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+HEADER PANCREATIC HORMONE 16-JAN-81 1PPT
+TITLE X-RAY ANALYSIS (1.4-ANGSTROMS RESOLUTION) OF AVIAN
+TITLE 2 PANCREATIC POLYPEPTIDE. SMALL GLOBULAR PROTEIN HORMONE
+COMPND MOL_ID: 1;
+COMPND 2 MOLECULE: AVIAN PANCREATIC POLYPEPTIDE;
+COMPND 3 CHAIN: A;
+COMPND 4 ENGINEERED: YES
+SOURCE MOL_ID: 1;
+SOURCE 2 ORGANISM_SCIENTIFIC: MELEAGRIS GALLOPAVO;
+SOURCE 3 ORGANISM_COMMON: TURKEY;
+SOURCE 4 ORGANISM_TAXID: 9103
+KEYWDS PANCREATIC HORMONE
+EXPDTA X-RAY DIFFRACTION
+AUTHOR T.L.BLUNDELL,J.E.PITTS,I.J.TICKLE,S.P.WOOD
+REVDAT 8 24-FEB-09 1PPT 1 VERSN
+REVDAT 7 15-OCT-91 1PPT 3 SOURCE HETATM
+REVDAT 6 27-OCT-83 1PPT 1 REMARK
+REVDAT 5 30-SEP-83 1PPT 1 REVDAT
+REVDAT 4 13-JUN-83 1PPT 1 JRNL REMARK
+REVDAT 3 30-AUG-82 1PPT 1 REMARK
+REVDAT 2 15-SEP-81 1PPT 1 JRNL
+REVDAT 1 19-FEB-81 1PPT 0
+JRNL AUTH T.L.BLUNDELL,J.E.PITTS,I.J.TICKLE,S.P.WOOD,C.W.WU
+JRNL TITL X-RAY ANALYSIS (1. 4-A RESOLUTION) OF AVIAN
+JRNL TITL 2 PANCREATIC POLYPEPTIDE: SMALL GLOBULAR PROTEIN
+JRNL TITL 3 HORMONE.
+JRNL REF PROC.NATL.ACAD.SCI.USA V. 78 4175 1981
+JRNL REFN ISSN 0027-8424
+JRNL PMID 16593056
+JRNL DOI 10.1073/PNAS.78.7.4175
+REMARK 1
+REMARK 1 REFERENCE 1
+REMARK 1 AUTH I.GLOVER,I.HANEEF,J.PITTS,S.WOOD,D.MOSS,I.TICKLE,
+REMARK 1 AUTH 2 T.BLUNDELL
+REMARK 1 TITL CONFORMATIONAL FLEXIBILITY IN A SMALL GLOBULAR
+REMARK 1 TITL 2 HORMONE. X-RAY ANALYSIS OF AVIAN PANCREATIC
+REMARK 1 TITL 3 POLYPEPTIDE AT 0.98-ANGSTROMS RESOLUTION
+REMARK 1 REF BIOPOLYMERS V. 22 293 1983
+REMARK 1 REFN ISSN 0006-3525
+REMARK 1 REFERENCE 2
+REMARK 1 AUTH J.E.PITTS,I.J.TICKLE,S.P.WOOD,T.L.BLUNDELL
+REMARK 1 TITL CRYSTAL STRUCTURE ANALYSIS OF AVIAN PANCREATIC
+REMARK 1 TITL 2 POLYPEPTIDE AT 1.37 ANGSTROMS RESOLUTION
+REMARK 1 REF KRISTALLOGRAFIYA V. 27 97 1982
+REMARK 1 REFN ISSN 0023-4761
+REMARK 1 REFERENCE 3
+REMARK 1 AUTH J.E.PITTS,I.J.TICKLE,S.P.WOOD,T.L.BLUNDELL
+REMARK 1 TITL CRYSTAL STRUCTURE ANALYSIS OF AVIAN PANCREATIC
+REMARK 1 TITL 2 POLYPEPTIDE AT 1.37 ANGSTROMS RESOLUTION
+REMARK 1 REF SOV.PHYS.CRYSTALLOGR.(ENGL. V. 27 56 1982
+REMARK 1 REF 2 TRANSL.)
+REMARK 1 REFN ISSN 0038-5638
+REMARK 1 REFERENCE 4
+REMARK 1 AUTH S.P.WOOD,J.E.PITTS,T.L.BLUNDELL,I.J.TICKLE,
+REMARK 1 AUTH 2 J.A.JENKINS
+REMARK 1 TITL PURIFICATION, CRYSTALLISATION AND PRELIMINARY
+REMARK 1 TITL 2 X-RAY STUDIES ON AVIAN PANCREATIC POLYPEPTIDE
+REMARK 1 REF EUR.J.BIOCHEM. V. 78 119 1977
+REMARK 1 REFN ISSN 0014-2956
+REMARK 1 REFERENCE 5
+REMARK 1 AUTH J.R.KIMMEL,L.J.HAYDEN,H.G.POLLOCK
+REMARK 1 TITL ISOLATION AND CHARACTERIZATION OF A NEW PANCREATIC
+REMARK 1 TITL 2 POLYPEPTIDE HORMONE
+REMARK 1 REF J.BIOL.CHEM. V. 250 9369 1975
+REMARK 1 REFN ISSN 0021-9258
+REMARK 2
+REMARK 2 RESOLUTION. 1.37 ANGSTROMS.
+REMARK 3
+REMARK 3 REFINEMENT.
+REMARK 3 PROGRAM : PROLSQ
+REMARK 3 AUTHORS : KONNERT,HENDRICKSON
+REMARK 3
+REMARK 3 DATA USED IN REFINEMENT.
+REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.37
+REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL
+REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL
+REMARK 3 COMPLETENESS FOR RANGE (%) : NULL
+REMARK 3 NUMBER OF REFLECTIONS : NULL
+REMARK 3
+REMARK 3 FIT TO DATA USED IN REFINEMENT.
+REMARK 3 CROSS-VALIDATION METHOD : NULL
+REMARK 3 FREE R VALUE TEST SET SELECTION : NULL
+REMARK 3 R VALUE (WORKING + TEST SET) : NULL
+REMARK 3 R VALUE (WORKING SET) : NULL
+REMARK 3 FREE R VALUE : NULL
+REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL
+REMARK 3 FREE R VALUE TEST SET COUNT : NULL
+REMARK 3
+REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA.
+REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL
+REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL
+REMARK 3 FREE R VALUE (NO CUTOFF) : NULL
+REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL
+REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL
+REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL
+REMARK 3
+REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
+REMARK 3 PROTEIN ATOMS : 301
+REMARK 3 NUCLEIC ACID ATOMS : 0
+REMARK 3 HETEROGEN ATOMS : 1
+REMARK 3 SOLVENT ATOMS : 0
+REMARK 3
+REMARK 3 B VALUES.
+REMARK 3 FROM WILSON PLOT (A**2) : NULL
+REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL
+REMARK 3 OVERALL ANISOTROPIC B VALUE.
+REMARK 3 B11 (A**2) : NULL
+REMARK 3 B22 (A**2) : NULL
+REMARK 3 B33 (A**2) : NULL
+REMARK 3 B12 (A**2) : NULL
+REMARK 3 B13 (A**2) : NULL
+REMARK 3 B23 (A**2) : NULL
+REMARK 3
+REMARK 3 ESTIMATED COORDINATE ERROR.
+REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL
+REMARK 3 ESD FROM SIGMAA (A) : NULL
+REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL
+REMARK 3
+REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
+REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA
+REMARK 3 BOND LENGTH (A) : NULL ; NULL
+REMARK 3 ANGLE DISTANCE (A) : NULL ; NULL
+REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : NULL ; NULL
+REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL
+REMARK 3
+REMARK 3 PLANE RESTRAINT (A) : NULL ; NULL
+REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : NULL ; NULL
+REMARK 3
+REMARK 3 NON-BONDED CONTACT RESTRAINTS.
+REMARK 3 SINGLE TORSION (A) : NULL ; NULL
+REMARK 3 MULTIPLE TORSION (A) : NULL ; NULL
+REMARK 3 H-BOND (X...Y) (A) : NULL ; NULL
+REMARK 3 H-BOND (X-H...Y) (A) : NULL ; NULL
+REMARK 3
+REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS.
+REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL
+REMARK 3 PLANAR (DEGREES) : NULL ; NULL
+REMARK 3 STAGGERED (DEGREES) : NULL ; NULL
+REMARK 3 TRANSVERSE (DEGREES) : NULL ; NULL
+REMARK 3
+REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
+REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL
+REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL
+REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL
+REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL
+REMARK 3
+REMARK 3 OTHER REFINEMENT REMARKS: NULL
+REMARK 4
+REMARK 4 1PPT COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
+REMARK 100
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
+REMARK 200
+REMARK 200 EXPERIMENTAL DETAILS
+REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
+REMARK 200 DATE OF DATA COLLECTION : NULL
+REMARK 200 TEMPERATURE (KELVIN) : NULL
+REMARK 200 PH : NULL
+REMARK 200 NUMBER OF CRYSTALS USED : NULL
+REMARK 200
+REMARK 200 SYNCHROTRON (Y/N) : NULL
+REMARK 200 RADIATION SOURCE : NULL
+REMARK 200 BEAMLINE : NULL
+REMARK 200 X-RAY GENERATOR MODEL : NULL
+REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL
+REMARK 200 WAVELENGTH OR RANGE (A) : NULL
+REMARK 200 MONOCHROMATOR : NULL
+REMARK 200 OPTICS : NULL
+REMARK 200
+REMARK 200 DETECTOR TYPE : NULL
+REMARK 200 DETECTOR MANUFACTURER : NULL
+REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL
+REMARK 200 DATA SCALING SOFTWARE : NULL
+REMARK 200
+REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL
+REMARK 200 RESOLUTION RANGE HIGH (A) : NULL
+REMARK 200 RESOLUTION RANGE LOW (A) : NULL
+REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
+REMARK 200
+REMARK 200 OVERALL.
+REMARK 200 COMPLETENESS FOR RANGE (%) : NULL
+REMARK 200 DATA REDUNDANCY : NULL
+REMARK 200 R MERGE (I) : NULL
+REMARK 200 R SYM (I) : NULL
+REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL
+REMARK 200
+REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
+REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
+REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
+REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
+REMARK 200 DATA REDUNDANCY IN SHELL : NULL
+REMARK 200 R MERGE FOR SHELL (I) : NULL
+REMARK 200 R SYM FOR SHELL (I) : NULL
+REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
+REMARK 200
+REMARK 200 DIFFRACTION PROTOCOL: NULL
+REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL
+REMARK 200 SOFTWARE USED: NULL
+REMARK 200 STARTING MODEL: NULL
+REMARK 200
+REMARK 200 REMARK: NULL
+REMARK 280
+REMARK 280 CRYSTAL
+REMARK 280 SOLVENT CONTENT, VS (%): 32.23
+REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.81
+REMARK 280
+REMARK 280 CRYSTALLIZATION CONDITIONS: NULL
+REMARK 290
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
+REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1
+REMARK 290
+REMARK 290 SYMOP SYMMETRY
+REMARK 290 NNNMMM OPERATOR
+REMARK 290 1555 X,Y,Z
+REMARK 290 2555 -X,Y,-Z
+REMARK 290 3555 X+1/2,Y+1/2,Z
+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 0.00000
+REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 0.00000
+REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000
+REMARK 290 SMTRY1 3 1.000000 0.000000 0.000000 17.09000
+REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 16.46000
+REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000
+REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 17.09000
+REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 16.46000
+REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
+REMARK 290
+REMARK 290 REMARK: NULL
+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
+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
+REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
+REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
+REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
+REMARK 350
+REMARK 350 BIOMOLECULE: 1
+REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
+REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
+REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
+REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
+REMARK 350 BIOMT1 2 -1.000000 0.000000 0.000000 0.00000
+REMARK 350 BIOMT2 2 0.000000 1.000000 0.000000 0.00000
+REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 0.00000
+REMARK 500
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY
+REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
+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,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 PRO A 13 C PRO A 13 O 0.139
+REMARK 500 ARG A 19 CZ ARG A 19 NH1 0.139
+REMARK 500 ARG A 19 CZ ARG A 19 NH2 -0.090
+REMARK 500 THR A 32 CB THR A 32 CG2 -0.220
+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 THR A 6 OG1 - CB - CG2 ANGL. DEV. = -14.7 DEGREES
+REMARK 500 ARG A 19 CD - NE - CZ ANGL. DEV. = 16.9 DEGREES
+REMARK 500 ARG A 19 NE - CZ - NH1 ANGL. DEV. = 16.3 DEGREES
+REMARK 500 ARG A 19 NE - CZ - NH2 ANGL. DEV. = -10.9 DEGREES
+REMARK 500 ARG A 33 NE - CZ - NH2 ANGL. DEV. = 3.6 DEGREES
+REMARK 500 ARG A 35 NE - CZ - NH2 ANGL. DEV. = 3.6 DEGREES
+REMARK 500
+REMARK 500 REMARK: NULL
+REMARK 500
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY
+REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY
+REMARK 500
+REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY
+REMARK 500 TORSION, C(I) - CA(I) - N(I+1) - O(I), GREATER
+REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;
+REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
+REMARK 500 I=INSERTION CODE).
