HEADER    ANTIBIOTIC                              21-OCT-04   1XT7              
TITLE     DAPTOMYCIN NMR STRUCTURE                                              
CAVEAT     1XT7    DSG A 3 C-ALPHA WRONG HAND                                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: DAPTOMYCIN;                                                
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: A21978C, CUBICIN;                                           
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 ORGANISM_SCIENTIFIC: STREPTOMYCES ROSEOSPORUS;                       
SOURCE   4 ORGANISM_TAXID: 67294                                                
KEYWDS    DAPTOMYCIN, CUBICIN, ANTIBIOTIC, LIPOPEPTIDE, CALCIUM-DEPENDENT       
EXPDTA    SOLUTION NMR                                                          
AUTHOR    L.-J.BALL,C.M.GOULT,J.A.DONARSKI,J.MICKLEFIELD,V.RAMESH               
REVDAT   4   27-JUL-11 1XT7    1       ATOM   REMARK                            
REVDAT   3   13-JUL-11 1XT7    1       VERSN                                    
REVDAT   2   24-FEB-09 1XT7    1       VERSN                                    
REVDAT   1   16-NOV-04 1XT7    0                                                
JRNL        AUTH   L.-J.BALL,C.M.GOULT,J.A.DONARSKI,J.MICKLEFIELD,V.RAMESH      
JRNL        TITL   NMR STRUCTURE DETERMINATION AND CALCIUM BINDING EFFECTS OF   
JRNL        TITL 2 LIPOPEPTIDE ANTIBIOTIC DAPTOMYCIN                            
JRNL        REF    ORG.BIOMOL.CHEM.              V.   2  1872 2004              
JRNL        REFN                   ISSN 1477-0520                               
JRNL        PMID   15227539                                                     
JRNL        DOI    10.1039/B402722A                                             
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : DYANA 1.5                                            
REMARK   3   AUTHORS     : GUNTERT, P.                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: A TOTAL OF 52 DISTANCE RESTRAINTS WERE    
REMARK   3  USED FOR NMR STRUCTURE CALCULATION.                                 
REMARK   4                                                                      
REMARK   4 1XT7 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 08-NOV-04.                  
REMARK 100 THE RCSB ID CODE IS RCSB030740.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 5.05                               
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.8MM DAPTOMYCIN; PH 5.05          
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D NOESY                           
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : DRX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : XWINNMR 3.5, NMRPIPE 1.0, SPARKY   
REMARK 210                                   3.0, DYANA 1.5                     
REMARK 210   METHOD USED                   : CONSTRAINED MOLECULAR DYNAMICS     
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : NULL                               
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : NULL                               
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D              
REMARK 210  HOMONUCLEAR TECHNIQUES.                                             
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
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: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400 DAPTOMYCIN IS A CYCLIC TRIDECAMER LIPOPETIDE.                        
REMARK 400 HERE, DAPTOMYCIN IS REPRESENTED BY GROUPING TOGETHER THE             
REMARK 400 SEQUENCE (SEQRES) AND ONE LIGAND (HET) DKA.                          
REMARK 400                                                                      
REMARK 400  GROUP: 1                                                            
REMARK 400   NAME: DAPTOMYCIN                                                   
REMARK 400   CHAIN: A                                                           
REMARK 400   COMPONENT_1: PEPTIDE LIKE SEQUENCE RESIDUES 2 TO 14                
REMARK 400   COMPONENT_2: FATTY ACID RESIDUE 1                                  
REMARK 400   DESCRIPTION: DAPTOMYCIN IS AN ACIDIC CYCLIC LIPOPEPTIDE.           
REMARK 400                THE SCAFFOLD IS MADE OF TWO PARTS:                    
REMARK 400                (1) THREE RESIDUES N-TERM EXOCYCLIC PART              
REMARK 400                (2) A DECAPEPTIDE LACTONE RING DERIVED FROM           
REMARK 400                    CYCLIZATION OF THR3 SIDE CHAIN ONTO THE C-TER     
REMARK 400                    CARBOXYL GROUP                                    
REMARK 400                THE N-DECANOYL FATTY ACID IS LINKED TO THE            
REMARK 400                MAIN BODY OF THE MOLECULE VIA N-TERM ACYLATION.       
