N THR A 6 15.800 38.526 16.285 1.00 13.28 N
|
||||
ATOM 30 CA THR A 6 16.814 39.214 17.093 1.00 11.96 C
|
||||
ATOM 31 C THR A 6 17.671 38.212 17.779 1.00 14.04 C
|
||||
ATOM 32 O THR A 6 17.266 37.055 17.907 1.00 14.20 O
|
||||
ATOM 33 CB THR A 6 16.173 40.127 18.156 1.00 14.58 C
|
||||
ATOM 34 OG1 THR A 6 15.450 39.272 19.028 1.00 17.32 O
|
||||
ATOM 35 CG2 THR A 6 15.146 41.042 17.451 1.00 14.30 C
|
||||
ATOM 36 N LEU A 7 18.849 38.618 18.202 1.00 13.73 N
|
||||
ATOM 37 CA LEU A 7 19.728 37.670 18.894 1.00 13.16 C
|
||||
ATOM 38 C LEU A 7 19.041 37.135 20.139 1.00 15.87 C
|
||||
ATOM 39 O LEU A 7 19.090 35.912 20.454 1.00 12.79 O
|
||||
ATOM 40 CB LEU A 7 21.048 38.383 19.263 1.00 12.68 C
|
||||
ATOM 41 CG LEU A 7 21.982 37.558 20.140 1.00 17.98 C
|
||||
ATOM 42 CD1 LEU A 7 22.427 36.311 19.389 1.00 20.47 C
|
||||
ATOM 43 CD2 LEU A 7 23.218 38.409 20.407 1.00 18.75 C
|
||||
ATOM 44 N LYS A 8 18.371 38.033 20.873 1.00 14.10 N
|
||||
ATOM 45 CA LYS A 8 17.689 37.619 22.103 1.00 14.00 C
|
||||
ATOM 46 C LYS A 8 16.593 36.611 21.795 1.00 19.65 C
|
||||
ATOM 47 O LYS A 8 16.429 35.627 22.507 1.00 19.85 O
|
||||
ATOM 48 CB LYS A 8 17.076 38.822 22.826 1.00 15.93 C
|
||||
ATOM 49 CG LYS A 8 16.367 38.544 24.133 1.00 20.77 C
|
||||
ATOM 50 CD LYS A 8 15.511 39.771 24.498 1.00 38.02 C
|
||||
ATOM 51 CE LYS A 8 15.092 39.901 25.953 1.00 83.24 C
|
||||
ATOM 52 NZ LYS A 8 14.141 41.009 26.161 1.00 99.56 N
|
||||
ATOM 53 N ASP A 9 15.797 36.854 20.746 1.00 12.13 N
|
||||
ATOM 54 CA ASP A 9 14.716 35.901 20.441 1.00 12.04 C
|
||||
ATOM 55 C ASP A 9 15.261 34.577 19.956 1.00 16.77 C
|
||||
ATOM 56 O ASP A 9 14.676 33.565 20.239 1.00 17.35 O
|
||||
ATOM 57 CB ASP A 9 13.754 36.452 19.381 1.00 16.98 C
|
||||
ATOM 58 CG ASP A 9 12.817 37.489 19.951 1.00 30.47 C
|
||||
ATOM 59 OD1 ASP A 9 12.548 37.571 21.130 1.00 29.85 O
|
||||
ATOM 60 OD2 ASP A 9 12.329 38.272 19.045 1.00 30.89 O
|
||||
ATOM 61 N TYR A 10 16.369 34.570 19.227 1.00 13.45 N
|
||||
ATOM 62 CA TYR A 10 16.968 33.316 18.763 1.00 12.08 C
|
||||
ATOM 63 C TYR A 10 17.425 32.470 19.933 1.00 13.52 C
|
||||
ATOM 64 O TYR A 10 17.190 31.235 19.970 1.00 14.35 O
|
||||
ATOM 65 CB TYR A 10 18.152 33.638 17.846 1.00 14.33 C
|
||||
ATOM 66 CG TYR A 10 18.675 32.467 17.052 1.00 13.99 C
|
||||
ATOM 67 CD1 TYR A 10 19.677 31.649 17.566 1.00 14.46 C
|
||||
ATOM 68 CD2 TYR A 10 18.162 32.193 15.781 1.00 15.06 C
|
||||
ATOM 69 CE1 TYR A 10 20.159 30.568 16.820 1.00 14.84 C
|
||||
ATOM 70 CE2 TYR A 10 18.645 31.118 15.037 1.00 17.89 C
|
||||
ATOM 71 CZ TYR A 10 19.654 30.307 15.551 1.00 13.52 C
|
||||
ATOM 72 OH TYR A 10 20.113 29.235 14.810 1.00 18.91 O
|
||||
ATOM 73 N ALA A 11 18.053 33.115 20.912 1.00 14.43 N
|
||||
ATOM 74 CA ALA A 11 18.530 32.389 22.104 1.00 17.07 C
|
||||
ATOM 75 C ALA A 11 17.358 31.828 22.884 1.00 17.90 C
|
||||
ATOM 76 O ALA A 11 17.431 30.725 23.401 1.00 17.23 O
|
||||
ATOM 77 CB ALA A 11 19.353 33.293 23.015 1.00 13.38 C
|
||||
ATOM 78 N MET A 12 16.267 32.569 22.941 1.00 13.72 N
|
||||
ATOM 79 CA MET A 12 15.110 32.087 23.658 1.00 13.95 C
|
||||
ATOM 80 C MET A 12 14.489 30.885 22.958 1.00 16.33 C
|
||||
ATOM 81 O MET A 12 13.821 30.024 23.529 1.00 15.90 O
|
||||
ATOM 82 CB MET A 12 14.085 33.240 23.737 1.00 16.34 C
|
||||
ATOM 83 CG MET A 12 14.166 34.057 24.981 1.00 55.28 C
|
||||
ATOM 84 SD MET A 12 13.007 35.441 24.890 1.00100.00 S
|
||||
ATOM 85 CE MET A 12 13.748 36.594 26.079 1.00 98.88 C
|
||||
ATOM 86 N ARG A 13 14.591 30.843 21.623 1.00 14.91 N
|
||||
ATOM 87 CA ARG A 13 14.011 29.725 20.874 1.00 13.59 C
|
||||
ATOM 88 C ARG A 13 14.894 28.499 20.818 1.00 14.85 C
|
||||
ATOM 89 O ARG A 13 14.377 27.403 20.833 1.00 16.17 O
|
||||
ATOM 90 CB ARG A 13 13.631 30.085 19.422 1.00 13.23 C
|
||||
ATOM 91 CG ARG A 13 12.343 30.937 19.399 1.00 25.46 C
|
||||
ATOM 92 CD ARG A 13 12.232 31.960 18.236 1.00 26.76 C
|
||||
ATOM 93 NE ARG A 13 10.993 32.722 18.331 1.00 32.94 N
|
||||
ATOM 94 CZ ARG A 13 10.675 33.572 19.327 1.00 49.00 C
|
||||
ATOM 95 NH1 ARG A 13 11.504 33.835 20.326 1.00 49.46 N
|
||||
ATOM 96 NH2 ARG A 13 9.491 34.194 19.329 1.00 62.76 N
|
||||
ATOM 97 N PHE A 14 16.201 28.679 20.678 1.00 11.35 N
|
||||
ATOM 98 CA PHE A 14 17.091 27.571 20.478 1.00 12.06 C
|
||||
ATOM 99 C PHE A 14 18.062 27.296 21.591 1.00 16.73 C
|
||||
ATOM 100 O PHE A 14 18.752 26.272 21.544 1.00 17.92 O
|
||||
ATOM 101 CB PHE A 14 17.937 27.839 19.221 1.00 12.10 C
|
||||
ATOM 102 CG PHE A 14 17.051 27.815 18.032 1.00 21.70 C
|
||||
ATOM 103 CD1 PHE A 14 16.447 26.617 17.644 1.00 20.65 C
|
||||
ATOM 104 CD2 PHE A 14 16.771 28.999 17.344 1.00 23.31 C
|
||||
ATOM 105 CE1 PHE A 14 15.616 26.604 16.530 1.00 30.57 C
|
||||
ATOM 106 CE2 PHE A 14 15.924 29.013 16.241 1.00 24.51 C
|
||||
ATOM 107 CZ PHE A 14 15.349 27.803 15.854 1.00 29.75 C
|
||||
ATOM 108 N GLY A 15 18.187 28.213 22.551 1.00 12.81 N
|
||||
ATOM 109 CA GLY A 15 19.126 28.023 23.641 1.00 16.07 C
|
||||
ATOM 110 C GLY A 15 20.448 28.715 23.368 1.00 15.58 C
|
||||
ATOM 111 O GLY A 15 20.833 28.977 22.216 1.00 15.80 O
|
||||
ATOM 112 N GLN A 16 21.160 29.060 24.429 1.00 19.00 N
|
||||
ATOM 113 CA GLN A 16 22.448 29.783 24.302 1.00 23.07 C
|
||||
ATOM 114 C GLN A 16 23.545 28.961 23.693 1.00 19.82 C
|
||||
ATOM 115 O GLN A 16 24.387 29.465 22.952 1.00 22.09 O
|
||||
ATOM 116 CB GLN A 16 22.898 30.455 25.608 1.00 31.37 C
|
||||
ATOM 117 CG GLN A 16 21.973 31.648 25.860 1.00 44.42 C
|
||||
ATOM 118 CD GLN A 16 22.477 32.563 26.928 1.00 89.98 C
|
||||
ATOM 119 OE1 GLN A 16 21.674 33.132 27.677 1.00100.00 O
|
||||
ATOM 120 NE2 GLN A 16 23.797 32.701 27.003 1.00 83.25 N
|
||||
ATOM 121 N THR A 17 23.503 27.676 23.943 1.00 14.81 N
|
||||
ATOM 122 CA THR A 17 24.522 26.836 23.410 1.00 14.49 C
|
||||
ATOM 123 C THR A 17 24.469 26.755 21.886 1.00 18.16 C
|
||||
ATOM 124 O THR A 17 25.485 26.941 21.176 1.00 18.87 O
|
||||
ATOM 125 CB THR A 17 24.387 25.482 24.095 1.00 29.61 C
|
||||
ATOM 126 OG1 THR A 17 24.840 25.669 25.428 1.00 37.58 O
|
||||
ATOM 127 CG2 THR A 17 25.221 24.420 23.405 1.00 37.41 C
|
||||
ATOM 128 N LYS A 18 23.271 26.451 21.353 1.00 15.02 N
|
||||
ATOM 129 CA LYS A 18 23.171 26.378 19.902 1.00 14.97 C
|
||||
ATOM 130 C LYS A 18 23.473 27.761 19.265 1.00 19.02 C
|
||||
ATOM 131 O LYS A 18 24.128 27.857 18.233 1.00 17.30 O
|
||||
ATOM 132 CB LYS A 18 21.799 25.902 19.488 1.00 15.62 C
|
||||
ATOM 133 CG LYS A 18 21.565 26.030 17.979 1.00 17.87 C
|
||||
ATOM 134 CD LYS A 18 20.302 25.331 17.522 1.00 20.77 C
|
||||
ATOM 135 CE LYS A 18 19.938 25.641 16.061 1.00 21.05 C
|
||||
ATOM 136 NZ LYS A 18 21.070 25.348 15.174 1.00 23.25 N
|
||||
ATOM 137 N THR A 19 22.998 28.826 19.929 1.00 13.94 N
|
||||
ATOM 138 CA THR A 19 23.232 30.176 19.408 1.00 15.11 C
|
||||
ATOM 139 C THR A 19 24.728 30.452 19.247 1.00 17.10 C
|
||||
ATOM 140 O THR A 19 25.195 30.883 18.197 1.00 16.28 O
|
||||
ATOM 141 CB THR A 19 22.562 31.204 20.345 1.00 14.30 C
|
||||
ATOM 142 OG1 THR A 19 21.163 30.972 20.435 1.00 16.12 O
|
||||
ATOM 143 CG2 THR A 19 22.748 32.585 19.777 1.00 18.66 C
|
||||
ATOM 144 N ALA A 20 25.504 30.162 20.312 1.00 15.42 N
|
||||
ATOM 145 CA ALA A 20 26.961 30.386 20.308 1.00 16.54 C
|
||||
ATOM 146 C ALA A 20 27.601 29.564 19.216 1.00 18.55 C
|
||||
ATOM 147 O ALA A 20 28.435 30.047 18.448 1.00 16.40 O
|
||||
ATOM 148 CB ALA A 20 27.581 30.040 21.665 1.00 18.19 C
|
||||
ATOM 149 N LYS A 21 27.178 28.327 19.124 1.00 15.87 N
|
||||
ATOM 150 CA LYS A 21 27.755 27.471 18.068 1.00 14.12 C
|
||||
ATOM 151 C LYS A 21 27.417 27.978 16.665 1.00 23.53 C
|
||||
ATOM 152 O LYS A 21 28.261 27.983 15.775 1.00 22.00 O
|
||||
ATOM 153 CB LYS A 21 27.380 25.988 18.165 1.00 19.74 C
|
||||
ATOM 154 N ASP A 22 26.163 28.359 16.428 1.00 13.98 N
|
||||
ATOM 155 CA ASP A 22 25.792 28.797 15.096 1.00 13.60 C
|
||||
ATOM 156 C ASP A 22 26.555 30.021 14.674 1.00 17.42 C
|
||||
ATOM 157 O ASP A 22 26.763 30.257 13.483 1.00 18.55 O
|
||||
ATOM 158 CB ASP A 22 24.285 29.133 15.132 1.00 17.16 C
|
||||
ATOM 159 CG ASP A 22 23.463 27.892 15.121 1.00 21.24 C
|
||||
ATOM 160 OD1 ASP A 22 23.956 26.806 14.917 1.00 21.84 O
|
||||
ATOM 161 OD2 ASP A 22 22.212 28.101 15.342 1.00 21.83 O
|
||||
ATOM 162 N LEU A 23 26.917 30.836 15.671 1.00 16.70 N
|
||||
ATOM 163 CA LEU A 23 27.573 32.091 15.415 1.00 17.48 C
|
||||
ATOM 164 C LEU A 23 29.059 31.985 15.508 1.00 21.83 C
|
||||
ATOM 165 O LEU A 23 29.783 32.927 15.155 1.00 32.31 O
|
||||
ATOM 166 CB LEU A 23 27.082 33.234 16.362 1.00 17.26 C
|
||||
ATOM 167 CG LEU A 23 25.591 33.560 16.187 1.00 21.17 C
|
||||
ATOM 168 CD1 LEU A 23 25.236 34.773 17.030 1.00 23.34 C
|
||||
ATOM 169 CD2 LEU A 23 25.395 33.916 14.721 1.00 27.21 C
|
||||
ATOM 170 N GLY A 24 29.528 30.890 16.014 1.00 19.23 N
|
||||
ATOM 171 CA GLY A 24 30.950 30.717 16.194 1.00 19.43 C
|
||||
ATOM 172 C GLY A 24 31.518 31.656 17.260 1.00 25.53 C
|
||||
ATOM 173 O GLY A 24 32.607 32.153 17.082 1.00 29.65 O
|
||||
ATOM 174 N VAL A 25 30.822 31.922 18.393 1.00 18.56 N
|
||||
ATOM 175 CA VAL A 25 31.348 32.806 19.455 1.00 18.47 C
|
||||
ATOM 176 C VAL A 25 31.227 31.997 20.731 1.00 29.23 C
|
||||
ATOM 177 O VAL A 25 30.609 30.971 20.707 1.00 35.08 O
|
||||
ATOM 178 CB VAL A 25 30.567 34.121 19.584 1.00 20.81 C
|
||||
ATOM 179 CG1 VAL A 25 30.841 34.963 18.347 1.00 28.96 C
|
||||
ATOM 180 CG2 VAL A 25 29.091 33.779 19.602 1.00 30.28 C
|
||||
ATOM 181 N TYR A 26 31.767 32.399 21.827 1.00 16.42 N
|
||||
ATOM 182 CA TYR A 26 31.548 31.539 22.976 1.00 16.61 C
|
||||
ATOM 183 C TYR A 26 30.335 32.063 23.742 1.00 26.02 C
|
||||
ATOM 184 O TYR A 26 29.975 33.190 23.562 1.00 20.21 O
|
||||
ATOM 185 CB TYR A 26 32.816 31.460 23.844 1.00 15.69 C
|
||||
ATOM 186 CG TYR A 26 33.397 32.834 24.133 1.00 15.36 C
|
||||
ATOM 187 CD1 TYR A 26 33.008 33.568 25.261 1.00 19.73 C
|
||||
ATOM 188 CD2 TYR A 26 34.370 33.356 23.286 1.00 20.92 C
|
||||
ATOM 189 CE1 TYR A 26 33.566 34.821 25.529 1.00 22.18 C
|
||||
ATOM 190 CE2 TYR A 26 34.915 34.612 23.529 1.00 20.77 C
|
||||
ATOM 191 CZ TYR A 26 34.528 35.334 24.653 1.00 23.19 C
|
||||
ATOM 192 OH TYR A 26 35.125 36.565 24.868 1.00 37.78 O
|
||||
ATOM 193 N GLN A 27 29.724 31.279 24.636 1.00 15.04 N
|
||||
ATOM 194 CA GLN A 27 28.470 31.644 25.313 1.00 16.50 C
|
||||
ATOM 195 C GLN A 27 28.439 32.914 26.073 1.00 18.25 C
|
||||
ATOM 196 O GLN A 27 27.478 33.680 26.054 1.00 21.76 O
|
||||
ATOM 197 CB GLN A 27 27.876 30.468 26.136 1.00 20.07 C
|
||||
ATOM 198 CG AGLN A 27 27.570 29.232 25.290 0.50 12.45 C
|
||||
ATOM 199 CG BGLN A 27 26.388 30.644 26.494 0.50 28.90 C
|
||||
ATOM 200 CD AGLN A 27 26.956 28.056 26.052 0.50 20.66 C
|
||||
ATOM 201 CD BGLN A 27 26.083 30.009 27.823 0.50 30.43 C
|
||||
ATOM 202 OE1AGLN A 27 27.168 26.882 25.699 0.50 22.61 O
|
||||
ATOM 203 OE1BGLN A 27 25.473 30.610 28.715 0.50 34.69 O
|
||||
ATOM 204 NE2AGLN A 27 26.206 28.365 27.097 0.50 23.95 N
|
||||
ATOM 205 NE2BGLN A 27 26.508 28.766 27.938 0.50 41.63 N
|
||||
ATOM 206 N SER A 28 29.464 33.122 26.809 1.00 15.52 N
|
||||
ATOM 207 CA SER A 28 29.586 34.339 27.606 1.00 16.10 C
|
||||
ATOM 208 C SER A 28 29.401 35.614 26.777 1.00 21.89 C
|
||||
ATOM 209 O SER A 28 28.767 36.563 27.222 1.00 20.41 O
|
||||
ATOM 210 CB SER A 28 30.919 34.313 28.380 1.00 14.82 C
|
||||
ATOM 211 OG SER A 28 30.982 35.513 29.123 1.00 26.67 O
|
||||
ATOM 212 N ALA A 29 29.961 35.637 25.564 1.00 17.59 N
|
||||
ATOM 213 CA ALA A 29 29.883 36.770 24.667 1.00 17.67 C
|
||||
ATOM 214 C ALA A 29 28.484 37.014 24.183 1.00 27.65 C
|
||||
ATOM 215 O ALA A 29 28.089 38.132 23.981 1.00 20.63 O
|
||||
ATOM 216 CB ALA A 29 30.757 36.537 23.465 1.00 21.94 C
|
||||
ATOM 217 N ILE A 30 27.751 35.952 23.955 1.00 23.64 N
|
||||
ATOM 218 CA ILE A 30 26.369 36.053 23.551 1.00 36.96 C
|
||||
ATOM 219 C ILE A 30 25.512 36.766 24.653 1.00 26.56 C
|
||||
ATOM 220 O ILE A 30 24.675 37.683 24.424 1.00 21.49 O
|
||||
ATOM 221 CB ILE A 30 25.777 34.653 23.188 1.00 26.00 C
|
||||
ATOM 222 CG1 ILE A 30 26.348 34.051 21.899 1.00 22.78 C
|
||||
ATOM 223 CG2 ILE A 30 24.260 34.754 23.064 1.00 24.42 C
|
||||
ATOM 224 CD1 ILE A 30 26.113 34.938 20.703 1.00 24.43 C
|
||||
ATOM 225 N ASN A 31 25.684 36.302 25.886 1.00 26.96 N
|
||||
ATOM 226 CA ASN A 31 24.929 36.844 27.012 1.00 24.13 C
|
||||
ATOM 227 C ASN A 31 25.256 38.335 27.274 1.00 17.11 C
|
||||
ATOM 228 O ASN A 31 24.450 39.220 27.547 1.00 18.57 O
|
||||
ATOM 229 CB ASN A 31 25.209 35.902 28.208 1.00 28.18 C
|
||||
ATOM 230 CG ASN A 31 24.270 36.176 29.328 1.00100.00 C
|
||||
ATOM 231 OD1 ASN A 31 24.697 36.533 30.445 1.00 89.90 O
|
||||
ATOM 232 ND2 ASN A 31 22.981 36.068 28.999 1.00 64.11 N
|
||||
ATOM 233 N LYS A 32 26.471 38.639 27.080 1.00 16.17 N
|
||||
ATOM 234 CA LYS A 32 26.812 40.008 27.294 1.00 17.05 C
|
||||
ATOM 235 C LYS A 32 26.216 40.905 26.218 1.00 31.66 C
|
||||
ATOM 236 O LYS A 32 25.732 41.995 26.518 1.00 29.57 O
|
||||
ATOM 237 CB LYS A 32 28.306 40.081 27.162 1.00 21.07 C
|
||||
ATOM 238 CG LYS A 32 28.902 41.412 27.606 1.00 52.04 C
|
||||
ATOM 239 CD LYS A 32 30.396 41.492 27.303 1.00 81.78 C
|
||||
ATOM 240 CE LYS A 32 31.140 42.468 28.196 1.00100.00 C
|
||||
ATOM 241 NZ LYS A 32 30.873 43.865 27.856 1.00 43.46 N
|
||||
ATOM 242 N ALA A 33 26.285 40.437 24.956 1.00 19.80 N
|
||||
ATOM 243 CA ALA A 33 25.747 41.180 23.787 1.00 21.92 C
|
||||
ATOM 244 C ALA A 33 24.297 41.500 23.968 1.00 21.92 C
|
||||
ATOM 245 O ALA A 33 23.806 42.585 23.666 1.00 22.77 O
|
||||
ATOM 246 CB ALA A 33 25.948 40.430 22.479 1.00 18.69 C
|
||||
ATOM 247 N ILE A 34 23.591 40.542 24.444 1.00 18.08 N
|
||||
ATOM 248 CA ILE A 34 22.199 40.740 24.698 1.00 21.87 C
|
||||
ATOM 249 C ILE A 34 22.059 41.741 25.810 1.00 43.97 C
|
||||
ATOM 250 O ILE A 34 21.320 42.721 25.716 1.00 33.65 O
|
||||
ATOM 251 CB ILE A 34 21.594 39.409 25.069 1.00 29.26 C
|
||||
ATOM 252 CG1 ILE A 34 21.436 38.525 23.825 1.00 21.75 C
|
||||
ATOM 253 CG2 ILE A 34 20.239 39.555 25.760 1.00 34.93 C
|
||||
ATOM 254 CD1 ILE A 34 20.948 37.106 24.189 1.00 26.89 C
|
||||
ATOM 255 N HIS A 35 22.822 41.512 26.856 1.00 29.05 N
|
||||
ATOM 256 CA HIS A 35 22.815 42.399 28.012 1.00 39.46 C
|
||||
ATOM 257 C HIS A 35 23.018 43.838 27.625 1.00 23.68 C
|
||||
ATOM 258 O HIS A 35 22.323 44.672 28.118 1.00 38.17 O
|
||||
ATOM 259 CB HIS A 35 23.911 42.003 29.015 1.00 30.65 C
|
||||
ATOM 260 CG HIS A 35 24.280 43.102 29.942 1.00100.00 C
|
||||
ATOM 261 ND1 HIS A 35 25.418 43.879 29.708 1.00 68.44 N
|
||||
ATOM 262 CD2 HIS A 35 23.672 43.529 31.112 1.00 35.25 C
|
||||
ATOM 263 CE1 HIS A 35 25.494 44.750 30.724 1.00100.00 C
|
||||
ATOM 264 NE2 HIS A 35 24.463 44.573 31.588 1.00 46.69 N
|
||||
ATOM 265 N ALA A 36 23.981 44.104 26.778 1.00 20.84 N
|
||||
ATOM 266 CA ALA A 36 24.334 45.408 26.286 1.00 24.23 C
|
||||
ATOM 267 C ALA A 36 23.305 45.982 25.291 1.00 36.12 C
|
||||
ATOM 268 O ALA A 36 23.444 47.124 24.846 1.00 33.39 O
|
||||
ATOM 269 CB ALA A 36 25.665 45.379 25.545 1.00 19.30 C
|
||||
ATOM 270 N GLY A 37 22.302 45.192 24.903 1.00 24.14 N
|
||||
ATOM 271 CA GLY A 37 21.290 45.659 23.941 1.00 29.84 C
|
||||
ATOM 272 C GLY A 37 21.854 46.026 22.565 1.00 35.89 C
|
||||
ATOM 273 O GLY A 37 21.472 46.990 21.917 1.00 30.09 O
|
||||
ATOM 274 N ARG A 38 22.782 45.260 22.076 1.00 17.99 N
|
||||
ATOM 275 CA ARG A 38 23.322 45.550 20.761 1.00 19.82 C
|
||||
ATOM 276 C ARG A 38 22.220 45.138 19.756 1.00 18.28 C
|
||||
ATOM 277 O ARG A 38 21.405 44.264 20.065 1.00 20.34 O
|
||||
ATOM 278 CB ARG A 38 24.653 44.808 20.523 1.00 19.50 C
|
||||
ATOM 279 CG ARG A 38 25.693 45.271 21.551 1.00 25.48 C
|
||||
ATOM 280 CD ARG A 38 26.965 44.505 21.472 1.00 24.57 C
|
||||
ATOM 281 NE ARG A 38 27.490 44.392 20.140 1.00 20.97 N
|
||||
ATOM 282 CZ ARG A 38 28.580 43.686 19.958 1.00 26.05 C
|
||||
ATOM 283 NH1 ARG A 38 29.167 43.092 20.984 1.00 23.69 N
|
||||
ATOM 284 NH2 ARG A 38 29.095 43.570 18.741 1.00 23.73 N
|
||||
ATOM 285 N LYS A 39 22.188 45.755 18.596 1.00 16.48 N
|
||||
ATOM 286 CA LYS A 39 21.140 45.482 17.629 1.00 17.09 C
|
||||
ATOM 287 C LYS A 39 21.666 44.466 16.675 1.00 16.45 C
|
||||
ATOM 288 O LYS A 39 22.313 44.817 15.683 1.00 18.25 O
|
||||
ATOM 289 CB LYS A 39 20.764 46.788 16.930 1.00 19.95 C
|
||||
ATOM 290 CG LYS A 39 20.222 47.767 17.972 1.00 24.06 C
|
||||
ATOM 291 CD LYS A 39 20.513 49.217 17.614 1.00 32.96 C
|
||||
ATOM 292 CE LYS A 39 19.981 50.191 18.673 1.00 45.86 C
|
||||
ATOM 293 NZ LYS A 39 19.454 51.472 18.095 1.00 53.67 N
|
||||
ATOM 294 N ILE A 40 21.410 43.183 17.021 1.00 13.44 N
|
||||
ATOM 295 CA ILE A 40 21.938 42.065 16.280 1.00 15.20 C
|
||||
ATOM 296 C ILE A 40 20.773 41.250 15.766 1.00 13.22 C
|
||||
ATOM 297 O ILE A 40 19.848 40.929 16.498 1.00 12.59 O
|
||||
ATOM 298 CB ILE A 40 22.888 41.267 17.200 1.00 10.03 C
|
||||
ATOM 299 CG1 ILE A 40 24.136 42.108 17.439 1.00 12.39 C
|
||||
ATOM 300 CG2 ILE A 40 23.375 40.058 16.441 1.00 12.12 C
|
||||
ATOM 301 CD1 ILE A 40 24.876 41.612 18.651 1.00 16.76 C
|
||||
ATOM 302 N PHE A 41 20.831 40.957 14.469 1.00 13.05 N
|
||||
ATOM 303 CA PHE A 41 19.729 40.244 13.782 1.00 13.58 C
|
||||
ATOM 304 C PHE A 41 20.273 39.045 13.004 1.00 17.16 C
|
||||
ATOM 305 O PHE A 41 21.284 39.108 12.333 1.00 15.68 O
|
||||
ATOM 306 CB PHE A 41 18.882 41.229 12.858 1.00 21.85 C
|
||||
ATOM 307 CG PHE A 41 18.442 42.514 13.603 1.00 18.36 C
|
||||
ATOM 308 CD1 PHE A 41 17.305 42.513 14.419 1.00 24.71 C
|
||||
ATOM 309 CD2 PHE A 41 19.182 43.703 13.501 1.00 20.79 C
|
||||
ATOM 310 CE1 PHE A 41 16.918 43.656 15.133 1.00 21.54 C
|
||||
ATOM 311 CE2 PHE A 41 18.813 44.845 14.214 1.00 17.68 C
|
||||
ATOM 312 CZ PHE A 41 17.672 44.826 15.021 1.00 18.87 C
|
||||
ATOM 313 N LEU A 42 19.580 37.919 13.130 1.00 13.76 N
|
||||
ATOM 314 CA LEU A 42 20.040 36.694 12.507 1.00 13.18 C
|
||||
ATOM 315 C LEU A 42 19.086 36.217 11.421 1.00 17.74 C
|
||||
ATOM 316 O LEU A 42 17.873 36.362 11.506 1.00 17.28 O
|
||||
ATOM 317 CB LEU A 42 19.994 35.580 13.591 1.00 15.42 C
|
||||
ATOM 318 CG LEU A 42 21.233 35.539 14.492 1.00 18.78 C
|
||||
ATOM 319 CD1 LEU A 42 21.341 36.862 15.260 1.00 23.71 C
|
||||
ATOM 320 CD2 LEU A 42 21.058 34.350 15.470 1.00 25.37 C
|
||||
ATOM 321 N THR A 43 19.673 35.634 10.383 1.00 16.26 N
|
||||
ATOM 322 CA THR A 43 18.880 35.050 9.288 1.00 15.99 C
|
||||
ATOM 323 C THR A 43 19.275 33.561 9.186 1.00 17.09 C
|
||||
ATOM 324 O THR A 43 20.473 33.256 9.056 1.00 17.62 O
|
||||
ATOM 325 CB THR A 43 19.298 35.726 7.940 1.00 22.81 C
|
||||
ATOM 326 OG1 THR A 43 18.835 37.049 8.024 1.00 25.25 O
|
||||
ATOM 327 CG2 THR A 43 18.677 35.005 6.742 1.00 31.16 C
|
||||
ATOM 328 N ILE A 44 18.298 32.679 9.252 1.00 15.60 N
|
||||
ATOM 329 CA ILE A 44 18.568 31.274 9.131 1.00 20.91 C
|
||||
ATOM 330 C ILE A 44 18.383 30.861 7.696 1.00 15.87 C
|
||||
ATOM 331 O ILE A 44 17.359 31.193 7.095 1.00 18.91 O
|
||||
ATOM 332 CB ILE A 44 17.632 30.429 10.008 1.00 30.28 C
|
||||
ATOM 333 CG1 ILE A 44 17.843 30.827 11.458 1.00 46.11 C
|
||||
ATOM 334 CG2 ILE A 44 17.844 28.902 9.819 1.00 25.10 C
|
||||
ATOM 335 CD1 ILE A 44 16.714 30.328 12.352 1.00 70.44 C
|
||||
ATOM 336 N ASN A 45 19.384 30.184 7.182 1.00 14.10 N
|
||||
ATOM 337 CA ASN A 45 19.327 29.689 5.821 1.00 20.16 C
|
||||
ATOM 338 C ASN A 45 18.803 28.263 5.824 1.00 19.07 C
|
||||
ATOM 339 O ASN A 45 18.874 27.527 6.819 1.00 17.69 O
|
||||
ATOM 340 CB ASN A 45 20.686 29.784 5.149 1.00 20.11 C
|
||||
ATOM 341 CG ASN A 45 21.184 31.231 5.162 1.00 24.66 C
|
||||
ATOM 342 OD1 ASN A 45 20.402 32.125 4.864 1.00 26.94 O
|
||||
ATOM 343 ND2 ASN A 45 22.436 31.444 5.569 1.00 26.52 N
|
||||
ATOM 344 N ALA A 46 18.251 27.870 4.705 1.00 22.61 N
|
||||
ATOM 345 CA ALA A 46 17.669 26.544 4.653 1.00 24.21 C
|
||||
ATOM 346 C ALA A 46 18.690 25.448 4.868 1.00 24.78 C
|
||||
ATOM 347 O ALA A 46 18.367 24.365 5.260 1.00 22.23 O
|
||||
ATOM 348 CB ALA A 46 16.890 26.345 3.375 1.00 22.88 C
|
||||
ATOM 349 N ASP A 47 19.940 25.755 4.671 1.00 21.26 N
|
||||
ATOM 350 CA ASP A 47 20.948 24.771 4.860 1.00 17.60 C
|
||||
ATOM 351 C ASP A 47 21.370 24.710 6.266 1.00 20.70 C
|
||||
ATOM 352 O ASP A 47 22.319 24.028 6.584 1.00 25.05 O
|
||||
ATOM 353 CB ASP A 47 22.175 25.020 3.980 1.00 23.87 C
|
||||
ATOM 354 CG ASP A 47 22.912 26.289 4.380 1.00 32.11 C
|
||||
ATOM 355 OD1 ASP A 47 22.589 27.015 5.289 1.00 28.98 O
|
||||
ATOM 356 OD2 ASP A 47 23.950 26.520 3.643 1.00 37.94 O
|
||||
ATOM 357 N GLY A 48 20.729 25.468 7.113 1.00 19.80 N
|
