HEADER    DE NOVO PROTEIN                         23-SEP-19   6UF8              
TITLE     S2 SYMMETRIC PEPTIDE DESIGN NUMBER 6, LONDON BRIDGE                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: S2-6, LONDON BRIDGE;                                       
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES;                                                     
COMPND   5 OTHER_DETAILS: THE ASYMMETRIC UNIT CONTAINS HALF OF THE MOLECULE. THE
COMPND   6 SECOND HALF IS GENERATED BY A CRYSTALLOGRAPHIC SYMMETRY OPERATOR.    
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;                            
SOURCE   4 ORGANISM_TAXID: 32630;                                               
SOURCE   5 OTHER_DETAILS: AB INITIO DESIGN                                      
KEYWDS    CYCLIC PEPTIDE, CENTROSYMMETRIC MACROCYCLE, L- AND D-AMINO ACIDS, DE  
KEYWDS   2 NOVO PROTEIN                                                         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    V.K.MULLIGAN,C.S.KANG,I.ANTSELOVICH,M.R.SAWAYA,T.O.YEATES,D.BAKER     
REVDAT   1   02-DEC-20 6UF8    0                                                
JRNL        AUTH   V.K.MULLIGAN,C.S.KANG,M.R.SAWAYA,S.RETTIE,X.LI,              
JRNL        AUTH 2 I.ANTSELOVICH,T.W.CRAVEN,A.M.WATKINS,J.W.LABONTE,F.DIMAIO,   
JRNL        AUTH 3 T.O.YEATES,D.BAKER                                           
JRNL        TITL   COMPUTATIONAL DESIGN OF MIXED CHIRALITY PEPTIDE MACROCYCLES  
JRNL        TITL 2 WITH INTERNAL SYMMETRY.                                      
JRNL        REF    PROTEIN SCI.                  V.  29  2433 2020              
JRNL        REFN                   ESSN 1469-896X                               
JRNL        PMID   33058266                                                     
JRNL        DOI    10.1002/PRO.3974                                             
REMARK   2                                                                      
REMARK   2 RESOLUTION.    0.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.16-3549                                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 0.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 16.36                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.370                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 10290                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.146                           
REMARK   3   R VALUE            (WORKING SET) : 0.146                           
REMARK   3   FREE R VALUE                     : 0.148                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.900                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1019                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 16.3600 -  1.5300    0.98     1360   154  0.1750 0.1744        
REMARK   3     2  1.5300 -  1.2100    0.99     1363   137  0.1121 0.1281        
REMARK   3     3  1.2100 -  1.0600    0.99     1386   154  0.0951 0.0986        
REMARK   3     4  1.0600 -  0.9600    0.99     1379   153  0.1062 0.0908        
REMARK   3     5  0.9600 -  0.9000    1.00     1369   153  0.1313 0.1327        
REMARK   3     6  0.9000 -  0.8400    0.98     1340   149  0.1592 0.1596        
REMARK   3     7  0.8400 -  0.8000    0.78     1074   119  0.2833 0.3138        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.059            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 11.265           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 9.92                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 15.27                          
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  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.008             63                                  
REMARK   3   ANGLE     :  1.413             85                                  
REMARK   3   CHIRALITY :  0.067              8                                  
REMARK   3   PLANARITY :  0.020             11                                  
REMARK   3   DIHEDRAL  : 28.527             29                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6UF8 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-SEP-19.                  