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   OG1  THR A     5     O    KYN A    14              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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    ASP A   8   CG    ASP A   8   OD1     0.162                       
REMARK 500    DSN A  12   CB    DSN A  12   OG     -0.168                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ORN A   7       44.57     78.02                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    DSG A   3        32.8      D          L   WRONG HAND              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1T5N   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF THE CALCIUM-DEPENDENT ANTIBIOTIC               
REMARK 900 DAPTOMYCIN                                                           
REMARK 900 RELATED ID: 1T5M   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF THE CALCIUM-DEPENDENT ANTIBIOTIC               
REMARK 900 DAPTOMYCIN                                                           
DBREF  1XT7 A    2    14  NOR    NOR00001 NOR00001         2     14             
SEQRES   1 A   13  TRP DSG ASP THR GLY ORN ASP DAL ASP GLY DSN LME KYN          
HET    DSG  A   3      14                                                       
HET    ORN  A   7      19                                                       
HET    DAL  A   9      10                                                       
HET    DSN  A  12      11                                                       
HET    LME  A  13      19                                                       
HET    KYN  A  14      24                                                       
HET    DKA  A   1      30                                                       
HETNAM     DSG D-ASPARAGINE                                                     
HETNAM     ORN L-ORNITHINE                                                      
HETNAM     DAL D-ALANINE                                                        
HETNAM     DSN D-SERINE                                                         
HETNAM     LME (2S,3R)-2-AZANYL-3-METHYL-PENTANEDIOIC ACID                      
HETNAM     KYN (2S)-2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID                
HETNAM     DKA DECANOIC ACID                                                    
HETSYN     LME (3R)-3-METHYL-L-GLUTAMIC ACID                                    
HETSYN     KYN L-KYNURENINE                                                     
FORMUL   1  DSG    C4 H8 N2 O3                                                  
FORMUL   1  ORN    C5 H12 N2 O2                                                 
FORMUL   1  DAL    C3 H7 N O2                                                   
FORMUL   1  DSN    C3 H7 N O3                                                   
FORMUL   1  LME    C6 H11 N O4                                                  
FORMUL   1  KYN    C10 H12 N2 O3                                                
FORMUL   2  DKA    C10 H20 O2                                                   
LINK         C1  DKA A   1                 N   TRP A   2     1555   1555  1.32  
LINK         C   TRP A   2                 N   DSG A   3     1555   1555  1.32  
LINK         C   DSG A   3                 N   ASP A   4     1555   1555  1.32  
LINK         OG1 THR A   5                 C   KYN A  14     1555   1555  1.36  
LINK         C   GLY A   6                 N   ORN A   7     1555   1555  1.33  
LINK         C   ORN A   7                 N   ASP A   8     1555   1555  1.33  
LINK         C   ASP A   8                 N   DAL A   9     1555   1555  1.32  
LINK         C   DAL A   9                 N   ASP A  10     1555   1555  1.32  
LINK         C   GLY A  11                 N   DSN A  12     1555   1555  1.32  
LINK         C   DSN A  12                 N   LME A  13     1555   1555  1.33  
LINK         C   LME A  13                 N   KYN A  14     1555   1555  1.33  
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
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      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
ATOM      1  N   TRP A   2       0.783 -10.123   4.285  1.00  0.00           N  
ATOM      2  CA  TRP A   2      -0.651 -10.396   4.177  1.00  0.00           C  
ATOM      3  C   TRP A   2      -1.041 -10.632   2.729  1.00  0.00           C  
ATOM      4  O   TRP A   2      -0.459  -9.975   1.821  1.00  0.00           O  
ATOM      5  CB  TRP A   2      -1.504  -9.248   4.794  1.00  0.00           C  
ATOM      6  CG  TRP A   2      -1.155  -7.899   4.227  1.00  0.00           C  
ATOM      7  CD1 TRP A   2      -1.636  -7.331   3.033  1.00  0.00           C  