||||
ATOM 358 CA GLY A 48 21.127 25.428 8.525 1.00 23.59 C
|
||||
ATOM 359 C GLY A 48 22.139 26.456 8.966 1.00 24.53 C
|
||||
ATOM 360 O GLY A 48 22.305 26.655 10.164 1.00 27.05 O
|
||||
ATOM 361 N SER A 49 22.816 27.109 8.050 1.00 19.46 N
|
||||
ATOM 362 CA SER A 49 23.797 28.088 8.500 1.00 16.49 C
|
||||
ATOM 363 C SER A 49 23.061 29.352 8.896 1.00 20.85 C
|
||||
ATOM 364 O SER A 49 21.918 29.501 8.514 1.00 19.20 O
|
||||
ATOM 365 CB SER A 49 24.762 28.375 7.397 1.00 16.59 C
|
||||
ATOM 366 OG SER A 49 24.021 28.847 6.295 1.00 21.47 O
|
||||
ATOM 367 N VAL A 50 23.714 30.240 9.682 1.00 15.49 N
|
||||
ATOM 368 CA VAL A 50 23.094 31.441 10.161 1.00 14.53 C
|
||||
ATOM 369 C VAL A 50 23.925 32.627 9.792 1.00 16.31 C
|
||||
ATOM 370 O VAL A 50 25.113 32.563 9.905 1.00 20.11 O
|
||||
ATOM 371 CB VAL A 50 22.977 31.330 11.699 1.00 15.44 C
|
||||
ATOM 372 CG1 VAL A 50 22.459 32.568 12.367 1.00 17.50 C
|
||||
ATOM 373 CG2 VAL A 50 22.009 30.175 11.994 1.00 19.25 C
|
||||
ATOM 374 N TYR A 51 23.309 33.678 9.343 1.00 16.72 N
|
||||
ATOM 375 CA TYR A 51 24.067 34.887 9.017 1.00 21.29 C
|
||||
ATOM 376 C TYR A 51 23.627 35.971 10.032 1.00 20.19 C
|
||||
ATOM 377 O TYR A 51 22.451 36.117 10.309 1.00 20.05 O
|
||||
ATOM 378 CB TYR A 51 23.801 35.345 7.558 1.00 21.31 C
|
||||
ATOM 379 CG TYR A 51 24.146 36.813 7.269 1.00 22.84 C
|
||||
ATOM 380 CD1 TYR A 51 25.466 37.186 7.021 1.00 29.04 C
|
||||
ATOM 381 CD2 TYR A 51 23.158 37.789 7.193 1.00 27.80 C
|
||||
ATOM 382 CE1 TYR A 51 25.841 38.500 6.745 1.00 29.93 C
|
||||
ATOM 383 CE2 TYR A 51 23.506 39.112 6.911 1.00 28.96 C
|
||||
ATOM 384 CZ TYR A 51 24.837 39.466 6.685 1.00 28.90 C
|
||||
ATOM 385 OH TYR A 51 25.164 40.777 6.417 1.00 75.56 O
|
||||
ATOM 386 N ALA A 52 24.576 36.653 10.690 1.00 14.21 N
|
||||
ATOM 387 CA ALA A 52 24.167 37.639 11.639 1.00 13.99 C
|
||||
ATOM 388 C ALA A 52 24.736 38.973 11.230 1.00 16.81 C
|
||||
ATOM 389 O ALA A 52 25.857 39.062 10.734 1.00 17.86 O
|
||||
ATOM 390 CB ALA A 52 24.691 37.252 13.008 1.00 15.37 C
|
||||
ATOM 391 N GLU A 53 23.966 40.019 11.468 1.00 16.09 N
|
||||
ATOM 392 CA GLU A 53 24.423 41.342 11.157 1.00 16.97 C
|
||||
ATOM 393 C GLU A 53 24.076 42.266 12.282 1.00 15.88 C
|
||||
ATOM 394 O GLU A 53 23.093 42.080 12.971 1.00 18.62 O
|
||||
ATOM 395 CB GLU A 53 23.888 41.872 9.817 1.00 19.03 C
|
||||
ATOM 396 CG GLU A 53 22.411 42.061 9.859 1.00 24.25 C
|
||||
ATOM 397 CD GLU A 53 21.897 42.057 8.458 1.00 35.71 C
|
||||
ATOM 398 OE1 GLU A 53 22.525 42.491 7.526 1.00 27.95 O
|
||||
ATOM 399 OE2 GLU A 53 20.769 41.448 8.336 1.00 36.91 O
|
||||
ATOM 400 N GLU A 54 24.926 43.267 12.481 1.00 15.46 N
|
||||
ATOM 401 CA GLU A 54 24.720 44.221 13.546 1.00 16.14 C
|
||||
ATOM 402 C GLU A 54 24.543 45.641 12.961 1.00 21.40 C
|
||||
ATOM 403 O GLU A 54 25.130 46.003 11.948 1.00 25.19 O
|
||||
ATOM 404 CB GLU A 54 25.935 44.261 14.482 1.00 14.41 C
|
||||
ATOM 405 CG GLU A 54 25.673 45.177 15.692 1.00 18.40 C
|
||||
ATOM 406 CD GLU A 54 26.800 45.153 16.699 1.00 26.54 C
|
||||
ATOM 407 OE1 GLU A 54 27.830 44.520 16.500 1.00 30.33 O
|
||||
ATOM 408 OE2 GLU A 54 26.550 45.857 17.788 1.00 25.55 O
|
||||
ATOM 409 N VAL A 55 23.667 46.370 13.573 1.00 21.13 N
|
||||
ATOM 410 CA VAL A 55 23.440 47.727 13.144 1.00 27.58 C
|
||||
ATOM 411 C VAL A 55 24.110 48.583 14.182 1.00 27.92 C
|
||||
ATOM 412 O VAL A 55 23.780 48.514 15.389 1.00 25.31 O
|
||||
ATOM 413 CB VAL A 55 21.968 48.051 13.114 1.00 29.65 C
|
||||
ATOM 414 CG1 VAL A 55 21.807 49.529 12.757 1.00 38.38 C
|
||||
ATOM 415 CG2 VAL A 55 21.329 47.161 12.055 1.00 23.49 C
|
||||
ATOM 416 N LYS A 56 25.062 49.374 13.733 1.00 28.14 N
|
||||
ATOM 417 CA LYS A 56 25.762 50.207 14.693 1.00 58.37 C
|
||||
ATOM 418 C LYS A 56 26.180 51.499 14.044 1.00 33.42 C
|
||||
ATOM 419 O LYS A 56 26.815 51.453 12.959 1.00 31.02 O
|
||||
ATOM 420 CB LYS A 56 27.010 49.460 15.125 1.00 49.75 C
|
||||
ATOM 421 CG LYS A 56 27.697 49.942 16.393 1.00 39.95 C
|
||||
ATOM 422 CD LYS A 56 28.812 48.968 16.750 1.00100.00 C
|
||||
ATOM 423 CE LYS A 56 29.778 49.430 17.831 1.00100.00 C
|
||||
ATOM 424 NZ LYS A 56 30.915 48.498 18.004 1.00100.00 N
|
||||
ATOM 425 N ASP A 56A 25.831 52.621 14.696 1.00 53.90 N
|
||||
ATOM 426 CA ASP A 56A 26.191 53.931 14.169 1.00 49.50 C
|
||||
ATOM 427 C ASP A 56A 25.702 54.051 12.772 1.00 54.12 C
|
||||
ATOM 428 O ASP A 56A 26.476 54.298 11.863 1.00 49.28 O
|
||||
ATOM 429 CB ASP A 56A 27.710 54.134 14.031 1.00 47.57 C
|
||||
ATOM 430 CG ASP A 56A 28.484 53.954 15.317 1.00100.00 C
|
||||
ATOM 431 OD1 ASP A 56A 28.021 54.228 16.433 1.00 92.41 O
|
||||
ATOM 432 OD2 ASP A 56A 29.701 53.474 15.101 1.00100.00 O
|
||||
ATOM 433 N GLY A 56B 24.457 53.821 12.567 1.00 39.18 N
|
||||
ATOM 434 CA GLY A 56B 24.042 53.992 11.222 1.00 28.07 C
|
||||
ATOM 435 C GLY A 56B 24.539 52.950 10.315 1.00 36.07 C
|
||||
ATOM 436 O GLY A 56B 23.996 52.846 9.210 1.00 57.51 O
|
||||
ATOM 437 N GLU A 56C 25.519 52.134 10.743 1.00 28.59 N
|
||||
ATOM 438 CA GLU A 56C 25.964 51.070 9.818 1.00 40.34 C
|
||||
ATOM 439 C GLU A 56C 25.580 49.623 10.131 1.00 27.57 C
|
||||
ATOM 440 O GLU A 56C 25.320 49.256 11.286 1.00 35.60 O
|
||||
ATOM 441 CB GLU A 56C 27.401 51.139 9.280 1.00 47.14 C
|
||||
ATOM 442 CG GLU A 56C 27.803 52.562 8.881 1.00 68.41 C
|
||||
ATOM 443 CD GLU A 56C 27.611 52.798 7.413 1.00100.00 C
|
||||
ATOM 444 OE1 GLU A 56C 27.850 51.956 6.548 1.00100.00 O
|
||||
ATOM 445 OE2 GLU A 56C 27.166 54.002 7.176 1.00100.00 O
|
||||
ATOM 446 N VAL A 56D 25.610 48.868 9.016 1.00 30.28 N
|
||||
ATOM 447 CA VAL A 56D 25.278 47.464 8.936 1.00 30.80 C
|
||||
ATOM 448 C VAL A 56D 26.504 46.588 8.684 1.00 65.18 C
|
||||
ATOM 449 O VAL A 56D 27.082 46.538 7.616 1.00 31.22 O
|
||||
ATOM 450 CB VAL A 56D 24.104 47.217 7.973 1.00 46.38 C
|
||||
ATOM 451 CG1 VAL A 56D 24.562 47.175 6.517 1.00 64.25 C
|
||||
ATOM 452 CG2 VAL A 56D 23.430 45.913 8.324 1.00 41.05 C
|
||||
ATOM 453 N LYS A 56E 26.927 45.885 9.709 1.00 32.07 N
|
||||
ATOM 454 CA LYS A 56E 28.089 45.034 9.600 1.00 33.83 C
|
||||
ATOM 455 C LYS A 56E 27.784 43.617 10.073 1.00 26.57 C
|
||||
ATOM 456 O LYS A 56E 26.887 43.381 10.856 1.00 23.11 O
|
||||
ATOM 457 CB LYS A 56E 29.150 45.562 10.580 1.00 24.98 C
|
||||
ATOM 458 CG LYS A 56E 29.528 47.024 10.411 1.00 56.26 C
|
||||
ATOM 459 CD LYS A 56E 30.733 47.223 9.465 1.00100.00 C
|
||||
ATOM 460 CE LYS A 56E 30.415 47.974 8.156 1.00100.00 C
|
||||
ATOM 461 NZ LYS A 56E 30.878 47.300 6.922 1.00100.00 N
|
||||
ATOM 462 N PRO A 57 28.618 42.711 9.677 1.00 31.74 N
|
||||
ATOM 463 CA PRO A 57 28.533 41.324 10.100 1.00 30.22 C
|
||||
ATOM 464 C PRO A 57 28.844 41.214 11.584 1.00 24.56 C
|
||||
ATOM 465 O PRO A 57 29.574 42.010 12.109 1.00 22.29 O
|
||||
ATOM 466 CB PRO A 57 29.695 40.627 9.395 1.00 56.22 C
|
||||
ATOM 467 CG PRO A 57 30.582 41.730 8.819 1.00100.00 C
|
||||
ATOM 468 CD PRO A 57 29.703 42.961 8.705 1.00 57.16 C
|
||||
ATOM 469 N PHE A 58 28.273 40.220 12.248 1.00 17.63 N
|
||||
ATOM 470 CA PHE A 58 28.556 39.967 13.639 1.00 18.93 C
|
||||
ATOM 471 C PHE A 58 28.895 38.479 13.733 1.00 25.61 C
|
||||
ATOM 472 O PHE A 58 28.195 37.659 13.133 1.00 26.61 O
|
||||
ATOM 473 CB PHE A 58 27.305 40.192 14.482 1.00 17.79 C
|
||||
ATOM 474 CG PHE A 58 27.530 39.734 15.890 1.00 25.73 C
|
||||
ATOM 475 CD1 PHE A 58 28.200 40.537 16.816 1.00 25.33 C
|
||||
ATOM 476 CD2 PHE A 58 27.080 38.479 16.310 1.00 25.86 C
|
||||
ATOM 477 CE1 PHE A 58 28.407 40.112 18.135 1.00 17.65 C
|
||||
ATOM 478 CE2 PHE A 58 27.279 38.039 17.628 1.00 20.68 C
|
||||
ATOM 479 CZ PHE A 58 27.961 38.851 18.537 1.00 23.05 C
|
||||
ATOM 480 N PRO A 59 29.937 38.104 14.484 1.00 25.63 N
|
||||
ATOM 481 CA PRO A 59 30.784 38.992 15.209 1.00 25.99 C
|
||||
ATOM 482 C PRO A 59 31.647 39.704 14.228 1.00 49.28 C
|
||||
ATOM 483 O PRO A 59 31.863 39.264 13.106 1.00 28.39 O
|
||||
ATOM 484 CB PRO A 59 31.738 38.121 15.985 1.00 25.40 C
|
||||
ATOM 485 CG PRO A 59 31.704 36.771 15.325 1.00 25.66 C
|
||||
ATOM 486 CD PRO A 59 30.415 36.709 14.528 1.00 30.42 C
|
||||
ATOM 487 N SER A 60 32.184 40.798 14.653 1.00 49.75 N
|
||||
ATOM 488 CA SER A 60 33.009 41.550 13.738 1.00100.00 C
|
||||
ATOM 489 C SER A 60 34.406 41.011 13.645 1.00100.00 C
|
||||
ATOM 490 O SER A 60 34.934 40.769 12.543 1.00 95.05 O
|
||||
ATOM 491 CB SER A 60 33.118 42.996 14.188 1.00100.00 C
|
||||
ATOM 492 OG SER A 60 34.194 43.115 15.114 1.00100.00 O
|
||||
ATOM 493 N ASN A 61 34.965 40.865 14.851 1.00100.00 N
|
||||
ATOM 494 CA ASN A 61 36.322 40.475 15.074 1.00100.00 C
|
||||
ATOM 495 C ASN A 61 36.615 40.874 16.519 1.00100.00 C
|
||||
ATOM 496 O ASN A 61 36.488 42.053 16.901 1.00100.00 O
|
||||
ATOM 497 CB ASN A 61 37.166 41.359 14.114 1.00100.00 C
|
||||
ATOM 498 CG ASN A 61 38.647 41.049 13.964 1.00100.00 C
|
||||
ATOM 499 OD1 ASN A 61 39.421 41.895 13.468 1.00100.00 O
|
||||
ATOM 500 ND2 ASN A 61 39.046 39.835 14.348 1.00100.00 N
|
||||
TER 501 ASN A 61
|
||||
HETATM 502 O HOH A 100 16.567 43.265 4.042 1.00 34.53 O
|
||||
HETATM 503 O HOH A 101 20.456 38.947 9.389 1.00 23.99 O
|
||||
HETATM 504 O HOH A 102 12.849 38.495 16.591 1.00 22.30 O
|
||||
HETATM 505 O HOH A 103 13.926 40.856 20.884 1.00 41.05 O
|
||||
HETATM 506 O HOH A 104 18.819 40.954 20.655 1.00 19.73 O
|
||||
HETATM 507 O HOH A 105 22.693 27.151 27.634 1.00 70.09 O
|
||||
HETATM 508 O HOH A 106 21.061 42.196 21.789 1.00 41.39 O
|
||||
HETATM 509 O HOH A 107 18.782 42.676 18.500 1.00 18.57 O
|
||||
HETATM 510 O HOH A 108 16.220 42.191 21.534 1.00 50.13 O
|
||||
HETATM 511 O HOH A 109 17.337 35.292 25.464 1.00 39.26 O
|
||||
HETATM 512 O HOH A 112 10.684 35.559 22.027 1.00 57.92 O
|
||||
HETATM 513 O HOH A 113 20.062 26.858 12.663 1.00 44.33 O
|
||||
HETATM 514 O HOH A 114 21.057 25.359 22.646 1.00 20.07 O
|
||||
HETATM 515 O HOH A 115 10.987 37.712 13.387 1.00 53.83 O
|
||||
HETATM 516 O HOH A 116 21.175 25.792 25.461 1.00 45.82 O
|
||||
HETATM 517 O HOH A 117 26.070 29.114 11.027 1.00 22.17 O
|
||||
HETATM 518 O HOH A 118 11.734 37.820 3.909 1.00 69.47 O
|
||||
HETATM 519 O HOH A 119 11.313 40.892 19.018 1.00 47.45 O
|
||||
HETATM 520 O HOH A 120 9.440 37.991 19.579 1.00 59.14 O
|
||||
HETATM 521 O HOH A 121 12.308 39.937 22.921 1.00 66.69 O
|
||||
HETATM 522 O HOH A 123 31.715 37.994 27.757 1.00 35.80 O
|
||||
HETATM 523 O HOH A 124 33.332 38.551 25.542 1.00 72.97 O
|
||||
HETATM 524 O HOH A 125 28.935 43.074 23.912 1.00 34.25 O
|
||||
HETATM 525 O HOH A 126 29.860 40.122 23.720 1.00 32.71 O
|
||||
HETATM 526 O HOH A 127 15.525 33.748 9.130 1.00 31.50 O
|
||||
HETATM 527 O HOH A 128 31.988 41.342 17.207 1.00 59.78 O
|
||||
HETATM 528 O HOH A 129 29.634 43.327 14.724 1.00 33.16 O
|
||||
HETATM 529 O HOH A 130 22.330 39.552 29.588 1.00 65.61 O
|
||||
HETATM 530 O HOH A 131 27.765 44.818 28.495 1.00 38.62 O
|
||||
HETATM 531 O HOH A 133 24.462 47.460 17.919 1.00 23.88 O
|
||||
HETATM 532 O HOH A 134 24.899 49.304 19.604 1.00 47.82 O
|
||||
HETATM 533 O HOH A 135 26.021 28.115 30.069 1.00 59.83 O
|
||||
HETATM 534 O HOH A 136 18.018 27.146 28.371 1.00 70.16 O
|
||||
HETATM 535 O HOH A 138 16.935 29.765 26.527 1.00 48.67 O
|
||||
HETATM 536 O HOH A 139 18.048 29.690 2.604 1.00 43.98 O
|
||||
HETATM 537 O HOH A 141 31.065 26.910 15.705 1.00 64.63 O
|
||||
HETATM 538 O HOH A 142 30.020 29.019 13.276 1.00 57.01 O
|
||||
HETATM 539 O HOH A 143 29.845 26.873 22.152 1.00 79.81 O
|
||||
HETATM 540 O HOH A 146 13.383 39.438 6.579 1.00 63.02 O
|
||||
HETATM 541 O HOH A 147 20.711 27.622 2.096 1.00 49.53 O
|
||||
HETATM 542 O HOH A 148 14.196 30.133 28.935 1.00 79.60 O
|
||||
HETATM 543 O HOH A 150 28.792 35.220 12.803 1.00 70.46 O
|
||||
HETATM 544 O HOH A 151 27.559 30.392 9.833 1.00 74.79 O
|
||||
HETATM 545 O HOH A 152 28.329 26.679 12.467 1.00 58.31 O
|
||||
HETATM 546 O HOH A 154 27.463 36.350 10.486 1.00 61.38 O
|
||||
HETATM 547 O HOH A 156 18.107 32.722 3.682 1.00 53.96 O
|
||||
HETATM 548 O HOH A 161 25.605 26.383 11.780 1.00 58.16 O
|
||||
HETATM 549 O HOH A 162 16.433 43.785 10.736 1.00 59.32 O
|
||||
HETATM 550 O HOH A 163 10.518 36.164 16.394 1.00 64.24 O
|
||||
HETATM 551 O HOH A 166 19.795 28.946 27.147 1.00 45.05 O
|
||||
HETATM 552 O HOH A 171 13.409 41.652 13.265 1.00 61.60 O
|
||||
HETATM 553 O HOH A 174 27.287 32.431 11.584 1.00 64.21 O
|
||||
HETATM 554 O HOH A 180 23.741 29.905 2.072 1.00 58.63 O
|
||||
HETATM 555 O HOH A 181 32.794 51.457 17.245 1.00 65.72 O
|
||||
HETATM 556 O HOH A 183 9.101 40.801 20.870 1.00 71.78 O
|
||||
HETATM 557 O AHOH A 301 13.464 41.125 8.469 0.50 20.23 O
|
||||
HETATM 558 O BHOH A 301 12.554 42.700 8.853 0.50 26.40 O
|
||||
HETATM 559 O AHOH A 303 22.944 52.797 14.104 0.50 34.59 O
|
||||
HETATM 560 O BHOH A 303 22.676 52.579 15.869 0.50 32.63 O
|
||||
MASTER 259 0 0 3 3 0 0 6 559 1 0 6
|
||||
END
|
||||
33103
data/sample/1ttv.cif
33103
data/sample/1ttv.cif
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32275
data/sample/1ttv.pdb
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data/sample/1ttv.pdb
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8073
data/sample/2P0R.cif
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data/sample/2P0R.cif
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6218
data/sample/2P0R.pdb
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data/sample/2P0R.pdb
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3015
data/sample/3LKF.pdb
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data/sample/3LKF.pdb
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30184
data/sample/3VI4.cif
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data/sample/3VI4.cif
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24880
data/sample/3vi4.pdb
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data/sample/3vi4.pdb
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data/sample/4URL.pdb
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data/sample/4URL.pdb
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6295
data/sample/4bdf.cif
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data/sample/4bdf.cif
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5106
data/sample/4bdf.pdb
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data/sample/4bdf.pdb
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18555
data/sample/5RGF.cif
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data/sample/5RGF.cif
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3444
data/sample/5WA6.pdb
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data/sample/5WA6.pdb
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16636
data/sample/5rgf.pdb
16636
data/sample/5rgf.pdb
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20071
data/sample/6TL9.cif
20071
data/sample/6TL9.cif
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4494
data/sample/6X3P.cif
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data/sample/6X3P.cif
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37183
data/sample/6cs2.cif
37183
data/sample/6cs2.cif
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31154
data/sample/6cs2.pdb
31154
data/sample/6cs2.pdb
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17899
data/sample/6tl9.pdb
17899
data/sample/6tl9.pdb
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3007
data/sample/6x3p.pdb
3007
data/sample/6x3p.pdb
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4756
data/sample/7TAA.pdb
4756
data/sample/7TAA.pdb
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@@ -1,10 +0,0 @@
|
||||
2yex.pdb
|
||||
3ot3.pdb
|
||||
3pa3.pdb
|
||||
3pa4.pdb
|
||||
3tki.pdb
|
||||
4hyi.pdb
|
||||
4rvk.pdb
|
||||
5opb.pdb
|
||||
5opu.pdb
|
||||
5oq5.pdb
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@@ -1,184 +0,0 @@
|
||||
ATOM 1 C PTH 1 -8.641 4.782 5.052 0.00 0.00
|
||||
ATOM 2 C PTH 1 -8.641 4.782 6.052 0.00 0.00
|
||||
ATOM 3 C PTH 1 -8.641 5.782 6.052 0.00 0.00
|
||||
ATOM 4 C PTH 1 -7.641 4.782 5.052 0.00 0.00
|
||||
ATOM 5 C PTH 1 -7.641 4.782 6.052 0.00 0.00
|
||||
ATOM 6 C PTH 1 -7.641 5.782 3.052 0.00 0.00
|
||||
ATOM 7 C PTH 1 -7.641 5.782 4.052 0.00 0.00
|
||||
ATOM 8 C PTH 1 -7.641 5.782 6.052 0.00 0.00
|
||||
ATOM 9 C PTH 1 -7.641 6.782 7.052 0.00 0.00
|
||||
ATOM 10 C PTH 1 -6.641 4.782 3.052 0.00 0.00
|
||||
ATOM 11 C PTH 1 -6.641 4.782 4.052 0.00 0.00
|
||||
ATOM 12 C PTH 1 -6.641 5.782 3.052 0.00 0.00
|
||||
ATOM 13 C PTH 1 -6.641 5.782 4.052 0.00 0.00
|
||||
ATOM 14 C PTH 1 -6.641 5.782 5.052 0.00 0.00
|
||||
ATOM 15 C PTH 1 -6.641 5.782 6.052 0.00 0.00
|
||||
ATOM 16 C PTH 1 -6.641 5.782 7.052 0.00 0.00
|
||||
ATOM 17 C PTH 1 -6.641 6.782 3.052 0.00 0.00
|
||||
ATOM 18 C PTH 1 -6.641 6.782 4.052 0.00 0.00
|
||||
ATOM 19 C PTH 1 -6.641 6.782 7.052 0.00 0.00
|
||||
ATOM 20 C PTH 1 -6.641 20.782 12.052 0.00 0.00
|
||||
ATOM 21 C PTH 1 -5.641 4.782 4.052 0.00 0.00
|
||||
ATOM 22 C PTH 1 -5.641 5.782 3.052 0.00 0.00
|
||||
ATOM 23 C PTH 1 -5.641 5.782 4.052 0.00 0.00
|
||||
ATOM 24 C PTH 1 -5.641 5.782 5.052 0.00 0.00
|
||||
ATOM 25 C PTH 1 -5.641 6.782 4.052 0.00 0.00
|
||||
ATOM 26 C PTH 1 -5.641 6.782 5.052 0.00 0.00
|
||||
ATOM 27 C PTH 1 -4.641 5.782 4.052 0.00 0.00
|
||||
ATOM 28 C PTH 1 -4.641 5.782 5.052 0.00 0.00
|
||||
ATOM 29 C PTH 1 -4.641 6.782 4.052 0.00 0.00
|
||||
ATOM 30 C PTH 1 -2.641 12.782 -14.948 0.00 0.00
|
||||
ATOM 31 C PTH 1 -2.641 13.782 -14.948 0.00 0.00
|
||||
ATOM 32 C PTH 1 -2.641 13.782 -13.948 0.00 0.00
|
||||
ATOM 33 C PTH 1 -1.641 12.782 -14.948 0.00 0.00
|
||||
ATOM 34 C PTH 1 -1.641 13.782 -15.948 0.00 0.00
|
||||
ATOM 35 C PTH 1 -1.641 13.782 -14.948 0.00 0.00
|
||||
ATOM 36 C PTH 1 -0.641 11.782 -15.948 0.00 0.00
|
||||
ATOM 37 C PTH 1 -0.641 12.782 -15.948 0.00 0.00
|
||||
ATOM 38 C PTH 1 0.359 11.782 -15.948 0.00 0.00
|
||||
ATOM 39 C PTH 1 1.359 7.782 18.052 0.00 0.00
|
||||
ATOM 40 C PTH 1 1.359 7.782 19.052 0.00 0.00
|
||||
ATOM 41 C PTH 1 1.359 8.782 19.052 0.00 0.00
|
||||
ATOM 42 C PTH 1 1.359 8.782 20.052 0.00 0.00
|
||||
ATOM 43 C PTH 1 1.359 26.782 -9.948 0.00 0.00
|
||||
ATOM 44 C PTH 1 2.359 6.782 18.052 0.00 0.00
|
||||
ATOM 45 C PTH 1 2.359 7.782 18.052 0.00 0.00
|
||||
ATOM 46 C PTH 1 2.359 7.782 19.052 0.00 0.00
|
||||
ATOM 47 C PTH 1 2.359 8.782 19.052 0.00 0.00
|
||||
ATOM 48 C PTH 1 2.359 8.782 20.052 0.00 0.00
|
||||
ATOM 49 C PTH 1 3.359 4.782 17.052 0.00 0.00
|
||||
ATOM 50 C PTH 1 3.359 5.782 17.052 0.00 0.00
|
||||
ATOM 51 C PTH 1 3.359 5.782 18.052 0.00 0.00
|
||||
ATOM 52 C PTH 1 3.359 6.782 17.052 0.00 0.00
|
||||
ATOM 53 C PTH 1 3.359 6.782 18.052 0.00 0.00
|
||||
ATOM 54 C PTH 1 3.359 8.782 19.052 0.00 0.00
|
||||
ATOM 55 C PTH 1 3.359 8.782 20.052 0.00 0.00
|
||||
ATOM 56 C PTH 1 3.359 9.782 20.052 0.00 0.00
|
||||
ATOM 57 C PTH 1 3.359 19.782 -13.948 0.00 0.00
|
||||
ATOM 58 C PTH 1 3.359 19.782 -12.948 0.00 0.00
|
||||
ATOM 59 C PTH 1 3.359 20.782 -12.948 0.00 0.00
|
||||
ATOM 60 C PTH 1 3.359 21.782 -12.948 0.00 0.00
|
||||
ATOM 61 C PTH 1 3.359 21.782 -11.948 0.00 0.00
|
||||
ATOM 62 C PTH 1 4.359 4.782 16.052 0.00 0.00
|
||||
ATOM 63 C PTH 1 4.359 4.782 17.052 0.00 0.00
|
||||
ATOM 64 C PTH 1 4.359 5.782 15.052 0.00 0.00
|
||||
ATOM 65 C PTH 1 4.359 5.782 16.052 0.00 0.00
|
||||
ATOM 66 C PTH 1 4.359 5.782 17.052 0.00 0.00
|
||||
ATOM 67 C PTH 1 4.359 5.782 18.052 0.00 0.00
|
||||
ATOM 68 C PTH 1 4.359 6.782 16.052 0.00 0.00
|
||||
ATOM 69 C PTH 1 4.359 6.782 17.052 0.00 0.00
|
||||
ATOM 70 C PTH 1 4.359 8.782 19.052 0.00 0.00
|
||||
ATOM 71 C PTH 1 4.359 8.782 20.052 0.00 0.00
|
||||
ATOM 72 C PTH 1 4.359 9.782 19.052 0.00 0.00
|
||||
ATOM 73 C PTH 1 4.359 9.782 20.052 0.00 0.00
|
||||
ATOM 74 C PTH 1 4.359 20.782 -12.948 0.00 0.00
|
||||
ATOM 75 C PTH 1 4.359 21.782 -12.948 0.00 0.00
|
||||
ATOM 76 C PTH 1 5.359 4.782 15.052 0.00 0.00
|
||||
ATOM 77 C PTH 1 5.359 5.782 15.052 0.00 0.00
|
||||
ATOM 78 C PTH 1 5.359 5.782 16.052 0.00 0.00
|
||||
ATOM 79 C PTH 1 6.359 5.782 -0.948 0.00 0.00
|
||||
ATOM 80 C PTH 1 6.359 5.782 0.052 0.00 0.00
|
||||
ATOM 81 C PTH 1 6.359 5.782 1.052 0.00 0.00
|
||||
ATOM 82 C PTH 1 6.359 6.782 0.052 0.00 0.00
|
||||
ATOM 83 C PTH 1 6.359 6.782 1.052 0.00 0.00
|
||||
ATOM 84 C PTH 1 6.359 7.782 0.052 0.00 0.00
|
||||
ATOM 85 C PTH 1 6.359 7.782 1.052 0.00 0.00
|
||||
ATOM 86 C PTH 1 7.359 -0.218 -1.948 0.00 0.00
|
||||
ATOM 87 C PTH 1 7.359 0.782 -1.948 0.00 0.00
|
||||
ATOM 88 C PTH 1 7.359 5.782 -0.948 0.00 0.00