REMARK 100 THE DEPOSITION ID IS D_1000244518.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 25-OCT-17                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 4.2                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 24-ID-C                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.8856                             
REMARK 200  MONOCHROMATOR                  : SI (111)                           
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M-F               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS 20170923                       
REMARK 200  DATA SCALING SOFTWARE          : XSCALE 20170923                    
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 10306                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 0.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 18.930                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.1                               
REMARK 200  DATA REDUNDANCY                : 5.695                              
REMARK 200  R MERGE                    (I) : 0.05600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 18.8800                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 0.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 0.82                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 60.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.21                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.28000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.540                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: AB INITIO PHASING            
REMARK 200 SOFTWARE USED: SHELXD                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 34.69                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.88                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M PHOSPHATE/CITRATE PH 4.2, 40%      
REMARK 280  (V/V) PEG 300, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: H -3                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z                                                
REMARK 290       3555   -X+Y,-X,Z                                               
REMARK 290       4555   -X,-Y,-Z                                                
REMARK 290       5555   Y,-X+Y,-Z                                               
REMARK 290       6555   X-Y,X,-Z                                                
REMARK 290       7555   X+2/3,Y+1/3,Z+1/3                                       
REMARK 290       8555   -Y+2/3,X-Y+1/3,Z+1/3                                    
REMARK 290       9555   -X+Y+2/3,-X+1/3,Z+1/3                                   
REMARK 290      10555   -X+2/3,-Y+1/3,-Z+1/3                                    
REMARK 290      11555   Y+2/3,-X+Y+1/3,-Z+1/3                                   
REMARK 290      12555   X-Y+2/3,X+1/3,-Z+1/3                                    
REMARK 290      13555   X+1/3,Y+2/3,Z+2/3                                       
REMARK 290      14555   -Y+1/3,X-Y+2/3,Z+2/3                                    
REMARK 290      15555   -X+Y+1/3,-X+2/3,Z+2/3                                   
REMARK 290      16555   -X+1/3,-Y+2/3,-Z+2/3                                    
REMARK 290      17555   Y+1/3,-X+Y+2/3,-Z+2/3                                   
REMARK 290      18555   X-Y+1/3,X+2/3,-Z+2/3                                    
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   7  1.000000  0.000000  0.000000       16.36000            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000        9.44545            
REMARK 290   SMTRY3   7  0.000000  0.000000  1.000000        8.48000            
REMARK 290   SMTRY1   8 -0.500000 -0.866025  0.000000       16.36000            
REMARK 290   SMTRY2   8  0.866025 -0.500000  0.000000        9.44545            
REMARK 290   SMTRY3   8  0.000000  0.000000  1.000000        8.48000            
REMARK 290   SMTRY1   9 -0.500000  0.866025  0.000000       16.36000            
REMARK 290   SMTRY2   9 -0.866025 -0.500000  0.000000        9.44545            
REMARK 290   SMTRY3   9  0.000000  0.000000  1.000000        8.48000            
REMARK 290   SMTRY1  10 -1.000000  0.000000  0.000000       16.36000            
REMARK 290   SMTRY2  10  0.000000 -1.000000  0.000000        9.44545            
REMARK 290   SMTRY3  10  0.000000  0.000000 -1.000000        8.48000            
REMARK 290   SMTRY1  11  0.500000  0.866025  0.000000       16.36000            
REMARK 290   SMTRY2  11 -0.866025  0.500000  0.000000        9.44545            
REMARK 290   SMTRY3  11  0.000000  0.000000 -1.000000        8.48000            
REMARK 290   SMTRY1  12  0.500000 -0.866025  0.000000       16.36000            
REMARK 290   SMTRY2  12  0.866025  0.500000  0.000000        9.44545            
REMARK 290   SMTRY3  12  0.000000  0.000000 -1.000000        8.48000            
REMARK 290   SMTRY1  13  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  13  0.000000  1.000000  0.000000       18.89090            
REMARK 290   SMTRY3  13  0.000000  0.000000  1.000000       16.96000            
REMARK 290   SMTRY1  14 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  14  0.866025 -0.500000  0.000000       18.89090            
REMARK 290   SMTRY3  14  0.000000  0.000000  1.000000       16.96000            
REMARK 290   SMTRY1  15 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  15 -0.866025 -0.500000  0.000000       18.89090            
REMARK 290   SMTRY3  15  0.000000  0.000000  1.000000       16.96000            
REMARK 290   SMTRY1  16 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  16  0.000000 -1.000000  0.000000       18.89090            
REMARK 290   SMTRY3  16  0.000000  0.000000 -1.000000       16.96000            
REMARK 290   SMTRY1  17  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  17 -0.866025  0.500000  0.000000       18.89090            
REMARK 290   SMTRY3  17  0.000000  0.000000 -1.000000       16.96000            
REMARK 290   SMTRY1  18  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  18  0.866025  0.500000  0.000000       18.89090            
REMARK 290   SMTRY3  18  0.000000  0.000000 -1.000000       16.96000            
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       16.36000            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000        9.44545            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000        8.48000            
REMARK 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A 112  LIES ON A SPECIAL POSITION.                          