ATOM      8  CD2 TRP A   2      -0.195  -6.993   4.698  1.00  0.00           C  
ATOM      9  NE1 TRP A   2      -1.022  -6.182   2.809  1.00  0.00           N  
ATOM     10  CE2 TRP A   2      -0.157  -5.943   3.772  1.00  0.00           C  
ATOM     11  CE3 TRP A   2       0.632  -7.008   5.829  1.00  0.00           C  
ATOM     12  CZ2 TRP A   2       0.731  -4.869   3.943  1.00  0.00           C  
ATOM     13  CZ3 TRP A   2       1.522  -5.931   6.007  1.00  0.00           C  
ATOM     14  CH2 TRP A   2       1.571  -4.875   5.073  1.00  0.00           C  
ATOM     15  H   TRP A   2       1.207  -9.592   3.552  1.00  0.00           H  
ATOM     16  HA  TRP A   2      -0.872 -11.314   4.730  1.00  0.00           H  
ATOM     17  HB2 TRP A   2      -2.563  -9.449   4.614  1.00  0.00           H  
ATOM     18  HB3 TRP A   2      -1.346  -9.232   5.874  1.00  0.00           H  
ATOM     19  HD1 TRP A   2      -2.353  -7.762   2.404  1.00  0.00           H  
ATOM     20  HE1 TRP A   2      -1.181  -5.597   2.022  1.00  0.00           H  
ATOM     21  HE3 TRP A   2       0.596  -7.797   6.524  1.00  0.00           H  
ATOM     22  HZ2 TRP A   2       0.769  -4.083   3.247  1.00  0.00           H  
ATOM     23  HZ3 TRP A   2       2.158  -5.916   6.842  1.00  0.00           H  
ATOM     24  HH2 TRP A   2       2.244  -4.082   5.223  1.00  0.00           H  
HETATM   25  N   DSG A   3      -1.973 -11.523   2.429  1.00  0.00           N  
HETATM   26  CA  DSG A   3      -2.426 -11.845   1.069  1.00  0.00           C  
HETATM   27  C   DSG A   3      -1.251 -12.129   0.162  1.00  0.00           C  
HETATM   28  O   DSG A   3      -1.021 -11.407  -0.848  1.00  0.00           O  
HETATM   29  CB  DSG A   3      -3.325 -10.675   0.508  1.00  0.00           C  
HETATM   30  CG  DSG A   3      -4.605 -10.529   1.296  1.00  0.00           C  
HETATM   31  OD1 DSG A   3      -4.596  -9.873   2.374  1.00  0.00           O  
HETATM   32  ND2 DSG A   3      -5.742 -11.024   0.846  1.00  0.00           N  
HETATM   33  H   DSG A   3      -2.434 -12.001   3.176  1.00  0.00           H  
HETATM   34  HA  DSG A   3      -3.041 -12.721   1.111  1.00  0.00           H  
HETATM   35  HB2 DSG A   3      -2.784  -9.727   0.528  1.00  0.00           H  
HETATM   36  HB3 DSG A   3      -3.576 -10.906  -0.528  1.00  0.00           H  
HETATM   37 HD21 DSG A   3      -5.773 -11.520  -0.016  1.00  0.00           H  
HETATM   38 HD22 DSG A   3      -6.584 -10.901   1.365  1.00  0.00           H  
ATOM     39  N   ASP A   4      -0.501 -13.191   0.408  1.00  0.00           N  
ATOM     40  CA  ASP A   4       0.506 -13.680  -0.563  1.00  0.00           C  
ATOM     41  C   ASP A   4      -0.202 -14.316  -1.720  1.00  0.00           C  
ATOM     42  O   ASP A   4       0.147 -13.970  -2.883  1.00  0.00           O  
ATOM     43  CB  ASP A   4       1.479 -14.688   0.135  1.00  0.00           C  
ATOM     44  CG  ASP A   4       2.318 -14.013   1.197  1.00  0.00           C  
ATOM     45  OD1 ASP A   4       1.737 -13.587   2.353  1.00  0.00           O  
ATOM     46  OD2 ASP A   4       3.555 -13.863   1.044  1.00  0.00           O  
ATOM     47  H   ASP A   4      -0.741 -13.768   1.188  1.00  0.00           H  
ATOM     48  HA  ASP A   4       1.097 -12.833  -0.898  1.00  0.00           H  
ATOM     49  HB2 ASP A   4       0.917 -15.506   0.592  1.00  0.00           H  
ATOM     50  HB3 ASP A   4       2.136 -15.110  -0.629  1.00  0.00           H  
ATOM     51  HD2 ASP A   4       4.008 -14.084   0.264  1.00  0.00           H  
ATOM     52  N   THR A   5      -1.285 -15.052  -1.528  1.00  0.00           N  
ATOM     53  CA  THR A   5      -2.234 -15.380  -2.594  1.00  0.00           C  
ATOM     54  C   THR A   5      -2.983 -14.136  -3.038  1.00  0.00           C  
ATOM     55  O   THR A   5      -3.203 -13.243  -2.177  1.00  0.00           O  
ATOM     56  CB  THR A   5      -3.279 -16.439  -2.115  1.00  0.00           C  
ATOM     57  OG1 THR A   5      -3.796 -16.102  -0.857  1.00  0.00           O  
ATOM     58  CG2 THR A   5      -2.631 -17.843  -1.997  1.00  0.00           C  
ATOM     59  H   THR A   5      -1.549 -15.257  -0.587  1.00  0.00           H  
ATOM     60  HA  THR A   5      -1.684 -15.785  -3.448  1.00  0.00           H  
ATOM     61  HB  THR A   5      -4.077 -16.509  -2.853  1.00  0.00           H  
ATOM     62 HG21 THR A   5      -3.378 -18.564  -1.663  1.00  0.00           H  
ATOM     63 HG22 THR A   5      -2.248 -18.158  -2.971  1.00  0.00           H  
ATOM     64 HG23 THR A   5      -1.811 -17.824  -1.279  1.00  0.00           H  
ATOM     65  N   GLY A   6      -3.485 -14.069  -4.262  1.00  0.00           N  
