HEADER    PROTEIN FIBRIL                          26-MAY-16   5K7N              
TITLE     MICROED STRUCTURE OF TAU VQIVYK PEPTIDE AT 1.1 A RESOLUTION           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: VQIVYK;                                                    
COMPND   3 CHAIN: Z;                                                            
COMPND   4 SYNONYM: TAU PEPTIDE;                                                
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   4 ORGANISM_COMMON: HUMAN;                                              
SOURCE   5 ORGANISM_TAXID: 9606                                                 
KEYWDS    AMYLOID, PROTEIN FIBRIL                                               
EXPDTA    ELECTRON CRYSTALLOGRAPHY                                              
AUTHOR    M.J.DE LA CRUZ,J.HATTNE,D.SHI,P.SEIDLER,J.RODRIGUEZ,F.E.REYES,        
AUTHOR   2 M.R.SAWAYA,D.CASCIO,D.EISENBERG,T.GONEN                              
REVDAT   6   28-FEB-24 5K7N    1       REMARK                                   
REVDAT   5   18-DEC-19 5K7N    1       REMARK                                   
REVDAT   4   22-AUG-18 5K7N    1       REMARK                                   
REVDAT   3   13-SEP-17 5K7N    1       REMARK                                   
REVDAT   2   12-APR-17 5K7N    1       JRNL                                     
REVDAT   1   05-APR-17 5K7N    0                                                
JRNL        AUTH   M.J.DE LA CRUZ,J.HATTNE,D.SHI,P.SEIDLER,J.RODRIGUEZ,         
JRNL        AUTH 2 F.E.REYES,M.R.SAWAYA,D.CASCIO,S.C.WEISS,S.K.KIM,C.S.HINCK,   
JRNL        AUTH 3 A.P.HINCK,G.CALERO,D.EISENBERG,T.GONEN                       
JRNL        TITL   ATOMIC-RESOLUTION STRUCTURES FROM FRAGMENTED PROTEIN         
JRNL        TITL 2 CRYSTALS WITH THE CRYOEM METHOD MICROED.                     
JRNL        REF    NAT. METHODS                  V.  14   399 2017              
JRNL        REFN                   ESSN 1548-7105                               
JRNL        PMID   28192420                                                     
JRNL        DOI    10.1038/NMETH.4178                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.10 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.10.0                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 14.70                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 81.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 1898                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD           : THROUGHOUT                     
REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM                         
REMARK   3   R VALUE     (WORKING + TEST SET)  : 0.211                          
REMARK   3   R VALUE            (WORKING SET)  : 0.210                          
REMARK   3   FREE R VALUE                      : 0.223                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 10.010                         
REMARK   3   FREE R VALUE TEST SET COUNT       : 190                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 5                        
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.10                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.23                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 81.11                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 543                      
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2117                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 489                      
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2104                   
REMARK   3   BIN FREE R VALUE                        : 0.2243                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 9.94                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 54                       
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 53                                      
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 2                                       
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 8.35                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 13.51                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.66020                                              
REMARK   3    B22 (A**2) : 0.06780                                              
REMARK   3    B33 (A**2) : -1.72800                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 3.18980                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.203               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.046               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.046               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.048               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.045               
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.949                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.952                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 111    ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 202    ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 26     ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 2      ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 12     ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 111    ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : 0      ; 5.000  ; SEMIHARMONIC        
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 7      ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 68     ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.012                    
REMARK   3    BOND ANGLES                  (DEGREES) : 0.77                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 1.62                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 9.65                     
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { Z|* }                                                
REMARK   3    ORIGIN FOR THE GROUP (A):   10.8417    1.9560    8.5763           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0041 T22:   -0.0667                                    
REMARK   3     T33:    0.0721 T12:   -0.0004                                    
REMARK   3     T13:    0.0615 T23:   -0.0046                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.4341 L22:    0.6654                                    
REMARK   3     L33:    0.0381 L12:    0.2835                                    
REMARK   3     L13:    0.1240 L23:    0.2447                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0138 S12:    0.0028 S13:    0.0020                     
REMARK   3     S21:   -0.0426 S22:    0.0046 S23:    0.0052                     
REMARK   3     S31:    0.0280 S32:    0.0029 S33:    0.0092                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5K7N COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-JUN-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000221815.                                   