+REMARK 500
+REMARK 500 M RES CSSEQI ANGLE
+REMARK 500 ASP A 11 -13.84
+REMARK 500
+REMARK 500 REMARK: NULL
+REMARK 620
+REMARK 620 METAL COORDINATION
+REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
+REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
+REMARK 620
+REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
+REMARK 620 ZN A 37 ZN
+REMARK 620 N RES CSSEQI ATOM
+REMARK 620 1 GLY A 1 O
+REMARK 620 2 GLY A 1 N 77.0
+REMARK 620 3 ASN A 23 OD1 91.7 136.5
+REMARK 620 4 HIS A 34 NE2 95.0 117.7 104.9
+REMARK 620 N 1 2 3
+REMARK 800
+REMARK 800 SITE
+REMARK 800 SITE_IDENTIFIER: AC1
+REMARK 800 EVIDENCE_CODE: SOFTWARE
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 37
+DBREF 1PPT A 1 36 UNP P68249 PAHO_MELGA 26 61
+SEQADV 1PPT ASP A 22 UNP P68249 ASN 47 CONFLICT
+SEQADV 1PPT ASN A 23 UNP P68249 ASP 48 CONFLICT
+SEQRES 1 A 36 GLY PRO SER GLN PRO THR TYR PRO GLY ASP ASP ALA PRO
+SEQRES 2 A 36 VAL GLU ASP LEU ILE ARG PHE TYR ASP ASN LEU GLN GLN
+SEQRES 3 A 36 TYR LEU ASN VAL VAL THR ARG HIS ARG TYR
+HET ZN A 37 1
+HETNAM ZN ZINC ION
+FORMUL 2 ZN ZN 2+
+HELIX 1 A PRO A 2 PRO A 8 10POLYPROLINE HELIX 7
+HELIX 2 B VAL A 14 THR A 32 1 19
+LINK ZN ZN A 37 O GLY A 1 1555 1555 2.13
+LINK ZN ZN A 37 N GLY A 1 1555 1555 2.19
+LINK ZN ZN A 37 OD1 ASN A 23 1555 2556 1.97
+LINK ZN ZN A 37 NE2 HIS A 34 1555 4546 2.08
+SITE 1 AC1 3 GLY A 1 ASN A 23 HIS A 34
+CRYST1 34.180 32.920 28.400 90.00 105.26 90.00 C 1 2 1 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 0.029257 0.000000 0.007982 0.00000
+SCALE2 0.000000 0.030377 0.000000 0.00000
+SCALE3 0.000000 0.000000 0.036498 0.00000
+ATOM 1 N GLY A 1 2.296 -9.636 18.253 1.00 0.00 N
+ATOM 2 CA GLY A 1 1.470 -9.017 17.255 1.00 0.00 C
+ATOM 3 C GLY A 1 0.448 -9.983 16.703 1.00 0.00 C
+ATOM 4 O GLY A 1 0.208 -11.066 17.345 1.00 0.00 O
+ATOM 5 N PRO A 2 -0.170 -9.672 15.624 1.00 0.00 N
+ATOM 6 CA PRO A 2 -1.135 -10.606 14.958 1.00 0.00 C
+ATOM 7 C PRO A 2 -0.376 -11.824 14.490 1.00 0.00 C
+ATOM 8 O PRO A 2 0.776 -11.860 14.075 1.00 0.00 O
+ATOM 9 CB PRO A 2 -1.717 -9.829 13.776 1.00 0.00 C
+ATOM 10 CG PRO A 2 -0.817 -8.685 13.546 1.00 0.00 C
+ATOM 11 CD PRO A 2 0.108 -8.454 14.780 1.00 0.00 C
+ATOM 12 N SER A 3 -1.184 -12.918 14.566 1.00 0.00 N
+ATOM 13 CA SER A 3 -0.626 -14.187 14.053 1.00 0.00 C
+ATOM 14 C SER A 3 -0.642 -14.190 12.493 1.00 0.00 C
+ATOM 15 O SER A 3 -1.149 -13.332 11.830 1.00 0.00 O
+ATOM 16 CB SER A 3 -1.360 -15.359 14.573 1.00 0.00 C
+ATOM 17 OG SER A 3 -2.655 -15.234 14.212 1.00 0.00 O
+ATOM 18 N GLN A 4 0.243 -14.995 11.964 1.00 0.00 N
+ATOM 19 CA GLN A 4 0.489 -14.940 10.481 1.00 0.00 C
+ATOM 20 C GLN A 4 -0.766 -15.384 9.734 1.00 0.00 C
+ATOM 21 O GLN A 4 -1.330 -16.452 10.019 1.00 0.00 O
+ATOM 22 CB GLN A 4 1.639 -15.895 10.114 1.00 0.00 C
+ATOM 23 CG GLN A 4 2.182 -15.697 8.704 1.00 0.00 C
+ATOM 24 CD GLN A 4 3.315 -16.670 8.366 1.00 0.00 C
+ATOM 25 OE1 GLN A 4 3.718 -16.761 7.207 1.00 0.00 O
+ATOM 26 NE2 GLN A 4 3.864 -17.403 9.317 1.00 0.00 N
+ATOM 27 N PRO A 5 -1.196 -14.647 8.750 1.00 0.00 N
+ATOM 28 CA PRO A 5 -2.414 -14.970 8.087 1.00 0.00 C
+ATOM 29 C PRO A 5 -2.264 -16.297 7.258 1.00 0.00 C
+ATOM 30 O PRO A 5 -1.184 -16.595 6.819 1.00 0.00 O
+ATOM 31 CB PRO A 5 -2.798 -13.854 7.153 1.00 0.00 C
+ATOM 32 CG PRO A 5 -1.809 -12.748 7.438 1.00 0.00 C
+ATOM 33 CD PRO A 5 -0.768 -13.190 8.408 1.00 0.00 C
+ATOM 34 N THR A 6 -3.381 -16.917 7.174 1.00 0.00 N
+ATOM 35 CA THR A 6 -3.548 -18.158 6.308 1.00 0.00 C
+ATOM 36 C THR A 6 -3.745 -17.747 4.861 1.00 0.00 C
+ATOM 37 O THR A 6 -4.693 -17.045 4.518 1.00 0.00 O
+ATOM 38 CB THR A 6 -4.752 -18.911 6.884 1.00 0.00 C
+ATOM 39 OG1 THR A 6 -4.040 -19.502 8.074 1.00 0.00 O
+ATOM 40 CG2 THR A 6 -4.799 -20.260 6.058 1.00 0.00 C
+ATOM 41 N TYR A 7 -2.893 -18.207 3.953 1.00 0.00 N
+ATOM 42 CA TYR A 7 -3.065 -18.017 2.495 1.00 0.00 C
+ATOM 43 C TYR A 7 -4.327 -18.738 2.010 1.00 0.00 C