ATOM     66  CA  GLY A   6      -4.548 -13.159  -4.680  1.00  0.00           C  
ATOM     67  C   GLY A   6      -4.292 -11.682  -4.471  1.00  0.00           C  
ATOM     68  O   GLY A   6      -3.982 -10.996  -5.484  1.00  0.00           O  
ATOM     69  H   GLY A   6      -3.290 -14.830  -4.880  1.00  0.00           H  
ATOM     70  HA2 GLY A   6      -4.719 -13.320  -5.748  1.00  0.00           H  
ATOM     71  HA3 GLY A   6      -5.469 -13.435  -4.163  1.00  0.00           H  
HETATM   72  N   ORN A   7      -4.619 -11.112  -3.321  1.00  0.00           N  
HETATM   73  CA  ORN A   7      -4.808  -9.678  -3.090  1.00  0.00           C  
HETATM   74  CB  ORN A   7      -3.651  -8.760  -3.586  1.00  0.00           C  
HETATM   75  CG  ORN A   7      -2.273  -9.180  -3.005  1.00  0.00           C  
HETATM   76  CD  ORN A   7      -1.120  -8.238  -3.444  1.00  0.00           C  
HETATM   77  NE  ORN A   7      -1.187  -6.904  -2.808  1.00  0.00           N  
HETATM   78  C   ORN A   7      -6.171  -9.268  -3.623  1.00  0.00           C  
HETATM   79  O   ORN A   7      -6.301  -8.182  -4.253  1.00  0.00           O  
HETATM   80  H   ORN A   7      -4.960 -11.712  -2.598  1.00  0.00           H  
HETATM   81  HA  ORN A   7      -4.860  -9.539  -2.004  1.00  0.00           H  
HETATM   82  HB2 ORN A   7      -3.604  -8.763  -4.675  1.00  0.00           H  
HETATM   83  HB3 ORN A   7      -3.869  -7.740  -3.260  1.00  0.00           H  
HETATM   84  HG2 ORN A   7      -2.035 -10.190  -3.348  1.00  0.00           H  
HETATM   85  HG3 ORN A   7      -2.323  -9.188  -1.916  1.00  0.00           H  
HETATM   86  HD2 ORN A   7      -1.135  -8.125  -4.531  1.00  0.00           H  
HETATM   87  HD3 ORN A   7      -0.172  -8.706  -3.164  1.00  0.00           H  
HETATM   88  HE1 ORN A   7      -1.193  -6.996  -1.792  1.00  0.00           H  
HETATM   89  HE2 ORN A   7      -2.024  -6.405  -3.104  1.00  0.00           H  
HETATM   90  HE3 ORN A   7      -0.370  -6.357  -3.080  1.00  0.00           H  
ATOM     91  N   ASP A   8      -7.223 -10.030  -3.363  1.00  0.00           N  
ATOM     92  CA  ASP A   8      -8.589  -9.715  -3.782  1.00  0.00           C  
ATOM     93  C   ASP A   8      -9.562 -10.613  -3.037  1.00  0.00           C  
ATOM     94  O   ASP A   8      -9.304 -11.847  -2.963  1.00  0.00           O  
ATOM     95  CB  ASP A   8      -8.773  -9.893  -5.316  1.00  0.00           C  
ATOM     96  CG  ASP A   8     -10.053  -9.244  -5.789  1.00  0.00           C  
ATOM     97  OD1 ASP A   8     -10.199  -7.845  -5.680  1.00  0.00           O  
ATOM     98  OD2 ASP A   8     -10.998  -9.908  -6.298  1.00  0.00           O  
ATOM     99  H   ASP A   8      -7.077 -10.869  -2.844  1.00  0.00           H  
ATOM    100  HA  ASP A   8      -8.789  -8.673  -3.514  1.00  0.00           H  
ATOM    101  HB2 ASP A   8      -7.944  -9.423  -5.848  1.00  0.00           H  
ATOM    102  HB3 ASP A   8      -8.774 -10.956  -5.564  1.00  0.00           H  
ATOM    103  HD2 ASP A   8     -10.947 -10.838  -6.403  1.00  0.00           H  
HETATM  104  N   DAL A   9     -10.650 -10.113  -2.471  1.00  0.00           N  
HETATM  105  CA  DAL A   9     -11.589 -10.889  -1.657  1.00  0.00           C  
HETATM  106  CB  DAL A   9     -10.971 -11.143  -0.255  1.00  0.00           C  
HETATM  107  C   DAL A   9     -12.037 -12.173  -2.335  1.00  0.00           C  
HETATM  108  O   DAL A   9     -12.110 -13.233  -1.653  1.00  0.00           O  
HETATM  109  H   DAL A   9     -10.806  -9.128  -2.531  1.00  0.00           H  
HETATM  110  HA  DAL A   9     -12.486 -10.275  -1.514  1.00  0.00           H  
HETATM  111  HB1 DAL A   9     -10.105 -11.802  -0.335  1.00  0.00           H  
HETATM  112  HB2 DAL A   9     -11.711 -11.604   0.401  1.00  0.00           H  
HETATM  113  HB3 DAL A   9     -10.655 -10.196   0.185  1.00  0.00           H  
ATOM    114  N   ASP A  10     -12.326 -12.188  -3.627  1.00  0.00           N  
ATOM    115  CA  ASP A  10     -12.699 -13.403  -4.348  1.00  0.00           C  
ATOM    116  C   ASP A  10     -11.936 -13.458  -5.662  1.00  0.00           C  
ATOM    117  O   ASP A  10     -12.540 -13.241  -6.750  1.00  0.00           O  
ATOM    118  CB  ASP A  10     -14.243 -13.458  -4.519  1.00  0.00           C  
ATOM    119  CG  ASP A  10     -14.689 -14.779  -5.096  1.00  0.00           C  
ATOM    120  OD1 ASP A  10     -14.484 -15.928  -4.395  1.00  0.00           O  
ATOM    121  OD2 ASP A  10     -15.254 -14.815  -6.223  1.00  0.00           O  
ATOM    122  H   ASP A  10     -12.323 -11.326  -4.131  1.00  0.00           H  
ATOM    123  HA  ASP A  10     -12.403 -14.277  -3.765  1.00  0.00           H  