|
||||
ATOM 89 C PTH 1 7.359 5.782 0.052 0.00 0.00
|
||||
ATOM 90 C PTH 1 7.359 5.782 1.052 0.00 0.00
|
||||
ATOM 91 C PTH 1 7.359 6.782 -0.948 0.00 0.00
|
||||
ATOM 92 C PTH 1 7.359 6.782 0.052 0.00 0.00
|
||||
ATOM 93 C PTH 1 7.359 6.782 1.052 0.00 0.00
|
||||
ATOM 94 C PTH 1 7.359 6.782 16.052 0.00 0.00
|
||||
ATOM 95 C PTH 1 7.359 7.782 -0.948 0.00 0.00
|
||||
ATOM 96 C PTH 1 7.359 7.782 0.052 0.00 0.00
|
||||
ATOM 97 C PTH 1 7.359 7.782 16.052 0.00 0.00
|
||||
ATOM 98 C PTH 1 7.359 7.782 17.052 0.00 0.00
|
||||
ATOM 99 C PTH 1 7.359 8.782 17.052 0.00 0.00
|
||||
ATOM 100 C PTH 1 7.359 8.782 18.052 0.00 0.00
|
||||
ATOM 101 C PTH 1 7.359 9.782 18.052 0.00 0.00
|
||||
ATOM 102 C PTH 1 7.359 9.782 19.052 0.00 0.00
|
||||
ATOM 103 C PTH 1 8.359 -1.218 -2.948 0.00 0.00
|
||||
ATOM 104 C PTH 1 8.359 -1.218 -1.948 0.00 0.00
|
||||
ATOM 105 C PTH 1 8.359 -1.218 -0.948 0.00 0.00
|
||||
ATOM 106 C PTH 1 8.359 -0.218 -2.948 0.00 0.00
|
||||
ATOM 107 C PTH 1 8.359 -0.218 -1.948 0.00 0.00
|
||||
ATOM 108 C PTH 1 8.359 -0.218 -0.948 0.00 0.00
|
||||
ATOM 109 C PTH 1 8.359 0.782 -2.948 0.00 0.00
|
||||
ATOM 110 C PTH 1 8.359 0.782 -1.948 0.00 0.00
|
||||
ATOM 111 C PTH 1 8.359 4.782 15.052 0.00 0.00
|
||||
ATOM 112 C PTH 1 8.359 5.782 16.052 0.00 0.00
|
||||
ATOM 113 C PTH 1 8.359 6.782 -0.948 0.00 0.00
|
||||
ATOM 114 C PTH 1 8.359 6.782 16.052 0.00 0.00
|
||||
ATOM 115 C PTH 1 8.359 6.782 17.052 0.00 0.00
|
||||
ATOM 116 C PTH 1 8.359 7.782 -0.948 0.00 0.00
|
||||
ATOM 117 C PTH 1 8.359 7.782 16.052 0.00 0.00
|
||||
ATOM 118 C PTH 1 8.359 7.782 17.052 0.00 0.00
|
||||
ATOM 119 C PTH 1 8.359 8.782 -0.948 0.00 0.00
|
||||
ATOM 120 C PTH 1 8.359 8.782 18.052 0.00 0.00
|
||||
ATOM 121 C PTH 1 8.359 9.782 17.052 0.00 0.00
|
||||
ATOM 122 C PTH 1 8.359 9.782 18.052 0.00 0.00
|
||||
ATOM 123 C PTH 1 9.359 -2.218 -1.948 0.00 0.00
|
||||
ATOM 124 C PTH 1 9.359 -1.218 -2.948 0.00 0.00
|
||||
ATOM 125 C PTH 1 9.359 -1.218 -1.948 0.00 0.00
|
||||
ATOM 126 C PTH 1 9.359 -1.218 -0.948 0.00 0.00
|
||||
ATOM 127 C PTH 1 9.359 -0.218 -2.948 0.00 0.00
|
||||
ATOM 128 C PTH 1 9.359 -0.218 -1.948 0.00 0.00
|
||||
ATOM 129 C PTH 1 9.359 0.782 -2.948 0.00 0.00
|
||||
ATOM 130 C PTH 1 9.359 5.782 15.052 0.00 0.00
|
||||
ATOM 131 C PTH 1 9.359 6.782 16.052 0.00 0.00
|
||||
ATOM 132 C PTH 1 9.359 7.782 -14.948 0.00 0.00
|
||||
ATOM 133 C PTH 1 9.359 17.782 -6.948 0.00 0.00
|
||||
ATOM 134 C PTH 1 9.359 18.782 -6.948 0.00 0.00
|
||||
ATOM 135 C PTH 1 9.359 24.782 -0.948 0.00 0.00
|
||||
ATOM 136 C PTH 1 10.359 6.782 16.052 0.00 0.00
|
||||
ATOM 137 C PTH 1 10.359 7.782 16.052 0.00 0.00
|
||||
ATOM 138 C PTH 1 10.359 10.782 15.052 0.00 0.00
|
||||
ATOM 139 C PTH 1 10.359 17.782 -6.948 0.00 0.00
|
||||
ATOM 140 C PTH 1 10.359 17.782 -5.948 0.00 0.00
|
||||
ATOM 141 C PTH 1 10.359 18.782 -6.948 0.00 0.00
|
||||
ATOM 142 C PTH 1 10.359 18.782 -5.948 0.00 0.00
|
||||
ATOM 143 C PTH 1 10.359 18.782 -4.948 0.00 0.00
|
||||
ATOM 144 C PTH 1 10.359 18.782 -3.948 0.00 0.00
|
||||
ATOM 145 C PTH 1 10.359 19.782 -3.948 0.00 0.00
|
||||
ATOM 146 C PTH 1 10.359 24.782 -0.948 0.00 0.00
|
||||
ATOM 147 C PTH 1 10.359 25.782 -0.948 0.00 0.00
|
||||
ATOM 148 C PTH 1 11.359 7.782 15.052 0.00 0.00
|
||||
ATOM 149 C PTH 1 11.359 8.782 15.052 0.00 0.00
|
||||
ATOM 150 C PTH 1 11.359 9.782 15.052 0.00 0.00
|
||||
ATOM 151 C PTH 1 11.359 10.782 14.052 0.00 0.00
|
||||
ATOM 152 C PTH 1 11.359 17.782 -6.948 0.00 0.00
|
||||
ATOM 153 C PTH 1 11.359 17.782 -5.948 0.00 0.00
|
||||
ATOM 154 C PTH 1 11.359 18.782 -6.948 0.00 0.00
|
||||
ATOM 155 C PTH 1 11.359 18.782 -5.948 0.00 0.00
|
||||
ATOM 156 C PTH 1 11.359 18.782 -4.948 0.00 0.00
|
||||
ATOM 157 C PTH 1 11.359 18.782 -3.948 0.00 0.00
|
||||
ATOM 158 C PTH 1 11.359 19.782 -5.948 0.00 0.00
|
||||
ATOM 159 C PTH 1 11.359 19.782 -4.948 0.00 0.00
|
||||
ATOM 160 C PTH 1 11.359 19.782 -3.948 0.00 0.00
|
||||
ATOM 161 C PTH 1 11.359 19.782 -2.948 0.00 0.00
|
||||
ATOM 162 C PTH 1 11.359 20.782 -3.948 0.00 0.00
|
||||
ATOM 163 C PTH 1 11.359 20.782 -2.948 0.00 0.00
|
||||
ATOM 164 C PTH 1 11.359 21.782 -0.948 0.00 0.00
|
||||
ATOM 165 C PTH 1 11.359 22.782 -0.948 0.00 0.00
|
||||
ATOM 166 C PTH 1 12.359 8.782 14.052 0.00 0.00
|
||||
ATOM 167 C PTH 1 12.359 8.782 15.052 0.00 0.00
|
||||
ATOM 168 C PTH 1 12.359 9.782 15.052 0.00 0.00
|
||||
ATOM 169 C PTH 1 12.359 19.782 -4.948 0.00 0.00
|
||||
ATOM 170 C PTH 1 12.359 20.782 -2.948 0.00 0.00
|
||||
ATOM 171 C PTH 1 12.359 21.782 -1.948 0.00 0.00
|
||||
ATOM 172 C PTH 1 12.359 21.782 -0.948 0.00 0.00
|
||||
ATOM 173 C PTH 1 12.359 22.782 -1.948 0.00 0.00
|
||||
ATOM 174 C PTH 1 12.359 22.782 -0.948 0.00 0.00
|
||||
ATOM 175 C PTH 1 12.359 22.782 0.052 0.00 0.00
|
||||
ATOM 176 C PTH 1 12.359 23.782 -0.948 0.00 0.00
|
||||
ATOM 177 C PTH 1 13.359 13.782 27.052 0.00 0.00
|
||||
ATOM 178 C PTH 1 13.359 13.782 28.052 0.00 0.00
|
||||
ATOM 179 C PTH 1 13.359 22.782 -0.948 0.00 0.00
|
||||
ATOM 180 C PTH 1 14.359 17.782 -7.948 0.00 0.00
|
||||
ATOM 181 C PTH 1 15.359 16.782 -8.948 0.00 0.00
|
||||
ATOM 182 C PTH 1 15.359 16.782 -7.948 0.00 0.00
|
||||
ATOM 183 C PTH 1 15.359 17.782 -8.948 0.00 0.00
|
||||
ATOM 184 C PTH 1 15.359 17.782 -7.948 0.00 0.00
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@@ -1,10 +0,0 @@
|
||||
0.215480
|
||||
0.271399
|
||||
0.217237
|
||||
0.212487
|
||||
0.221198
|
||||
0.217482
|
||||
0.234323
|
||||
0.224301
|
||||
0.218361
|
||||
0.211592
|
||||
@@ -1,3 +0,0 @@
|
||||
data/sample/3LKF.pdb pc
|
||||
data/sample/1ATP.pdb atp
|
||||
data/sample/7TAA.pdb abc
|
||||
@@ -55,6 +55,8 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
|
||||
#define M_DB_RUN 0 /**< default value for running fpocket for populating a database, 0 default*/
|
||||
|
||||
#define M_MAX_CHAINS_DELETE 20
|
||||
#define M_MAX_CHAIN_NAME_LENGTH 20
|
||||
#define M_MAX_LIG_RESNAME_LENGTH 20
|
||||
|
||||
#define M_MIN_AS_DENSITY 0.7
|
||||
|
||||
@@ -184,8 +186,8 @@ typedef struct s_fparams
|
||||
char custom_ligand[M_MAX_PDB_NAME_LEN]; /**container for custom pocket detection using a particular ligand*/
|
||||
char custom_pocket_arg[M_MAX_CUSTOM_POCKET_LEN];
|
||||
char **pdb_lst;
|
||||
char xlig_chain_code[3];
|
||||
char xlig_resname[3];
|
||||
char *xlig_chain_code;
|
||||
char *xlig_resname;
|
||||
int xlig_resnumber;
|
||||
int xpocket_n; /**number of residues defining the pocket to consider*/
|
||||
char *xpocket_chain_code;
|
||||
@@ -204,7 +206,8 @@ typedef struct s_fparams
|
||||
to be an apolar a-sphere */
|
||||
nb_mcv_iter, /**< Number of iteration for the Monte Carlo volume
|
||||
calculation */
|
||||
basic_volume_div, /**< Box division factor for basic volume calculation */
|
||||
basic_volume_div; /**< Box division factor for basic volume calculation */
|
||||
unsigned short
|
||||
min_pock_nb_asph; /**< Minimump number of alpha spheres per pocket */
|
||||
|
||||
float clust_max_dist, /**< First clustering distance criteria */
|
||||
@@ -214,8 +217,10 @@ typedef struct s_fparams
|
||||
asph_min_size, /**< Minimum size of alpha spheres to keep */
|
||||
min_as_density, /**<Minimum alpha sphere density for a pocket to be retained*/
|
||||
asph_max_size; /**< Maximum size of alpha spheres to keep */
|
||||
char chain_delete[M_MAX_CHAINS_DELETE]; /*chosen chain to delete before calculation*/
|
||||
char chain_as_ligand[M_MAX_CHAINS_DELETE];
|
||||
char *chain_delete[M_MAX_CHAINS_DELETE]; /*chosen chain to delete before calculation*/
|
||||
unsigned short n_chains_to_delete;
|
||||
unsigned short n_chains_as_ligand;
|
||||
char *chain_as_ligand[M_MAX_CHAINS_DELETE];
|
||||
int chain_is_kept; /* To choose if we keep the chains or not*/
|
||||
char write_par[10]; /*write mode : d -> default | b -> both pdb and mmcif | p ->pdb | m -> mmcif*/
|
||||
|
||||
|
||||
@@ -31,7 +31,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
|
||||
/* --------------------------PROTOTYPES---------------------------------------*/
|
||||
|
||||
void refinePockets(c_lst_pockets *pockets, s_fparams *params);
|
||||
void apply_clustering(c_lst_pockets *pockets, s_fparams *params);
|
||||
void apply_clustering(c_lst_pockets *pockets);
|
||||
void reIndexPockets(c_lst_pockets *pockets);
|
||||
void dropSmallNpolarPockets(c_lst_pockets *pockets, s_fparams *params);
|
||||
void drop_tiny(c_lst_pockets *pockets, s_fparams *params) ;
|
||||
|
||||
@@ -146,6 +146,6 @@ void fill_coord_grid(s_pdb *pdb);
|
||||
|
||||
|
||||
short get_mm_type_from_element(char *symbol);
|
||||
int chains_to_delete(char *chains_selected, char current_line_chain, int is_chain_kept);
|
||||
int is_ligand(char *chains_selected, char current_line_chain);
|
||||
int chains_to_delete(char *chains_selected[20], char *current_line_chain, int is_chain_kept,unsigned short n_chains_to_delete);
|
||||
int is_ligand(char *chains_selected[20], char *current_line_chain, unsigned short n_chains_as_ligand);
|
||||
#endif
|
||||
|
||||
Binary file not shown.
Binary file not shown.
@@ -89,6 +89,8 @@ s_fparams *init_def_fparams(void)
|
||||
par->write_par[0] = 'd';
|
||||
par->xpocket_n = 0;
|
||||
par->min_n_explicit_pocket_atoms = M_MIN_N_EXPLICIT_POCKET;
|
||||
par->n_chains_to_delete=0;
|
||||
par->n_chains_as_ligand=0;
|
||||
return par;
|
||||
}
|
||||
|
||||
@@ -122,7 +124,7 @@ s_fparams *get_fpocket_args(int nargs, char **args)
|
||||
char *apt;
|
||||
char *residue_string[M_MAX_CUSTOM_POCKET_LEN];
|
||||
short custom_ligand_i = 0;
|
||||
|
||||
const char *separators = ",:";
|
||||
static struct option fplong_options[] = {/*long options args located in fparams.h*/
|
||||
{"file", required_argument, 0, M_PAR_PDB_FILE},
|
||||
{"min_alpha_size", required_argument, 0, M_PAR_MIN_ASHAPE_SIZE},
|
||||
@@ -185,54 +187,53 @@ s_fparams *get_fpocket_args(int nargs, char **args)
|
||||
case M_PAR_CHAIN_AS_LIGAND: /*option with -a "name of the chain" to be specified as a ligand*/
|
||||
/*select the chains as ligand*/
|
||||
status++;
|
||||
strcpy(par->chain_as_ligand, optarg); /*par->chain_as_ligand contains the arg given in cmd line*/
|
||||
const char *separatorss = ","; /* defining separators*/
|
||||
pt = strtok(par->chain_as_ligand, separatorss);
|
||||
pt = strtok(optarg, separators);
|
||||
int nn = 0;
|
||||
while (pt != NULL)
|
||||
{
|
||||
strncpy(&(par->chain_as_ligand[nn]), pt, 1);
|
||||
par->chain_as_ligand[nn] = (char *)malloc((M_MAX_CHAIN_NAME_LENGTH + 1) * sizeof(char));
|
||||
strncpy(par->chain_as_ligand[nn], pt, M_MAX_CHAIN_NAME_LENGTH);
|
||||
par->chain_as_ligand[nn][M_MAX_CHAIN_NAME_LENGTH]='\0';
|
||||
nn++;
|
||||
pt = strtok(NULL, separatorss);
|
||||
pt = strtok(NULL, separators);
|
||||
}
|
||||
par->n_chains_as_ligand=nn;
|
||||
par->xlig_resnumber = 0;
|
||||
// printf("lig %s\n",par->chain_as_ligand);
|
||||
break;
|
||||
|
||||
case M_PAR_DROP_CHAINS: /*option with -c "name of the chains"*/
|
||||
/*drop the selected chains from the pdb file*/
|
||||
strcpy(par->chain_delete, optarg); /*par->custom_ligand contains the arg given in cmd line*/
|
||||
// printf("%s and %s",par->custom_ligand,optarg);
|
||||
const char *separators = ",:"; /* defining separators for drop chains args*/
|
||||
pt = strtok(par->chain_delete, separators);
|
||||
pt = strtok(optarg, separators);
|
||||
int n = 0;
|
||||
while (pt != NULL)
|
||||
{
|
||||
strncpy(&(par->chain_delete[n]), pt, 1);
|
||||
par->chain_delete[n] = (char *)malloc((M_MAX_CHAIN_NAME_LENGTH + 1) * sizeof(char));
|
||||
strncpy(par->chain_delete[n], pt, M_MAX_CHAIN_NAME_LENGTH);
|
||||
par->chain_delete[n][M_MAX_CHAIN_NAME_LENGTH]='\0';
|
||||
|
||||
n++;
|
||||
pt = strtok(NULL, separators);
|
||||
}
|
||||
par->chain_is_kept = 0;
|
||||
|
||||
// printf("%s\n",par->chain_delete);
|
||||
par->n_chains_to_delete=n;
|
||||
status++;
|
||||
break;
|
||||
|
||||
case M_PAR_KEEP_CHAINS: /*option with -k "name of the chains"*/
|
||||
/*drop the selected chains from the pdb file*/
|
||||
|
||||
strcpy(par->chain_delete, optarg); /*par->custom_ligand contains the arg given in cmd line*/
|
||||
// printf("%s and %s",par->custom_ligand,optarg);
|
||||
const char *separator = ",:"; /* defining separators for drop chains args*/
|
||||
pt = strtok(par->chain_delete, separator);
|
||||
pt = strtok(optarg, separators);
|
||||
int nk = 0;
|
||||
while (pt != NULL)
|
||||
{
|
||||
strncpy(&(par->chain_delete[nk]), pt, 1);
|
||||
|
||||
par->chain_delete[nk] = (char *)malloc((M_MAX_CHAIN_NAME_LENGTH + 1) * sizeof(char));
|
||||
strncpy(par->chain_delete[nk], pt, M_MAX_CHAIN_NAME_LENGTH);
|
||||
par->chain_delete[nk][M_MAX_CHAIN_NAME_LENGTH]='\0';
|
||||
nk++;
|
||||
pt = strtok(NULL, separator);
|
||||
pt = strtok(NULL, separators);
|
||||
}
|
||||
par->n_chains_to_delete=nk;
|
||||
// printf("%s\n",par->chain_delete);
|
||||
par->chain_is_kept = 1;
|
||||
status++;
|
||||
@@ -246,26 +247,29 @@ s_fparams *get_fpocket_args(int nargs, char **args)
|
||||
|
||||
status++;
|
||||
|
||||
strcpy(par->custom_ligand, optarg);
|
||||
// strcpy(par->custom_ligand, optarg);
|
||||
// printf("%s and %s",par->custom_ligand,optarg);
|
||||
pt = strtok(par->custom_ligand, ":");
|
||||
pt = strtok(optarg, ":");
|
||||
|
||||
while (pt != NULL)
|
||||
{
|
||||
custom_ligand_i++;
|
||||
if (custom_ligand_i == 1)
|
||||
par->xlig_resnumber = atoi(pt);
|
||||
else if (custom_ligand_i == 2)
|
||||
strncpy(&(par->xlig_resname), pt, 3);
|
||||
else if (custom_ligand_i == 3)
|
||||
strncpy(&(par->xlig_chain_code), pt, 1);
|
||||
/*int a = atoi(pt);
|
||||
printf("%d\n", a);*/
|
||||
else if (custom_ligand_i == 2){
|
||||
par->xlig_resname= (char *)malloc((M_MAX_LIG_RESNAME_LENGTH + 1) * sizeof(char));
|
||||
strncpy(par->xlig_resname, pt, M_MAX_LIG_RESNAME_LENGTH);
|
||||
par->xlig_resname[M_MAX_LIG_RESNAME_LENGTH]='\0';
|
||||
}
|
||||
else if (custom_ligand_i == 3){
|
||||
par->xlig_chain_code= (char *)malloc((M_MAX_CHAIN_NAME_LENGTH + 1) * sizeof(char));
|
||||
strncpy(par->xlig_chain_code, pt, M_MAX_CHAIN_NAME_LENGTH);
|
||||
par->xlig_chain_code[M_MAX_CHAIN_NAME_LENGTH]='\0';
|
||||
}
|
||||
pt = strtok(NULL, ":");
|
||||
}
|
||||
|
||||
break;
|
||||
|
||||
case M_PAR_CUSTOM_POCKET:
|
||||
|
||||
// parse pocket specification that has to be given as
|
||||
@@ -292,7 +296,7 @@ s_fparams *get_fpocket_args(int nargs, char **args)
|
||||
strcpy(&residue_string, pt);
|
||||
rest2 = residue_string;
|
||||
apti = 0;
|
||||
while (apt = strtok_r(rest2, ":", &rest2))
|
||||
while ((apt = strtok_r(rest2, ":", &rest2)))
|
||||
{
|
||||
switch (apti)
|
||||
{
|
||||
@@ -971,10 +975,10 @@ void print_pocket_usage(FILE *f)
|
||||
fprintf(f, "\t-%c --%s (string)\t\t: String specifying a ligand like: \n\
|
||||
\t\t\t\t\t\t residuenumber:residuename:chain_code (ie. 1224:PU8:A).\t\n",
|
||||
M_PAR_CUSTOM_LIGAND, M_PAR_CUSTOM_LIGAND_LONG);
|
||||
fprintf(f, "\t-%c --%s (string)\t\t: String specifying a pocket like: \n\
|
||||
fprintf(f, "\t-%c --%s (string)\t\t: String specifying a pocket like: \n\
|
||||
\t\t\t\t\t\t residuenumber1:insertion_code1('-' if empty):chain_code1.residuenumber2:insertion_code2:chain_code2 (ie. 138:-:A.139:-:A).\t\n",
|
||||
M_PAR_CUSTOM_POCKET, M_PAR_CUSTOM_POCKET_LONG);
|
||||
fprintf(f, "\t-%c --%s (int)\t: If explicit pocket provided, minimum number \n\
|
||||
fprintf(f, "\t-%c --%s (int)\t: If explicit pocket provided, minimum number \n\
|
||||
\t\t\t\t\t\t of atoms of an alpha sphere that have to be in the selected pocket.\t\n",
|
||||
M_PAR_MIN_N_EXPLICIT_POCKET, M_PAR_MIN_N_EXPLICIT_POCKET_LONG);
|
||||
fprintf(f, "\t-%c --%s (char)\t\t: Character specifying a chain as a ligand\t\n", M_PAR_CHAIN_AS_LIGAND, M_PAR_CHAIN_AS_LIGAND_LONG);
|
||||
|
||||
@@ -76,7 +76,7 @@ int main(int argc, char *argv[])
|
||||
}
|
||||
else
|
||||
{
|
||||
if (params->pdb_path == NULL || strlen(params->pdb_path) <= 0)
|
||||
if (!params->pdb_path[0] || strlen(params->pdb_path) <= 0)
|
||||
{
|
||||
fprintf(stdout, "! Invalid pdb name given.\n");
|
||||
print_pocket_usage(stdout);
|
||||
@@ -222,8 +222,10 @@ void process_pdb(char *pdbname, s_fparams *params)
|
||||
print_number_of_objects_in_memory();
|
||||
}
|
||||
}
|
||||
else
|
||||
fprintf(stderr, "! PDB reading failed!\n");
|
||||
else {
|
||||
fprintf(stderr, "! Structure reading failed!\n");
|
||||
exit( EXIT_FAILURE );
|
||||
}
|
||||
}
|
||||
|
||||
s_pdb *open_file_format(char *fpath, const char *ligan, const int keep_lig, int model_number, s_fparams *par)
|
||||
|
||||
@@ -165,7 +165,7 @@ c_lst_pockets *search_pocket(s_pdb *pdb, s_fparams *params, s_pdb *pdb_w_lig)
|
||||
fflush(DEBUG_STREAM);
|
||||
}
|
||||
|
||||
apply_clustering(pockets, params);
|
||||
apply_clustering(pockets);
|
||||
if (DEBUG)
|
||||
{
|
||||
fprintf(DEBUG_STREAM, "applied clustering to pockets");
|
||||
@@ -216,7 +216,7 @@ c_lst_pockets *search_pocket(s_pdb *pdb, s_fparams *params, s_pdb *pdb_w_lig)
|
||||
print_number_of_objects_in_memory();
|
||||
// int i;
|
||||
|
||||
if (params->fpocket_running && params->flag_do_grid_calculations && params->topology_path)
|
||||
if (params->fpocket_running && params->flag_do_grid_calculations && params->topology_path[0])
|
||||
calculate_pocket_energy_grids(pockets, params, pdb);
|
||||
// params->fpocket_running &&
|
||||
}
|
||||
|
||||
@@ -256,7 +256,7 @@ s_mdparams* get_mdpocket_args(int nargs, char **args) {
|
||||
par = NULL;
|
||||
print_mdpocket_usage(stdout);
|
||||
}
|
||||
} else if ((!traj_file_defined || !traj_format_defined || !par->fpar->pdb_path)) {
|
||||
} else if ((!traj_file_defined || !traj_format_defined || !par->fpar->pdb_path[0])) {
|
||||
fprintf(stdout, "! No input file given... Try again :).%d %d %s\n",traj_file_defined,traj_format_defined,par->fpar->pdb_path);
|
||||
free_mdparams(par);
|
||||
par = NULL;
|
||||
|
||||
@@ -265,10 +265,13 @@ char *pte_get_element_from_number(int atomicnumber)
|
||||
|
||||
tmp[0] = ST_pte_symbol[atomicnumber][0] ;
|
||||
tmp[1] = ST_pte_symbol[atomicnumber][1] ;
|
||||
tmp[2] = '\0';
|
||||
return tmp;
|
||||
}
|
||||
return -1 ;
|
||||
} else {
|
||||
tmp[0]='-';
|
||||
tmp[1]='1';
|
||||
}
|
||||
tmp[2]='\0';
|
||||
return tmp;
|
||||
}
|
||||
|
||||
/**
|
||||
|
||||
@@ -42,7 +42,7 @@ int run_qconvex(FILE *fin,FILE *fout) {
|
||||
boolT ismalloc;
|
||||
|
||||
int argc=2;
|
||||
char *argv[2];
|
||||
const char *argv[2];
|
||||
argv[0]=malloc(sizeof(char)*200);
|
||||
argv[0]="src/qhull/qconvex\0";
|
||||
argv[1]=malloc(sizeof(char)*2);
|
||||
|
||||
@@ -239,7 +239,7 @@ int run_qvoronoi(FILE *fin,FILE *fout) {
|
||||
coordT *points;
|
||||
boolT ismalloc;
|
||||
int argc=6;
|
||||
char *argv[6];
|
||||
const char *argv[6];
|
||||
argv[0]=malloc(sizeof(char)*200);
|
||||
argv[0]="src/qhull/qvoronoi\0";
|
||||
argv[1]=malloc(sizeof(char)*2);
|
||||
|
||||
@@ -56,7 +56,7 @@ s_pdb *open_mmcif(char *fpath, const char *ligan, const int keep_lig, int model_
|
||||
|
||||
molfile_pdbxplugin_init();
|
||||
molfile_pdbxplugin_register(NULL, register_cb);
|
||||
char *filetype = "cif";
|
||||
const char *filetype = "cif";
|
||||
int inatoms; /*number of atoms in the file determined by molfile api*/
|
||||
// printf("%s | %s |%d", fpath, filetype, inatoms);
|
||||
// printf("\n");
|
||||
@@ -68,8 +68,11 @@ s_pdb *open_mmcif(char *fpath, const char *ligan, const int keep_lig, int model_
|
||||
int rc2;
|
||||
int j;
|
||||
int k;
|
||||
|
||||
h_in = api->open_file_read(fpath, filetype, &inatoms);
|
||||
if(inatoms==0){
|
||||
fprintf(stderr, "! Structure reading failed or file is empty!\n");
|
||||
exit( EXIT_FAILURE );
|
||||
}
|
||||
at_in = (molfile_atom_t *)malloc(inatoms * sizeof(molfile_atom_t));
|
||||
ts_in.coords = (float *)malloc(3 * inatoms * sizeof(float)); /*allocating space for the coords*/
|
||||
rc2 = api->read_structure(h_in, &optflags, at_in);
|
||||
@@ -79,15 +82,14 @@ s_pdb *open_mmcif(char *fpath, const char *ligan, const int keep_lig, int model_
|
||||
model_flag = 1;
|
||||
for (i = 0; i < inatoms; i++) /*loop to go through all atoms*/
|
||||
{
|
||||
|
||||
if (at_in[i].altloc[0] == '.' || at_in[i].altloc[0] == '\0')
|
||||
at_in[i].altloc[0] = ' ';
|
||||
if (at_in[i].modelnumber == model_number && !strncmp(at_in[i].atom_type, "ATOM", 4) && !is_ligand(par->chain_as_ligand, at_in[i].chain[0]))
|
||||