+ATOM 44 O TYR A 7 -4.536 -19.927 2.291 1.00 0.00 O
+ATOM 45 CB TYR A 7 -1.828 -18.587 1.791 1.00 0.00 C
+ATOM 46 CG TYR A 7 -1.913 -18.407 0.265 1.00 0.00 C
+ATOM 47 CD1 TYR A 7 -2.029 -17.122 -0.283 1.00 0.00 C
+ATOM 48 CD2 TYR A 7 -1.884 -19.519 -0.588 1.00 0.00 C
+ATOM 49 CE1 TYR A 7 -2.090 -16.948 -1.671 1.00 0.00 C
+ATOM 50 CE2 TYR A 7 -1.943 -19.344 -1.978 1.00 0.00 C
+ATOM 51 CZ TYR A 7 -2.039 -18.057 -2.521 1.00 0.00 C
+ATOM 52 OH TYR A 7 -2.067 -17.876 -3.868 1.00 0.00 O
+ATOM 53 N PRO A 8 -5.261 -18.068 1.439 1.00 0.00 N
+ATOM 54 CA PRO A 8 -6.566 -18.626 0.996 1.00 0.00 C
+ATOM 55 C PRO A 8 -6.492 -19.530 -0.193 1.00 0.00 C
+ATOM 56 O PRO A 8 -7.584 -20.240 -0.510 1.00 0.00 O
+ATOM 57 CB PRO A 8 -7.488 -17.397 0.798 1.00 0.00 C
+ATOM 58 CG PRO A 8 -6.583 -16.313 0.428 1.00 0.00 C
+ATOM 59 CD PRO A 8 -5.230 -16.608 1.173 1.00 0.00 C
+ATOM 60 N GLY A 9 -5.375 -19.740 -0.857 1.00 0.00 N
+ATOM 61 CA GLY A 9 -5.423 -20.730 -1.983 1.00 0.00 C
+ATOM 62 C GLY A 9 -5.256 -19.861 -3.214 1.00 0.00 C
+ATOM 63 O GLY A 9 -5.790 -18.783 -3.338 1.00 0.00 O
+ATOM 64 N ASP A 10 -4.626 -20.463 -4.248 1.00 0.00 N
+ATOM 65 CA ASP A 10 -4.521 -19.865 -5.611 1.00 0.00 C
+ATOM 66 C ASP A 10 -5.891 -19.644 -6.232 1.00 0.00 C
+ATOM 67 O ASP A 10 -6.079 -18.696 -7.006 1.00 0.00 O
+ATOM 68 CB ASP A 10 -3.697 -20.772 -6.523 1.00 0.00 C
+ATOM 69 CG ASP A 10 -2.225 -20.895 -6.117 1.00 0.00 C
+ATOM 70 OD1 ASP A 10 -1.521 -21.886 -6.544 1.00 0.00 O
+ATOM 71 OD2 ASP A 10 -1.682 -20.014 -5.347 1.00 0.00 O
+ATOM 72 N ASP A 11 -6.810 -20.490 -5.917 1.00 0.00 N
+ATOM 73 CA ASP A 11 -8.106 -20.411 -6.537 1.00 0.00 C
+ATOM 74 C ASP A 11 -9.141 -19.681 -5.693 1.00 0.00 C
+ATOM 75 O ASP A 11 -10.273 -19.451 -6.151 1.00 0.00 O
+ATOM 76 CB ASP A 11 -8.681 -21.809 -6.852 1.00 0.00 C
+ATOM 77 CG ASP A 11 -7.791 -22.570 -7.829 1.00 0.00 C
+ATOM 78 OD1 ASP A 11 -7.396 -21.995 -8.913 1.00 0.00 O
+ATOM 79 OD2 ASP A 11 -7.431 -23.778 -7.563 1.00 0.00 O
+ATOM 80 N ALA A 12 -8.612 -18.887 -4.775 1.00 0.00 N
+ATOM 81 CA ALA A 12 -9.622 -18.132 -4.017 1.00 0.00 C
+ATOM 82 C ALA A 12 -10.101 -16.933 -4.820 1.00 0.00 C
+ATOM 83 O ALA A 12 -9.482 -16.473 -5.779 1.00 0.00 O
+ATOM 84 CB ALA A 12 -8.829 -17.575 -2.793 1.00 0.00 C
+ATOM 85 N PRO A 13 -11.366 -16.547 -4.687 1.00 0.00 N
+ATOM 86 CA PRO A 13 -11.981 -15.406 -5.466 1.00 0.00 C
+ATOM 87 C PRO A 13 -11.187 -14.121 -5.215 1.00 0.00 C
+ATOM 88 O PRO A 13 -10.522 -13.958 -4.032 1.00 0.00 O
+ATOM 89 CB PRO A 13 -13.424 -15.243 -4.908 1.00 0.00 C
+ATOM 90 CG PRO A 13 -13.500 -16.009 -3.659 1.00 0.00 C
+ATOM 91 CD PRO A 13 -12.236 -16.882 -3.480 1.00 0.00 C
+ATOM 92 N VAL A 14 -11.180 -13.190 -6.126 1.00 0.00 N
+ATOM 93 CA VAL A 14 -10.341 -11.949 -5.914 1.00 0.00 C
+ATOM 94 C VAL A 14 -10.673 -11.235 -4.610 1.00 0.00 C
+ATOM 95 O VAL A 14 -9.729 -10.720 -3.902 1.00 0.00 O
+ATOM 96 CB VAL A 14 -10.477 -11.110 -7.162 1.00 0.00 C
+ATOM 97 CG1 VAL A 14 -9.809 -9.750 -7.062 1.00 0.00 C
+ATOM 98 CG2 VAL A 14 -10.013 -11.873 -8.431 1.00 0.00 C
+ATOM 99 N GLU A 15 -11.842 -11.320 -4.113 1.00 0.00 N
+ATOM 100 CA GLU A 15 -12.142 -10.553 -2.855 1.00 0.00 C
+ATOM 101 C GLU A 15 -11.451 -11.174 -1.704 1.00 0.00 C
+ATOM 102 O GLU A 15 -11.170 -10.380 -0.760 1.00 0.00 O
+ATOM 103 CB GLU A 15 -13.711 -10.553 -2.589 1.00 0.00 C
+ATOM 104 CG GLU A 15 -14.210 -11.854 -1.955 1.00 0.00 C
+ATOM 105 CD GLU A 15 -15.561 -11.698 -1.254 1.00 0.00 C
+ATOM 106 OE1 GLU A 15 -16.152 -12.731 -0.757 1.00 0.00 O
+ATOM 107 OE2 GLU A 15 -16.108 -10.534 -1.161 1.00 0.00 O
+ATOM 108 N ASP A 16 -11.319 -12.496 -1.702 1.00 0.00 N
+ATOM 109 CA ASP A 16 -10.488 -13.190 -0.722 1.00 0.00 C
+ATOM 110 C ASP A 16 -9.000 -12.982 -0.958 1.00 0.00 C
+ATOM 111 O ASP A 16 -8.238 -12.840 0.013 1.00 0.00 O
+ATOM 112 CB ASP A 16 -10.706 -14.670 -0.638 1.00 0.00 C
+ATOM 113 CG ASP A 16 -12.106 -15.022 -0.152 1.00 0.00 C