ATOM    124  HB2 ASP A  10     -14.714 -13.338  -3.540  1.00  0.00           H  
ATOM    125  HB3 ASP A  10     -14.574 -12.640  -5.161  1.00  0.00           H  
ATOM    126  HD2 ASP A  10     -15.539 -15.630  -6.597  1.00  0.00           H  
ATOM    127  N   GLY A  11     -10.640 -13.728  -5.661  1.00  0.00           N  
ATOM    128  CA  GLY A  11      -9.842 -13.773  -6.880  1.00  0.00           C  
ATOM    129  C   GLY A  11      -8.475 -14.366  -6.622  1.00  0.00           C  
ATOM    130  O   GLY A  11      -7.622 -13.660  -6.016  1.00  0.00           O  
ATOM    131  H   GLY A  11     -10.174 -13.826  -4.786  1.00  0.00           H  
ATOM    132  HA2 GLY A  11     -10.361 -14.368  -7.635  1.00  0.00           H  
ATOM    133  HA3 GLY A  11      -9.716 -12.760  -7.268  1.00  0.00           H  
HETATM  134  N   DSN A  12      -8.167 -15.567  -7.078  1.00  0.00           N  
HETATM  135  CA  DSN A  12      -6.848 -16.184  -6.911  1.00  0.00           C  
HETATM  136  C   DSN A  12      -6.653 -16.770  -5.526  1.00  0.00           C  
HETATM  137  O   DSN A  12      -5.477 -16.787  -5.067  1.00  0.00           O  
HETATM  138  CB  DSN A  12      -6.643 -17.296  -7.979  1.00  0.00           C  
HETATM  139  OG  DSN A  12      -5.533 -17.867  -7.908  1.00  0.00           O  
HETATM  140  H   DSN A  12      -8.885 -16.106  -7.519  1.00  0.00           H  
HETATM  141  HA  DSN A  12      -6.085 -15.417  -7.077  1.00  0.00           H  
HETATM  142  HB2 DSN A  12      -7.372 -18.094  -7.819  1.00  0.00           H  
HETATM  143  HB3 DSN A  12      -6.798 -16.879  -8.977  1.00  0.00           H  
HETATM  144  HG  DSN A  12      -4.702 -17.149  -8.016  1.00  0.00           H  
HETATM  145  N   LME A  13      -7.673 -17.247  -4.828  1.00  0.00           N  
HETATM  146  CA  LME A  13      -7.596 -17.916  -3.525  1.00  0.00           C  
HETATM  147  CB  LME A  13      -7.247 -19.438  -3.656  1.00  0.00           C  
HETATM  148  C1  LME A  13      -5.791 -19.677  -4.123  1.00  0.00           C  
HETATM  149  CG  LME A  13      -8.243 -20.189  -4.593  1.00  0.00           C  
HETATM  150  CD  LME A  13      -9.677 -20.046  -4.143  1.00  0.00           C  
HETATM  151  OE1 LME A  13     -10.064 -20.543  -2.936  1.00  0.00           O  
HETATM  152  OE2 LME A  13     -10.510 -19.449  -4.880  1.00  0.00           O  
HETATM  153  C   LME A  13      -6.794 -17.195  -2.449  1.00  0.00           C  
HETATM  154  O   LME A  13      -6.528 -17.838  -1.395  1.00  0.00           O  
HETATM  155  H   LME A  13      -8.573 -17.234  -5.260  1.00  0.00           H  
HETATM  156  HA  LME A  13      -8.618 -17.889  -3.131  1.00  0.00           H  
HETATM  157  HB  LME A  13      -7.342 -19.887  -2.661  1.00  0.00           H  
HETATM  158  H11 LME A  13      -5.669 -19.399  -5.174  1.00  0.00           H  
HETATM  159  H12 LME A  13      -5.085 -19.146  -3.514  1.00  0.00           H  
HETATM  160  H13 LME A  13      -5.565 -20.764  -4.049  1.00  0.00           H  
HETATM  161  HG2 LME A  13      -7.996 -21.254  -4.601  1.00  0.00           H  
HETATM  162  HG3 LME A  13      -8.146 -19.811  -5.613  1.00  0.00           H  
HETATM  163  HE2 LME A  13     -11.406 -19.343  -4.614  1.00  0.00           H  
HETATM  164  C   KYN A  14      -5.055 -15.732  -0.494  1.00  0.00           C  
HETATM  165  N   KYN A  14      -6.551 -15.894  -2.516  1.00  0.00           N  
HETATM  166  C1  KYN A  14      -8.211 -15.191   0.053  1.00  0.00           C  
HETATM  167  N1  KYN A  14     -10.825 -16.153  -0.382  1.00  0.00           N  
HETATM  168  O2  KYN A  14      -7.950 -16.352   0.369  1.00  0.00           O  
HETATM  169  CA  KYN A  14      -6.046 -15.056  -1.427  1.00  0.00           C  
HETATM  170  CB  KYN A  14      -7.215 -14.327  -0.690  1.00  0.00           C  
HETATM  171  CG  KYN A  14     -10.696 -15.135   0.370  1.00  0.00           C  
HETATM  172  CZ  KYN A  14     -10.447 -12.876   2.024  1.00  0.00           C  
HETATM  173  CD1 KYN A  14     -11.824 -14.542   0.953  1.00  0.00           C  
HETATM  174  CD2 KYN A  14      -9.429 -14.584   0.623  1.00  0.00           C  
HETATM  175  CE1 KYN A  14     -11.706 -13.419   1.772  1.00  0.00           C  
HETATM  176  CE2 KYN A  14      -9.317 -13.461   1.452  1.00  0.00           C  
HETATM  177  O   KYN A  14      -5.242 -15.681   0.723  1.00  0.00           O  
HETATM  178  H   KYN A  14      -6.867 -15.400  -3.322  1.00  0.00           H  
HETATM  179  HN1 KYN A  14     -11.716 -16.558  -0.569  1.00  0.00           H  
HETATM  180 HN1A KYN A  14      -9.971 -16.579  -0.818  1.00  0.00           H  