if (at_in[i].modelnumber == model_number && !strncmp(at_in[i].atom_type, "ATOM", 4) && !is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand))
|
||||
{
|
||||
if (at_in[i].altloc[0] == ' ' || at_in[i].altloc[0] == 'A')
|
||||
|
||||
{
|
||||
if (chains_to_delete(par->chain_delete, at_in[i].chain[0], par->chain_is_kept))
|
||||
if (chains_to_delete(par->chain_delete, at_in[i].chain_auth, par->chain_is_kept,par->n_chains_to_delete))
|
||||
{
|
||||
/* Atom entry: check if there is a ligand in there (just in case)... */
|
||||
if (ligan && strlen(ligan) > 1 && ligan[0] == at_in[i].resname[0] && ligan[1] == at_in[i].resname[1] && ligan[2] == at_in[i].resname[2])
|
||||
@@ -99,7 +101,7 @@ s_pdb *open_mmcif(char *fpath, const char *ligan, const int keep_lig, int model_
|
||||
}
|
||||
/*check this function*/
|
||||
}
|
||||
else if (ligan && strlen(ligan) == 1 && at_in[i].chain[0] == ligan[0])
|
||||
else if (ligan && strlen(ligan) == 1 && at_in[i].chain_auth[0] == ligan[0])
|
||||
{ /*here we have a protein chain defined as ligand...a bit more complex then*/
|
||||
if (keep_lig)
|
||||
{
|
||||
@@ -114,13 +116,7 @@ s_pdb *open_mmcif(char *fpath, const char *ligan, const int keep_lig, int model_
|
||||
}
|
||||
if (par->xlig_resnumber > -1)
|
||||
{
|
||||
|
||||
// if ((at_in[i].chain[0] == par->xlig_chain_code[0] && at_in[i].resid == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]) || (at_in[i].chain_auth[0] == par->xlig_chain_code[0] && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]))
|
||||
// {
|
||||
// pdb->n_xlig_atoms++;
|
||||
// }
|
||||
|
||||
if (is_ligand(par->chain_as_ligand, at_in[i].chain[0]))
|
||||
if (is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand))
|
||||
{
|
||||
pdb->n_xlig_atoms++;
|
||||
}
|
||||
@@ -129,26 +125,25 @@ s_pdb *open_mmcif(char *fpath, const char *ligan, const int keep_lig, int model_
|
||||
if (par->xlig_resnumber > -1)
|
||||
{
|
||||
|
||||
if ((at_in[i].chain[0] == par->xlig_chain_code[0] && at_in[i].resid == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]) || (at_in[i].chain_auth[0] == par->xlig_chain_code[0] && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]))
|
||||
if (((is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand)) || (par->xlig_chain_code !=NULL && at_in[i].chain_auth[0] == par->xlig_chain_code[0] && at_in[i].resid == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]) || (par->xlig_chain_code!=NULL && at_in[i].chain_auth[0] == par->xlig_chain_code[0] && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2])))
|
||||
{
|
||||
pdb->n_xlig_atoms++;
|
||||
}
|
||||
}
|
||||
}
|
||||
else if (at_in[i].modelnumber == model_number && !strncmp(at_in[i].atom_type, "HETATM", 6) || (!strncmp(at_in[i].atom_type, "ATOM", 4) && is_ligand(par->chain_as_ligand, at_in[i].chain[0])))
|
||||
else if ((at_in[i].modelnumber == model_number && !strncmp(at_in[i].atom_type, "HETATM", 6)) || (!strncmp(at_in[i].atom_type, "ATOM", 4) && is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand)))
|
||||
{
|
||||
|
||||
if (at_in[i].altloc[0] == ' ' || at_in[i].altloc[0] == 'A' || at_in[i].altloc[0] == '1')
|
||||
{
|
||||
|
||||
if (chains_to_delete(par->chain_delete, at_in[i].chain[0], par->chain_is_kept))
|
||||
if (chains_to_delete(par->chain_delete, at_in[i].chain_auth, par->chain_is_kept,par->n_chains_to_delete))
|
||||
{
|
||||
if (ligan && strlen(ligan) > 1 && keep_lig && ligan[0] == at_in[i].resname[0] && ligan[1] == at_in[i].resname[1] && ligan[2] == at_in[i].resname[2])
|
||||
{
|
||||
natm_lig++;
|
||||
natoms++;
|
||||
}
|
||||
else if (ligan && strlen(ligan) == 1 && ligan[0] == at_in[i].chain[0])
|
||||
else if (ligan && strlen(ligan) == 1 && ligan[0] == at_in[i].chain_auth[0])
|
||||
{
|
||||
if (keep_lig)
|
||||
natm_lig++;
|
||||
@@ -157,13 +152,13 @@ s_pdb *open_mmcif(char *fpath, const char *ligan, const int keep_lig, int model_
|
||||
else
|
||||
{
|
||||
/* Keep specific HETATM given in the static list ST_keep_hetatm */
|
||||
if ((keep_lig && !ligan && strncmp(at_in[i].resname, "HOH", 3) && strncmp(at_in[i].resname, "WAT", 3) && strncmp(at_in[i].resname, "TIP", 3)) || (keep_lig && is_ligand(par->chain_as_ligand, at_in[i].chain[0])))
|
||||
if ((keep_lig && !ligan && strncmp(at_in[i].resname, "HOH", 3) && strncmp(at_in[i].resname, "WAT", 3) && strncmp(at_in[i].resname, "TIP", 3)) || (keep_lig && is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand)))
|
||||
{
|
||||
|
||||
natoms++;
|
||||
nhetatm++;
|
||||
}
|
||||
else if (!is_ligand(par->chain_as_ligand, at_in[i].chain[0]))
|
||||
else if (!is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand))
|
||||
{
|
||||
for (j = 0; j < ST_nb_keep_hetatm; j++)
|
||||
{
|
||||
@@ -178,14 +173,14 @@ s_pdb *open_mmcif(char *fpath, const char *ligan, const int keep_lig, int model_
|
||||
}
|
||||
}
|
||||
|
||||
if (is_ligand(par->chain_as_ligand, at_in[i].chain[0]))
|
||||
if (is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand))
|
||||
{
|
||||
pdb->n_xlig_atoms++;
|
||||
}
|
||||
}
|
||||
if (par->xlig_resnumber > -1)
|
||||
{
|
||||
if ((at_in[i].chain[0] == par->xlig_chain_code[0] && at_in[i].resid == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]) || (at_in[i].chain_auth[0] == par->xlig_chain_code[0] && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]))
|
||||
{
|
||||
if ((is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand)) || (par->xlig_chain_code !=NULL && !strcmp(at_in[i].chain_auth,par->xlig_chain_code) && (at_in[i].resid == par->xlig_resnumber) && (par->xlig_resname[0] == at_in[i].resname[0]) && (par->xlig_resname[1] == at_in[i].resname[1]) && (par->xlig_resname[2] == at_in[i].resname[2])) || (par->xlig_chain_code!=NULL && !strcmp(at_in[i].chain_auth, par->xlig_chain_code) && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]))
|
||||
{
|
||||
pdb->n_xlig_atoms++;
|
||||
}
|
||||
@@ -260,7 +255,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
/*******************************************************************************/
|
||||
molfile_pdbxplugin_init();
|
||||
molfile_pdbxplugin_register(NULL, register_cb);
|
||||
char *filetype = "cif";
|
||||
const char *filetype = "cif";
|
||||
int inatoms; /*number of atoms in the file determined by molfile api*/
|
||||
|
||||
void *h_in;
|
||||
@@ -277,6 +272,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
ts_in.coords = (float *)malloc(3 * inatoms * sizeof(float)); /*allocating space for the coords*/
|
||||
rc2 = api->read_structure(h_in, &optflags, at_in);
|
||||
rc = api->read_next_timestep(h_in, inatoms, &ts_in);
|
||||
|
||||
// printf("READ : %s | %s |%d\n", pdb->fname, filetype, inatoms);
|
||||
/* Loop over the pdb file */
|
||||
model_flag = 1;
|
||||
@@ -285,10 +281,11 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
; /*here we indicate that a particular model should be read only*/
|
||||
for (i = 0; i < inatoms; i++)
|
||||
{
|
||||
|
||||
if (at_in[i].altloc[0] == '.' || at_in[i].altloc[0] == '\0')
|
||||
at_in[i].altloc[0] = ' ';
|
||||
|
||||
if (at_in[i].modelnumber == model_number && !strncmp(at_in[i].atom_type, "ATOM", 4) && !is_ligand(params->chain_as_ligand, at_in[i].chain[0]))
|
||||
if (at_in[i].modelnumber == model_number && !strncmp(at_in[i].atom_type, "ATOM", 4) && !is_ligand(params->chain_as_ligand, at_in[i].chain_auth,params->n_chains_as_ligand))
|
||||
{
|
||||
|
||||
if (at_in[i].altloc[0] == ' ' || at_in[i].altloc[0] == 'A' || at_in[i].altloc[0] == '1')
|
||||
@@ -296,14 +293,14 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
/* Enter this if when arg in command line is -r */
|
||||
|
||||
/* Enter this if when arg in command line is -a */
|
||||
if (is_ligand(params->chain_as_ligand, at_in[i].chain[0]))
|
||||
if (is_ligand(params->chain_as_ligand, at_in[i].chain_auth,params->n_chains_as_ligand))
|
||||
{
|
||||
*(pdb->xlig_x + i_explicit_ligand_atom) = ts_in.coords[3 * i];
|
||||
*(pdb->xlig_y + i_explicit_ligand_atom) = ts_in.coords[(3 * i) + 1];
|
||||
*(pdb->xlig_z + i_explicit_ligand_atom) = ts_in.coords[(3 * i) + 2];
|
||||
i_explicit_ligand_atom++;
|
||||
}
|
||||
if (chains_to_delete(params->chain_delete, at_in[i].chain[0], params->chain_is_kept)) // deleting the chains we want to delete from pdb file
|
||||
if (chains_to_delete(params->chain_delete, at_in[i].chain_auth, params->chain_is_kept,params->n_chains_to_delete)) // deleting the chains we want to delete from pdb file
|
||||
{
|
||||
/* Check if the desired ligand is in such an entry */
|
||||
if (ligan && strlen(ligan) > 1 && ligan[0] == at_in[i].resname[0] && ligan[1] == at_in[i].resname[1] && ligan[2] == at_in[i].resname[2])
|
||||
@@ -342,7 +339,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
ligfound = 1;
|
||||
}
|
||||
}
|
||||
else if (ligan && strlen(ligan) == 1 && at_in[i].chain[0] == ligan[0])
|
||||
else if (ligan && strlen(ligan) == 1 && at_in[i].chain_auth[0] == ligan[0])
|
||||
{ /*here we have a protein chain defined as ligand...a bit more complex then*/
|
||||
if (keep_lig)
|
||||
{
|
||||
@@ -356,7 +353,6 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
strcpy(atom->res_name, at_in[i].resname);
|
||||
strncpy(atom->chain, at_in[i].chain, 2);
|
||||
atom->res_id = at_in[i].resid;
|
||||
// fprintf(stdout, " here : %c\n", at_in[i].insertion[0]);
|
||||
atom->pdb_insert = at_in[i].insertion[0];
|
||||
atom->x = ts_in.coords[(3 * i)];
|
||||
atom->y = ts_in.coords[(3 * i) + 1];
|
||||
@@ -399,13 +395,10 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
strcpy(atom->name, at_in[i].type);
|
||||
atom->pdb_aloc = at_in[i].altloc[0];
|
||||
strcpy(atom->res_name, at_in[i].resname);
|
||||
// fprintf(stdout,"%s |%s|%d\n", atom->chain, at_in[i].chain,i);
|
||||
// fflush(stdout);
|
||||
|
||||
strncpy(atom->chain, at_in[i].chain, 2);
|
||||
// fprintf(stdout,"%s |%s|%d\n", atom->chain, at_in[i].chain,i);
|
||||
atom->res_id = at_in[i].resid;
|
||||
atom->pdb_insert = at_in[i].insertion[0];
|
||||
// printf("ins:%s",at_in[i].insertion);
|
||||
|
||||
atom->x = ts_in.coords[(3 * i)];
|
||||
atom->y = ts_in.coords[(3 * i) + 1];
|
||||
@@ -435,9 +428,10 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
}
|
||||
if (pdb->n_xlig_atoms)
|
||||
{
|
||||
if (at_in[i].chain[0] == params->xlig_chain_code[0] && at_in[i].resid == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2])
|
||||
{
|
||||
unsigned short is_chain_ligand=(is_ligand(params->chain_as_ligand, at_in[i].chain_auth,params->n_chains_as_ligand) && strncmp(at_in[i].resname, "HOH", 3) && strncmp(at_in[i].resname, "WAT", 3) && strncmp(at_in[i].resname, "TIP", 3));
|
||||
|
||||
if (is_chain_ligand || (params->xlig_chain_code !=NULL && at_in[i].chain_auth[0] == params->xlig_chain_code[0] && at_in[i].resid == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]))
|
||||
{
|
||||
*(pdb->xlig_x + i_explicit_ligand_atom) = ts_in.coords[3 * i];
|
||||
*(pdb->xlig_y + i_explicit_ligand_atom) = ts_in.coords[(3 * i) + 1];
|
||||
*(pdb->xlig_z + i_explicit_ligand_atom) = ts_in.coords[(3 * i) + 2];
|
||||
@@ -445,23 +439,22 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
}
|
||||
}
|
||||
}
|
||||
else if (at_in[i].modelnumber == model_number && !strncmp(at_in[i].atom_type, "HETATM", 6) || (!strncmp(at_in[i].atom_type, "ATOM", 4) && is_ligand(params->chain_as_ligand, at_in[i].chain[0])))
|
||||
else if ((at_in[i].modelnumber == model_number && !strncmp(at_in[i].atom_type, "HETATM", 6)) || (!strncmp(at_in[i].atom_type, "ATOM", 4) && is_ligand(params->chain_as_ligand, at_in[i].chain_auth,params->n_chains_as_ligand)))
|
||||
{
|
||||
|
||||
if (at_in[i].altloc[0] == ' ' || at_in[i].altloc[0] == 'A' || at_in[i].altloc[0] == '1')
|
||||
{ /*first occurence*/
|
||||
|
||||
if (is_ligand(params->chain_as_ligand, at_in[i].chain[0]))
|
||||
if (is_ligand(params->chain_as_ligand, at_in[i].chain_auth,params->n_chains_as_ligand))
|
||||
{
|
||||
*(pdb->xlig_x + i_explicit_ligand_atom) = ts_in.coords[3 * i];
|
||||
*(pdb->xlig_y + i_explicit_ligand_atom) = ts_in.coords[(3 * i) + 1];
|
||||
*(pdb->xlig_z + i_explicit_ligand_atom) = ts_in.coords[(3 * i) + 2];
|
||||
|
||||
// printf("%d\n", i_explicit_ligand_atom);
|
||||
i_explicit_ligand_atom++;
|
||||
}
|
||||
// fflush(stdout);
|
||||
if (chains_to_delete(params->chain_delete, at_in[i].chain[0], params->chain_is_kept)) // deleting the chains we want to delete from pdb file
|
||||
if (chains_to_delete(params->chain_delete, at_in[i].chain_auth, params->chain_is_kept,params->n_chains_to_delete)) // deleting the chains we want to delete from pdb file
|
||||
{
|
||||
/* Check if the desired ligand is in HETATM entry */
|
||||
if (ligan && strlen(ligan) > 1 && keep_lig && ligan[0] == at_in[i].resname[0] && ligan[1] == at_in[i].resname[1] && ligan[2] == at_in[i].resname[2])
|
||||
@@ -497,7 +490,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
iatoms++;
|
||||
ligfound = 1;
|
||||
}
|
||||
else if (ligan && strlen(ligan) == 1 && ligan[0] == at_in[i].chain[0])
|
||||
else if (ligan && strlen(ligan) == 1 && ligan[0] == at_in[i].chain_auth[0])
|
||||
{
|
||||
|
||||
if (keep_lig)
|
||||
@@ -539,7 +532,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
{
|
||||
|
||||
/* Keep specific HETATM given in the static list ST_keep_hetatm. */
|
||||
if ((keep_lig && !ligan && strncmp(at_in[i].resname, "HOH", 3) && strncmp(at_in[i].resname, "WAT", 3) && strncmp(at_in[i].resname, "TIP", 3)) || (keep_lig && is_ligand(params->chain_as_ligand, at_in[i].chain[0])))
|
||||
if ((keep_lig && !ligan && strncmp(at_in[i].resname, "HOH", 3) && strncmp(at_in[i].resname, "WAT", 3) && strncmp(at_in[i].resname, "TIP", 3)) || (keep_lig && is_ligand(params->chain_as_ligand, at_in[i].chain_auth,params->n_chains_as_ligand)))
|
||||
{
|
||||
|
||||
atom = atoms + iatoms;
|
||||
@@ -570,7 +563,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
ihetatm++;
|
||||
iatoms++;
|
||||
}
|
||||
else if (!is_ligand(params->chain_as_ligand, at_in[i].chain[0]))
|
||||
else if (!is_ligand(params->chain_as_ligand, at_in[i].chain_auth,params->n_chains_as_ligand))
|
||||
{
|
||||
|
||||
for (j = 0; j < ST_nb_keep_hetatm; j++)
|
||||
@@ -615,16 +608,18 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
if (pdb->n_xlig_atoms)
|
||||
{
|
||||
if ((at_in[i].chain[0] == params->xlig_chain_code[0] && at_in[i].resid == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]) || (at_in[i].chain_auth[0] == params->xlig_chain_code[0] && at_in[i].resid_auth == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]))
|
||||
{
|
||||
// if (params->xlig_resname[0] == resb[0] && params->xlig_resname[1] == resb[1] && params->xlig_resname[2] == resb[2]) {
|
||||
|
||||
unsigned short is_chain_ligand=(is_ligand(params->chain_as_ligand, at_in[i].chain_auth,params->n_chains_as_ligand) && strncmp(at_in[i].resname, "HOH", 3) && strncmp(at_in[i].resname, "WAT", 3) && strncmp(at_in[i].resname, "TIP", 3));
|
||||
|
||||
if (is_chain_ligand || (params->xlig_chain_code !=NULL && at_in[i].chain_auth[0] == params->xlig_chain_code[0] && at_in[i].resid == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]) || (params->xlig_chain_code!=NULL && at_in[i].chain_auth[0] == params->xlig_chain_code[0] && at_in[i].resid_auth == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]))
|
||||
{
|
||||
|
||||
*(pdb->xlig_x + i_explicit_ligand_atom) = ts_in.coords[3 * i];
|
||||
*(pdb->xlig_y + i_explicit_ligand_atom) = ts_in.coords[(3 * i) + 1];
|
||||
*(pdb->xlig_z + i_explicit_ligand_atom) = ts_in.coords[(3 * i) + 2];
|
||||
|
||||
i_explicit_ligand_atom++;
|
||||
}
|
||||
}
|
||||
|
||||
@@ -55,7 +55,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
|
||||
void
|
||||
|
||||
*/
|
||||
void apply_clustering(c_lst_pockets *pockets, s_fparams *params)
|
||||
void apply_clustering(c_lst_pockets *pockets)
|
||||
{
|
||||
node_pocket *nextPocket;
|
||||
node_pocket *curMobilePocket;
|
||||
|
||||
161
src/rpdb.c
161
src/rpdb.c
@@ -803,6 +803,8 @@ s_pdb *rpdb_open(char *fpath, const char *ligan, const int keep_lig, int model_n
|
||||
int i;
|
||||
float x, y, z;
|
||||
int resnbuf = 0;
|
||||
char *chainbuf=(char *)my_malloc(sizeof(char)*2);
|
||||
chainbuf[1]='\0';
|
||||
int model_flag = 0; /*by default we consider that no particular model is read*/
|
||||
int model_read = 0; /*flag tracking the status if a current line is read or not*/
|
||||
int cur_model_count = 0; /*when reading NMR models, then count on which model you currently are*/
|
||||
@@ -848,12 +850,12 @@ s_pdb *rpdb_open(char *fpath, const char *ligan, const int keep_lig, int model_n
|
||||
}
|
||||
if (pdb->model_flag == 0 || model_read == 1)
|
||||
{
|
||||
|
||||
if (!strncmp(buf, "ATOM ", 5) && !is_ligand(par->chain_as_ligand, buf[21]))
|
||||
chainbuf[0]=buf[21];
|
||||
if (!strncmp(buf, "ATOM ", 5) && !is_ligand(par->chain_as_ligand, chainbuf,par->n_chains_as_ligand))
|
||||
{
|
||||
|
||||
// printf("%s",par->chain_delete ); // deleting the chains we want to delete from pdb file
|
||||
if (chains_to_delete(par->chain_delete, buf[21], par->chain_is_kept))
|
||||
if (chains_to_delete(par->chain_delete, chainbuf, par->chain_is_kept,par->n_chains_to_delete))
|
||||
{
|
||||
/* Check if this is the first occurence of this atom*/
|
||||
rpdb_extract_atm_resname(buf, resb);
|
||||
@@ -862,7 +864,7 @@ s_pdb *rpdb_open(char *fpath, const char *ligan, const int keep_lig, int model_n
|
||||
}
|
||||
if ((buf[16] == ' ' || buf[16] == 'A') && x < 9990 && y < 9990 && z < 9990)
|
||||
{
|
||||
if (chains_to_delete(par->chain_delete, buf[21], par->chain_is_kept))
|
||||
if (chains_to_delete(par->chain_delete, chainbuf, par->chain_is_kept,par->n_chains_to_delete))
|
||||
{
|
||||
/* Atom entry: check if there is a ligand in there (just in case)... */
|
||||
if (ligan && strlen(ligan) > 1 && ligan[0] == resb[0] && ligan[1] == resb[1] && ligan[2] == resb[2])
|
||||
@@ -891,20 +893,9 @@ s_pdb *rpdb_open(char *fpath, const char *ligan, const int keep_lig, int model_n
|
||||
/*handle explicit ligand input here*/
|
||||
if (par->xlig_resnumber > -1)
|
||||
{
|
||||
|
||||
// if (resb[0] == par->xlig_resname[0] && resb[1] == par->xlig_resname[1] && resb[2] == par->xlig_resname[2]) {
|
||||
// fprintf(stdout,"%s\t%s\n",buf[16],par->xlig_chain_code);
|
||||
|
||||
// if (buf[21] == par->xlig_chain_code[0] && resnbuf == par->xlig_resnumber && par->xlig_resname[0] == resb[0] && par->xlig_resname[1] == resb[1] && par->xlig_resname[2] == resb[2])
|
||||
// {
|
||||
// pdb->n_xlig_atoms++;
|
||||
// fprintf(stdout, "%d\n", pdb->n_xlig_atoms);
|
||||
// }
|
||||
|
||||
if (is_ligand(par->chain_as_ligand, buf[21]))
|
||||
if (is_ligand(par->chain_as_ligand, chainbuf,par->n_chains_as_ligand))
|
||||
{
|
||||
pdb->n_xlig_atoms++;
|
||||
// fprintf(stdout, "%d\t", pdb->n_xlig_atoms);
|
||||
}
|
||||
}
|
||||
}
|
||||
@@ -912,7 +903,11 @@ s_pdb *rpdb_open(char *fpath, const char *ligan, const int keep_lig, int model_n
|
||||
{
|
||||
if (par->xlig_resnumber > -1)
|
||||
{
|
||||
if (buf[21] == par->xlig_chain_code[0] && resnbuf == par->xlig_resnumber && par->xlig_resname[0] == resb[0] && par->xlig_resname[1] == resb[1] && par->xlig_resname[2] == resb[2])
|
||||
if (is_ligand(par->chain_as_ligand, chainbuf,par->n_chains_as_ligand))
|
||||
{
|
||||
pdb->n_xlig_atoms++;
|
||||
}
|
||||
else if (buf[21] == par->xlig_chain_code[0] && resnbuf == par->xlig_resnumber && par->xlig_resname[0] == resb[0] && par->xlig_resname[1] == resb[1] && par->xlig_resname[2] == resb[2])
|
||||
{
|
||||
pdb->n_xlig_atoms++;
|
||||
}
|
||||
@@ -920,11 +915,11 @@ s_pdb *rpdb_open(char *fpath, const char *ligan, const int keep_lig, int model_n
|
||||
}
|
||||
}
|
||||
|
||||
else if (!strncmp(buf, "HETATM", 6) || (!strncmp(buf, "ATOM ", 5) && is_ligand(par->chain_as_ligand, buf[21])))
|
||||
else if (!strncmp(buf, "HETATM", 6) || (!strncmp(buf, "ATOM ", 5) && is_ligand(par->chain_as_ligand, chainbuf,par->n_chains_as_ligand)))
|
||||
{
|
||||
if (chains_to_delete(par->chain_delete, buf[21], par->chain_is_kept))
|
||||
{
|
||||
|
||||
if (chains_to_delete(par->chain_delete, chainbuf, par->chain_is_kept,par->n_chains_to_delete))
|
||||
{
|
||||
/*Check again for the first occurence*/
|
||||