REMARK 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400 THE ASYMMETRIC UNIT CONTAINS HALF OF THE MOLECULE. THE SECOND HALF   
REMARK 400 IS GENERATED BY A CRYSTALLOGRAPHIC SYMMETRY OPERATOR.                
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     ALA A     7                                                      
REMARK 465     DSG A     8                                                      
REMARK 465     LYS A     9                                                      
REMARK 465     HIS A    10                                                      
REMARK 465     DPR A    11                                                      
REMARK 465     GLU A    12                                                      
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 112        DISTANCE =  5.82 ANGSTROMS                       
DBREF  6UF8 A    1    12  PDB    6UF8     6UF8             1     12             
SEQRES   1 A   12  DAL ASN DLY DHI PRO DGL ALA DSG LYS HIS DPR GLU              
HET    DAL  A   1      10                                                       
HET    DLY  A   3      40                                                       
HET    DHI  A   4      18                                                       
HET    DGL  A   6      26                                                       
HETNAM     DAL D-ALANINE                                                        
HETNAM     DLY D-LYSINE                                                         
HETNAM     DHI D-HISTIDINE                                                      
HETNAM     DGL D-GLUTAMIC ACID                                                  
FORMUL   1  DAL    C3 H7 N O2                                                   
FORMUL   1  DLY    C6 H14 N2 O2                                                 
FORMUL   1  DHI    C6 H10 N3 O2 1+                                              
FORMUL   1  DGL    C5 H9 N O4                                                   
FORMUL   2  HOH   *12(H2 O)                                                     
LINK         C   DAL A   1                 N   ASN A   2     1555   1555  1.34  
LINK         N   DAL A   1                 C   DGL A   6     1555  10555  1.34  
LINK         C   ASN A   2                 N   DLY A   3     1555   1555  1.33  
LINK         C   DLY A   3                 N   DHI A   4     1555   1555  1.34  
LINK         C   DHI A   4                 N   PRO A   5     1555   1555  1.35  
LINK         C   PRO A   5                 N   DGL A   6     1555   1555  1.34  
CRYST1   32.720   32.720   25.440  90.00  90.00 120.00 H -3         18          
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      0.030562  0.017645  0.000000        0.00000                         
SCALE2      0.000000  0.035290  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.039308        0.00000                         
HETATM    1  N   DAL A   1       9.484   3.355   4.557  1.00  6.11           N  
HETATM    2  CA  DAL A   1       8.163   2.742   4.600  1.00  6.13           C  
HETATM    3  CB  DAL A   1       7.549   2.920   5.973  1.00  6.88           C  
HETATM    4  C   DAL A   1       8.267   1.262   4.255  1.00  6.35           C  
HETATM    5  O   DAL A   1       9.297   0.621   4.450  1.00  8.42           O  
HETATM    6  H1  DAL A   1       9.634   3.748   5.375  1.00  6.47           H  
HETATM    7  HA  DAL A   1       7.587   3.184   3.933  1.00  6.30           H  
HETATM    8  HB1 DAL A   1       8.174   2.622   6.652  1.00 10.63           H  
HETATM    9  HB2 DAL A   1       7.342   3.858   6.117  1.00  9.82           H  
HETATM   10  HB3 DAL A   1       6.732   2.397   6.035  1.00  8.30           H  
ATOM     11  N   ASN A   2       7.144   0.728   3.766  1.00  6.28           N  
ATOM     12  CA  ASN A   2       7.064  -0.669   3.375  1.00  6.60           C  
ATOM     13  C   ASN A   2       7.226  -0.749   1.850  1.00  6.09           C  
ATOM     14  O   ASN A   2       6.264  -0.965   1.122  1.00  6.39           O  
ATOM     15  CB  ASN A   2       5.741  -1.276   3.831  1.00  7.94           C  
ATOM     16  CG  ASN A   2       5.650  -2.744   3.487  1.00  8.73           C  
ATOM     17  OD1 ASN A   2       6.670  -3.422   3.340  1.00 10.07           O  
ATOM     18  ND2 ASN A   2       4.438  -3.237   3.317  1.00 11.75           N  