HETATM  181  HA  KYN A  14      -5.492 -14.241  -1.899  1.00  0.00           H  
HETATM  182  HB  KYN A  14      -7.773 -13.755  -1.437  1.00  0.00           H  
HETATM  183  HBA KYN A  14      -6.781 -13.613   0.014  1.00  0.00           H  
HETATM  184  HZ  KYN A  14     -10.344 -11.995   2.681  1.00  0.00           H  
HETATM  185  HD1 KYN A  14     -12.833 -14.951   0.771  1.00  0.00           H  
HETATM  186  HE1 KYN A  14     -12.604 -12.962   2.223  1.00  0.00           H  
HETATM  187  HE2 KYN A  14      -8.331 -13.027   1.688  1.00  0.00           H  
TER     188      KYN A  14                                                      
HETATM  189  C1  DKA A   1       1.495 -10.401   5.364  1.00  0.00           C  
HETATM  190  O1  DKA A   1       0.952 -10.983   6.344  1.00  0.00           O  
HETATM  191  C2  DKA A   1       2.957 -10.031   5.519  1.00  0.00           C  
HETATM  192  C3  DKA A   1       3.519  -9.081   4.427  1.00  0.00           C  
HETATM  193  C4  DKA A   1       4.962  -8.592   4.728  1.00  0.00           C  
HETATM  194  C5  DKA A   1       6.021  -9.721   4.607  1.00  0.00           C  
HETATM  195  C6  DKA A   1       7.457  -9.167   4.813  1.00  0.00           C  
HETATM  196  C7  DKA A   1       8.517 -10.249   4.681  1.00  0.00           C  
HETATM  197  C8  DKA A   1       9.976  -9.770   4.775  1.00  0.00           C  
HETATM  198  C9  DKA A   1      10.351  -9.272   6.197  1.00  0.00           C  
HETATM  199  C10 DKA A   1      11.838  -8.848   6.271  1.00  0.00           C  
HETATM  200  H21 DKA A   1       3.538 -10.956   5.526  1.00  0.00           H  
HETATM  201  H22 DKA A   1       3.069  -9.546   6.493  1.00  0.00           H  
HETATM  202  H31 DKA A   1       2.880  -8.197   4.364  1.00  0.00           H  
HETATM  203  H32 DKA A   1       3.508  -9.587   3.459  1.00  0.00           H  
HETATM  204  H41 DKA A   1       4.997  -8.163   5.732  1.00  0.00           H  
HETATM  205  H42 DKA A   1       5.208  -7.807   4.010  1.00  0.00           H  
HETATM  206  H51 DKA A   1       5.826 -10.487   5.361  1.00  0.00           H  
HETATM  207  H52 DKA A   1       5.471  -9.911   3.533  1.00  0.00           H  
HETATM  208  H61 DKA A   1       7.522  -8.719   5.806  1.00  0.00           H  
HETATM  209  H62 DKA A   1       7.656  -8.398   4.063  1.00  0.00           H  
HETATM  210  H71 DKA A   1       8.352 -11.044   5.459  1.00  0.00           H  
HETATM  211  H72 DKA A   1       8.393 -10.777   3.708  1.00  0.00           H  
HETATM  212  H81 DKA A   1      10.646 -10.589   4.503  1.00  0.00           H  
HETATM  213  H82 DKA A   1      10.116  -8.960   4.056  1.00  0.00           H  
HETATM  214  H91 DKA A   1      10.177 -10.072   6.920  1.00  0.00           H  
HETATM  215  H92 DKA A   1       9.731  -8.414   6.464  1.00  0.00           H  
HETATM  216 H101 DKA A   1      12.482  -9.696   6.032  1.00  0.00           H  
HETATM  217 H102 DKA A   1      12.068  -8.503   7.281  1.00  0.00           H  
HETATM  218 H103 DKA A   1      12.032  -8.038   5.567  1.00  0.00           H  
CONECT    1  189                                                                
CONECT    3   25                                                                
CONECT   25    3   26   33                                                      
CONECT   26   25   27   29   34                                                 
CONECT   27   26   28   39                                                      
CONECT   28   27                                                                
CONECT   29   26   30   35   36                                                 
CONECT   30   29   31   32                                                      
CONECT   31   30                                                                
CONECT   32   30   37   38                                                      
CONECT   33   25                                                                
CONECT   34   26                                                                
CONECT   35   29                                                                
CONECT   36   29                                                                
CONECT   37   32                                                                
CONECT   38   32                                                                
CONECT   39   27                                                                
CONECT   57  164                                                                
CONECT   67   72                                                                
CONECT   72   67   73   80                                                      