rpdb_extract_atom_coordinates(buf, &x, &y, &z); /*extract and double check coordinates to avoid issues with wrong coordinates*/
|
||||
resnbuf = rpdb_extract_atm_resumber(buf);
|
||||
@@ -932,11 +927,12 @@ s_pdb *rpdb_open(char *fpath, const char *ligan, const int keep_lig, int model_n
|
||||
if ((buf[16] == ' ' || buf[16] == 'A') && x < 9990 && y < 9990 && z < 9990)
|
||||
{
|
||||
/* Hetatom entry: check if there is a ligand in there too... */
|
||||
if (chains_to_delete(par->chain_delete, buf[21], par->chain_is_kept))
|
||||
|
||||
if (chains_to_delete(par->chain_delete, chainbuf, par->chain_is_kept,par->n_chains_to_delete))
|
||||
{
|
||||
rpdb_extract_atm_resname(buf, resb);
|
||||
|
||||
// printf("%s ",ligan);
|
||||
|
||||
if (ligan && strlen(ligan) > 1 && keep_lig && ligan[0] == resb[0] && ligan[1] == resb[1] && ligan[2] == resb[2])
|
||||
{
|
||||
natm_lig++;
|
||||
@@ -951,13 +947,12 @@ s_pdb *rpdb_open(char *fpath, const char *ligan, const int keep_lig, int model_n
|
||||
else
|
||||
{
|
||||
/* Keep specific HETATM given in the static list ST_keep_hetatm */
|
||||
if ((keep_lig && !ligan && strncmp(resb, "HOH", 3) && strncmp(resb, "WAT", 3) && strncmp(resb, "TIP", 3)) || (keep_lig && is_ligand(par->chain_as_ligand, buf[21])))
|
||||
if ((keep_lig && !ligan && strncmp(resb, "HOH", 3) && strncmp(resb, "WAT", 3) && strncmp(resb, "TIP", 3)) || (keep_lig && is_ligand(par->chain_as_ligand, chainbuf,par->n_chains_as_ligand)))
|
||||
{
|
||||
// printf("%s|%c ",resb,buf[21]);
|
||||
natoms++;
|
||||
nhetatm++;
|
||||
}
|
||||
else if (!is_ligand(par->chain_as_ligand, buf[21]))
|
||||
else if (!is_ligand(par->chain_as_ligand, chainbuf,par->n_chains_as_ligand))
|
||||
{
|
||||
for (i = 0; i < ST_nb_keep_hetatm; i++)
|
||||
{
|
||||
@@ -972,19 +967,9 @@ s_pdb *rpdb_open(char *fpath, const char *ligan, const int keep_lig, int model_n
|
||||
}
|
||||
}
|
||||
|
||||
/*handle explicit ligand input here*/
|
||||
|
||||
// if (par->xlig_resnumber > -1)
|
||||
// {
|
||||
// if (buf[21] == par->xlig_chain_code[0] && resnbuf == par->xlig_resnumber && par->xlig_resname[0] == resb[0] && par->xlig_resname[1] == resb[1] && par->xlig_resname[2] == resb[2])
|
||||
// {
|
||||
// pdb->n_xlig_atoms++;
|
||||
// }
|
||||
// }
|
||||
if (is_ligand(par->chain_as_ligand, buf[21]))
|
||||
if (is_ligand(par->chain_as_ligand, chainbuf,par->n_chains_as_ligand))
|
||||
{
|
||||
pdb->n_xlig_atoms++;
|
||||
// fprintf(stdout, "H%d\t", pdb->n_xlig_atoms);
|
||||
}
|
||||
}
|
||||
if (x < 9990 && y < 9990 && z < 9990)
|
||||
@@ -994,9 +979,9 @@ s_pdb *rpdb_open(char *fpath, const char *ligan, const int keep_lig, int model_n
|
||||
|
||||
if (par->xlig_resnumber > -1)
|
||||
{
|
||||
if (buf[21] == par->xlig_chain_code[0] && resnbuf == par->xlig_resnumber && par->xlig_resname[0] == resb[0] && par->xlig_resname[1] == resb[1] && par->xlig_resname[2] == resb[2])
|
||||
unsigned short is_chain_ligand=(is_ligand(par->chain_as_ligand, chainbuf,par->n_chains_as_ligand) && strncmp(resb, "HOH", 3) && strncmp(resb, "WAT", 3) && strncmp(resb, "TIP", 3));
|
||||
if (is_chain_ligand || (par->xlig_chain_code!=NULL && buf[21] == par->xlig_chain_code[0] && resnbuf == par->xlig_resnumber && par->xlig_resname[0] == resb[0] && par->xlig_resname[1] == resb[1] && par->xlig_resname[2] == resb[2]))
|
||||
{
|
||||
|
||||
pdb->n_xlig_atoms++;
|
||||
}
|
||||
}
|
||||
@@ -1099,6 +1084,8 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
int model_flag = 0; /*by default we consider that no particular model is read*/
|
||||
int model_read = 0; /*flag tracking the status if a current line is read or not*/
|
||||
int cur_model_count = 0; /*when reading NMR models, then count on which model you currently are*/
|
||||
char *chainbuf=(char *)my_malloc(sizeof(char)*2);
|
||||
chainbuf[1]='\0';
|
||||
s_atm *atom = NULL;
|
||||
s_atm *atoms = pdb->latoms;
|
||||
s_atm **atoms_p = pdb->latoms_p;
|
||||
@@ -1125,10 +1112,10 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
if (pdb->model_flag == 0 || model_read == 1)
|
||||
{
|
||||
|
||||
if (strncmp(pdb_line, "ATOM ", 5) == 0 && !is_ligand(params->chain_as_ligand, pdb_line[21]))
|
||||
if (strncmp(pdb_line, "ATOM ", 5) == 0 && !is_ligand(params->chain_as_ligand, chainbuf,params->n_chains_as_ligand))
|
||||
{
|
||||
|
||||
if (chains_to_delete(params->chain_delete, pdb_line[21], params->chain_is_kept)) // deleting the chains we want to delete from pdb file
|
||||
chainbuf[0]=pdb_line[21];
|
||||
if (chains_to_delete(params->chain_delete, chainbuf, params->chain_is_kept,params->n_chains_to_delete)) // deleting the chains we want to delete from pdb file
|
||||
{
|
||||
// printf("%s\n",params->chain_delete);
|
||||
|
||||
@@ -1139,30 +1126,20 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
if ((pdb_line[16] == ' ' || pdb_line[16] == 'A') && tmpx < 9990 && tmpy < 9990 && tmpz < 9990)
|
||||
{ /*if within first occurence*/
|
||||
/* Store ATOM entry */
|
||||
if (chains_to_delete(params->chain_delete, pdb_line[21], params->chain_is_kept)) // deleting the chains we want to delete from pdb file
|
||||
if (chains_to_delete(params->chain_delete, chainbuf, params->chain_is_kept,params->n_chains_to_delete)) // deleting the chains we want to delete from pdb file
|
||||
{
|
||||
rpdb_extract_atm_resname(pdb_line, resb);
|
||||
|
||||
resnbuf = rpdb_extract_atm_resumber(pdb_line);
|
||||
}
|
||||
/* Enter this if when arg in command line is -r */
|
||||
// if (pdb->n_xlig_atoms)
|
||||
// {
|
||||
// if (pdb_line[21] == params->xlig_chain_code[0] && resnbuf == params->xlig_resnumber && params->xlig_resname[0] == resb[0] && params->xlig_resname[1] == resb[1] && params->xlig_resname[2] == resb[2])
|
||||
// {
|
||||
|
||||
// rpdb_extract_atom_coordinates(pdb_line, (pdb->xlig_x + i_explicit_ligand_atom), (pdb->xlig_y + i_explicit_ligand_atom), (pdb->xlig_z + i_explicit_ligand_atom));
|
||||
// i_explicit_ligand_atom++;
|
||||
// }
|
||||
// }
|
||||
|
||||
/* Enter this if when arg in command line is -a */
|
||||
if (is_ligand(params->chain_as_ligand, pdb_line[21]))
|
||||
if (is_ligand(params->chain_as_ligand, chainbuf,params->n_chains_as_ligand))
|
||||
{
|
||||
rpdb_extract_atom_coordinates(pdb_line, (pdb->xlig_x + i_explicit_ligand_atom), (pdb->xlig_y + i_explicit_ligand_atom), (pdb->xlig_z + i_explicit_ligand_atom));
|
||||
i_explicit_ligand_atom++;
|
||||
}
|
||||
if (chains_to_delete(params->chain_delete, pdb_line[21], params->chain_is_kept)) // deleting the chains we want to delete from pdb file
|
||||
if (chains_to_delete(params->chain_delete, chainbuf, params->chain_is_kept,params->n_chains_to_delete)) // deleting the chains we want to delete from pdb file
|
||||
{
|
||||
/* Check if the desired ligand is in such an entry */
|
||||
if (ligan && strlen(ligan) > 1 && ligan[0] == resb[0] && ligan[1] == resb[1] && ligan[2] == resb[2])
|
||||
@@ -1252,8 +1229,10 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
{
|
||||
rpdb_extract_atm_resname(pdb_line, resb);
|
||||
resnbuf = rpdb_extract_atm_resumber(pdb_line);
|
||||
|
||||
unsigned short is_chain_ligand=(is_ligand(params->chain_as_ligand, chainbuf,params->n_chains_as_ligand) && strncmp(resb, "HOH", 3) && strncmp(resb, "WAT", 3) && strncmp(resb, "TIP", 3));
|
||||
|
||||
if (pdb_line[21] == params->xlig_chain_code[0] && resnbuf == params->xlig_resnumber && params->xlig_resname[0] == resb[0] && params->xlig_resname[1] == resb[1] && params->xlig_resname[2] == resb[2])
|
||||
if (is_chain_ligand || (params->xlig_chain_code!=NULL && (pdb_line[21] == params->xlig_chain_code[0] && resnbuf == params->xlig_resnumber && params->xlig_resname[0] == resb[0] && params->xlig_resname[1] == resb[1] && params->xlig_resname[2] == resb[2])))
|
||||
{
|
||||
|
||||
rpdb_extract_atom_coordinates(pdb_line, (pdb->xlig_x + i_explicit_ligand_atom), (pdb->xlig_y + i_explicit_ligand_atom), (pdb->xlig_z + i_explicit_ligand_atom));
|
||||
@@ -1262,33 +1241,25 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
}
|
||||
}
|
||||
}
|
||||
else if (strncmp(pdb_line, "HETATM", 6) == 0 || (strncmp(pdb_line, "ATOM ", 5) == 0 && is_ligand(params->chain_as_ligand, pdb_line[21])))
|
||||
|
||||
else if (strncmp(pdb_line, "HETATM", 6) == 0 || (strncmp(pdb_line, "ATOM ", 5) == 0 && is_ligand(params->chain_as_ligand, chainbuf,params->n_chains_as_ligand)))
|
||||
{
|
||||
if (chains_to_delete(params->chain_delete, pdb_line[21], params->chain_is_kept)) // deleting the chains we want to delete from pdb file
|
||||
chainbuf[0]=pdb_line[21];
|
||||
if (chains_to_delete(params->chain_delete, chainbuf, params->chain_is_kept,params->n_chains_to_delete)) // deleting the chains we want to delete from pdb file
|
||||
{
|
||||
rpdb_extract_atom_coordinates(pdb_line, &tmpx, &tmpy, &tmpz); /*extract and double check coordinates to avoid issues with wrong coordinates*/
|
||||
resnbuf = rpdb_extract_atm_resumber(pdb_line);
|
||||
}
|
||||
if ((pdb_line[16] == ' ' || pdb_line[16] == 'A') && tmpx < 9990 && tmpy < 9990 && tmpz < 9990)
|
||||
{ /*first occurence*/
|
||||
/* Check HETATM entry */
|
||||
if (chains_to_delete(params->chain_delete, pdb_line[21], params->chain_is_kept)) // deleting the chains we want to delete from pdb file
|
||||
|
||||
if (chains_to_delete(params->chain_delete, chainbuf, params->chain_is_kept,params->n_chains_to_delete)) // deleting the chains we want to delete from pdb file
|
||||
{
|
||||
rpdb_extract_atm_resname(pdb_line, resb);
|
||||
resnbuf = rpdb_extract_atm_resumber(pdb_line);
|
||||
}
|
||||
|
||||
// if (pdb->n_xlig_atoms)
|
||||
// {
|
||||
// if (pdb_line[21] == params->xlig_chain_code[0] && resnbuf == params->xlig_resnumber && params->xlig_resname[0] == resb[0] && params->xlig_resname[1] == resb[1] && params->xlig_resname[2] == resb[2])
|
||||
// {
|
||||
// // if (params->xlig_resname[0] == resb[0] && params->xlig_resname[1] == resb[1] && params->xlig_resname[2] == resb[2]) {
|
||||
|
||||
// rpdb_extract_atom_coordinates(pdb_line, (pdb->xlig_x + i_explicit_ligand_atom), (pdb->xlig_y + i_explicit_ligand_atom), (pdb->xlig_z + i_explicit_ligand_atom));
|
||||
|
||||
// i_explicit_ligand_atom++;
|
||||
// }
|
||||
// }
|
||||
if (is_ligand(params->chain_as_ligand, pdb_line[21]))
|
||||
if (is_ligand(params->chain_as_ligand, chainbuf,params->n_chains_as_ligand))
|
||||
{
|
||||
|
||||
rpdb_extract_atom_coordinates(pdb_line, (pdb->xlig_x + i_explicit_ligand_atom), (pdb->xlig_y + i_explicit_ligand_atom), (pdb->xlig_z + i_explicit_ligand_atom));
|
||||
@@ -1296,7 +1267,7 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
i_explicit_ligand_atom++;
|
||||
}
|
||||
// fflush(stdout);
|
||||
if (chains_to_delete(params->chain_delete, pdb_line[21], params->chain_is_kept)) // deleting the chains we want to delete from pdb file
|
||||
if (chains_to_delete(params->chain_delete, chainbuf, params->chain_is_kept,params->n_chains_to_delete)) // deleting the chains we want to delete from pdb file
|
||||
{
|
||||
/* Check if the desired ligand is in HETATM entry */
|
||||
if (ligan && strlen(ligan) > 1 && keep_lig && ligan[0] == resb[0] && ligan[1] == resb[1] && ligan[2] == resb[2])
|
||||
@@ -1350,9 +1321,8 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
}
|
||||
else if (pdb->lhetatm)
|
||||
{
|
||||
|
||||
/* Keep specific HETATM given in the static list ST_keep_hetatm. */
|
||||
if ((keep_lig && !ligan && strncmp(resb, "HOH", 3) && strncmp(resb, "WAT", 3) && strncmp(resb, "TIP", 3)) || (keep_lig && is_ligand(params->chain_as_ligand, pdb_line[21])))
|
||||
if ((keep_lig && !ligan && strncmp(resb, "HOH", 3) && strncmp(resb, "WAT", 3) && strncmp(resb, "TIP", 3)) || (keep_lig && is_ligand(params->chain_as_ligand, chainbuf,params->n_chains_as_ligand)))
|
||||
{
|
||||
|
||||
atom = atoms + iatoms;
|
||||
@@ -1374,7 +1344,7 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
ihetatm++;
|
||||
iatoms++;
|
||||
}
|
||||
else if (!is_ligand(params->chain_as_ligand, pdb_line[21]))
|
||||
else if (!is_ligand(params->chain_as_ligand, chainbuf,params->n_chains_as_ligand))
|
||||
{
|
||||
|
||||
for (i = 0; i < ST_nb_keep_hetatm; i++)
|
||||
@@ -1416,7 +1386,9 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
{
|
||||
resnbuf = rpdb_extract_atm_resumber(pdb_line);
|
||||
rpdb_extract_atm_resname(pdb_line, resb);
|
||||
if (pdb_line[21] == params->xlig_chain_code[0] && resnbuf == params->xlig_resnumber && params->xlig_resname[0] == resb[0] && params->xlig_resname[1] == resb[1] && params->xlig_resname[2] == resb[2])
|
||||
unsigned short is_chain_ligand=(is_ligand(params->chain_as_ligand, chainbuf,params->n_chains_as_ligand) && strncmp(resb, "HOH", 3) && strncmp(resb, "WAT", 3) && strncmp(resb, "TIP", 3));
|
||||
|
||||
if (is_chain_ligand || (params->xlig_chain_code!=NULL && (pdb_line[21] == params->xlig_chain_code[0] && resnbuf == params->xlig_resnumber && params->xlig_resname[0] == resb[0] && params->xlig_resname[1] == resb[1] && params->xlig_resname[2] == resb[2])))
|
||||
{
|
||||
|
||||
rpdb_extract_atom_coordinates(pdb_line, (pdb->xlig_x + i_explicit_ligand_atom), (pdb->xlig_y + i_explicit_ligand_atom), (pdb->xlig_z + i_explicit_ligand_atom));
|
||||
@@ -1426,6 +1398,7 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
else if (strncmp(pdb_line, "CRYST1", 6) == 0)
|
||||
{
|
||||
rpdb_extract_cryst1(pdb_line, &(pdb->alpha), &(pdb->beta), &(pdb->gamma),
|
||||
@@ -1463,11 +1436,6 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
int num_h_atoms = get_number_of_h_atoms(pdb);
|
||||
pdb->natoms_h = num_h_atoms;
|
||||
pdb->avg_bfactor /= (iatoms - num_h_atoms);
|
||||
// pdb->avg_bfactor=0.0;
|
||||
|
||||
/*if(guess_flag>0) {
|
||||
fprintf(stderr, ">! Warning: You did not provide a standard PDB file.\nElements were guessed by fpocket, because not provided in the PDB file. \nThere is no guarantee on the results!\n");
|
||||
}*/
|
||||
|
||||
if (ligan && keep_lig && (ligfound == 0 || pdb->natm_lig <= 0))
|
||||
{
|
||||
@@ -1574,50 +1542,49 @@ void free_pdb_atoms(s_pdb *pdb)
|
||||
int
|
||||
|
||||
*/
|
||||
int chains_to_delete(char *chains_selected, char current_line_chain, int is_chain_kept)
|
||||
int chains_to_delete(char *chains_selected[20], char *current_line_chain, int is_chain_kept,unsigned short n_chains_to_delete)
|
||||
{ /*deletes the chains selected by command -c, returns true if the chain correspond false if not*/
|
||||
|
||||
if (is_chain_kept == 0)
|
||||
{
|
||||
int is_deleted = 1;
|
||||
int i = 0;
|
||||
for (i = 0; i < M_MAX_CHAINS_DELETE; i++)
|
||||
for (i = 0; i < n_chains_to_delete; i++)
|
||||
{
|
||||
if (chains_selected[i] == current_line_chain)
|
||||
if (!strcmp(chains_selected[i], current_line_chain))
|
||||
{
|
||||
// printf("%c_%c ", chains_selected[i],current_line_chain);
|
||||
is_deleted = 0;
|
||||
}
|
||||
}
|
||||
// printf("\n");
|
||||
return is_deleted;
|
||||
}
|
||||
else
|
||||
{
|
||||
int is_deleted = 0;
|
||||
int is_kept = 0;
|
||||
|
||||
int i = 0;
|
||||
for (i = 0; i < M_MAX_CHAINS_DELETE; i++)
|
||||
for (i = 0; i < n_chains_to_delete; i++)
|
||||
{
|
||||
if (chains_selected[i] == current_line_chain)
|
||||
if (!strcmp(chains_selected[i], current_line_chain))
|
||||
{
|
||||
// printf("%c_%c ", chains_selected[i],current_line_chain);
|
||||
is_deleted = 1;
|
||||
is_kept = 1;
|
||||
}
|
||||
}
|
||||
// printf("\n");
|
||||
return is_deleted;
|
||||
return is_kept;
|
||||
}
|
||||
}
|
||||
|
||||
int is_ligand(char *chains_selected, char current_line_chain)
|
||||
|
||||
|
||||
int is_ligand(char *chains_selected[20], char *current_line_chain, unsigned short n_chains_as_ligand)
|
||||
{
|
||||
|
||||
int is_a_ligand = 0;
|
||||
int i;
|
||||
for (i = 0; i < M_MAX_CHAINS_DELETE; i++)
|
||||
for (i = 0; i < n_chains_as_ligand; i++)
|
||||
{
|
||||
if (chains_selected[i] == current_line_chain)
|
||||
if (!strcmp(chains_selected[i],current_line_chain))
|
||||
{
|
||||
// printf("%c_%c ", chains_selected[i],current_line_chain);
|
||||
is_a_ligand = 1;
|
||||
}
|
||||
}
|
||||
|
||||
@@ -61,7 +61,7 @@ void write_visualization(char *pdb_name, char *pdb_out_name)
|
||||
}
|
||||
|
||||
if(write_mode[0] == 'm' || write_mode[0] == 'b'){
|
||||
char *ext_cif = ".cif";
|
||||
const char *ext_cif = ".cif";
|
||||
remove_ext(pdb_out_name);
|
||||
strcat(pdb_out_name,ext_cif); /*put the .cif file extension*/
|
||||
|
||||
|
||||
@@ -2,5 +2,5 @@ name: fpocket_test
|
||||
channels:
|
||||
- defaults
|
||||
dependencies:
|
||||
- python=3.7
|
||||
- python=3.12
|
||||
- pytest
|
||||
@@ -1,21 +1,21 @@
|
||||
Pocket 1 :
|
||||
Score : 5.845
|
||||
Score : 6.128
|
||||
Druggability Score : 1.000
|
||||
Number of Alpha Spheres : 217
|
||||
Total SASA : 319.981
|
||||
Polar SASA : 172.651
|
||||
Apolar SASA : 147.331
|
||||
Volume : 4956.883
|
||||
Mean local hydrophobic density : 13.444
|
||||
Mean alpha sphere radius : 4.302
|
||||
Mean alp. sph. solvent access : 0.583
|
||||
Apolar alpha sphere proportion : 0.249
|
||||
Hydrophobicity score: 16.815
|
||||
Volume score: 3.889
|
||||
Polarity score: 16
|
||||
Number of Alpha Spheres : 225
|
||||
Total SASA : 353.188
|
||||
Polar SASA : 186.535
|
||||
Apolar SASA : 166.653
|
||||
Volume : 5738.319
|
||||
Mean local hydrophobic density : 13.345
|
||||
Mean alpha sphere radius : 4.321
|
||||
Mean alp. sph. solvent access : 0.581
|
||||
Apolar alpha sphere proportion : 0.244
|
||||
Hydrophobicity score: 18.464
|
||||
Volume score: 4.000
|
||||
Polarity score: 17
|
||||
Charge score : 6
|
||||
Proportion of polar atoms: 43.262
|
||||
Alpha sphere density : 29.044
|
||||
Proportion of polar atoms: 42.857
|
||||
Alpha sphere density : 29.333
|
||||
Cent. of mass - Alpha Sphere max dist: 66.371
|
||||
Flexibility : 0.000
|
||||
|
||||
|
||||
@@ -481,7 +481,7 @@ ATOM 461 C CZ . PHE A . 59 ? 16.521 46.943 23.448 0.00 0
|
||||
ATOM 462 N N . HIS A . 60 ? 21.685 41.894 24.095 0.00 0 A
|
||||
ATOM 463 C CA . HIS A . 60 ? 22.877 41.116 24.412 0.00 0 A
|
||||
ATOM 464 C C . HIS A . 60 ? 24.158 41.904 24.638 0.00 0 A
|
||||
ATOM 465 O O . HIS A . 60 ? 25.158 41.344 25.078 0.00 0 A
|
||||
ATOM 465 O O . HIS A . 60 ? 25.158 41.344 25.078 -1.62 0 A
|
||||
ATOM 466 C CB . HIS A . 60 ? 23.129 40.084 23.309 0.00 0 A
|
||||
ATOM 467 C CG . HIS A . 60 ? 23.547 40.688 22.003 0.00 0 A
|
||||
ATOM 468 N ND1 . HIS A . 60 ? 22.643 41.187 21.089 0.00 0 A
|
||||
@@ -629,7 +629,7 @@ ATOM 609 O OG . SER A . 79 ? 25.802 34.452 16.172 0.00 0
|
||||
ATOM 610 N N . GLY A . 80 ? 23.617 36.549 14.815 0.00 0 A
|
||||
ATOM 611 C CA . GLY A . 80 ? 22.490 36.294 13.936 0.00 0 A
|
||||
ATOM 612 C C . GLY A . 80 ? 21.685 37.488 13.466 0.00 0 A
|
||||
ATOM 613 O O . GLY A . 80 ? 22.190 38.611 13.380 -1.07 0 A
|
||||
ATOM 613 O O . GLY A . 80 ? 22.190 38.611 13.380 0.00 0 A
|
||||
ATOM 614 N N . GLY A . 81 ? 20.416 37.230 13.161 0.00 0 A
|
||||
ATOM 615 C CA . GLY A . 81 ? 19.529 38.276 12.689 0.00 0 A
|
||||
ATOM 616 C C . GLY A . 81 ? 18.939 37.935 11.332 0.00 0 A
|
||||
@@ -682,8 +682,8 @@ ATOM 662 C CG . ARG A . 87 ? 21.394 36.553 6.201 0.00 0
|
||||
ATOM 663 C CD . ARG A . 87 ? 20.856 36.029 7.533 0.00 0 A
|
||||
ATOM 664 N NE . ARG A . 87 ? 21.879 35.978 8.574 0.00 0 A
|
||||
ATOM 665 C CZ . ARG A . 87 ? 22.430 37.047 9.144 0.00 0 A
|
||||
ATOM 666 N NH1 . ARG A . 87 ? 22.062 38.269 8.777 -2.61 0 A
|
||||
ATOM 667 N NH2 . ARG A . 87 ? 23.345 36.894 10.092 -4.12 0 A
|
||||
ATOM 666 N NH1 . ARG A . 87 ? 22.062 38.269 8.777 -4.12 0 A
|
||||
ATOM 667 N NH2 . ARG A . 87 ? 23.345 36.894 10.092 -1.93 0 A
|
||||
ATOM 668 N N . SER A . 88 ? 19.796 39.808 4.725 0.00 0 A
|
||||
ATOM 669 C CA . SER A . 88 ? 20.319 41.168 4.848 0.00 0 A
|
||||
ATOM 670 C C . SER A . 88 ? 19.779 42.086 3.763 0.00 0 A
|
||||
@@ -877,7 +877,7 @@ ATOM 857 N ND2 . ASN A . 112 ? 25.973 47.831 -0.009 0.00 0
|
||||
ATOM 858 N N . THR A . 113 ? 24.686 45.203 5.123 0.00 0 A
|
||||
ATOM 859 C CA . THR A . 113 ? 24.527 43.954 5.854 0.00 0 A
|
||||
ATOM 860 C C . THR A . 113 ? 23.498 44.091 6.974 0.00 0 A
|
||||
ATOM 861 O O . THR A . 113 ? 23.582 43.411 7.996 -4.69 0 A
|
||||
ATOM 861 O O . THR A . 113 ? 23.582 43.411 7.996 -5.36 0 A
|
||||
ATOM 862 C CB . THR A . 113 ? 25.860 43.490 6.456 0.00 0 A
|
||||
ATOM 863 O OG1 . THR A . 113 ? 26.407 44.539 7.260 0.00 0 A
|
||||
ATOM 864 C CG2 . THR A . 113 ? 26.850 43.117 5.347 0.00 0 A