REMARK 240                                                                      
REMARK 240 EXPERIMENTAL DETAILS                                                 
REMARK 240   RECONSTRUCTION METHOD          : CRYSTALLOGRAPHY                   
REMARK 240   SAMPLE TYPE                    : 3D ARRAY                          
REMARK 240   SPECIMEN TYPE                  : NULL                              
REMARK 240 DATA ACQUISITION                                                     
REMARK 240   DATE OF DATA COLLECTION        : NULL                              
REMARK 240   TEMPERATURE           (KELVIN) : NULL                              
REMARK 240   PH                             : NULL                              
REMARK 240   NUMBER OF CRYSTALS USED        : NULL                              
REMARK 240   MICROSCOPE MODEL               : FEI TECNAI F20                    
REMARK 240   DETECTOR TYPE                  : TVIPS TEMCAM-F416 (4K X 4K)       
REMARK 240   ACCELERATION VOLTAGE (KV)      : 200                               
REMARK 240   NUMBER OF UNIQUE REFLECTIONS   : 3319                              
REMARK 240   RESOLUTION RANGE HIGH      (A) : 1.100                             
REMARK 240   RESOLUTION RANGE LOW       (A) : 14.700                            
REMARK 240   DATA SCALING SOFTWARE          : NULL                              
REMARK 240   COMPLETENESS FOR RANGE     (%) : 83.0                              
REMARK 240   DATA REDUNDANCY                : 1.900                             
REMARK 240 IN THE HIGHEST RESOLUTION SHELL                                      
REMARK 240   HIGHEST RESOLUTION SHELL, RANGE HIGH (A) :1.10                     
REMARK 240   HIGHEST RESOLUTION SHELL, RANGE LOW  (A) :1.23                     
REMARK 240   COMPLETENESS FOR SHELL     (%) : 79.4                              
REMARK 240   DATA REDUNDANCY IN SHELL       : 1.80                              
REMARK 240   R MERGE FOR SHELL          (I) : 0.47200                           
REMARK 240   METHOD USED TO DETERMINE THE STRUCTURE: NULL                       
REMARK 240   SOFTWARE USED                  : NULL                              
REMARK 240   STARTING MODEL                 : NULL                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       14.71000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        2.49500            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       14.71000            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000        2.49500            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 300 REMARK: THE BIOLOGICAL UNIT IS AN EXTENDED PAIR OF BETA SHEETS       
REMARK 300 COMPRISING PEPTIDES AT POSITION X,Y,Z EXTENDED AD INFINITUM ALONG    
REMARK 300 THE B CRYSTAL AXIS.                                                  
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: NONAMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: Z                                     
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 APPLY THE FOLLOWING TO CHAINS: Z                                     
REMARK 350   BIOMT1   2  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000      -19.96000            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350 APPLY THE FOLLOWING TO CHAINS: Z                                     
REMARK 350   BIOMT1   3  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   3  0.000000  1.000000  0.000000      -14.97000            
REMARK 350   BIOMT3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 350 APPLY THE FOLLOWING TO CHAINS: Z                                     
REMARK 350   BIOMT1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   4  0.000000  1.000000  0.000000       -9.98000            
REMARK 350   BIOMT3   4  0.000000  0.000000  1.000000        0.00000            
REMARK 350 APPLY THE FOLLOWING TO CHAINS: Z                                     
REMARK 350   BIOMT1   5  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   5  0.000000  1.000000  0.000000       -4.99000            
REMARK 350   BIOMT3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 350 APPLY THE FOLLOWING TO CHAINS: Z                                     
REMARK 350   BIOMT1   6  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   6  0.000000  1.000000  0.000000        4.99000            
REMARK 350   BIOMT3   6  0.000000  0.000000  1.000000        0.00000            