CONECT   73   72   74   78   81                                                 
CONECT   74   73   75   82   83                                                 
CONECT   75   74   76   84   85                                                 
CONECT   76   75   77   86   87                                                 
CONECT   77   76   88   89                                                      
CONECT   78   73   79   91                                                      
CONECT   79   78                                                                
CONECT   80   72                                                                
CONECT   81   73                                                                
CONECT   82   74                                                                
CONECT   83   74                                                                
CONECT   84   75                                                                
CONECT   85   75                                                                
CONECT   86   76                                                                
CONECT   87   76                                                                
CONECT   88   77                                                                
CONECT   89   77                                                                
CONECT   91   78                                                                
CONECT   93  104                                                                
CONECT  104   93  105  109                                                      
CONECT  105  104  106  107  110                                                 
CONECT  106  105  111  112  113                                                 
CONECT  107  105  108  114                                                      
CONECT  108  107                                                                
CONECT  109  104                                                                
CONECT  110  105                                                                
CONECT  111  106                                                                
CONECT  112  106                                                                
CONECT  113  106                                                                
CONECT  114  107                                                                
CONECT  129  134                                                                
CONECT  134  129  135  140                                                      
CONECT  135  134  136  138  141                                                 
CONECT  136  135  137  145                                                      
CONECT  137  136                                                                
CONECT  138  135  139  142  143                                                 
CONECT  139  138  144                                                           
CONECT  140  134                                                                
CONECT  141  135                                                                
CONECT  142  138                                                                
CONECT  143  138                                                                
CONECT  144  139                                                                
CONECT  145  136  146  155                                                      
CONECT  146  145  147  153  156                                                 
CONECT  147  146  148  149  157                                                 
CONECT  148  147  158  159  160                                                 
CONECT  149  147  150  161  162                                                 
CONECT  150  149  151  152                                                      
CONECT  151  150                                                                
CONECT  152  150  163                                                           
CONECT  153  146  154  165                                                      
CONECT  154  153                                                                
CONECT  155  145                                                                
CONECT  156  146                                                                
CONECT  157  147                                                                
CONECT  158  148                                                                
CONECT  159  148                                                                
CONECT  160  148                                                                