ATOM     19  H   ASN A   2       6.322   1.307   3.666  1.00  8.31           H  
ATOM     20  HA  ASN A   2       7.798  -1.167   3.806  1.00  7.10           H  
ATOM     21  HB2 ASN A   2       5.656  -1.165   4.800  1.00  8.82           H  
ATOM     22  HB3 ASN A   2       5.004  -0.796   3.402  1.00  8.99           H  
ATOM     23 HD21 ASN A   2       4.334  -4.048   2.980  1.00 57.24           H  
ATOM     24 HD22 ASN A   2       3.728  -2.760   3.543  1.00  7.20           H  
HETATM   25  N   DLY A   3       8.443  -0.481   1.381  1.00  6.67           N  
HETATM   26  CA ADLY A   3       8.685  -0.317  -0.050  0.50  7.09           C  
HETATM   27  CA BDLY A   3       8.703  -0.304  -0.038  0.50  7.65           C  
HETATM   28  C   DLY A   3       7.913   0.876  -0.613  1.00  5.87           C  
HETATM   29  O   DLY A   3       7.422   0.826  -1.749  1.00  6.13           O  
HETATM   30  CB ADLY A   3      10.173  -0.086  -0.331  0.50 10.23           C  
HETATM   31  CB BDLY A   3      10.209  -0.070  -0.169  0.50  9.93           C  
HETATM   32  CG ADLY A   3      11.045  -1.333  -0.310  0.50 13.45           C  
HETATM   33  CG BDLY A   3      10.709   0.252  -1.560  0.50 12.30           C  
HETATM   34  CD ADLY A   3      12.465  -1.086  -0.779  0.50 17.85           C  
HETATM   35  CD BDLY A   3      12.196   0.514  -1.599  0.50 15.12           C  
HETATM   36  CE ADLY A   3      13.323  -2.333  -0.757  0.50 23.07           C  
HETATM   37  CE BDLY A   3      13.026  -0.706  -1.262  0.50 17.99           C  
HETATM   38  NZ ADLY A   3      14.760  -2.013  -0.926  0.50 37.20           N  
HETATM   39  NZ BDLY A   3      14.460  -0.363  -1.122  0.50 26.34           N  
HETATM   40  H   DLY A   3       9.215  -0.395   2.027  1.00 15.27           H  
HETATM   41  HA ADLY A   3       8.394  -1.133  -0.513  0.50  6.37           H  
HETATM   42  HA BDLY A   3       8.456  -1.127  -0.516  0.50 46.77           H  
HETATM   43  HB2ADLY A   3      10.519   0.544   0.335  0.50 17.65           H  
HETATM   44  HB2BDLY A   3      10.673  -0.873   0.148  0.50 34.02           H  
HETATM   45  HB3ADLY A   3      10.260   0.335  -1.211  0.50  5.60           H  
HETATM   46  HB3BDLY A   3      10.457   0.669   0.425  0.50 14.11           H  
HETATM   47  HG2ADLY A   3      10.635  -2.011  -0.884  0.50 54.27           H  
HETATM   48  HG2BDLY A   3      10.235   1.041  -1.896  0.50 48.18           H  
HETATM   49  HG3ADLY A   3      11.068  -1.688   0.604  0.50 10.67           H  
HETATM   50  HG3BDLY A   3      10.499  -0.500  -2.151  0.50 27.82           H  
HETATM   51  HD2ADLY A   3      12.879  -0.406  -0.206  0.50 16.47           H  
HETATM   52  HD2BDLY A   3      12.411   1.229  -0.962  0.50 17.43           H  
HETATM   53  HD3ADLY A   3      12.442  -0.734  -1.695  0.50 81.81           H  
HETATM   54  HD3BDLY A   3      12.442   0.826  -2.496  0.50 68.16           H  
HETATM   55  HE2ADLY A   3      13.046  -2.933  -1.476  0.50 19.33           H  
HETATM   56  HE2BDLY A   3      12.926  -1.375  -1.966  0.50 70.94           H  
HETATM   57  HE3ADLY A   3      13.199  -2.800   0.091  0.50 73.44           H  
HETATM   58  HE3BDLY A   3      12.709  -1.097  -0.426  0.50 52.35           H  
HETATM   59  HZ1ADLY A   3      15.239  -2.381  -0.248  0.50110.91           H  
HETATM   60  HZ1BDLY A   3      14.718  -0.463  -0.258  0.50111.28           H  
HETATM   61  HZ2ADLY A   3      15.059  -2.346  -1.715  0.50 26.93           H  
HETATM   62  HZ2BDLY A   3      14.960  -0.909  -1.646  0.50 51.28           H  
HETATM   63  HZ3ADLY A   3      14.878  -1.114  -0.919  0.50 89.99           H  
HETATM   64  HZ3BDLY A   3      14.597   0.497  -1.375  0.50  6.14           H  
HETATM   65  N   DHI A   4       7.846   1.965   0.170  1.00  5.63           N  
HETATM   66  CA  DHI A   4       7.261   3.223  -0.275  1.00  5.70           C  
HETATM   67  C   DHI A   4       6.252   3.729   0.752  1.00  5.41           C  
HETATM   68  O   DHI A   4       6.454   4.776   1.379  1.00  5.91           O  
HETATM   69  CB  DHI A   4       8.328   4.292  -0.506  1.00  7.10           C  
HETATM   70  CG  DHI A   4       9.371   3.895  -1.492  1.00  8.59           C  
HETATM   71  ND1 DHI A   4       9.094   3.540  -2.790  1.00 12.61           N  
HETATM   72  CD2 DHI A   4      10.706   3.798  -1.347  1.00 13.25           C  