+ATOM 114 OD1 ASP A 16 -12.571 -16.208 -0.343 1.00 0.00 O
+ATOM 115 OD2 ASP A 16 -12.821 -14.131 0.443 1.00 0.00 O
+ATOM 116 N LEU A 17 -8.476 -12.788 -2.105 1.00 0.00 N
+ATOM 117 CA LEU A 17 -7.028 -12.438 -2.126 1.00 0.00 C
+ATOM 118 C LEU A 17 -6.810 -10.983 -1.717 1.00 0.00 C
+ATOM 119 O LEU A 17 -5.812 -10.718 -1.159 1.00 0.00 O
+ATOM 120 CB LEU A 17 -6.647 -12.470 -3.630 1.00 0.00 C
+ATOM 121 CG LEU A 17 -6.525 -13.931 -4.064 1.00 0.00 C
+ATOM 122 CD1 LEU A 17 -6.250 -13.916 -5.582 1.00 0.00 C
+ATOM 123 CD2 LEU A 17 -5.372 -14.656 -3.263 1.00 0.00 C
+ATOM 124 N ILE A 18 -7.786 -10.075 -1.877 1.00 0.00 N
+ATOM 125 CA ILE A 18 -7.676 -8.682 -1.354 1.00 0.00 C
+ATOM 126 C ILE A 18 -7.789 -8.754 0.184 1.00 0.00 C
+ATOM 127 O ILE A 18 -6.937 -8.096 0.818 1.00 0.00 O
+ATOM 128 CB ILE A 18 -8.822 -7.866 -1.960 1.00 0.00 C
+ATOM 129 CG1 ILE A 18 -8.514 -7.564 -3.452 1.00 0.00 C
+ATOM 130 CG2 ILE A 18 -8.973 -6.595 -1.116 1.00 0.00 C
+ATOM 131 CD1 ILE A 18 -9.640 -6.945 -4.117 1.00 0.00 C
+ATOM 132 N ARG A 19 -8.698 -9.540 0.771 1.00 0.00 N
+ATOM 133 CA ARG A 19 -8.636 -9.644 2.284 1.00 0.00 C
+ATOM 134 C ARG A 19 -7.271 -10.180 2.719 1.00 0.00 C
+ATOM 135 O ARG A 19 -6.742 -9.797 3.773 1.00 0.00 O
+ATOM 136 CB ARG A 19 -9.736 -10.584 2.604 1.00 0.00 C
+ATOM 137 CG ARG A 19 -11.010 -9.860 3.115 1.00 0.00 C
+ATOM 138 CD ARG A 19 -12.209 -10.742 3.604 1.00 0.00 C
+ATOM 139 NE ARG A 19 -13.244 -10.589 2.620 1.00 0.00 N
+ATOM 140 CZ ARG A 19 -14.562 -10.256 2.523 1.00 0.00 C
+ATOM 141 NH1 ARG A 19 -15.649 -9.931 3.450 1.00 0.00 N
+ATOM 142 NH2 ARG A 19 -14.877 -10.167 1.331 1.00 0.00 N
+ATOM 143 N PHE A 20 -6.704 -11.222 2.134 1.00 0.00 N
+ATOM 144 CA PHE A 20 -5.441 -11.780 2.548 1.00 0.00 C
+ATOM 145 C PHE A 20 -4.374 -10.694 2.394 1.00 0.00 C
+ATOM 146 O PHE A 20 -3.489 -10.541 3.246 1.00 0.00 O
+ATOM 147 CB PHE A 20 -5.101 -12.968 1.646 1.00 0.00 C
+ATOM 148 CG PHE A 20 -3.710 -13.511 1.946 1.00 0.00 C
+ATOM 149 CD1 PHE A 20 -2.666 -13.334 1.030 1.00 0.00 C
+ATOM 150 CD2 PHE A 20 -3.489 -14.185 3.148 1.00 0.00 C
+ATOM 151 CE1 PHE A 20 -1.392 -13.833 1.327 1.00 0.00 C
+ATOM 152 CE2 PHE A 20 -2.218 -14.680 3.443 1.00 0.00 C
+ATOM 153 CZ PHE A 20 -1.168 -14.502 2.535 1.00 0.00 C
+ATOM 154 N TYR A 21 -4.347 -9.918 1.280 1.00 0.00 N
+ATOM 155 CA TYR A 21 -3.402 -8.885 1.007 1.00 0.00 C
+ATOM 156 C TYR A 21 -3.411 -7.902 2.181 1.00 0.00 C
+ATOM 157 O TYR A 21 -2.361 -7.533 2.718 1.00 0.00 O
+ATOM 158 CB TYR A 21 -3.821 -8.142 -0.271 1.00 0.00 C
+ATOM 159 CG TYR A 21 -3.056 -6.870 -0.555 1.00 0.00 C
+ATOM 160 CD1 TYR A 21 -1.730 -6.925 -0.993 1.00 0.00 C
+ATOM 161 CD2 TYR A 21 -3.708 -5.654 -0.376 1.00 0.00 C
+ATOM 162 CE1 TYR A 21 -1.042 -5.733 -1.246 1.00 0.00 C
+ATOM 163 CE2 TYR A 21 -3.022 -4.467 -0.625 1.00 0.00 C
+ATOM 164 CZ TYR A 21 -1.692 -4.505 -1.058 1.00 0.00 C
+ATOM 165 OH TYR A 21 -1.035 -3.335 -1.287 1.00 0.00 O
+ATOM 166 N ASP A 22 -4.642 -7.469 2.585 1.00 0.00 N
+ATOM 167 CA ASP A 22 -4.728 -6.473 3.688 1.00 0.00 C
+ATOM 168 C ASP A 22 -4.207 -7.089 4.978 1.00 0.00 C
+ATOM 169 O ASP A 22 -3.568 -6.404 5.780 1.00 0.00 O
+ATOM 170 CB ASP A 22 -6.194 -6.063 3.854 1.00 0.00 C
+ATOM 171 CG ASP A 22 -6.707 -5.158 2.746 1.00 0.00 C
+ATOM 172 OD1 ASP A 22 -7.967 -5.120 2.494 1.00 0.00 O
+ATOM 173 OD2 ASP A 22 -5.890 -4.431 2.071 1.00 0.00 O
+ATOM 174 N ASN A 23 -4.505 -8.385 5.271 1.00 0.00 N
+ATOM 175 CA ASN A 23 -4.038 -8.947 6.542 1.00 0.00 C
+ATOM 176 C ASN A 23 -2.506 -9.142 6.402 1.00 0.00 C
+ATOM 177 O ASN A 23 -1.837 -8.942 7.451 1.00 0.00 O
+ATOM 178 CB ASN A 23 -4.716 -10.254 6.855 1.00 0.00 C
+ATOM 179 CG ASN A 23 -6.186 -10.108 7.257 1.00 0.00 C
+ATOM 180 OD1 ASN A 23 -6.841 -11.277 7.242 1.00 0.00 O
+ATOM 181 ND2 ASN A 23 -6.691 -9.038 7.581 1.00 0.00 N
+ATOM 182 N LEU A 24 -1.987 -9.505 5.267 1.00 0.00 N
+ATOM 183 CA LEU A 24 -0.451 -9.679 5.213 1.00 0.00 C