|
||||
@@ -1807,7 +1807,7 @@ ATOM 1787 C CD . ARG B . 61 ? 15.961 88.260 38.521 0.00 0
|
||||
ATOM 1788 N NE . ARG B . 61 ? 14.906 89.269 38.594 0.00 0 B
|
||||
ATOM 1789 C CZ . ARG B . 61 ? 13.831 89.292 37.808 0.00 0 B
|
||||
ATOM 1790 N NH1 . ARG B . 61 ? 13.659 88.360 36.879 0.00 0 B
|
||||
ATOM 1791 N NH2 . ARG B . 61 ? 12.927 90.252 37.946 -4.37 0 B
|
||||
ATOM 1791 N NH2 . ARG B . 61 ? 12.927 90.252 37.946 -1.09 0 B
|
||||
ATOM 1792 N N . ILE B . 62 ? 15.192 84.329 41.806 0.00 0 B
|
||||
ATOM 1793 C CA . ILE B . 62 ? 13.926 83.743 42.225 0.00 0 B
|
||||
ATOM 1794 C C . ILE B . 62 ? 13.156 84.764 43.053 0.00 0 B
|
||||
@@ -2498,12 +2498,12 @@ ATOM 2478 C CB . ALA B . 153 ? 15.056 87.549 48.607 0.00 0
|
||||
ATOM 2479 N N . LYS B . 154 ? 12.406 88.974 47.844 0.00 0 B
|
||||
ATOM 2480 C CA . LYS B . 154 ? 11.675 90.001 47.104 0.00 0 B
|
||||
ATOM 2481 C C . LYS B . 154 ? 12.565 90.692 46.075 0.00 0 B
|
||||
ATOM 2482 O O . LYS B . 154 ? 12.088 91.141 45.036 0.00 0 B
|
||||
ATOM 2482 O O . LYS B . 154 ? 12.088 91.141 45.036 -0.54 0 B
|
||||
ATOM 2483 C CB . LYS B . 154 ? 11.096 91.033 48.071 0.00 0 B
|
||||
ATOM 2484 N N . SER B . 155 ? 13.858 90.777 46.370 0.00 0 B
|
||||
ATOM 2485 C CA . SER B . 155 ? 14.806 91.415 45.464 0.00 0 B
|
||||
ATOM 2486 C C . SER B . 155 ? 15.208 90.467 44.338 0.00 0 B
|
||||
ATOM 2487 O O . SER B . 155 ? 15.773 90.893 43.331 -1.62 0 B
|
||||
ATOM 2487 O O . SER B . 155 ? 15.773 90.893 43.331 -3.35 0 B
|
||||
ATOM 2488 C CB . SER B . 155 ? 16.059 91.844 46.226 0.00 0 B
|
||||
ATOM 2489 O OG . SER B . 155 ? 16.736 90.715 46.751 0.00 0 B
|
||||
ATOM 2490 N N . GLY B . 156 ? 14.919 89.180 44.521 0.00 0 B
|
||||
@@ -2689,154 +2689,162 @@ HETATM 64 V APOL . STP C . 1 ? 10.093 87.611 33.467 0.00 0
|
||||
HETATM 65 V APOL . STP C . 1 ? 10.538 87.926 33.379 0.00 0 C
|
||||
HETATM 66 V APOL . STP C . 1 ? 33.888 49.647 16.687 0.00 0 C
|
||||
HETATM 67 V APOL . STP C . 1 ? 17.468 87.092 29.886 0.00 0 C
|
||||
HETATM 68 V APOL . STP C . 1 ? 33.220 49.873 17.122 0.00 0 C
|
||||
HETATM 69 V APOL . STP C . 1 ? 9.423 86.425 34.239 0.00 0 C
|
||||
HETATM 70 V APOL . STP C . 1 ? 9.363 86.402 34.268 0.00 0 C
|
||||
HETATM 71 V APOL . STP C . 1 ? 17.156 90.553 34.548 0.00 0 C
|
||||
HETATM 72 V APOL . STP C . 1 ? 18.977 88.996 36.323 0.00 0 C
|
||||
HETATM 73 V APOL . STP C . 1 ? 18.801 90.804 35.327 0.00 0 C
|
||||
HETATM 74 V APOL . STP C . 1 ? 18.268 89.945 34.975 0.00 0 C
|
||||
HETATM 75 V APOL . STP C . 1 ? 18.868 89.208 35.945 0.00 0 C
|
||||
HETATM 76 V APOL . STP C . 1 ? 18.065 88.657 35.595 0.00 0 C
|
||||
HETATM 77 V APOL . STP C . 1 ? 18.379 89.193 35.362 0.00 0 C
|
||||
HETATM 78 V APOL . STP C . 1 ? 18.882 87.605 27.239 0.00 0 C
|
||||
HETATM 79 V APOL . STP C . 1 ? 13.300 94.652 30.063 0.00 0 C
|
||||
HETATM 80 V APOL . STP C . 1 ? 13.169 88.280 31.543 0.00 0 C
|
||||
HETATM 81 V APOL . STP C . 1 ? 12.965 87.866 31.201 0.00 0 C
|
||||
HETATM 82 V APOL . STP C . 1 ? 17.206 86.955 29.975 0.00 0 C
|
||||
HETATM 83 V APOL . STP C . 1 ? 17.313 86.932 29.848 0.00 0 C
|
||||
HETATM 84 V APOL . STP C . 1 ? 17.260 86.826 29.857 0.00 0 C
|
||||
HETATM 85 V APOL . STP C . 1 ? 17.647 86.903 29.170 0.00 0 C
|
||||
HETATM 86 V APOL . STP C . 1 ? 17.446 86.914 29.625 0.00 0 C
|
||||
HETATM 87 V APOL . STP C . 1 ? 17.540 86.349 29.071 0.00 0 C
|
||||
HETATM 88 V APOL . STP C . 1 ? 17.825 86.147 28.464 0.00 0 C
|
||||
HETATM 89 V APOL . STP C . 1 ? 17.638 86.291 28.817 0.00 0 C
|
||||
HETATM 90 V APOL . STP C . 1 ? 17.589 86.200 28.737 0.00 0 C
|
||||
HETATM 91 V APOL . STP C . 1 ? 17.310 86.348 29.432 0.00 0 C
|
||||
HETATM 92 V APOL . STP C . 1 ? 24.622 40.674 10.795 0.00 0 C
|
||||
HETATM 93 V APOL . STP C . 1 ? 27.005 49.985 17.993 0.00 0 C
|
||||
HETATM 94 V APOL . STP C . 1 ? 26.839 50.582 18.014 0.00 0 C
|
||||
HETATM 95 V APOL . STP C . 1 ? 27.676 50.218 16.945 0.00 0 C
|
||||
HETATM 96 V APOL . STP C . 1 ? 26.991 50.900 17.679 0.00 0 C
|
||||
HETATM 97 V APOL . STP C . 1 ? 30.592 49.040 16.768 0.00 0 C
|
||||
HETATM 98 V APOL . STP C . 1 ? 31.112 44.097 16.205 0.00 0 C
|
||||
HETATM 99 V APOL . STP C . 1 ? 26.685 48.719 17.768 0.00 0 C
|
||||
HETATM 100 V APOL . STP C . 1 ? 27.314 49.434 17.751 0.00 0 C
|
||||
HETATM 101 V APOL . STP C . 1 ? 30.711 48.752 16.393 0.00 0 C
|
||||
HETATM 102 V APOL . STP C . 1 ? 31.020 47.339 15.614 0.00 0 C
|
||||
HETATM 103 V APOL . STP C . 1 ? 29.111 49.193 16.737 0.00 0 C
|
||||
HETATM 104 V APOL . STP C . 1 ? 27.150 48.349 16.835 0.00 0 C
|
||||
HETATM 105 V APOL . STP C . 1 ? 28.085 46.923 16.028 0.00 0 C
|
||||
HETATM 106 V APOL . STP C . 1 ? 29.429 38.000 16.814 0.00 0 C
|
||||
HETATM 107 V APOL . STP C . 1 ? 25.337 41.857 10.796 0.00 0 C
|
||||
HETATM 108 V APOL . STP C . 1 ? 10.851 87.154 34.207 0.00 0 C
|
||||
HETATM 109 V APOL . STP C . 1 ? 10.692 87.013 34.265 0.00 0 C
|
||||
HETATM 110 V APOL . STP C . 1 ? 11.818 86.568 34.068 0.00 0 C
|
||||
HETATM 111 V APOL . STP C . 1 ? 12.318 85.510 34.106 0.00 0 C
|
||||
HETATM 112 V APOL . STP C . 1 ? 5.545 90.375 43.119 0.00 0 C
|
||||
HETATM 113 V APOL . STP C . 1 ? 4.561 89.333 40.639 0.00 0 C
|
||||
HETATM 114 V APOL . STP C . 1 ? 4.611 89.401 40.637 0.00 0 C
|
||||
HETATM 115 V APOL . STP C . 1 ? 6.032 91.564 41.830 0.00 0 C
|
||||
HETATM 116 V APOL . STP C . 1 ? 6.186 90.504 39.052 0.00 0 C
|
||||
HETATM 117 V APOL . STP C . 1 ? 6.160 90.509 39.113 0.00 0 C
|
||||
HETATM 118 V APOL . STP C . 1 ? 17.990 86.008 28.210 0.00 0 C
|
||||
HETATM 119 V APOL . STP C . 1 ? 18.006 86.098 28.176 0.00 0 C
|
||||
HETATM 120 V APOL . STP C . 1 ? 19.521 87.572 27.205 0.00 0 C
|
||||
HETATM 121 V APOL . STP C . 1 ? 19.240 87.483 27.521 0.00 0 C
|
||||
HETATM 122 V APOL . STP C . 1 ? 18.718 87.116 27.484 0.00 0 C
|
||||
HETATM 123 V APOL . STP C . 1 ? 18.711 87.054 27.742 0.00 0 C
|
||||
HETATM 124 V APOL . STP C . 1 ? 19.118 87.451 27.484 0.00 0 C
|
||||
HETATM 125 V APOL . STP C . 1 ? 19.138 87.454 27.544 0.00 0 C
|
||||
HETATM 126 V APOL . STP C . 1 ? 17.547 86.179 28.768 0.00 0 C
|
||||
HETATM 127 V APOL . STP C . 1 ? 24.404 40.531 10.860 0.00 0 C
|
||||
HETATM 128 V APOL . STP C . 1 ? 24.678 40.696 10.870 0.00 0 C
|
||||
HETATM 129 V APOL . STP C . 1 ? 25.061 40.721 10.992 0.00 0 C
|
||||
HETATM 130 V APOL . STP C . 1 ? 34.434 54.099 24.046 0.00 0 C
|
||||
HETATM 131 V APOL . STP C . 1 ? 34.785 54.066 24.214 0.00 0 C
|
||||
HETATM 132 V APOL . STP C . 1 ? 30.243 49.144 18.082 0.00 0 C
|
||||
HETATM 133 V APOL . STP C . 1 ? 33.629 50.117 17.900 0.00 0 C
|
||||
HETATM 134 V APOL . STP C . 1 ? 32.643 53.327 21.021 0.00 0 C
|
||||
HETATM 135 V APOL . STP C . 1 ? 33.259 50.367 13.555 0.00 0 C
|
||||
HETATM 136 V APOL . STP C . 1 ? 32.796 52.509 13.407 0.00 0 C
|
||||
HETATM 137 V APOL . STP C . 1 ? 31.179 49.730 10.161 0.00 0 C
|
||||
HETATM 138 V APOL . STP C . 1 ? 25.397 48.219 17.846 0.00 0 C
|
||||
HETATM 139 V APOL . STP C . 1 ? 25.657 48.105 17.477 0.00 0 C
|
||||
HETATM 140 V APOL . STP C . 1 ? 32.744 47.500 12.564 0.00 0 C
|
||||
HETATM 141 V APOL . STP C . 1 ? 32.680 48.711 11.135 0.00 0 C
|
||||
HETATM 142 V APOL . STP C . 1 ? 30.293 34.983 19.208 0.00 0 C
|
||||
HETATM 143 V APOL . STP C . 1 ? 30.515 37.558 12.012 0.00 0 C
|
||||
HETATM 144 V APOL . STP C . 1 ? 28.816 38.796 12.429 0.00 0 C
|
||||
HETATM 145 V APOL . STP C . 1 ? 25.694 40.137 11.519 0.00 0 C
|
||||
HETATM 146 V APOL . STP C . 1 ? 25.745 40.188 11.663 0.00 0 C
|
||||
HETATM 147 V APOL . STP C . 1 ? 30.778 40.864 18.244 0.00 0 C
|
||||
HETATM 148 V APOL . STP C . 1 ? 29.300 41.260 18.522 0.00 0 C
|
||||
HETATM 149 V APOL . STP C . 1 ? 29.435 42.951 17.876 0.00 0 C
|
||||
HETATM 150 V APOL . STP C . 1 ? 17.364 91.328 34.163 0.00 0 C
|
||||
HETATM 151 V APOL . STP C . 1 ? 17.378 91.256 34.191 0.00 0 C
|
||||
HETATM 152 V APOL . STP C . 1 ? 17.444 91.177 34.269 0.00 0 C
|
||||
HETATM 153 V APOL . STP C . 1 ? 17.348 91.074 34.310 0.00 0 C
|
||||
HETATM 154 V APOL . STP C . 1 ? 30.062 47.686 12.765 0.00 0 C
|
||||
HETATM 155 V APOL . STP C . 1 ? 26.323 48.692 15.710 0.00 0 C
|
||||
HETATM 156 V APOL . STP C . 1 ? 30.408 47.380 15.676 0.00 0 C
|
||||
HETATM 157 V APOL . STP C . 1 ? 28.125 47.095 15.991 0.00 0 C
|
||||
HETATM 158 V APOL . STP C . 1 ? 27.417 50.537 16.276 0.00 0 C
|
||||
HETATM 159 V APOL . STP C . 1 ? 27.373 50.707 16.089 0.00 0 C
|
||||
HETATM 160 V APOL . STP C . 1 ? 27.302 48.395 16.701 0.00 0 C
|
||||
HETATM 161 V APOL . STP C . 1 ? 27.841 49.832 16.849 0.00 0 C
|
||||
HETATM 162 V APOL . STP C . 1 ? 28.558 49.429 16.774 0.00 0 C
|
||||
HETATM 163 V APOL . STP C . 1 ? 27.865 49.337 16.994 0.00 0 C
|
||||
HETATM 164 V APOL . STP C . 1 ? 28.735 49.235 16.785 0.00 0 C
|
||||
HETATM 165 V APOL . STP C . 1 ? 31.288 55.409 23.269 0.00 0 C
|
||||
HETATM 166 V APOL . STP C . 1 ? 32.312 48.943 10.498 0.00 0 C
|
||||
HETATM 167 V APOL . STP C . 1 ? 34.237 48.223 11.050 0.00 0 C
|
||||
HETATM 168 V APOL . STP C . 1 ? 24.685 41.731 11.638 0.00 0 C
|
||||
HETATM 169 V APOL . STP C . 1 ? 23.857 42.701 11.472 0.00 0 C
|
||||
HETATM 170 V APOL . STP C . 1 ? 28.622 41.347 18.970 0.00 0 C
|
||||
HETATM 171 V APOL . STP C . 1 ? 28.182 41.101 20.281 0.00 0 C
|
||||
HETATM 172 V APOL . STP C . 1 ? 24.517 43.394 13.603 0.00 0 C
|
||||
HETATM 173 V APOL . STP C . 1 ? 24.414 43.155 13.231 0.00 0 C
|
||||
HETATM 174 V APOL . STP C . 1 ? 27.454 47.131 15.066 0.00 0 C
|
||||
HETATM 175 V APOL . STP C . 1 ? 25.046 43.340 13.819 0.00 0 C
|
||||
HETATM 176 V APOL . STP C . 1 ? 24.700 43.363 13.625 0.00 0 C
|
||||
HETATM 177 V APOL . STP C . 1 ? 28.073 46.895 16.026 0.00 0 C
|
||||
HETATM 178 V APOL . STP C . 1 ? 28.133 46.815 16.042 0.00 0 C
|
||||
HETATM 179 V APOL . STP C . 1 ? 30.376 42.824 16.523 0.00 0 C
|
||||
HETATM 180 V APOL . STP C . 1 ? 30.365 42.854 16.522 0.00 0 C
|
||||
HETATM 181 V APOL . STP C . 1 ? 30.061 42.491 17.173 0.00 0 C
|
||||
HETATM 182 V APOL . STP C . 1 ? 29.539 42.849 17.699 0.00 0 C
|
||||
HETATM 183 V APOL . STP C . 1 ? 29.681 42.794 17.547 0.00 0 C
|
||||
HETATM 184 V APOL . STP C . 1 ? 28.734 41.753 18.363 0.00 0 C
|
||||
HETATM 185 V APOL . STP C . 1 ? 27.985 42.238 18.956 0.00 0 C
|
||||
HETATM 186 V APOL . STP C . 1 ? 28.539 41.757 18.517 0.00 0 C
|
||||
HETATM 187 V APOL . STP C . 1 ? 29.507 42.806 17.744 0.00 0 C
|
||||
HETATM 188 V APOL . STP C . 1 ? 29.791 42.296 17.519 0.00 0 C
|
||||
HETATM 189 V APOL . STP C . 1 ? 25.552 40.651 11.800 0.00 0 C
|
||||
HETATM 190 V APOL . STP C . 1 ? 25.702 41.429 12.209 0.00 0 C
|
||||
HETATM 191 V APOL . STP C . 1 ? 25.788 41.400 12.282 0.00 0 C
|
||||
HETATM 192 V APOL . STP C . 1 ? 25.003 41.310 11.497 0.00 0 C
|
||||
HETATM 193 V APOL . STP C . 1 ? 25.002 41.301 11.494 0.00 0 C
|
||||
HETATM 194 V APOL . STP C . 1 ? 24.966 42.497 12.680 0.00 0 C
|
||||
HETATM 195 V APOL . STP C . 1 ? 24.684 41.731 11.659 0.00 0 C
|
||||
HETATM 196 V APOL . STP C . 1 ? 24.715 41.678 11.631 0.00 0 C
|
||||
HETATM 197 V APOL . STP C . 1 ? 24.813 41.386 11.520 0.00 0 C
|
||||
HETATM 198 V APOL . STP C . 1 ? 24.837 43.023 13.213 0.00 0 C
|
||||
HETATM 199 V APOL . STP C . 1 ? 24.938 43.175 13.547 0.00 0 C
|
||||
HETATM 200 V APOL . STP C . 1 ? 24.059 42.452 12.156 0.00 0 C
|
||||
HETATM 201 V APOL . STP C . 1 ? 24.523 43.068 13.102 0.00 0 C
|
||||
HETATM 202 V APOL . STP C . 1 ? 23.664 42.606 12.414 0.00 0 C
|
||||
HETATM 203 V APOL . STP C . 1 ? 24.396 43.128 13.200 0.00 0 C
|
||||
HETATM 204 V APOL . STP C . 1 ? 24.435 43.138 13.214 0.00 0 C
|
||||
HETATM 205 V APOL . STP C . 1 ? 24.518 43.086 13.129 0.00 0 C
|
||||
HETATM 206 V APOL . STP C . 1 ? 24.575 43.157 13.291 0.00 0 C
|
||||
HETATM 207 V APOL . STP C . 1 ? 31.063 55.664 23.330 0.00 0 C
|
||||
HETATM 208 V APOL . STP C . 1 ? 33.721 54.466 25.554 0.00 0 C
|
||||
HETATM 209 V APOL . STP C . 1 ? 25.197 43.355 14.014 0.00 0 C
|
||||
HETATM 210 V APOL . STP C . 1 ? 25.635 43.546 14.505 0.00 0 C
|
||||
HETATM 211 V APOL . STP C . 1 ? 25.403 43.098 14.044 0.00 0 C
|
||||
HETATM 212 V APOL . STP C . 1 ? 26.324 42.901 14.728 0.00 0 C
|
||||
HETATM 213 V APOL . STP C . 1 ? 26.006 42.758 14.370 0.00 0 C
|
||||
HETATM 214 V APOL . STP C . 1 ? 28.626 39.926 18.156 0.00 0 C
|
||||
HETATM 215 V APOL . STP C . 1 ? 30.514 38.191 17.400 0.00 0 C
|
||||
HETATM 216 V APOL . STP C . 1 ? 29.885 37.934 17.493 0.00 0 C
|
||||
HETATM 217 V APOL . STP C . 1 ? 29.459 38.005 16.840 0.00 0 C
|
||||
HETATM 68 V APOL . STP C . 1 ? 26.368 39.013 7.356 0.00 0 C
|
||||
HETATM 69 V APOL . STP C . 1 ? 33.220 49.873 17.122 0.00 0 C
|
||||
HETATM 70 V APOL . STP C . 1 ? 30.363 38.669 24.413 0.00 0 C
|
||||
HETATM 71 V APOL . STP C . 1 ? 9.423 86.425 34.239 0.00 0 C
|
||||
HETATM 72 V APOL . STP C . 1 ? 9.363 86.402 34.268 0.00 0 C
|
||||
HETATM 73 V APOL . STP C . 1 ? 17.156 90.553 34.548 0.00 0 C
|
||||
HETATM 74 V APOL . STP C . 1 ? 18.977 88.996 36.323 0.00 0 C
|
||||
HETATM 75 V APOL . STP C . 1 ? 18.801 90.804 35.327 0.00 0 C
|
||||
HETATM 76 V APOL . STP C . 1 ? 18.268 89.945 34.975 0.00 0 C
|
||||
HETATM 77 V APOL . STP C . 1 ? 18.868 89.208 35.945 0.00 0 C
|
||||
HETATM 78 V APOL . STP C . 1 ? 18.065 88.657 35.595 0.00 0 C
|
||||
HETATM 79 V APOL . STP C . 1 ? 18.379 89.193 35.362 0.00 0 C
|
||||
HETATM 80 V APOL . STP C . 1 ? 18.882 87.605 27.239 0.00 0 C
|
||||
HETATM 81 V APOL . STP C . 1 ? 13.300 94.652 30.063 0.00 0 C
|
||||
HETATM 82 V APOL . STP C . 1 ? 13.169 88.280 31.543 0.00 0 C
|
||||
HETATM 83 V APOL . STP C . 1 ? 12.965 87.866 31.201 0.00 0 C
|
||||
HETATM 84 V APOL . STP C . 1 ? 17.206 86.955 29.975 0.00 0 C
|
||||
HETATM 85 V APOL . STP C . 1 ? 17.313 86.932 29.848 0.00 0 C
|
||||
HETATM 86 V APOL . STP C . 1 ? 17.260 86.826 29.857 0.00 0 C
|
||||
HETATM 87 V APOL . STP C . 1 ? 17.647 86.903 29.170 0.00 0 C
|
||||
HETATM 88 V APOL . STP C . 1 ? 17.446 86.914 29.625 0.00 0 C
|
||||
HETATM 89 V APOL . STP C . 1 ? 17.540 86.349 29.071 0.00 0 C
|
||||
HETATM 90 V APOL . STP C . 1 ? 17.825 86.147 28.464 0.00 0 C
|
||||
HETATM 91 V APOL . STP C . 1 ? 17.638 86.291 28.817 0.00 0 C
|
||||
HETATM 92 V APOL . STP C . 1 ? 17.589 86.200 28.737 0.00 0 C
|
||||
HETATM 93 V APOL . STP C . 1 ? 17.310 86.348 29.432 0.00 0 C
|
||||
HETATM 94 V APOL . STP C . 1 ? 24.622 40.674 10.795 0.00 0 C
|
||||
HETATM 95 V APOL . STP C . 1 ? 27.005 49.985 17.993 0.00 0 C
|
||||
HETATM 96 V APOL . STP C . 1 ? 26.839 50.582 18.014 0.00 0 C
|
||||
HETATM 97 V APOL . STP C . 1 ? 27.676 50.218 16.945 0.00 0 C
|
||||
HETATM 98 V APOL . STP C . 1 ? 26.991 50.900 17.679 0.00 0 C
|
||||
HETATM 99 V APOL . STP C . 1 ? 30.592 49.040 16.768 0.00 0 C
|
||||
HETATM 100 V APOL . STP C . 1 ? 31.112 44.097 16.205 0.00 0 C
|
||||
HETATM 101 V APOL . STP C . 1 ? 26.685 48.719 17.768 0.00 0 C
|
||||
HETATM 102 V APOL . STP C . 1 ? 27.314 49.434 17.751 0.00 0 C
|
||||
HETATM 103 V APOL . STP C . 1 ? 30.711 48.752 16.393 0.00 0 C
|
||||
HETATM 104 V APOL . STP C . 1 ? 31.020 47.339 15.614 0.00 0 C
|
||||
HETATM 105 V APOL . STP C . 1 ? 29.111 49.193 16.737 0.00 0 C
|
||||
HETATM 106 V APOL . STP C . 1 ? 27.150 48.349 16.835 0.00 0 C
|
||||
HETATM 107 V APOL . STP C . 1 ? 28.085 46.923 16.028 0.00 0 C
|
||||
HETATM 108 V APOL . STP C . 1 ? 29.429 38.000 16.814 0.00 0 C
|
||||
HETATM 109 V APOL . STP C . 1 ? 25.337 41.857 10.796 0.00 0 C
|
||||
HETATM 110 V APOL . STP C . 1 ? 26.549 39.030 7.512 0.00 0 C
|
||||
HETATM 111 V APOL . STP C . 1 ? 25.458 40.233 9.519 0.00 0 C
|
||||
HETATM 112 V APOL . STP C . 1 ? 26.179 39.423 7.970 0.00 0 C
|
||||
HETATM 113 V APOL . STP C . 1 ? 25.736 40.004 8.551 0.00 0 C
|
||||
HETATM 114 V APOL . STP C . 1 ? 10.851 87.154 34.207 0.00 0 C
|
||||
HETATM 115 V APOL . STP C . 1 ? 10.692 87.013 34.265 0.00 0 C
|
||||
HETATM 116 V APOL . STP C . 1 ? 11.818 86.568 34.068 0.00 0 C
|
||||
HETATM 117 V APOL . STP C . 1 ? 12.318 85.510 34.106 0.00 0 C
|
||||
HETATM 118 V APOL . STP C . 1 ? 5.545 90.375 43.119 0.00 0 C
|
||||
HETATM 119 V APOL . STP C . 1 ? 4.561 89.333 40.639 0.00 0 C
|
||||
HETATM 120 V APOL . STP C . 1 ? 4.611 89.401 40.637 0.00 0 C
|
||||
HETATM 121 V APOL . STP C . 1 ? 6.032 91.564 41.830 0.00 0 C
|
||||
HETATM 122 V APOL . STP C . 1 ? 6.186 90.504 39.052 0.00 0 C
|
||||
HETATM 123 V APOL . STP C . 1 ? 6.160 90.509 39.113 0.00 0 C
|
||||
HETATM 124 V APOL . STP C . 1 ? 17.990 86.008 28.210 0.00 0 C
|
||||
HETATM 125 V APOL . STP C . 1 ? 18.006 86.098 28.176 0.00 0 C
|
||||
HETATM 126 V APOL . STP C . 1 ? 19.521 87.572 27.205 0.00 0 C
|
||||
HETATM 127 V APOL . STP C . 1 ? 19.240 87.483 27.521 0.00 0 C
|
||||
HETATM 128 V APOL . STP C . 1 ? 18.718 87.116 27.484 0.00 0 C
|
||||
HETATM 129 V APOL . STP C . 1 ? 18.711 87.054 27.742 0.00 0 C
|
||||
HETATM 130 V APOL . STP C . 1 ? 19.118 87.451 27.484 0.00 0 C
|
||||
HETATM 131 V APOL . STP C . 1 ? 19.138 87.454 27.544 0.00 0 C
|
||||
HETATM 132 V APOL . STP C . 1 ? 17.547 86.179 28.768 0.00 0 C
|
||||
HETATM 133 V APOL . STP C . 1 ? 24.404 40.531 10.860 0.00 0 C
|
||||
HETATM 134 V APOL . STP C . 1 ? 24.678 40.696 10.870 0.00 0 C
|
||||
HETATM 135 V APOL . STP C . 1 ? 25.061 40.721 10.992 0.00 0 C
|
||||
HETATM 136 V APOL . STP C . 1 ? 34.434 54.099 24.046 0.00 0 C
|
||||
HETATM 137 V APOL . STP C . 1 ? 34.785 54.066 24.214 0.00 0 C
|
||||
HETATM 138 V APOL . STP C . 1 ? 30.243 49.144 18.082 0.00 0 C
|
||||
HETATM 139 V APOL . STP C . 1 ? 33.629 50.117 17.900 0.00 0 C
|
||||
HETATM 140 V APOL . STP C . 1 ? 32.643 53.327 21.021 0.00 0 C
|
||||
HETATM 141 V APOL . STP C . 1 ? 33.259 50.367 13.555 0.00 0 C
|
||||
HETATM 142 V APOL . STP C . 1 ? 32.796 52.509 13.407 0.00 0 C
|
||||
HETATM 143 V APOL . STP C . 1 ? 31.179 49.730 10.161 0.00 0 C
|
||||
HETATM 144 V APOL . STP C . 1 ? 25.397 48.219 17.846 0.00 0 C
|
||||
HETATM 145 V APOL . STP C . 1 ? 25.657 48.105 17.477 0.00 0 C
|
||||
HETATM 146 V APOL . STP C . 1 ? 32.744 47.500 12.564 0.00 0 C
|
||||
HETATM 147 V APOL . STP C . 1 ? 32.680 48.711 11.135 0.00 0 C
|
||||
HETATM 148 V APOL . STP C . 1 ? 30.293 34.983 19.208 0.00 0 C
|
||||
HETATM 149 V APOL . STP C . 1 ? 30.515 37.558 12.012 0.00 0 C
|
||||
HETATM 150 V APOL . STP C . 1 ? 28.816 38.796 12.429 0.00 0 C
|
||||
HETATM 151 V APOL . STP C . 1 ? 25.694 40.137 11.519 0.00 0 C
|
||||
HETATM 152 V APOL . STP C . 1 ? 25.745 40.188 11.663 0.00 0 C
|
||||
HETATM 153 V APOL . STP C . 1 ? 30.778 40.864 18.244 0.00 0 C
|
||||
HETATM 154 V APOL . STP C . 1 ? 29.300 41.260 18.522 0.00 0 C
|
||||
HETATM 155 V APOL . STP C . 1 ? 30.155 39.400 23.865 0.00 0 C
|
||||
HETATM 156 V APOL . STP C . 1 ? 29.435 42.951 17.876 0.00 0 C
|
||||
HETATM 157 V APOL . STP C . 1 ? 17.364 91.328 34.163 0.00 0 C
|
||||
HETATM 158 V APOL . STP C . 1 ? 17.378 91.256 34.191 0.00 0 C
|
||||
HETATM 159 V APOL . STP C . 1 ? 17.444 91.177 34.269 0.00 0 C
|
||||
HETATM 160 V APOL . STP C . 1 ? 17.348 91.074 34.310 0.00 0 C
|
||||
HETATM 161 V APOL . STP C . 1 ? 30.062 47.686 12.765 0.00 0 C
|
||||
HETATM 162 V APOL . STP C . 1 ? 26.323 48.692 15.710 0.00 0 C
|
||||
HETATM 163 V APOL . STP C . 1 ? 30.408 47.380 15.676 0.00 0 C
|
||||
HETATM 164 V APOL . STP C . 1 ? 28.125 47.095 15.991 0.00 0 C
|
||||
HETATM 165 V APOL . STP C . 1 ? 27.417 50.537 16.276 0.00 0 C
|
||||
HETATM 166 V APOL . STP C . 1 ? 27.373 50.707 16.089 0.00 0 C
|
||||
HETATM 167 V APOL . STP C . 1 ? 27.302 48.395 16.701 0.00 0 C
|
||||
HETATM 168 V APOL . STP C . 1 ? 27.841 49.832 16.849 0.00 0 C
|
||||
HETATM 169 V APOL . STP C . 1 ? 28.558 49.429 16.774 0.00 0 C
|
||||
HETATM 170 V APOL . STP C . 1 ? 27.865 49.337 16.994 0.00 0 C
|
||||
HETATM 171 V APOL . STP C . 1 ? 28.735 49.235 16.785 0.00 0 C
|
||||
HETATM 172 V APOL . STP C . 1 ? 30.286 38.810 24.532 0.00 0 C
|
||||
HETATM 173 V APOL . STP C . 1 ? 31.288 55.409 23.269 0.00 0 C
|
||||
HETATM 174 V APOL . STP C . 1 ? 32.312 48.943 10.498 0.00 0 C
|
||||
HETATM 175 V APOL . STP C . 1 ? 34.237 48.223 11.050 0.00 0 C
|
||||
HETATM 176 V APOL . STP C . 1 ? 24.685 41.731 11.638 0.00 0 C
|
||||
HETATM 177 V APOL . STP C . 1 ? 23.857 42.701 11.472 0.00 0 C
|
||||
HETATM 178 V APOL . STP C . 1 ? 28.622 41.347 18.970 0.00 0 C
|
||||
HETATM 179 V APOL . STP C . 1 ? 28.182 41.101 20.281 0.00 0 C
|
||||
HETATM 180 V APOL . STP C . 1 ? 24.517 43.394 13.603 0.00 0 C
|
||||
HETATM 181 V APOL . STP C . 1 ? 24.414 43.155 13.231 0.00 0 C
|
||||
HETATM 182 V APOL . STP C . 1 ? 27.454 47.131 15.066 0.00 0 C
|
||||