HETATM   73  CE1 DHI A   4      10.230   3.414  -3.447  1.00 17.56           C  
HETATM   74  NE2 DHI A   4      11.221   3.438  -2.561  1.00 16.94           N  
HETATM   75  H   DHI A   4       8.221   1.919   1.106  1.00  7.35           H  
HETATM   76  HA  DHI A   4       6.788   3.064  -1.121  1.00  6.54           H  
HETATM   77  HB2 DHI A   4       8.765   4.495   0.351  1.00 79.86           H  
HETATM   78  HB3 DHI A   4       7.891   5.114  -0.821  1.00  7.60           H  
HETATM   79  HD1 DHI A   4       8.300   3.406  -3.121  1.00123.08           H  
HETATM   80  HD2 DHI A   4      11.195   3.941  -0.558  1.00 71.21           H  
HETATM   81  HE1 DHI A   4      10.323   3.346  -4.378  1.00102.87           H  
HETATM   82  HE2 DHI A   4      12.060   3.250  -2.728  1.00 43.74           H  
ATOM     83  N   PRO A   5       5.128   3.018   0.957  1.00  5.42           N  
ATOM     84  CA  PRO A   5       4.071   3.588   1.790  1.00  5.53           C  
ATOM     85  C   PRO A   5       4.558   3.809   3.223  1.00  5.87           C  
ATOM     86  O   PRO A   5       5.074   2.889   3.862  1.00  6.71           O  
ATOM     87  CB  PRO A   5       2.951   2.548   1.696  1.00  6.01           C  
ATOM     88  CG  PRO A   5       3.158   1.950   0.304  1.00  6.20           C  
ATOM     89  CD  PRO A   5       4.665   1.837   0.200  1.00  6.14           C  
ATOM     90  HA  PRO A   5       3.764   4.441   1.394  1.00  5.64           H  
ATOM     91  HB2 PRO A   5       3.043   1.863   2.392  1.00  6.33           H  
ATOM     92  HB3 PRO A   5       2.068   2.969   1.773  1.00  6.86           H  
ATOM     93  HG2 PRO A   5       2.733   1.071   0.230  1.00  7.39           H  
ATOM     94  HG3 PRO A   5       2.800   2.540  -0.391  1.00  6.52           H  
ATOM     95  HD2 PRO A   5       4.986   1.011   0.606  1.00  6.84           H  
ATOM     96  HD3 PRO A   5       4.958   1.873  -0.729  1.00  5.58           H  
HETATM   97  N   DGL A   6       4.364   5.043   3.710  1.00  6.09           N  
HETATM   98  CA ADGL A   6       4.810   5.360   5.069  0.60  7.30           C  
HETATM   99  CA BDGL A   6       4.746   5.502   5.047  0.40  6.68           C  
HETATM  100  C   DGL A   6       6.177   6.064   5.065  1.00  6.38           C  
HETATM  101  O   DGL A   6       6.629   6.529   6.133  1.00  6.98           O  
HETATM  102  CB ADGL A   6       3.761   6.182   5.812  0.60  8.87           C  
HETATM  103  CB BDGL A   6       3.806   6.618   5.525  0.40  8.40           C  
HETATM  104  CG ADGL A   6       3.566   7.567   5.230  0.60 11.56           C  
HETATM  105  CG BDGL A   6       2.454   6.115   5.992  0.40 11.11           C  
HETATM  106  CD ADGL A   6       2.835   8.512   6.167  0.60 16.28           C  
HETATM  107  CD BDGL A   6       1.388   7.186   6.176  0.40 13.90           C  
HETATM  108  OE1ADGL A   6       3.129   9.725   6.138  0.60 18.29           O  
HETATM  109  OE1BDGL A   6       1.641   8.357   5.804  0.40 14.30           O  
HETATM  110  OE2ADGL A   6       1.991   8.030   6.953  0.60 21.41           O  
HETATM  111  OE2BDGL A   6       0.295   6.844   6.674  0.40 17.33           O  
HETATM  112  H   DGL A   6       3.919   5.733   3.124  1.00  8.06           H  
HETATM  113  HA ADGL A   6       4.917   4.509   5.553  0.60 80.59           H  
HETATM  114  HA BDGL A   6       4.691   4.742   5.672  0.40 31.21           H  
HETATM  115  HB2ADGL A   6       4.033   6.264   6.750  0.60 10.19           H  
HETATM  116  HB2BDGL A   6       3.674   7.253   4.790  0.40 13.05           H  
HETATM  117  HB3ADGL A   6       2.908   5.701   5.785  0.60 11.87           H  
HETATM  118  HB3BDGL A   6       4.235   7.098   6.263  0.40 14.96           H  
HETATM  119  HG2ADGL A   6       3.054   7.496   4.396  0.60 21.50           H  
HETATM  120  HG2BDGL A   6       2.570   5.648   6.847  0.40 15.37           H  
HETATM  121  HG3ADGL A   6       4.439   7.956   5.013  0.60 17.47           H  
HETATM  122  HG3BDGL A   6       2.122   5.461   5.344  0.40 35.79           H  
TER     123      DGL A   6                                                      
HETATM  124  O   HOH A 101       5.503  10.464   5.444  1.00 19.58           O  
HETATM  125  O   HOH A 102       3.318   1.347   5.208  1.00 40.91           O  