+ATOM 184 C LEU A 24 0.173 -8.275 5.430 1.00 0.00 C
+ATOM 185 O LEU A 24 1.220 -8.264 5.981 1.00 0.00 O
+ATOM 186 CB LEU A 24 -0.202 -10.148 3.805 1.00 0.00 C
+ATOM 187 CG LEU A 24 1.277 -10.481 3.548 1.00 0.00 C
+ATOM 188 CD1 LEU A 24 1.764 -11.470 4.539 1.00 0.00 C
+ATOM 189 CD2 LEU A 24 1.499 -11.012 2.076 1.00 0.00 C
+ATOM 190 N GLN A 25 -0.410 -7.204 4.911 1.00 0.00 N
+ATOM 191 CA GLN A 25 0.085 -5.877 5.096 1.00 0.00 C
+ATOM 192 C GLN A 25 0.191 -5.541 6.582 1.00 0.00 C
+ATOM 193 O GLN A 25 1.265 -5.150 7.065 1.00 0.00 O
+ATOM 194 CB GLN A 25 -0.806 -4.832 4.429 1.00 0.00 C
+ATOM 195 CG GLN A 25 -0.281 -3.402 4.489 1.00 0.00 C
+ATOM 196 CD GLN A 25 -0.921 -2.504 3.422 1.00 0.00 C
+ATOM 197 OE1 GLN A 25 -0.397 -1.428 3.134 1.00 0.00 O
+ATOM 198 NE2 GLN A 25 -2.028 -2.888 2.811 1.00 0.00 N
+ATOM 199 N GLN A 26 -0.856 -5.749 7.310 1.00 0.00 N
+ATOM 200 CA GLN A 26 -0.856 -5.563 8.757 1.00 0.00 C
+ATOM 201 C GLN A 26 0.308 -6.289 9.398 1.00 0.00 C
+ATOM 202 O GLN A 26 1.009 -5.921 10.266 1.00 0.00 O
+ATOM 203 CB GLN A 26 -2.266 -5.866 9.301 1.00 0.00 C
+ATOM 204 CG GLN A 26 -2.357 -5.747 10.824 1.00 0.00 C
+ATOM 205 CD GLN A 26 -2.333 -4.297 11.313 1.00 0.00 C
+ATOM 206 OE1 GLN A 26 -2.414 -4.053 12.516 1.00 0.00 O
+ATOM 207 NE2 GLN A 26 -2.225 -3.309 10.444 1.00 0.00 N
+ATOM 208 N TYR A 27 0.366 -7.626 9.157 1.00 0.00 N
+ATOM 209 CA TYR A 27 1.356 -8.520 9.698 1.00 0.00 C
+ATOM 210 C TYR A 27 2.759 -8.036 9.359 1.00 0.00 C
+ATOM 211 O TYR A 27 3.622 -7.942 10.245 1.00 0.00 O
+ATOM 212 CB TYR A 27 1.111 -9.949 9.116 1.00 0.00 C
+ATOM 213 CG TYR A 27 2.122 -10.986 9.594 1.00 0.00 C
+ATOM 214 CD1 TYR A 27 3.124 -11.439 8.729 1.00 0.00 C
+ATOM 215 CD2 TYR A 27 2.044 -11.485 10.899 1.00 0.00 C
+ATOM 216 CE1 TYR A 27 4.061 -12.377 9.173 1.00 0.00 C
+ATOM 217 CE2 TYR A 27 2.984 -12.421 11.346 1.00 0.00 C
+ATOM 218 CZ TYR A 27 3.998 -12.862 10.486 1.00 0.00 C
+ATOM 219 OH TYR A 27 4.932 -13.751 10.922 1.00 0.00 O
+ATOM 220 N LEU A 28 3.051 -7.735 8.171 1.00 0.00 N
+ATOM 221 CA LEU A 28 4.342 -7.279 7.784 1.00 0.00 C
+ATOM 222 C LEU A 28 4.675 -5.907 8.478 1.00 0.00 C
+ATOM 223 O LEU A 28 5.887 -5.811 8.927 1.00 0.00 O
+ATOM 224 CB LEU A 28 4.614 -7.138 6.312 1.00 0.00 C
+ATOM 225 CG LEU A 28 4.490 -8.512 5.562 1.00 0.00 C
+ATOM 226 CD1 LEU A 28 4.429 -8.253 3.969 1.00 0.00 C
+ATOM 227 CD2 LEU A 28 5.761 -9.362 5.838 1.00 0.00 C
+ATOM 228 N ASN A 29 3.737 -4.993 8.530 1.00 0.00 N
+ATOM 229 CA ASN A 29 4.064 -3.735 9.328 1.00 0.00 C
+ATOM 230 C ASN A 29 4.502 -4.080 10.751 1.00 0.00 C
+ATOM 231 O ASN A 29 5.252 -3.321 11.381 1.00 0.00 O
+ATOM 232 CB ASN A 29 2.748 -2.894 9.387 1.00 0.00 C
+ATOM 233 CG ASN A 29 2.581 -2.132 8.083 1.00 0.00 C
+ATOM 234 OD1 ASN A 29 1.565 -1.465 7.896 1.00 0.00 O
+ATOM 235 ND2 ASN A 29 3.539 -2.200 7.175 1.00 0.00 N
+ATOM 236 N VAL A 30 3.812 -5.044 11.456 1.00 0.00 N
+ATOM 237 CA VAL A 30 4.069 -5.352 12.824 1.00 0.00 C
+ATOM 238 C VAL A 30 5.379 -6.029 12.954 1.00 0.00 C
+ATOM 239 O VAL A 30 6.270 -5.680 13.834 1.00 0.00 O
+ATOM 240 CB VAL A 30 2.961 -6.250 13.460 1.00 0.00 C
+ATOM 241 CG1 VAL A 30 3.526 -6.593 14.954 1.00 0.00 C
+ATOM 242 CG2 VAL A 30 1.683 -5.435 13.674 1.00 0.00 C
+ATOM 243 N VAL A 31 5.698 -6.965 12.038 1.00 0.00 N
+ATOM 244 CA VAL A 31 7.001 -7.699 12.162 1.00 0.00 C
+ATOM 245 C VAL A 31 8.157 -6.782 11.957 1.00 0.00 C
+ATOM 246 O VAL A 31 9.302 -7.004 12.397 1.00 0.00 O
+ATOM 247 CB VAL A 31 6.845 -8.810 10.979 1.00 0.00 C
+ATOM 248 CG1 VAL A 31 8.217 -9.440 10.757 1.00 0.00 C
+ATOM 249 CG2 VAL A 31 5.842 -9.913 11.342 1.00 0.00 C
+ATOM 250 N THR A 32 8.037 -5.850 11.015 1.00 0.00 N
+ATOM 251 CA THR A 32 9.068 -4.861 10.736 1.00 0.00 C
+ATOM 252 C THR A 32 8.975 -3.622 11.693 1.00 0.00 C
+ATOM 253 O THR A 32 9.882 -2.752 11.522 1.00 0.00 O
+ATOM 254 CB THR A 32 8.833 -4.336 9.342 1.00 0.00 C
+ATOM 255 OG1 THR A 32 7.762 -3.572 9.058 1.00 0.00 O