HETATM 183 V APOL . STP C . 1 ? 25.046 43.340 13.819 0.00 0 C
|
||||
HETATM 184 V APOL . STP C . 1 ? 24.700 43.363 13.625 0.00 0 C
|
||||
HETATM 185 V APOL . STP C . 1 ? 28.073 46.895 16.026 0.00 0 C
|
||||
HETATM 186 V APOL . STP C . 1 ? 28.133 46.815 16.042 0.00 0 C
|
||||
HETATM 187 V APOL . STP C . 1 ? 30.376 42.824 16.523 0.00 0 C
|
||||
HETATM 188 V APOL . STP C . 1 ? 30.365 42.854 16.522 0.00 0 C
|
||||
HETATM 189 V APOL . STP C . 1 ? 30.061 42.491 17.173 0.00 0 C
|
||||
HETATM 190 V APOL . STP C . 1 ? 29.539 42.849 17.699 0.00 0 C
|
||||
HETATM 191 V APOL . STP C . 1 ? 29.681 42.794 17.547 0.00 0 C
|
||||
HETATM 192 V APOL . STP C . 1 ? 28.734 41.753 18.363 0.00 0 C
|
||||
HETATM 193 V APOL . STP C . 1 ? 27.985 42.238 18.956 0.00 0 C
|
||||
HETATM 194 V APOL . STP C . 1 ? 28.539 41.757 18.517 0.00 0 C
|
||||
HETATM 195 V APOL . STP C . 1 ? 29.507 42.806 17.744 0.00 0 C
|
||||
HETATM 196 V APOL . STP C . 1 ? 29.791 42.296 17.519 0.00 0 C
|
||||
HETATM 197 V APOL . STP C . 1 ? 25.552 40.651 11.800 0.00 0 C
|
||||
HETATM 198 V APOL . STP C . 1 ? 25.702 41.429 12.209 0.00 0 C
|
||||
HETATM 199 V APOL . STP C . 1 ? 25.788 41.400 12.282 0.00 0 C
|
||||
HETATM 200 V APOL . STP C . 1 ? 25.003 41.310 11.497 0.00 0 C
|
||||
HETATM 201 V APOL . STP C . 1 ? 25.002 41.301 11.494 0.00 0 C
|
||||
HETATM 202 V APOL . STP C . 1 ? 24.966 42.497 12.680 0.00 0 C
|
||||
HETATM 203 V APOL . STP C . 1 ? 24.684 41.731 11.659 0.00 0 C
|
||||
HETATM 204 V APOL . STP C . 1 ? 24.715 41.678 11.631 0.00 0 C
|
||||
HETATM 205 V APOL . STP C . 1 ? 24.813 41.386 11.520 0.00 0 C
|
||||
HETATM 206 V APOL . STP C . 1 ? 24.837 43.023 13.213 0.00 0 C
|
||||
HETATM 207 V APOL . STP C . 1 ? 24.938 43.175 13.547 0.00 0 C
|
||||
HETATM 208 V APOL . STP C . 1 ? 24.059 42.452 12.156 0.00 0 C
|
||||
HETATM 209 V APOL . STP C . 1 ? 24.523 43.068 13.102 0.00 0 C
|
||||
HETATM 210 V APOL . STP C . 1 ? 23.664 42.606 12.414 0.00 0 C
|
||||
HETATM 211 V APOL . STP C . 1 ? 24.396 43.128 13.200 0.00 0 C
|
||||
HETATM 212 V APOL . STP C . 1 ? 24.435 43.138 13.214 0.00 0 C
|
||||
HETATM 213 V APOL . STP C . 1 ? 24.518 43.086 13.129 0.00 0 C
|
||||
HETATM 214 V APOL . STP C . 1 ? 24.575 43.157 13.291 0.00 0 C
|
||||
HETATM 215 V APOL . STP C . 1 ? 31.063 55.664 23.330 0.00 0 C
|
||||
HETATM 216 V APOL . STP C . 1 ? 33.721 54.466 25.554 0.00 0 C
|
||||
HETATM 217 V APOL . STP C . 1 ? 25.197 43.355 14.014 0.00 0 C
|
||||
HETATM 218 V APOL . STP C . 1 ? 25.635 43.546 14.505 0.00 0 C
|
||||
HETATM 219 V APOL . STP C . 1 ? 25.403 43.098 14.044 0.00 0 C
|
||||
HETATM 220 V APOL . STP C . 1 ? 26.324 42.901 14.728 0.00 0 C
|
||||
HETATM 221 V APOL . STP C . 1 ? 26.006 42.758 14.370 0.00 0 C
|
||||
HETATM 222 V APOL . STP C . 1 ? 28.626 39.926 18.156 0.00 0 C
|
||||
HETATM 223 V APOL . STP C . 1 ? 30.514 38.191 17.400 0.00 0 C
|
||||
HETATM 224 V APOL . STP C . 1 ? 29.885 37.934 17.493 0.00 0 C
|
||||
HETATM 225 V APOL . STP C . 1 ? 29.459 38.005 16.840 0.00 0 C
|
||||
#
|
||||
|
||||
@@ -68,155 +68,163 @@ ATOM 64 C STP 1 10.093 87.611 33.467 0.00 4.07
|
||||
ATOM 65 C STP 1 10.538 87.926 33.379 0.00 4.35
|
||||
ATOM 66 O STP 1 33.888 49.647 16.687 0.00 6.03
|
||||
ATOM 67 O STP 1 17.468 87.092 29.886 0.00 3.61
|
||||
ATOM 68 O STP 1 33.220 49.873 17.122 0.00 5.53
|
||||
ATOM 69 C STP 1 9.423 86.425 34.239 0.00 3.53
|
||||
ATOM 70 C STP 1 9.363 86.402 34.268 0.00 3.50
|
||||
ATOM 71 O STP 1 17.156 90.553 34.548 0.00 4.74
|
||||
ATOM 72 O STP 1 18.977 88.996 36.323 0.00 3.80
|
||||
ATOM 73 O STP 1 18.801 90.804 35.327 0.00 4.97
|
||||
ATOM 74 O STP 1 18.268 89.945 34.975 0.00 4.55
|
||||
ATOM 75 O STP 1 18.868 89.208 35.945 0.00 4.00
|
||||
ATOM 76 O STP 1 18.065 88.657 35.595 0.00 3.63
|
||||
ATOM 77 O STP 1 18.379 89.193 35.362 0.00 4.09
|
||||
ATOM 78 O STP 1 18.882 87.605 27.239 0.00 3.92
|
||||
ATOM 79 O STP 1 13.300 94.652 30.063 0.00 5.74
|
||||
ATOM 80 O STP 1 13.169 88.280 31.543 0.00 3.79
|
||||
ATOM 81 C STP 1 12.965 87.866 31.201 0.00 3.42
|
||||
ATOM 82 O STP 1 17.206 86.955 29.975 0.00 3.57
|
||||
ATOM 83 O STP 1 17.313 86.932 29.848 0.00 3.60
|
||||
ATOM 84 O STP 1 17.260 86.826 29.857 0.00 3.56
|
||||
ATOM 85 O STP 1 17.647 86.903 29.170 0.00 3.65
|
||||
ATOM 86 O STP 1 17.446 86.914 29.625 0.00 3.62
|
||||
ATOM 87 O STP 1 17.540 86.349 29.071 0.00 3.57
|
||||
ATOM 88 O STP 1 17.825 86.147 28.464 0.00 3.66
|
||||
ATOM 89 O STP 1 17.638 86.291 28.817 0.00 3.62
|
||||
ATOM 90 O STP 1 17.589 86.200 28.737 0.00 3.57
|
||||
ATOM 91 C STP 1 17.310 86.348 29.432 0.00 3.47
|
||||
ATOM 92 O STP 1 24.622 40.674 10.795 0.00 4.05
|
||||
ATOM 93 C STP 1 27.005 49.985 17.993 0.00 3.82
|
||||
ATOM 94 C STP 1 26.839 50.582 18.014 0.00 3.60
|
||||
ATOM 95 C STP 1 27.676 50.218 16.945 0.00 4.09
|
||||
ATOM 96 C STP 1 26.991 50.900 17.679 0.00 3.59
|
||||
ATOM 97 O STP 1 30.592 49.040 16.768 0.00 4.84
|
||||
ATOM 98 O STP 1 31.112 44.097 16.205 0.00 5.49
|
||||
ATOM 99 O STP 1 26.685 48.719 17.768 0.00 3.95
|
||||
ATOM 100 C STP 1 27.314 49.434 17.751 0.00 4.15
|
||||
ATOM 101 O STP 1 30.711 48.752 16.393 0.00 5.04
|
||||
ATOM 102 O STP 1 31.020 47.339 15.614 0.00 5.44
|
||||
ATOM 103 O STP 1 29.111 49.193 16.737 0.00 4.56
|
||||
ATOM 104 O STP 1 27.150 48.349 16.835 0.00 4.29
|
||||
ATOM 105 O STP 1 28.085 46.923 16.028 0.00 4.46
|
||||
ATOM 106 O STP 1 29.429 38.000 16.814 0.00 3.95
|
||||
ATOM 107 O STP 1 25.337 41.857 10.796 0.00 3.65
|
||||
ATOM 108 C STP 1 10.851 87.154 34.207 0.00 4.06
|
||||
ATOM 109 C STP 1 10.692 87.013 34.265 0.00 3.95
|
||||
ATOM 110 O STP 1 11.818 86.568 34.068 0.00 3.81
|
||||
ATOM 111 C STP 1 12.318 85.510 34.106 0.00 3.44
|
||||
ATOM 112 O STP 1 5.545 90.375 43.119 0.00 4.74
|
||||
ATOM 113 C STP 1 4.561 89.333 40.639 0.00 3.85
|
||||
ATOM 114 C STP 1 4.611 89.401 40.637 0.00 3.86
|
||||
ATOM 115 C STP 1 6.032 91.564 41.830 0.00 5.21
|
||||
ATOM 116 C STP 1 6.186 90.504 39.052 0.00 3.61
|
||||
ATOM 117 C STP 1 6.160 90.509 39.113 0.00 3.63
|
||||
ATOM 118 O STP 1 17.990 86.008 28.210 0.00 3.70
|
||||
ATOM 119 O STP 1 18.006 86.098 28.176 0.00 3.73
|
||||
ATOM 120 O STP 1 19.521 87.572 27.205 0.00 4.19
|
||||
ATOM 121 O STP 1 19.240 87.483 27.521 0.00 4.22
|
||||
ATOM 122 O STP 1 18.718 87.116 27.484 0.00 3.98
|
||||
ATOM 123 O STP 1 18.711 87.054 27.742 0.00 4.02
|
||||
ATOM 124 O STP 1 19.118 87.451 27.484 0.00 4.20
|
||||
ATOM 125 O STP 1 19.138 87.454 27.544 0.00 4.22
|
||||
ATOM 126 O STP 1 17.547 86.179 28.768 0.00 3.54
|
||||
ATOM 127 O STP 1 24.404 40.531 10.860 0.00 3.87
|
||||
ATOM 128 O STP 1 24.678 40.696 10.870 0.00 4.10
|
||||
ATOM 129 O STP 1 25.061 40.721 10.992 0.00 4.29
|
||||
ATOM 130 C STP 1 34.434 54.099 24.046 0.00 5.83
|
||||
ATOM 131 C STP 1 34.785 54.066 24.214 0.00 6.17
|
||||
ATOM 132 O STP 1 30.243 49.144 18.082 0.00 3.84
|
||||
ATOM 133 O STP 1 33.629 50.117 17.900 0.00 5.37
|
||||
ATOM 134 C STP 1 32.643 53.327 21.021 0.00 3.69
|
||||
ATOM 135 O STP 1 33.259 50.367 13.555 0.00 5.25
|
||||
ATOM 136 O STP 1 32.796 52.509 13.407 0.00 3.99
|
||||
ATOM 137 O STP 1 31.179 49.730 10.161 0.00 4.05
|
||||
ATOM 138 C STP 1 25.397 48.219 17.846 0.00 3.48
|
||||
ATOM 139 C STP 1 25.657 48.105 17.477 0.00 3.55
|
||||
ATOM 140 O STP 1 32.744 47.500 12.564 0.00 5.68
|
||||
ATOM 141 O STP 1 32.680 48.711 11.135 0.00 5.22
|
||||
ATOM 142 O STP 1 30.293 34.983 19.208 0.00 5.09
|
||||
ATOM 143 C STP 1 30.515 37.558 12.012 0.00 5.68
|
||||
ATOM 144 O STP 1 28.816 38.796 12.429 0.00 4.55
|
||||
ATOM 145 O STP 1 25.694 40.137 11.519 0.00 4.25
|
||||
ATOM 146 O STP 1 25.745 40.188 11.663 0.00 4.25
|
||||
ATOM 147 O STP 1 30.778 40.864 18.244 0.00 5.65
|
||||
ATOM 148 O STP 1 29.300 41.260 18.522 0.00 4.72
|
||||
ATOM 149 O STP 1 29.435 42.951 17.876 0.00 4.50
|
||||
ATOM 150 O STP 1 17.364 91.328 34.163 0.00 5.47
|
||||
ATOM 151 O STP 1 17.378 91.256 34.191 0.00 5.43
|
||||
ATOM 152 O STP 1 17.444 91.177 34.269 0.00 5.37
|
||||
ATOM 153 O STP 1 17.348 91.074 34.310 0.00 5.25
|
||||
ATOM 154 O STP 1 30.062 47.686 12.765 0.00 3.67
|
||||
ATOM 155 C STP 1 26.323 48.692 15.710 0.00 3.43
|
||||
ATOM 156 O STP 1 30.408 47.380 15.676 0.00 5.15
|
||||
ATOM 157 O STP 1 28.125 47.095 15.991 0.00 4.51
|
||||
ATOM 158 C STP 1 27.417 50.537 16.276 0.00 3.74
|
||||
ATOM 159 C STP 1 27.373 50.707 16.089 0.00 3.59
|
||||
ATOM 160 C STP 1 27.302 48.395 16.701 0.00 4.37
|
||||
ATOM 161 C STP 1 27.841 49.832 16.849 0.00 4.30
|
||||
ATOM 162 C STP 1 28.558 49.429 16.774 0.00 4.43
|
||||
ATOM 163 C STP 1 27.865 49.337 16.994 0.00 4.49
|
||||
ATOM 164 O STP 1 28.735 49.235 16.785 0.00 4.53
|
||||
ATOM 165 C STP 1 31.288 55.409 23.269 0.00 3.49
|
||||
ATOM 166 O STP 1 32.312 48.943 10.498 0.00 4.81
|
||||
ATOM 167 O STP 1 34.237 48.223 11.050 0.00 6.07
|
||||
ATOM 168 O STP 1 24.685 41.731 11.638 0.00 4.16
|
||||
ATOM 169 O STP 1 23.857 42.701 11.472 0.00 3.56
|
||||
ATOM 170 O STP 1 28.622 41.347 18.970 0.00 4.24
|
||||
ATOM 171 O STP 1 28.182 41.101 20.281 0.00 3.62
|
||||
ATOM 172 C STP 1 24.517 43.394 13.603 0.00 3.46
|
||||
ATOM 173 C STP 1 24.414 43.155 13.231 0.00 3.58
|
||||
ATOM 174 O STP 1 27.454 47.131 15.066 0.00 3.72
|
||||
ATOM 175 O STP 1 25.046 43.340 13.819 0.00 3.59
|
||||
ATOM 176 C STP 1 24.700 43.363 13.625 0.00 3.53
|
||||
ATOM 177 O STP 1 28.073 46.895 16.026 0.00 4.44
|
||||
ATOM 178 O STP 1 28.133 46.815 16.042 0.00 4.43
|
||||
ATOM 179 O STP 1 30.376 42.824 16.523 0.00 5.68
|
||||
ATOM 180 O STP 1 30.365 42.854 16.522 0.00 5.67
|
||||
ATOM 181 O STP 1 30.061 42.491 17.173 0.00 5.36
|
||||
ATOM 182 O STP 1 29.539 42.849 17.699 0.00 4.70
|
||||
ATOM 183 O STP 1 29.681 42.794 17.547 0.00 4.87
|
||||
ATOM 184 O STP 1 28.734 41.753 18.363 0.00 4.47
|
||||
ATOM 185 O STP 1 27.985 42.238 18.956 0.00 3.70
|
||||
ATOM 186 O STP 1 28.539 41.757 18.517 0.00 4.33
|
||||
ATOM 187 O STP 1 29.507 42.806 17.744 0.00 4.69
|
||||
ATOM 188 O STP 1 29.791 42.296 17.519 0.00 5.14
|
||||
ATOM 189 O STP 1 25.552 40.651 11.800 0.00 4.24
|
||||
ATOM 190 O STP 1 25.702 41.429 12.209 0.00 4.09
|
||||
ATOM 191 O STP 1 25.788 41.400 12.282 0.00 4.07
|
||||
ATOM 192 O STP 1 25.003 41.310 11.497 0.00 4.32
|
||||
ATOM 193 O STP 1 25.002 41.301 11.494 0.00 4.32
|
||||
ATOM 194 O STP 1 24.966 42.497 12.680 0.00 3.75
|
||||
ATOM 195 O STP 1 24.684 41.731 11.659 0.00 4.16
|
||||
ATOM 196 O STP 1 24.715 41.678 11.631 0.00 4.18
|
||||
ATOM 197 O STP 1 24.813 41.386 11.520 0.00 4.25
|
||||
ATOM 198 O STP 1 24.837 43.023 13.213 0.00 3.66
|
||||
ATOM 199 O STP 1 24.938 43.175 13.547 0.00 3.62
|
||||
ATOM 200 O STP 1 24.059 42.452 12.156 0.00 3.85
|
||||
ATOM 201 O STP 1 24.523 43.068 13.102 0.00 3.64
|
||||
ATOM 202 O STP 1 23.664 42.606 12.414 0.00 3.66
|
||||
ATOM 203 O STP 1 24.396 43.128 13.200 0.00 3.58
|
||||
ATOM 204 O STP 1 24.435 43.138 13.214 0.00 3.59
|
||||
ATOM 205 O STP 1 24.518 43.086 13.129 0.00 3.63
|
||||
ATOM 206 O STP 1 24.575 43.157 13.291 0.00 3.61
|
||||
ATOM 207 C STP 1 31.063 55.664 23.330 0.00 3.47
|
||||
ATOM 208 O STP 1 33.721 54.466 25.554 0.00 5.34
|
||||
ATOM 209 O STP 1 25.197 43.355 14.014 0.00 3.58
|
||||
ATOM 210 O STP 1 25.635 43.546 14.505 0.00 3.53
|
||||
ATOM 211 O STP 1 25.403 43.098 14.044 0.00 3.59
|
||||
ATOM 212 O STP 1 26.324 42.901 14.728 0.00 3.68
|
||||
ATOM 213 O STP 1 26.006 42.758 14.370 0.00 3.65
|
||||
ATOM 214 O STP 1 28.626 39.926 18.156 0.00 3.63
|
||||
ATOM 215 O STP 1 30.514 38.191 17.400 0.00 5.05
|
||||
ATOM 216 O STP 1 29.885 37.934 17.493 0.00 4.48
|
||||
ATOM 217 O STP 1 29.459 38.005 16.840 0.00 3.98
|
||||
ATOM 68 O STP 1 26.368 39.013 7.356 0.00 4.59
|
||||
ATOM 69 O STP 1 33.220 49.873 17.122 0.00 5.53
|
||||
ATOM 70 O STP 1 30.363 38.669 24.413 0.00 5.89
|
||||
ATOM 71 C STP 1 9.423 86.425 34.239 0.00 3.53
|
||||
ATOM 72 C STP 1 9.363 86.402 34.268 0.00 3.50
|
||||
ATOM 73 O STP 1 17.156 90.553 34.548 0.00 4.74
|
||||
ATOM 74 O STP 1 18.977 88.996 36.323 0.00 3.80
|
||||
ATOM 75 O STP 1 18.801 90.804 35.327 0.00 4.97
|
||||
ATOM 76 O STP 1 18.268 89.945 34.975 0.00 4.55
|
||||
ATOM 77 O STP 1 18.868 89.208 35.945 0.00 4.00
|
||||
ATOM 78 O STP 1 18.065 88.657 35.595 0.00 3.63
|
||||
ATOM 79 O STP 1 18.379 89.193 35.362 0.00 4.09
|
||||
ATOM 80 O STP 1 18.882 87.605 27.239 0.00 3.92
|
||||
ATOM 81 O STP 1 13.300 94.652 30.063 0.00 5.74
|
||||
ATOM 82 O STP 1 13.169 88.280 31.543 0.00 3.79
|
||||
ATOM 83 C STP 1 12.965 87.866 31.201 0.00 3.42
|
||||
ATOM 84 O STP 1 17.206 86.955 29.975 0.00 3.57
|
||||
ATOM 85 O STP 1 17.313 86.932 29.848 0.00 3.60
|
||||
ATOM 86 O STP 1 17.260 86.826 29.857 0.00 3.56
|
||||
ATOM 87 O STP 1 17.647 86.903 29.170 0.00 3.65
|
||||
ATOM 88 O STP 1 17.446 86.914 29.625 0.00 3.62
|
||||
ATOM 89 O STP 1 17.540 86.349 29.071 0.00 3.57
|
||||
ATOM 90 O STP 1 17.825 86.147 28.464 0.00 3.66
|
||||
ATOM 91 O STP 1 17.638 86.291 28.817 0.00 3.62
|
||||
ATOM 92 O STP 1 17.589 86.200 28.737 0.00 3.57
|
||||
ATOM 93 C STP 1 17.310 86.348 29.432 0.00 3.47
|
||||
ATOM 94 O STP 1 24.622 40.674 10.795 0.00 4.05
|
||||
ATOM 95 C STP 1 27.005 49.985 17.993 0.00 3.82
|
||||
ATOM 96 C STP 1 26.839 50.582 18.014 0.00 3.60
|
||||
ATOM 97 C STP 1 27.676 50.218 16.945 0.00 4.09
|
||||
ATOM 98 C STP 1 26.991 50.900 17.679 0.00 3.59
|
||||
ATOM 99 O STP 1 30.592 49.040 16.768 0.00 4.84
|
||||
ATOM 100 O STP 1 31.112 44.097 16.205 0.00 5.49
|
||||
ATOM 101 O STP 1 26.685 48.719 17.768 0.00 3.95
|
||||
ATOM 102 C STP 1 27.314 49.434 17.751 0.00 4.15
|
||||
ATOM 103 O STP 1 30.711 48.752 16.393 0.00 5.04
|
||||
ATOM 104 O STP 1 31.020 47.339 15.614 0.00 5.44
|
||||
ATOM 105 O STP 1 29.111 49.193 16.737 0.00 4.56
|
||||
ATOM 106 O STP 1 27.150 48.349 16.835 0.00 4.29
|
||||
ATOM 107 O STP 1 28.085 46.923 16.028 0.00 4.46
|
||||
ATOM 108 O STP 1 29.429 38.000 16.814 0.00 3.95
|
||||
ATOM 109 O STP 1 25.337 41.857 10.796 0.00 3.65
|
||||
ATOM 110 C STP 1 26.549 39.030 7.512 0.00 4.64
|
||||
ATOM 111 O STP 1 25.458 40.233 9.519 0.00 3.99
|
||||
ATOM 112 O STP 1 26.179 39.423 7.970 0.00 4.35
|
||||
ATOM 113 O STP 1 25.736 40.004 8.551 0.00 4.07
|
||||
ATOM 114 C STP 1 10.851 87.154 34.207 0.00 4.06
|
||||
ATOM 115 C STP 1 10.692 87.013 34.265 0.00 3.95
|
||||
ATOM 116 O STP 1 11.818 86.568 34.068 0.00 3.81
|
||||
ATOM 117 C STP 1 12.318 85.510 34.106 0.00 3.44
|
||||
ATOM 118 O STP 1 5.545 90.375 43.119 0.00 4.74
|
||||
ATOM 119 C STP 1 4.561 89.333 40.639 0.00 3.85
|
||||
ATOM 120 C STP 1 4.611 89.401 40.637 0.00 3.86
|
||||
ATOM 121 C STP 1 6.032 91.564 41.830 0.00 5.21
|
||||
ATOM 122 C STP 1 6.186 90.504 39.052 0.00 3.61
|
||||
ATOM 123 C STP 1 6.160 90.509 39.113 0.00 3.63
|
||||
ATOM 124 O STP 1 17.990 86.008 28.210 0.00 3.70
|
||||
ATOM 125 O STP 1 18.006 86.098 28.176 0.00 3.73
|
||||
ATOM 126 O STP 1 19.521 87.572 27.205 0.00 4.19
|
||||
ATOM 127 O STP 1 19.240 87.483 27.521 0.00 4.22
|
||||
ATOM 128 O STP 1 18.718 87.116 27.484 0.00 3.98
|
||||
ATOM 129 O STP 1 18.711 87.054 27.742 0.00 4.02
|
||||
ATOM 130 O STP 1 19.118 87.451 27.484 0.00 4.20
|
||||
ATOM 131 O STP 1 19.138 87.454 27.544 0.00 4.22
|
||||
ATOM 132 O STP 1 17.547 86.179 28.768 0.00 3.54
|
||||
ATOM 133 O STP 1 24.404 40.531 10.860 0.00 3.87
|
||||
ATOM 134 O STP 1 24.678 40.696 10.870 0.00 4.10
|
||||
ATOM 135 O STP 1 25.061 40.721 10.992 0.00 4.29
|
||||
ATOM 136 C STP 1 34.434 54.099 24.046 0.00 5.83
|
||||
ATOM 137 C STP 1 34.785 54.066 24.214 0.00 6.17
|
||||
ATOM 138 O STP 1 30.243 49.144 18.082 0.00 3.84
|
||||
ATOM 139 O STP 1 33.629 50.117 17.900 0.00 5.37
|
||||
ATOM 140 C STP 1 32.643 53.327 21.021 0.00 3.69
|
||||
ATOM 141 O STP 1 33.259 50.367 13.555 0.00 5.25
|
||||
ATOM 142 O STP 1 32.796 52.509 13.407 0.00 3.99
|
||||
ATOM 143 O STP 1 31.179 49.730 10.161 0.00 4.05
|
||||
ATOM 144 C STP 1 25.397 48.219 17.846 0.00 3.48
|
||||
ATOM 145 C STP 1 25.657 48.105 17.477 0.00 3.55
|
||||
ATOM 146 O STP 1 32.744 47.500 12.564 0.00 5.68
|
||||
ATOM 147 O STP 1 32.680 48.711 11.135 0.00 5.22
|
||||
ATOM 148 O STP 1 30.293 34.983 19.208 0.00 5.09
|
||||
ATOM 149 C STP 1 30.515 37.558 12.012 0.00 5.68
|
||||
ATOM 150 O STP 1 28.816 38.796 12.429 0.00 4.55
|
||||
ATOM 151 O STP 1 25.694 40.137 11.519 0.00 4.25
|
||||
ATOM 152 O STP 1 25.745 40.188 11.663 0.00 4.25
|
||||
ATOM 153 O STP 1 30.778 40.864 18.244 0.00 5.65
|
||||
ATOM 154 O STP 1 29.300 41.260 18.522 0.00 4.72
|
||||
ATOM 155 O STP 1 30.155 39.400 23.865 0.00 5.50
|
||||
ATOM 156 O STP 1 29.435 42.951 17.876 0.00 4.50
|
||||
ATOM 157 O STP 1 17.364 91.328 34.163 0.00 5.47
|
||||
ATOM 158 O STP 1 17.378 91.256 34.191 0.00 5.43
|
||||
ATOM 159 O STP 1 17.444 91.177 34.269 0.00 5.37
|
||||
ATOM 160 O STP 1 17.348 91.074 34.310 0.00 5.25
|
||||
ATOM 161 O STP 1 30.062 47.686 12.765 0.00 3.67
|
||||
ATOM 162 C STP 1 26.323 48.692 15.710 0.00 3.43
|
||||
ATOM 163 O STP 1 30.408 47.380 15.676 0.00 5.15
|
||||
ATOM 164 O STP 1 28.125 47.095 15.991 0.00 4.51
|
||||
ATOM 165 C STP 1 27.417 50.537 16.276 0.00 3.74
|
||||
ATOM 166 C STP 1 27.373 50.707 16.089 0.00 3.59
|
||||
ATOM 167 C STP 1 27.302 48.395 16.701 0.00 4.37
|
||||
ATOM 168 C STP 1 27.841 49.832 16.849 0.00 4.30
|
||||
ATOM 169 C STP 1 28.558 49.429 16.774 0.00 4.43
|
||||
ATOM 170 C STP 1 27.865 49.337 16.994 0.00 4.49
|
||||
ATOM 171 O STP 1 28.735 49.235 16.785 0.00 4.53
|
||||
ATOM 172 O STP 1 30.286 38.810 24.532 0.00 5.75
|
||||
ATOM 173 C STP 1 31.288 55.409 23.269 0.00 3.49
|
||||
ATOM 174 O STP 1 32.312 48.943 10.498 0.00 4.81
|
||||
ATOM 175 O STP 1 34.237 48.223 11.050 0.00 6.07
|
||||
ATOM 176 O STP 1 24.685 41.731 11.638 0.00 4.16
|
||||
ATOM 177 O STP 1 23.857 42.701 11.472 0.00 3.56
|
||||
ATOM 178 O STP 1 28.622 41.347 18.970 0.00 4.24
|
||||
ATOM 179 O STP 1 28.182 41.101 20.281 0.00 3.62
|
||||
ATOM 180 C STP 1 24.517 43.394 13.603 0.00 3.46
|
||||
ATOM 181 C STP 1 24.414 43.155 13.231 0.00 3.58
|
||||
ATOM 182 O STP 1 27.454 47.131 15.066 0.00 3.72
|
||||
ATOM 183 O STP 1 25.046 43.340 13.819 0.00 3.59
|
||||
ATOM 184 C STP 1 24.700 43.363 13.625 0.00 3.53
|
||||
ATOM 185 O STP 1 28.073 46.895 16.026 0.00 4.44
|
||||
ATOM 186 O STP 1 28.133 46.815 16.042 0.00 4.43
|
||||
ATOM 187 O STP 1 30.376 42.824 16.523 0.00 5.68
|
||||
ATOM 188 O STP 1 30.365 42.854 16.522 0.00 5.67
|
||||
ATOM 189 O STP 1 30.061 42.491 17.173 0.00 5.36
|
||||
ATOM 190 O STP 1 29.539 42.849 17.699 0.00 4.70
|
||||
ATOM 191 O STP 1 29.681 42.794 17.547 0.00 4.87
|
||||
ATOM 192 O STP 1 28.734 41.753 18.363 0.00 4.47
|
||||
ATOM 193 O STP 1 27.985 42.238 18.956 0.00 3.70
|
||||
ATOM 194 O STP 1 28.539 41.757 18.517 0.00 4.33
|
||||
ATOM 195 O STP 1 29.507 42.806 17.744 0.00 4.69
|
||||
ATOM 196 O STP 1 29.791 42.296 17.519 0.00 5.14
|
||||
ATOM 197 O STP 1 25.552 40.651 11.800 0.00 4.24
|
||||
ATOM 198 O STP 1 25.702 41.429 12.209 0.00 4.09
|
||||
ATOM 199 O STP 1 25.788 41.400 12.282 0.00 4.07
|
||||
ATOM 200 O STP 1 25.003 41.310 11.497 0.00 4.32
|
||||
ATOM 201 O STP 1 25.002 41.301 11.494 0.00 4.32
|
||||
ATOM 202 O STP 1 24.966 42.497 12.680 0.00 3.75
|
||||
ATOM 203 O STP 1 24.684 41.731 11.659 0.00 4.16
|
||||
ATOM 204 O STP 1 24.715 41.678 11.631 0.00 4.18
|
||||
ATOM 205 O STP 1 24.813 41.386 11.520 0.00 4.25
|
||||
ATOM 206 O STP 1 24.837 43.023 13.213 0.00 3.66
|
||||
ATOM 207 O STP 1 24.938 43.175 13.547 0.00 3.62
|
||||
ATOM 208 O STP 1 24.059 42.452 12.156 0.00 3.85
|
||||
ATOM 209 O STP 1 24.523 43.068 13.102 0.00 3.64
|
||||
ATOM 210 O STP 1 23.664 42.606 12.414 0.00 3.66
|
||||
ATOM 211 O STP 1 24.396 43.128 13.200 0.00 3.58
|
||||
ATOM 212 O STP 1 24.435 43.138 13.214 0.00 3.59
|
||||
ATOM 213 O STP 1 24.518 43.086 13.129 0.00 3.63
|
||||
ATOM 214 O STP 1 24.575 43.157 13.291 0.00 3.61
|
||||
ATOM 215 C STP 1 31.063 55.664 23.330 0.00 3.47
|
||||
ATOM 216 O STP 1 33.721 54.466 25.554 0.00 5.34
|
||||
ATOM 217 O STP 1 25.197 43.355 14.014 0.00 3.58
|
||||
ATOM 218 O STP 1 25.635 43.546 14.505 0.00 3.53
|
||||
ATOM 219 O STP 1 25.403 43.098 14.044 0.00 3.59
|
||||
ATOM 220 O STP 1 26.324 42.901 14.728 0.00 3.68
|
||||
ATOM 221 O STP 1 26.006 42.758 14.370 0.00 3.65
|
||||
ATOM 222 O STP 1 28.626 39.926 18.156 0.00 3.63
|
||||
ATOM 223 O STP 1 30.514 38.191 17.400 0.00 5.05
|
||||
ATOM 224 O STP 1 29.885 37.934 17.493 0.00 4.48
|
||||
ATOM 225 O STP 1 29.459 38.005 16.840 0.00 3.98
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -6,21 +6,21 @@ This is a mmcif format file writen by the programm fpocket.