HETATM  126  O   HOH A 103      15.474  -1.632   1.737  1.00 46.43           O  
HETATM  127  O   HOH A 104       1.971  -2.656   5.012  1.00 41.66           O  
HETATM  128  O   HOH A 105      14.692   0.157  -4.173  1.00 35.47           O  
HETATM  129  O   HOH A 106       2.251  -0.938   3.130  1.00 15.67           O  
HETATM  130  O  AHOH A 107      14.233   3.693  -3.935  0.60 45.34           O  
HETATM  131  O  BHOH A 107      15.789   2.729  -4.640  0.40 34.55           O  
HETATM  132  O   HOH A 108       3.777  -1.863   6.905  1.00 52.35           O  
HETATM  133  O   HOH A 109      12.095   6.128   0.507  1.00 30.83           O  
HETATM  134  O   HOH A 110      14.410  -3.796   3.039  1.00 60.41           O  
HETATM  135  O   HOH A 111      11.378  -4.669   0.824  1.00 48.73           O  
HETATM  136  O   HOH A 112      -0.009   0.006   1.430  0.33 13.02           O  
CONECT    1    2                                                                
CONECT    2    1    3    4    7                                                 
CONECT    3    2    8    9   10                                                 
CONECT    4    2    5   11                                                      
CONECT    5    4                                                                
CONECT    7    2                                                                
CONECT    8    3                                                                
CONECT    9    3                                                                
CONECT   10    3                                                                
CONECT   11    4                                                                
CONECT   13   25                                                                
CONECT   25   13   26   27   40                                                 
CONECT   26   25   28   30   41                                                 
CONECT   27   25   28   31   42                                                 
CONECT   28   26   27   29   65                                                 
CONECT   29   28                                                                
CONECT   30   26   32   43   45                                                 
CONECT   31   27   33   44   46                                                 
CONECT   32   30   34   47   49                                                 
CONECT   33   31   35   48   50                                                 
CONECT   34   32   36   51   53                                                 
CONECT   35   33   37   52   54                                                 
CONECT   36   34   38   55   57                                                 
CONECT   37   35   39   56   58                                                 
CONECT   38   36   59   61                                                      
CONECT   39   37   60   62                                                      
CONECT   40   25                                                                
CONECT   41   26                                                                
CONECT   42   27                                                                
CONECT   43   30                                                                
CONECT   44   31                                                                
CONECT   45   30                                                                
CONECT   46   31                                                                
CONECT   47   32                                                                
CONECT   48   33                                                                
CONECT   49   32                                                                
CONECT   50   33                                                                
CONECT   51   34                                                                
CONECT   52   35                                                                
CONECT   53   34                                                                
CONECT   54   35                                                                
CONECT   55   36                                                                
CONECT   56   37                                                                