+ATOM 256 CG2 THR A 32 9.614 -4.848 8.439 1.00 0.00 C
+ATOM 257 N ARG A 33 8.154 -3.603 12.666 1.00 0.00 N
+ATOM 258 CA ARG A 33 7.995 -2.499 13.658 1.00 0.00 C
+ATOM 259 C ARG A 33 7.787 -1.166 12.943 1.00 0.00 C
+ATOM 260 O ARG A 33 8.043 -0.093 13.507 1.00 0.00 O
+ATOM 261 CB ARG A 33 9.235 -2.379 14.561 1.00 0.00 C
+ATOM 262 CG ARG A 33 9.711 -3.734 15.065 1.00 0.00 C
+ATOM 263 CD ARG A 33 10.875 -3.613 16.039 1.00 0.00 C
+ATOM 264 NE ARG A 33 10.549 -2.811 17.223 1.00 0.00 N
+ATOM 265 CZ ARG A 33 9.938 -3.306 18.303 1.00 0.00 C
+ATOM 266 NH1 ARG A 33 9.575 -4.596 18.352 1.00 0.00 N
+ATOM 267 NH2 ARG A 33 9.649 -2.584 19.395 1.00 0.00 N
+ATOM 268 N HIS A 34 7.031 -1.228 11.897 1.00 0.00 N
+ATOM 269 CA HIS A 34 6.779 0.039 11.099 1.00 0.00 C
+ATOM 270 C HIS A 34 5.289 0.163 10.798 1.00 0.00 C
+ATOM 271 O HIS A 34 4.835 -0.137 9.689 1.00 0.00 O
+ATOM 272 CB HIS A 34 7.587 -0.011 9.878 1.00 0.00 C
+ATOM 273 CG HIS A 34 7.608 1.293 9.098 1.00 0.00 C
+ATOM 274 ND1 HIS A 34 6.953 1.430 7.879 1.00 0.00 N
+ATOM 275 CD2 HIS A 34 8.195 2.486 9.363 1.00 0.00 C
+ATOM 276 CE1 HIS A 34 7.144 2.668 7.454 1.00 0.00 C
+ATOM 277 NE2 HIS A 34 7.884 3.310 8.330 1.00 0.00 N
+ATOM 278 N ARG A 35 4.524 0.544 11.879 1.00 0.00 N
+ATOM 279 CA ARG A 35 3.108 0.616 11.852 1.00 0.00 C
+ATOM 280 C ARG A 35 2.637 1.882 11.134 1.00 0.00 C
+ATOM 281 O ARG A 35 1.446 2.229 11.173 1.00 0.00 O
+ATOM 282 CB ARG A 35 2.550 0.636 13.314 1.00 0.00 C
+ATOM 283 CG ARG A 35 2.848 -0.712 13.994 1.00 0.00 C
+ATOM 284 CD ARG A 35 2.475 -0.788 15.476 1.00 0.00 C
+ATOM 285 NE ARG A 35 3.312 -1.745 16.223 1.00 0.00 N
+ATOM 286 CZ ARG A 35 2.837 -2.773 16.945 1.00 0.00 C
+ATOM 287 NH1 ARG A 35 1.521 -3.007 17.037 1.00 0.00 N
+ATOM 288 NH2 ARG A 35 3.612 -3.634 17.621 1.00 0.00 N
+ATOM 289 N TYR A 36 3.365 2.609 10.443 1.00 0.00 N
+ATOM 290 CA TYR A 36 2.765 3.446 9.296 1.00 0.00 C
+ATOM 291 C TYR A 36 2.332 2.479 8.197 1.00 0.00 C
+ATOM 292 O TYR A 36 3.166 1.720 7.671 1.00 0.00 O
+ATOM 293 CB TYR A 36 4.021 4.330 8.787 1.00 0.00 C
+ATOM 294 CG TYR A 36 4.734 4.795 10.058 1.00 0.00 C
+ATOM 295 CD1 TYR A 36 5.675 3.963 10.681 1.00 0.00 C
+ATOM 296 CD2 TYR A 36 4.424 6.040 10.616 1.00 0.00 C
+ATOM 297 CE1 TYR A 36 6.332 4.393 11.840 1.00 0.00 C
+ATOM 298 CE2 TYR A 36 5.083 6.471 11.773 1.00 0.00 C
+ATOM 299 CZ TYR A 36 6.043 5.652 12.379 1.00 0.00 C
+ATOM 300 OH TYR A 36 6.704 6.088 13.485 1.00 0.00 O
+ATOM 301 OXT TYR A 36 1.276 2.139 7.885 1.00 0.00 O
+TER 302 TYR A 36
+HETATM 303 ZN ZN A 37 1.119 -11.175 19.270 1.00 0.00 ZN
+CONECT 1 303
+CONECT 4 303
+CONECT 303 1 4
+MASTER 308 0 1 2 0 0 1 6 302 1 3 3
+END
diff --git a/website/raw/docs/tut/imgalglist.mkdown b/website/raw/docs/tut/imgalglist.mkdown
index cdcfcb171cf2e034dc8938bca171de164ac3bcf7..6d52a91969f32fb077ecdfb5caf1308b0c3ba538 100644
--- a/website/raw/docs/tut/imgalglist.mkdown
+++ b/website/raw/docs/tut/imgalglist.mkdown
@@ -2,7 +2,9 @@ title: List of image algorithms
[TOC]
-# General Algorithms
+# List of image algorithms
+
+## General Algorithms
* dox[ost::img::alg::Clear|Clear]
* dox[ost::img::alg::Fill|Fill]
@@ -22,14 +24,14 @@ title: List of image algorithms
* dox[ost::img::alg::LineAverage|LineAverage]
* dox[ost::img::alg::LineIterator|LineIterator]
-# Fourier Transforms
+## Fourier Transforms
* dox[ost::img::alg::FFT|FFT]
* dox[ost::img::alg::DFT|DFT]
* dox[ost::img::alg::PowerSpectrum|PowerSpectrum]
-# Transformations
+## Transformations
* dox[ost::img::alg::Mirror|Mirror]
* dox[ost::img::alg::Shift|Shift]
@@ -38,20 +40,20 @@ title: List of image algorithms
* dox[ost::img::alg::DiscreteShrink|DiscreteShrink]
-# Masking
+## Masking
* dox[ost::img::alg::MaskImage|MaskImage]
* dox[ost::img::alg::SmoothMaskImage|SmoothMaskImage]
-# Normalizer
+## Normalizer
* dox[ost::img::alg::LinearNormalizer|LinearNormalizer]
* dox[ost::img::alg::LogNormalizer|LogNormalizer]