CONECT  161  149                                                                
CONECT  162  149                                                                
CONECT  163  152                                                                
CONECT  164   57  169  177                                                      
CONECT  165  153  169  178                                                      
CONECT  166  168  170  174                                                      
CONECT  167  171  179  180                                                      
CONECT  168  166                                                                
CONECT  169  164  165  170  181                                                 
CONECT  170  166  169  182  183                                                 
CONECT  171  167  173  174                                                      
CONECT  172  175  176  184                                                      
CONECT  173  171  175  185                                                      
CONECT  174  166  171  176                                                      
CONECT  175  172  173  186                                                      
CONECT  176  172  174  187                                                      
CONECT  177  164                                                                
CONECT  178  165                                                                
CONECT  179  167                                                                
CONECT  180  167                                                                
CONECT  181  169                                                                
CONECT  182  170                                                                
CONECT  183  170                                                                
CONECT  184  172                                                                
CONECT  185  173                                                                
CONECT  186  175                                                                
CONECT  187  176                                                                
CONECT  189    1  190  191                                                      
CONECT  190  189                                                                
CONECT  191  189  192  200  201                                                 
CONECT  192  191  193  202  203                                                 
CONECT  193  192  194  204  205                                                 
CONECT  194  193  195  206  207                                                 
CONECT  195  194  196  208  209                                                 
CONECT  196  195  197  210  211                                                 
CONECT  197  196  198  212  213                                                 
CONECT  198  197  199  214  215                                                 
CONECT  199  198  216  217  218                                                 
CONECT  200  191                                                                
CONECT  201  191                                                                
CONECT  202  192                                                                
CONECT  203  192                                                                
CONECT  204  193                                                                
CONECT  205  193                                                                
CONECT  206  194                                                                
CONECT  207  194                                                                
CONECT  208  195                                                                
CONECT  209  195                                                                
CONECT  210  196                                                                
CONECT  211  196                                                                
CONECT  212  197                                                                
CONECT  213  197                                                                
CONECT  214  198                                                                
CONECT  215  198                                                                
CONECT  216  199                                                                
CONECT  217  199                                                                
CONECT  218  199                                                                
MASTER      161    0    7    0    0    0    0    6  115    1  135    1          
END