|
||||
It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
|
||||
Information about the pocket 1:
|
||||
0 - Pocket Score : 5.8454
|
||||
0 - Pocket Score : 6.1285
|
||||
1 - Drug Score : 1.0000
|
||||
2 - Number of alpha spheres : 217
|
||||
3 - Mean alpha-sphere radius : 4.3019
|
||||
4 - Mean alpha-sphere Solvent Acc. : 0.5830
|
||||
2 - Number of alpha spheres : 225
|
||||
3 - Mean alpha-sphere radius : 4.3213
|
||||
4 - Mean alpha-sphere Solvent Acc. : 0.5807
|
||||
5 - Mean B-factor of pocket residues : 0.0000
|
||||
6 - Hydrophobicity Score : 16.8148
|
||||
7 - Polarity Score : 16
|
||||
8 - Amino Acid based volume Score : 3.8889
|
||||
9 - Pocket volume (Monte Carlo) : 4956.8828
|
||||
10 -Pocket volume (convex hull) : 10904.4561
|
||||
6 - Hydrophobicity Score : 18.4643
|
||||
7 - Polarity Score : 17
|
||||
8 - Amino Acid based volume Score : 4.0000
|
||||
9 - Pocket volume (Monte Carlo) : 5738.3193
|
||||
10 -Pocket volume (convex hull) : 11845.1973
|
||||
11 - Charge Score : 6
|
||||
12 - Local hydrophobic density Score : 13.4444
|
||||
13 - Number of apolar alpha sphere : 54
|
||||
14 - Proportion of apolar alpha sphere : 0.2488
|
||||
12 - Local hydrophobic density Score : 13.3455
|
||||
13 - Number of apolar alpha sphere : 55
|
||||
14 - Proportion of apolar alpha sphere : 0.2444
|
||||
#
|
||||
loop_
|
||||
_atom_site.group_PDB
|
||||
@@ -50,7 +50,7 @@ ATOM 2286 C CD1 . LEU B . 128 ? 6.202 86.633 32.781 0.00 0
|
||||
ATOM 2318 N NE2 . HIS B . 132 ? 9.242 88.831 29.145 -5.47 0 B
|
||||
ATOM 2317 C CE1 . HIS B . 132 ? 10.323 88.078 29.041 0.00 0 B
|
||||
ATOM 2135 O OD1 . ASN B . 108 ? 12.641 89.570 26.461 -2.14 0 B
|
||||
ATOM 1791 N NH2 . ARG B . 61 ? 12.927 90.252 37.946 -4.37 0 B
|
||||
ATOM 1791 N NH2 . ARG B . 61 ? 12.927 90.252 37.946 -1.09 0 B
|
||||
ATOM 1855 C CD . GLN B . 69 ? 15.725 85.545 34.857 0.00 0 B
|
||||
ATOM 1833 C CE2 . PHE B . 66 ? 8.952 88.462 37.965 0.00 0 B
|
||||
ATOM 2274 N NE1 . TRP B . 127 ? 4.665 90.424 35.013 0.00 0 B
|
||||
@@ -66,9 +66,9 @@ ATOM 2277 C CZ2 . TRP B . 127 ? 3.617 89.154 36.912 0.00 0
|
||||
ATOM 1830 C CD1 . PHE B . 66 ? 6.646 86.985 38.413 0.00 0 B
|
||||
ATOM 1818 O O . GLN B . 65 ? 4.153 85.911 42.353 0.00 0 B
|
||||
ATOM 2279 C CH2 . TRP B . 127 ? 2.401 88.785 37.428 0.00 0 B
|
||||
ATOM 2482 O O . LYS B . 154 ? 12.088 91.141 45.036 0.00 0 B
|
||||
ATOM 2482 O O . LYS B . 154 ? 12.088 91.141 45.036 -0.54 0 B
|
||||
ATOM 1807 C CD1 . ILE B . 63 ? 11.752 89.132 41.153 0.00 0 B
|
||||
ATOM 2487 O O . SER B . 155 ? 15.773 90.893 43.331 -1.62 0 B
|
||||
ATOM 2487 O O . SER B . 155 ? 15.773 90.893 43.331 -3.35 0 B
|
||||
ATOM 1789 C CZ . ARG B . 61 ? 13.831 89.292 37.808 0.00 0 B
|
||||
ATOM 1911 C C . GLY B . 78 ? 21.795 87.544 32.811 0.00 0 B
|
||||
ATOM 1904 O O . ASN B . 77 ? 22.544 87.676 36.296 0.00 0 B
|
||||
@@ -104,7 +104,15 @@ ATOM 2272 C CD1 . TRP B . 127 ? 4.169 91.116 33.936 0.00 0
|
||||
ATOM 971 N NE1 . TRP A . 127 ? 31.690 55.125 17.941 0.00 0 A
|
||||
ATOM 482 N NH2 . ARG A . 61 ? 30.854 46.734 21.014 -1.09 0 A
|
||||
ATOM 2194 C CD . GLN B . 117 ? 19.437 84.530 31.487 0.00 0 B
|
||||
ATOM 862 C CB . THR A . 113 ? 25.860 43.490 6.456 0.00 0 A
|
||||
ATOM 666 N NH1 . ARG A . 87 ? 22.062 38.269 8.777 -4.12 0 A
|
||||
ATOM 864 C CG2 . THR A . 113 ? 26.850 43.117 5.347 0.00 0 A
|
||||
ATOM 667 N NH2 . ARG A . 87 ? 23.345 36.894 10.092 -1.93 0 A
|
||||
ATOM 525 C CZ . PHE A . 66 ? 29.230 52.224 20.147 0.00 0 A
|
||||
ATOM 465 O O . HIS A . 60 ? 25.158 41.344 25.078 -1.62 0 A
|
||||
ATOM 595 O O . ASN A . 77 ? 26.312 38.006 20.189 0.00 0 A
|
||||
ATOM 1184 O O . SER A . 155 ? 31.853 44.086 26.183 0.00 0 A
|
||||
ATOM 1197 C CD1 . TYR A . 157 ? 28.532 39.033 29.999 0.00 0 A
|
||||
ATOM 1840 C CG . MET B . 67 ? 9.633 84.822 37.381 0.00 0 B
|
||||
ATOM 1787 C CD . ARG B . 61 ? 15.961 88.260 38.521 0.00 0 B
|
||||
ATOM 1778 C CD2 . HIS B . 60 ? 19.860 85.375 37.081 0.00 0 B
|
||||
@@ -116,9 +124,7 @@ ATOM 2129 N N . ASN B . 108 ? 14.150 86.948 28.128 0.00 0
|
||||
ATOM 2192 C CB . GLN B . 117 ? 17.733 83.041 30.399 0.00 0 B
|
||||
ATOM 2127 O O . ALA B . 107 ? 14.577 84.908 27.317 0.00 0 B
|
||||
ATOM 878 O OG . SER A . 115 ? 20.631 41.367 10.780 -3.21 0 A
|
||||
ATOM 666 N NH1 . ARG A . 87 ? 22.062 38.269 8.777 -2.61 0 A
|
||||
ATOM 861 O O . THR A . 113 ? 23.582 43.411 7.996 -4.69 0 A
|
||||
ATOM 667 N NH2 . ARG A . 87 ? 23.345 36.894 10.092 -4.12 0 A
|
||||
ATOM 861 O O . THR A . 113 ? 23.582 43.411 7.996 -5.36 0 A
|
||||
ATOM 531 C CG . MET A . 67 ? 25.856 51.243 21.414 0.00 0 A
|
||||
ATOM 911 C CD1 . LEU A . 119 ? 23.851 52.591 18.054 0.00 0 A
|
||||
ATOM 983 C CD1 . LEU A . 128 ? 27.372 54.269 16.512 0.00 0 A
|
||||
@@ -142,7 +148,7 @@ ATOM 1829 C CG . PHE B . 66 ? 7.541 87.175 39.460 0.00 0
|
||||
ATOM 1831 C CD2 . PHE B . 66 ? 8.694 87.919 39.225 0.00 0 B
|
||||
ATOM 2181 O OG . SER B . 115 ? 19.809 83.527 26.162 -4.29 0 B
|
||||
ATOM 2126 C C . ALA B . 107 ? 14.097 85.624 28.193 0.00 0 B
|
||||
ATOM 613 O O . GLY A . 80 ? 22.190 38.611 13.380 -1.07 0 A
|
||||
ATOM 613 O O . GLY A . 80 ? 22.190 38.611 13.380 0.00 0 A
|
||||
ATOM 520 C CG . PHE A . 66 ? 28.847 52.956 22.827 0.00 0 A
|
||||
ATOM 974 C CZ2 . TRP A . 127 ? 31.017 56.465 19.955 0.00 0 A
|
||||
ATOM 519 C CB . PHE A . 66 ? 28.655 53.352 24.272 0.00 0 A
|
||||
@@ -156,7 +162,6 @@ ATOM 546 C CD . GLN A . 69 ? 25.009 44.971 19.024 0.00 0
|
||||
ATOM 839 N N . GLY A . 110 ? 29.407 45.801 8.294 0.00 0 A
|
||||
ATOM 597 C CG . ASN A . 77 ? 25.222 34.668 19.575 0.00 0 A
|
||||
ATOM 598 O OD1 . ASN A . 77 ? 25.256 35.283 18.510 -1.07 0 A
|
||||
ATOM 595 O O . ASN A . 77 ? 26.312 38.006 20.189 0.00 0 A
|
||||
ATOM 607 O O . SER A . 79 ? 25.110 36.261 13.164 0.00 0 A
|
||||
ATOM 479 N NE . ARG A . 61 ? 29.569 45.021 21.872 -2.19 0 A
|
||||
ATOM 478 C CD . ARG A . 61 ? 28.334 44.256 22.042 0.00 0 A
|
||||
@@ -164,6 +169,7 @@ ATOM 601 C CA . GLY A . 78 ? 25.067 39.217 18.072 0.00 0
|
||||
ATOM 1788 N NE . ARG B . 61 ? 14.906 89.269 38.594 0.00 0 B
|
||||
ATOM 1014 C CE1 . HIS A . 132 ? 27.139 49.898 12.602 0.00 0 A
|
||||
ATOM 822 C CA . ALA A . 107 ? 23.846 47.439 13.692 0.00 0 A
|
||||
ATOM 1192 C CA . TYR A . 157 ? 28.602 42.056 28.964 0.00 0 A
|
||||
ATOM 521 C CD1 . PHE A . 66 ? 28.541 53.842 21.796 0.00 0 A
|
||||
ATOM 840 C CA . GLY A . 110 ? 29.978 46.428 7.122 0.00 0 A
|
||||
ATOM 827 C CA . ASN A . 108 ? 25.685 45.693 10.863 0.00 0 A
|
||||
|
||||
@@ -4,20 +4,20 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 1:
|
||||
HEADER 0 - Pocket Score : 5.8454
|
||||
HEADER 0 - Pocket Score : 6.1285
|
||||
HEADER 1 - Drug Score : 1.0000
|
||||
HEADER 2 - Number of V. Vertices : 217
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.3019
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5830
|
||||
HEADER 2 - Number of V. Vertices : 225
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.3213
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5807
|
||||
HEADER 5 - Mean B-factor : 0.0000
|
||||
HEADER 6 - Hydrophobicity Score : 16.8148
|
||||
HEADER 7 - Polarity Score : 16
|
||||
HEADER 8 - Volume Score : 3.8889
|
||||
HEADER 9 - Real volume (approximation) : 4956.8828
|
||||
HEADER 6 - Hydrophobicity Score : 18.4643
|
||||
HEADER 7 - Polarity Score : 17
|
||||
HEADER 8 - Volume Score : 4.0000
|
||||
HEADER 9 - Real volume (approximation) : 5738.3193
|
||||
HEADER 10 - Charge Score : 6
|
||||
HEADER 11 - Local hydrophobic density Score : 13.4444
|
||||
HEADER 12 - Number of apolar alpha sphere : 54
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.2488
|
||||
HEADER 11 - Local hydrophobic density Score : 13.3455
|
||||
HEADER 12 - Number of apolar alpha sphere : 55
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.2444
|
||||
ATOM 1 O STP 1 13.304 88.665 32.454 0.00 4.42
|
||||
ATOM 2 C STP 1 9.417 86.428 34.234 0.00 3.53
|
||||
ATOM 3 O STP 1 12.036 91.586 29.846 0.00 3.99
|
||||
@@ -85,155 +85,163 @@ ATOM 64 C STP 1 10.093 87.611 33.467 0.00 4.07
|
||||
ATOM 65 C STP 1 10.538 87.926 33.379 0.00 4.35
|
||||
ATOM 66 O STP 1 33.888 49.647 16.687 0.00 6.03
|
||||
ATOM 67 O STP 1 17.468 87.092 29.886 0.00 3.61
|
||||
ATOM 68 O STP 1 33.220 49.873 17.122 0.00 5.53
|
||||
ATOM 69 C STP 1 9.423 86.425 34.239 0.00 3.53
|
||||
ATOM 70 C STP 1 9.363 86.402 34.268 0.00 3.50
|
||||
ATOM 71 O STP 1 17.156 90.553 34.548 0.00 4.74
|
||||
ATOM 72 O STP 1 18.977 88.996 36.323 0.00 3.80
|
||||
ATOM 73 O STP 1 18.801 90.804 35.327 0.00 4.97
|
||||
ATOM 74 O STP 1 18.268 89.945 34.975 0.00 4.55
|
||||
ATOM 75 O STP 1 18.868 89.208 35.945 0.00 4.00
|
||||
ATOM 76 O STP 1 18.065 88.657 35.595 0.00 3.63
|
||||
ATOM 77 O STP 1 18.379 89.193 35.362 0.00 4.09
|
||||
ATOM 78 O STP 1 18.882 87.605 27.239 0.00 3.92
|
||||
ATOM 79 O STP 1 13.300 94.652 30.063 0.00 5.74
|
||||
ATOM 80 O STP 1 13.169 88.280 31.543 0.00 3.79
|
||||
ATOM 81 C STP 1 12.965 87.866 31.201 0.00 3.42
|
||||
ATOM 82 O STP 1 17.206 86.955 29.975 0.00 3.57
|
||||
ATOM 83 O STP 1 17.313 86.932 29.848 0.00 3.60
|
||||
ATOM 84 O STP 1 17.260 86.826 29.857 0.00 3.56
|
||||
ATOM 85 O STP 1 17.647 86.903 29.170 0.00 3.65
|
||||
ATOM 86 O STP 1 17.446 86.914 29.625 0.00 3.62
|
||||
ATOM 87 O STP 1 17.540 86.349 29.071 0.00 3.57
|
||||
ATOM 88 O STP 1 17.825 86.147 28.464 0.00 3.66
|
||||
ATOM 89 O STP 1 17.638 86.291 28.817 0.00 3.62
|
||||
ATOM 90 O STP 1 17.589 86.200 28.737 0.00 3.57
|
||||
ATOM 91 C STP 1 17.310 86.348 29.432 0.00 3.47
|
||||
ATOM 92 O STP 1 24.622 40.674 10.795 0.00 4.05
|
||||
ATOM 93 C STP 1 27.005 49.985 17.993 0.00 3.82
|
||||
ATOM 94 C STP 1 26.839 50.582 18.014 0.00 3.60
|
||||
ATOM 95 C STP 1 27.676 50.218 16.945 0.00 4.09
|
||||
ATOM 96 C STP 1 26.991 50.900 17.679 0.00 3.59
|
||||
ATOM 97 O STP 1 30.592 49.040 16.768 0.00 4.84
|
||||
ATOM 98 O STP 1 31.112 44.097 16.205 0.00 5.49
|
||||
ATOM 99 O STP 1 26.685 48.719 17.768 0.00 3.95
|
||||
ATOM 100 C STP 1 27.314 49.434 17.751 0.00 4.15
|
||||
ATOM 101 O STP 1 30.711 48.752 16.393 0.00 5.04
|
||||
ATOM 102 O STP 1 31.020 47.339 15.614 0.00 5.44
|
||||
ATOM 103 O STP 1 29.111 49.193 16.737 0.00 4.56
|
||||
ATOM 104 O STP 1 27.150 48.349 16.835 0.00 4.29
|
||||
ATOM 105 O STP 1 28.085 46.923 16.028 0.00 4.46
|
||||
ATOM 106 O STP 1 29.429 38.000 16.814 0.00 3.95
|
||||
ATOM 107 O STP 1 25.337 41.857 10.796 0.00 3.65
|
||||
ATOM 108 C STP 1 10.851 87.154 34.207 0.00 4.06
|
||||
ATOM 109 C STP 1 10.692 87.013 34.265 0.00 3.95
|
||||
ATOM 110 O STP 1 11.818 86.568 34.068 0.00 3.81
|
||||
ATOM 111 C STP 1 12.318 85.510 34.106 0.00 3.44
|
||||
ATOM 112 O STP 1 5.545 90.375 43.119 0.00 4.74
|
||||
ATOM 113 C STP 1 4.561 89.333 40.639 0.00 3.85
|
||||
ATOM 114 C STP 1 4.611 89.401 40.637 0.00 3.86
|
||||
ATOM 115 C STP 1 6.032 91.564 41.830 0.00 5.21
|
||||
ATOM 116 C STP 1 6.186 90.504 39.052 0.00 3.61
|
||||
ATOM 117 C STP 1 6.160 90.509 39.113 0.00 3.63
|
||||
ATOM 118 O STP 1 17.990 86.008 28.210 0.00 3.70
|
||||
ATOM 119 O STP 1 18.006 86.098 28.176 0.00 3.73
|
||||
ATOM 120 O STP 1 19.521 87.572 27.205 0.00 4.19
|
||||
ATOM 121 O STP 1 19.240 87.483 27.521 0.00 4.22
|
||||
ATOM 122 O STP 1 18.718 87.116 27.484 0.00 3.98
|
||||
ATOM 123 O STP 1 18.711 87.054 27.742 0.00 4.02
|
||||
ATOM 124 O STP 1 19.118 87.451 27.484 0.00 4.20
|
||||
ATOM 125 O STP 1 19.138 87.454 27.544 0.00 4.22
|
||||
ATOM 126 O STP 1 17.547 86.179 28.768 0.00 3.54
|
||||
ATOM 127 O STP 1 24.404 40.531 10.860 0.00 3.87
|
||||
ATOM 128 O STP 1 24.678 40.696 10.870 0.00 4.10
|
||||
ATOM 129 O STP 1 25.061 40.721 10.992 0.00 4.29
|
||||
ATOM 130 C STP 1 34.434 54.099 24.046 0.00 5.83
|
||||
ATOM 131 C STP 1 34.785 54.066 24.214 0.00 6.17
|
||||
ATOM 132 O STP 1 30.243 49.144 18.082 0.00 3.84
|
||||
ATOM 133 O STP 1 33.629 50.117 17.900 0.00 5.37
|
||||
ATOM 134 C STP 1 32.643 53.327 21.021 0.00 3.69
|
||||
ATOM 135 O STP 1 33.259 50.367 13.555 0.00 5.25
|
||||
ATOM 136 O STP 1 32.796 52.509 13.407 0.00 3.99
|
||||
ATOM 137 O STP 1 31.179 49.730 10.161 0.00 4.05
|
||||
ATOM 138 C STP 1 25.397 48.219 17.846 0.00 3.48
|
||||
ATOM 139 C STP 1 25.657 48.105 17.477 0.00 3.55
|
||||
ATOM 140 O STP 1 32.744 47.500 12.564 0.00 5.68
|
||||
ATOM 141 O STP 1 32.680 48.711 11.135 0.00 5.22
|
||||
ATOM 142 O STP 1 30.293 34.983 19.208 0.00 5.09
|
||||
ATOM 143 C STP 1 30.515 37.558 12.012 0.00 5.68
|
||||
ATOM 144 O STP 1 28.816 38.796 12.429 0.00 4.55
|
||||
ATOM 145 O STP 1 25.694 40.137 11.519 0.00 4.25
|
||||
ATOM 146 O STP 1 25.745 40.188 11.663 0.00 4.25
|
||||
ATOM 147 O STP 1 30.778 40.864 18.244 0.00 5.65
|
||||
ATOM 148 O STP 1 29.300 41.260 18.522 0.00 4.72
|
||||
ATOM 149 O STP 1 29.435 42.951 17.876 0.00 4.50
|
||||
ATOM 150 O STP 1 17.364 91.328 34.163 0.00 5.47
|
||||
ATOM 151 O STP 1 17.378 91.256 34.191 0.00 5.43
|
||||
ATOM 152 O STP 1 17.444 91.177 34.269 0.00 5.37
|
||||
ATOM 153 O STP 1 17.348 91.074 34.310 0.00 5.25
|
||||
ATOM 154 O STP 1 30.062 47.686 12.765 0.00 3.67
|
||||
ATOM 155 C STP 1 26.323 48.692 15.710 0.00 3.43
|
||||
ATOM 156 O STP 1 30.408 47.380 15.676 0.00 5.15
|
||||
ATOM 157 O STP 1 28.125 47.095 15.991 0.00 4.51
|
||||
ATOM 158 C STP 1 27.417 50.537 16.276 0.00 3.74
|
||||
ATOM 159 C STP 1 27.373 50.707 16.089 0.00 3.59
|
||||
ATOM 160 C STP 1 27.302 48.395 16.701 0.00 4.37
|
||||
ATOM 161 C STP 1 27.841 49.832 16.849 0.00 4.30
|
||||
ATOM 162 C STP 1 28.558 49.429 16.774 0.00 4.43
|
||||
ATOM 163 C STP 1 27.865 49.337 16.994 0.00 4.49
|
||||
ATOM 164 O STP 1 28.735 49.235 16.785 0.00 4.53
|
||||
ATOM 165 C STP 1 31.288 55.409 23.269 0.00 3.49
|
||||
ATOM 166 O STP 1 32.312 48.943 10.498 0.00 4.81
|
||||
ATOM 167 O STP 1 34.237 48.223 11.050 0.00 6.07
|
||||
ATOM 168 O STP 1 24.685 41.731 11.638 0.00 4.16
|
||||
ATOM 169 O STP 1 23.857 42.701 11.472 0.00 3.56
|
||||
ATOM 170 O STP 1 28.622 41.347 18.970 0.00 4.24
|
||||
ATOM 171 O STP 1 28.182 41.101 20.281 0.00 3.62
|
||||
ATOM 172 C STP 1 24.517 43.394 13.603 0.00 3.46
|
||||
ATOM 173 C STP 1 24.414 43.155 13.231 0.00 3.58
|
||||
ATOM 174 O STP 1 27.454 47.131 15.066 0.00 3.72
|
||||
ATOM 175 O STP 1 25.046 43.340 13.819 0.00 3.59
|
||||
ATOM 176 C STP 1 24.700 43.363 13.625 0.00 3.53
|
||||
ATOM 177 O STP 1 28.073 46.895 16.026 0.00 4.44
|
||||
ATOM 178 O STP 1 28.133 46.815 16.042 0.00 4.43
|
||||
ATOM 179 O STP 1 30.376 42.824 16.523 0.00 5.68
|
||||
ATOM 180 O STP 1 30.365 42.854 16.522 0.00 5.67
|
||||
ATOM 181 O STP 1 30.061 42.491 17.173 0.00 5.36
|
||||
ATOM 182 O STP 1 29.539 42.849 17.699 0.00 4.70
|
||||
ATOM 183 O STP 1 29.681 42.794 17.547 0.00 4.87
|
||||
ATOM 184 O STP 1 28.734 41.753 18.363 0.00 4.47
|
||||
ATOM 185 O STP 1 27.985 42.238 18.956 0.00 3.70
|
||||
ATOM 186 O STP 1 28.539 41.757 18.517 0.00 4.33
|
||||
ATOM 187 O STP 1 29.507 42.806 17.744 0.00 4.69
|
||||
ATOM 188 O STP 1 29.791 42.296 17.519 0.00 5.14
|
||||
ATOM 189 O STP 1 25.552 40.651 11.800 0.00 4.24
|
||||
ATOM 190 O STP 1 25.702 41.429 12.209 0.00 4.09
|
||||
ATOM 191 O STP 1 25.788 41.400 12.282 0.00 4.07
|
||||
ATOM 192 O STP 1 25.003 41.310 11.497 0.00 4.32
|
||||
ATOM 193 O STP 1 25.002 41.301 11.494 0.00 4.32
|
||||
ATOM 194 O STP 1 24.966 42.497 12.680 0.00 3.75
|
||||
ATOM 195 O STP 1 24.684 41.731 11.659 0.00 4.16
|
||||
ATOM 196 O STP 1 24.715 41.678 11.631 0.00 4.18
|
||||
ATOM 197 O STP 1 24.813 41.386 11.520 0.00 4.25
|
||||
ATOM 198 O STP 1 24.837 43.023 13.213 0.00 3.66
|
||||
ATOM 199 O STP 1 24.938 43.175 13.547 0.00 3.62
|
||||
ATOM 200 O STP 1 24.059 42.452 12.156 0.00 3.85
|
||||
ATOM 201 O STP 1 24.523 43.068 13.102 0.00 3.64
|
||||
ATOM 202 O STP 1 23.664 42.606 12.414 0.00 3.66
|
||||
ATOM 203 O STP 1 24.396 43.128 13.200 0.00 3.58
|
||||
ATOM 204 O STP 1 24.435 43.138 13.214 0.00 3.59
|
||||
ATOM 205 O STP 1 24.518 43.086 13.129 0.00 3.63
|
||||
ATOM 206 O STP 1 24.575 43.157 13.291 0.00 3.61
|
||||
ATOM 207 C STP 1 31.063 55.664 23.330 0.00 3.47
|
||||
ATOM 208 O STP 1 33.721 54.466 25.554 0.00 5.34
|
||||
ATOM 209 O STP 1 25.197 43.355 14.014 0.00 3.58
|
||||
ATOM 210 O STP 1 25.635 43.546 14.505 0.00 3.53
|
||||
ATOM 211 O STP 1 25.403 43.098 14.044 0.00 3.59
|
||||
ATOM 212 O STP 1 26.324 42.901 14.728 0.00 3.68
|
||||
ATOM 213 O STP 1 26.006 42.758 14.370 0.00 3.65
|
||||
ATOM 214 O STP 1 28.626 39.926 18.156 0.00 3.63
|
||||
ATOM 215 O STP 1 30.514 38.191 17.400 0.00 5.05
|
||||
ATOM 216 O STP 1 29.885 37.934 17.493 0.00 4.48
|
||||
ATOM 217 O STP 1 29.459 38.005 16.840 0.00 3.98
|
||||
ATOM 68 O STP 1 26.368 39.013 7.356 0.00 4.59
|
||||
ATOM 69 O STP 1 33.220 49.873 17.122 0.00 5.53
|
||||
ATOM 70 O STP 1 30.363 38.669 24.413 0.00 5.89
|
||||
ATOM 71 C STP 1 9.423 86.425 34.239 0.00 3.53
|
||||
ATOM 72 C STP 1 9.363 86.402 34.268 0.00 3.50
|
||||
ATOM 73 O STP 1 17.156 90.553 34.548 0.00 4.74
|
||||
ATOM 74 O STP 1 18.977 88.996 36.323 0.00 3.80
|
||||
ATOM 75 O STP 1 18.801 90.804 35.327 0.00 4.97
|
||||
ATOM 76 O STP 1 18.268 89.945 34.975 0.00 4.55
|
||||
ATOM 77 O STP 1 18.868 89.208 35.945 0.00 4.00
|
||||
ATOM 78 O STP 1 18.065 88.657 35.595 0.00 3.63
|
||||
ATOM 79 O STP 1 18.379 89.193 35.362 0.00 4.09
|
||||
ATOM 80 O STP 1 18.882 87.605 27.239 0.00 3.92
|
||||
ATOM 81 O STP 1 13.300 94.652 30.063 0.00 5.74
|
||||
ATOM 82 O STP 1 13.169 88.280 31.543 0.00 3.79
|
||||
ATOM 83 C STP 1 12.965 87.866 31.201 0.00 3.42
|
||||
ATOM 84 O STP 1 17.206 86.955 29.975 0.00 3.57
|
||||
ATOM 85 O STP 1 17.313 86.932 29.848 0.00 3.60
|
||||
ATOM 86 O STP 1 17.260 86.826 29.857 0.00 3.56
|
||||
ATOM 87 O STP 1 17.647 86.903 29.170 0.00 3.65
|
||||
ATOM 88 O STP 1 17.446 86.914 29.625 0.00 3.62
|
||||
ATOM 89 O STP 1 17.540 86.349 29.071 0.00 3.57
|
||||
ATOM 90 O STP 1 17.825 86.147 28.464 0.00 3.66
|
||||
ATOM 91 O STP 1 17.638 86.291 28.817 0.00 3.62
|
||||
ATOM 92 O STP 1 17.589 86.200 28.737 0.00 3.57
|
||||
ATOM 93 C STP 1 17.310 86.348 29.432 0.00 3.47
|
||||
ATOM 94 O STP 1 24.622 40.674 10.795 0.00 4.05
|
||||
ATOM 95 C STP 1 27.005 49.985 17.993 0.00 3.82
|
||||
ATOM 96 C STP 1 26.839 50.582 18.014 0.00 3.60
|
||||
ATOM 97 C STP 1 27.676 50.218 16.945 0.00 4.09
|
||||
ATOM 98 C STP 1 26.991 50.900 17.679 0.00 3.59
|
||||
ATOM 99 O STP 1 30.592 49.040 16.768 0.00 4.84
|
||||
ATOM 100 O STP 1 31.112 44.097 16.205 0.00 5.49
|
||||
ATOM 101 O STP 1 26.685 48.719 17.768 0.00 3.95
|
||||
ATOM 102 C STP 1 27.314 49.434 17.751 0.00 4.15
|
||||
ATOM 103 O STP 1 30.711 48.752 16.393 0.00 5.04
|
||||
ATOM 104 O STP 1 31.020 47.339 15.614 0.00 5.44
|
||||
ATOM 105 O STP 1 29.111 49.193 16.737 0.00 4.56
|
||||
ATOM 106 O STP 1 27.150 48.349 16.835 0.00 4.29
|
||||
ATOM 107 O STP 1 28.085 46.923 16.028 0.00 4.46
|
||||
ATOM 108 O STP 1 29.429 38.000 16.814 0.00 3.95
|
||||
ATOM 109 O STP 1 25.337 41.857 10.796 0.00 3.65
|
||||
ATOM 110 C STP 1 26.549 39.030 7.512 0.00 4.64
|
||||
ATOM 111 O STP 1 25.458 40.233 9.519 0.00 3.99
|
||||
ATOM 112 O STP 1 26.179 39.423 7.970 0.00 4.35
|
||||
ATOM 113 O STP 1 25.736 40.004 8.551 0.00 4.07
|
||||
ATOM 114 C STP 1 10.851 87.154 34.207 0.00 4.06
|
||||
ATOM 115 C STP 1 10.692 87.013 34.265 0.00 3.95
|
||||
ATOM 116 O STP 1 11.818 86.568 34.068 0.00 3.81
|
||||
ATOM 117 C STP 1 12.318 85.510 34.106 0.00 3.44
|
||||
ATOM 118 O STP 1 5.545 90.375 43.119 0.00 4.74
|
||||
ATOM 119 C STP 1 4.561 89.333 40.639 0.00 3.85
|
||||
ATOM 120 C STP 1 4.611 89.401 40.637 0.00 3.86
|
||||
ATOM 121 C STP 1 6.032 91.564 41.830 0.00 5.21
|
||||
ATOM 122 C STP 1 6.186 90.504 39.052 0.00 3.61
|
||||
ATOM 123 C STP 1 6.160 90.509 39.113 0.00 3.63
|
||||
ATOM 124 O STP 1 17.990 86.008 28.210 0.00 3.70
|
||||
ATOM 125 O STP 1 18.006 86.098 28.176 0.00 3.73
|
||||
ATOM 126 O STP 1 19.521 87.572 27.205 0.00 4.19
|
||||
ATOM 127 O STP 1 19.240 87.483 27.521 0.00 4.22
|
||||
ATOM 128 O STP 1 18.718 87.116 27.484 0.00 3.98
|
||||
ATOM 129 O STP 1 18.711 87.054 27.742 0.00 4.02
|
||||
ATOM 130 O STP 1 19.118 87.451 27.484 0.00 4.20
|
||||
ATOM 131 O STP 1 19.138 87.454 27.544 0.00 4.22
|
||||
ATOM 132 O STP 1 17.547 86.179 28.768 0.00 3.54
|
||||
ATOM 133 O STP 1 24.404 40.531 10.860 0.00 3.87
|
||||
ATOM 134 O STP 1 24.678 40.696 10.870 0.00 4.10
|
||||
ATOM 135 O STP 1 25.061 40.721 10.992 0.00 4.29
|
||||
ATOM 136 C STP 1 34.434 54.099 24.046 0.00 5.83
|
||||
ATOM 137 C STP 1 34.785 54.066 24.214 0.00 6.17
|
||||
ATOM 138 O STP 1 30.243 49.144 18.082 0.00 3.84
|
||||
ATOM 139 O STP 1 33.629 50.117 17.900 0.00 5.37
|
||||
ATOM 140 C STP 1 32.643 53.327 21.021 0.00 3.69
|
||||
ATOM 141 O STP 1 33.259 50.367 13.555 0.00 5.25
|
||||
ATOM 142 O STP 1 32.796 52.509 13.407 0.00 3.99
|
||||
ATOM 143 O STP 1 31.179 49.730 10.161 0.00 4.05
|
||||
ATOM 144 C STP 1 25.397 48.219 17.846 0.00 3.48
|
||||
ATOM 145 C STP 1 25.657 48.105 17.477 0.00 3.55
|
||||
ATOM 146 O STP 1 32.744 47.500 12.564 0.00 5.68
|
||||
ATOM 147 O STP 1 32.680 48.711 11.135 0.00 5.22
|
||||
ATOM 148 O STP 1 30.293 34.983 19.208 0.00 5.09
|
||||
ATOM 149 C STP 1 30.515 37.558 12.012 0.00 5.68
|
||||
ATOM 150 O STP 1 28.816 38.796 12.429 0.00 4.55
|
||||
ATOM 151 O STP 1 25.694 40.137 11.519 0.00 4.25
|
||||
ATOM 152 O STP 1 25.745 40.188 11.663 0.00 4.25
|
||||
ATOM 153 O STP 1 30.778 40.864 18.244 0.00 5.65
|
||||
ATOM 154 O STP 1 29.300 41.260 18.522 0.00 4.72
|
||||
ATOM 155 O STP 1 30.155 39.400 23.865 0.00 5.50
|
||||
ATOM 156 O STP 1 29.435 42.951 17.876 0.00 4.50
|
||||
ATOM 157 O STP 1 17.364 91.328 34.163 0.00 5.47
|
||||
ATOM 158 O STP 1 17.378 91.256 34.191 0.00 5.43
|
||||
ATOM 159 O STP 1 17.444 91.177 34.269 0.00 5.37
|
||||
ATOM 160 O STP 1 17.348 91.074 34.310 0.00 5.25
|
||||
ATOM 161 O STP 1 30.062 47.686 12.765 0.00 3.67
|
||||
ATOM 162 C STP 1 26.323 48.692 15.710 0.00 3.43
|
||||
ATOM 163 O STP 1 30.408 47.380 15.676 0.00 5.15
|
||||
ATOM 164 O STP 1 28.125 47.095 15.991 0.00 4.51
|
||||
ATOM 165 C STP 1 27.417 50.537 16.276 0.00 3.74
|
||||
ATOM 166 C STP 1 27.373 50.707 16.089 0.00 3.59
|
||||
ATOM 167 C STP 1 27.302 48.395 16.701 0.00 4.37
|
||||
ATOM 168 C STP 1 27.841 49.832 16.849 0.00 4.30
|
||||
ATOM 169 C STP 1 28.558 49.429 16.774 0.00 4.43
|
||||
ATOM 170 C STP 1 27.865 49.337 16.994 0.00 4.49
|
||||
ATOM 171 O STP 1 28.735 49.235 16.785 0.00 4.53
|
||||
ATOM 172 O STP 1 30.286 38.810 24.532 0.00 5.75
|
||||
ATOM 173 C STP 1 31.288 55.409 23.269 0.00 3.49
|
||||
ATOM 174 O STP 1 32.312 48.943 10.498 0.00 4.81
|
||||
ATOM 175 O STP 1 34.237 48.223 11.050 0.00 6.07
|
||||
ATOM 176 O STP 1 24.685 41.731 11.638 0.00 4.16
|
||||
ATOM 177 O STP 1 23.857 42.701 11.472 0.00 3.56
|
||||
ATOM 178 O STP 1 28.622 41.347 18.970 0.00 4.24
|
||||
ATOM 179 O STP 1 28.182 41.101 20.281 0.00 3.62
|
||||
ATOM 180 C STP 1 24.517 43.394 13.603 0.00 3.46
|
||||
ATOM 181 C STP 1 24.414 43.155 13.231 0.00 3.58
|
||||
ATOM 182 O STP 1 27.454 47.131 15.066 0.00 3.72
|
||||
ATOM 183 O STP 1 25.046 43.340 13.819 0.00 3.59
|
||||
ATOM 184 C STP 1 24.700 43.363 13.625 0.00 3.53
|
||||
ATOM 185 O STP 1 28.073 46.895 16.026 0.00 4.44
|
||||
ATOM 186 O STP 1 28.133 46.815 16.042 0.00 4.43
|
||||
ATOM 187 O STP 1 30.376 42.824 16.523 0.00 5.68
|
||||
ATOM 188 O STP 1 30.365 42.854 16.522 0.00 5.67
|
||||
ATOM 189 O STP 1 30.061 42.491 17.173 0.00 5.36
|
||||
ATOM 190 O STP 1 29.539 42.849 17.699 0.00 4.70
|
||||
ATOM 191 O STP 1 29.681 42.794 17.547 0.00 4.87
|
||||
ATOM 192 O STP 1 28.734 41.753 18.363 0.00 4.47
|
||||
ATOM 193 O STP 1 27.985 42.238 18.956 0.00 3.70
|
||||
ATOM 194 O STP 1 28.539 41.757 18.517 0.00 4.33
|
||||
ATOM 195 O STP 1 29.507 42.806 17.744 0.00 4.69
|
||||
ATOM 196 O STP 1 29.791 42.296 17.519 0.00 5.14
|
||||
ATOM 197 O STP 1 25.552 40.651 11.800 0.00 4.24
|
||||
ATOM 198 O STP 1 25.702 41.429 12.209 0.00 4.09
|
||||
ATOM 199 O STP 1 25.788 41.400 12.282 0.00 4.07
|
||||
ATOM 200 O STP 1 25.003 41.310 11.497 0.00 4.32
|
||||
ATOM 201 O STP 1 25.002 41.301 11.494 0.00 4.32
|
||||
ATOM 202 O STP 1 24.966 42.497 12.680 0.00 3.75
|
||||
ATOM 203 O STP 1 24.684 41.731 11.659 0.00 4.16
|
||||
ATOM 204 O STP 1 24.715 41.678 11.631 0.00 4.18
|
||||
ATOM 205 O STP 1 24.813 41.386 11.520 0.00 4.25
|
||||
ATOM 206 O STP 1 24.837 43.023 13.213 0.00 3.66
|
||||
ATOM 207 O STP 1 24.938 43.175 13.547 0.00 3.62
|
||||
ATOM 208 O STP 1 24.059 42.452 12.156 0.00 3.85
|
||||
ATOM 209 O STP 1 24.523 43.068 13.102 0.00 3.64
|
||||
ATOM 210 O STP 1 23.664 42.606 12.414 0.00 3.66
|
||||
ATOM 211 O STP 1 24.396 43.128 13.200 0.00 3.58
|
||||
ATOM 212 O STP 1 24.435 43.138 13.214 0.00 3.59
|
||||
ATOM 213 O STP 1 24.518 43.086 13.129 0.00 3.63
|
||||
ATOM 214 O STP 1 24.575 43.157 13.291 0.00 3.61
|
||||
ATOM 215 C STP 1 31.063 55.664 23.330 0.00 3.47
|
||||
ATOM 216 O STP 1 33.721 54.466 25.554 0.00 5.34
|
||||
ATOM 217 O STP 1 25.197 43.355 14.014 0.00 3.58
|
||||
ATOM 218 O STP 1 25.635 43.546 14.505 0.00 3.53
|
||||
ATOM 219 O STP 1 25.403 43.098 14.044 0.00 3.59
|
||||
ATOM 220 O STP 1 26.324 42.901 14.728 0.00 3.68
|
||||
ATOM 221 O STP 1 26.006 42.758 14.370 0.00 3.65
|
||||
ATOM 222 O STP 1 28.626 39.926 18.156 0.00 3.63
|
||||
ATOM 223 O STP 1 30.514 38.191 17.400 0.00 5.05
|
||||
ATOM 224 O STP 1 29.885 37.934 17.493 0.00 4.48
|
||||
ATOM 225 O STP 1 29.459 38.005 16.840 0.00 3.98
|
||||
TER
|
||||
END
|
||||
|
||||
Reference in New Issue
Block a user