* dox[ost::img::alg::ODNormalizer|ODNormalizer]
-# Thresholding
+## Thresholding
* dox[ost::img::alg::ClipMinMax|ClipMinMax]
* dox[ost::img::alg::DensitySlice|DensitySlice]
@@ -59,7 +61,7 @@ title: List of image algorithms
* dox[ost::img::alg::LocalSigmaThreshold|LocalSigmaThreshold]
-# General filters
+## General filters
* dox[ost::img::alg::Anisotropic|Anisotropic]
* dox[ost::img::alg::Gaussian|Gaussian]
@@ -67,7 +69,7 @@ title: List of image algorithms
* dox[ost::img::alg::GaussianLaplacian|GaussianLaplacian]
-# High/low pass filters
+## High/low pass filters
* dox[ost::img::alg::LowPassFilter|LowPassFilter]
* dox[ost::img::alg::HighPassFilter|HighPassFilter]
diff --git a/website/raw/docs/tut/intro.mkdown b/website/raw/docs/tut/intro.mkdown
index fe654c1fccfaa1c35ed46300513697935f7d78de..44c6761286d864442f98d69dd8139c745df57f65 100644
--- a/website/raw/docs/tut/intro.mkdown
+++ b/website/raw/docs/tut/intro.mkdown
@@ -188,35 +188,38 @@ to save the full view. To save only the backbone atoms, we can first select the
## Loading images and density maps
Openstructure features a img module that is dedicated to the manipulation of images / density maps. The images or density maps can either be one-, two- or three-dimensional. The most common formats used in x-ray and electron crystallography and atomic force microscope are supported in addition to several general purpose image formats. See (feature list)[feature_list.html] for details.
-The img module was originally developed as part of the Image Processing Library & Toolbox IPLT. More documentation and examples can also be found on the (IPLT website)[http://www.iplt.org].
+The img module was originally developed as part of the Image Processing Library & Toolbox IPLT. More documentation and examples can also be found on the [IPLT website](http://www.iplt.org).
Before using the load functionality for an image, you have to import the io module. This is done by typing the following command in the python shell:
+ ::::python
from ost import io
To load a density map, type
- fragment_map=io.LoadImage('OST_INSTALLATION_PATH/share/openstructure/examples/misc/fragment.map')
+ map=io.LoadImage('OST_INSTALLATION_PATH/share/openstructure/examples/map/1ppt.map')
This will load the fragment density map from the specified file 'fragment.map' and store the result in fragment_map.
Now let's inspect what we just loaded:
- print fragment_map.GetSampling()
+ ::::python
+ print map.GetSampling()
# todo add more
-We can see that the sampling is set to 1 Angstroem in all three dimensions.
+We can see that the sampling is set to X Angstroem in all three dimensions.
## Manipulating images and density maps
The algorithms used for manipulation of an image are found in the img module. Therefore before using an algorithm we first have to import the img module.
+ ::::python
from ost import img
The img module provides a wide range of algorithm to manipulate image data. Here for the example we use a LowPassFilter to restrict the resolution of the density map.
- fragment_map_filtered=fragment_map.Apply(img.alg.LowPassFilter(3.0))
+ map_filtered=map.Apply(img.alg.LowPassFilter(3.0))
The filtered map is stored in a new variable called fragment_map_filtered.
@@ -228,14 +231,16 @@ Now that we have a filtered map it's time to have a look at it.
todo: explain iso contouring
- go=gfx.MapIso("filtered", fragment_map_filtered,0.5)
+ ::::python
+ go=gfx.MapIso("filtered", map_filtered,0.5)
scene.Add(go)
todo: explain data viewer
- gui.CreateDataViewer(fragment_map_filtered)
+ ::::python
+ gui.CreateDataViewer(map_filtered)
-Are more detailed explanation of the img module can be found in the (tutorial section for images and density maps)[tut/imgintro.html].
+Are more detailed explanation of the img module can be found in the tutorial section for [images and density maps](tut/imgintro.html).