CONECT   57   36                                                                
CONECT   58   37                                                                
CONECT   59   38                                                                
CONECT   60   39                                                                
CONECT   61   38                                                                
CONECT   62   39                                                                
CONECT   65   28   66   75                                                      
CONECT   66   65   67   69   76                                                 
CONECT   67   66   68   83                                                      
CONECT   68   67                                                                
CONECT   69   66   70   77   78                                                 
CONECT   70   69   71   72                                                      
CONECT   71   70   73   79                                                      
CONECT   72   70   74   80                                                      
CONECT   73   71   74   81                                                      
CONECT   74   72   73   82                                                      
CONECT   75   65                                                                
CONECT   76   66                                                                
CONECT   77   69                                                                
CONECT   78   69                                                                
CONECT   79   71                                                                
CONECT   80   72                                                                
CONECT   81   73                                                                
CONECT   82   74                                                                
CONECT   83   67                                                                
CONECT   85   97                                                                
CONECT   97   85   98   99  112                                                 
CONECT   98   97  100  102  113                                                 
CONECT   99   97  100  103  114                                                 
CONECT  100   98   99  101                                                      
CONECT  101  100                                                                
CONECT  102   98  104  115  117                                                 
CONECT  103   99  105  116  118                                                 
CONECT  104  102  106  119  121                                                 
CONECT  105  103  107  120  122                                                 
CONECT  106  104  108  110                                                      
CONECT  107  105  109  111                                                      
CONECT  108  106                                                                
CONECT  109  107                                                                
CONECT  110  106                                                                
CONECT  111  107                                                                
CONECT  112   97                                                                
CONECT  113   98                                                                
CONECT  114   99                                                                
CONECT  115  102                                                                
CONECT  116  103                                                                
CONECT  117  102                                                                
CONECT  118  103                                                                
CONECT  119  104                                                                
CONECT  120  105                                                                
CONECT  121  104                                                                
CONECT  122  105                                                                
MASTER      290    0    4    0    0    0    0    6   60    1   95    1          
END                                                                             