REMARK 350 APPLY THE FOLLOWING TO CHAINS: Z                                     
REMARK 350   BIOMT1   7  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   7  0.000000  1.000000  0.000000        9.98000            
REMARK 350   BIOMT3   7  0.000000  0.000000  1.000000        0.00000            
REMARK 350 APPLY THE FOLLOWING TO CHAINS: Z                                     
REMARK 350   BIOMT1   8  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   8  0.000000  1.000000  0.000000       14.97000            
REMARK 350   BIOMT3   8  0.000000  0.000000  1.000000        0.00000            
REMARK 350 APPLY THE FOLLOWING TO CHAINS: Z                                     
REMARK 350   BIOMT1   9  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   9  0.000000  1.000000  0.000000       19.96000            
REMARK 350   BIOMT3   9  0.000000  0.000000  1.000000        0.00000            
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: EMD-8216   RELATED DB: EMDB                              
REMARK 900 RELATED ID: EMD-8217   RELATED DB: EMDB                              
REMARK 900 RELATED ID: EMD-8218   RELATED DB: EMDB                              
REMARK 900 RELATED ID: EMD-8219   RELATED DB: EMDB                              
REMARK 900 RELATED ID: EMD-8220   RELATED DB: EMDB                              
REMARK 900 RELATED ID: EMD-8221   RELATED DB: EMDB                              
REMARK 900 RELATED ID: EMD-8222   RELATED DB: EMDB                              
REMARK 900 RELATED ID: 5K7O   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5K7P   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5K7Q   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5K7R   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5K7S   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5K7T   RELATED DB: PDB                                   
DBREF  5K7N Z    1     6  PDB    5K7N     5K7N             1      6             
SEQRES   1 Z    6  VAL GLN ILE VAL TYR LYS                                      
FORMUL   2  HOH   *2(H2 O)                                                      
CRYST1   29.420    4.990   37.170  90.00 111.55  90.00 C 1 2 1       4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.033990  0.000000  0.013423        0.00000                         
SCALE2      0.000000  0.200401  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.028925        0.00000                         
ATOM      1  N   VAL Z   1       3.070   2.479   2.675  1.00 13.89           N  
ATOM      2  CA  VAL Z   1       4.412   1.909   2.826  1.00 12.12           C  
ATOM      3  C   VAL Z   1       5.087   2.507   4.075  1.00 11.48           C  
ATOM      4  O   VAL Z   1       5.145   3.734   4.191  1.00 12.14           O  
ATOM      5  CB  VAL Z   1       5.270   2.127   1.544  1.00 16.76           C  
ATOM      6  CG1 VAL Z   1       6.702   1.617   1.734  1.00 17.06           C  
ATOM      7  CG2 VAL Z   1       4.621   1.457   0.331  1.00 16.90           C  
ATOM      8  H1  VAL Z   1       2.007   1.732   1.697  1.00 24.28           H  
ATOM      9  H2  VAL Z   1       2.080   2.564   3.992  1.00 13.69           H  
ATOM     10  H3  VAL Z   1       2.939   3.925   2.174  1.00 43.50           H  
ATOM     11  HA  VAL Z   1       4.304   0.836   2.968  1.00 12.50           H  
ATOM     12  HB  VAL Z   1       5.324   3.195   1.336  1.00 17.32           H  
ATOM     13 HG11 VAL Z   1       7.220   1.626   0.775  1.00 17.22           H  
ATOM     14 HG12 VAL Z   1       7.235   2.265   2.429  1.00 16.87           H  
ATOM     15 HG13 VAL Z   1       6.665   0.602   2.125  1.00 17.20           H  
ATOM     16 HG21 VAL Z   1       5.301   1.512  -0.518  1.00 17.23           H  
ATOM     17 HG22 VAL Z   1       4.412   0.416   0.572  1.00 17.02           H  
ATOM     18 HG23 VAL Z   1       3.695   1.974   0.084  1.00 16.90           H  
ATOM     19  N   GLN Z   2       5.566   1.653   5.009  1.00  8.73           N  
ATOM     20  CA  GLN Z   2       6.256   2.097   6.229  1.00  7.87           C  
ATOM     21  C   GLN Z   2       7.672   1.483   6.275  1.00  9.06           C  
ATOM     22  O   GLN Z   2       7.795   0.252   6.243  1.00  7.96           O  
ATOM     23  CB  GLN Z   2       5.484   1.686   7.502  1.00  8.52           C  
ATOM     24  CG  GLN Z   2       6.040   2.337   8.786  1.00 10.65           C  
ATOM     25  CD  GLN Z   2       5.398   1.819  10.060  1.00 11.02           C  
ATOM     26  OE1 GLN Z   2       5.373   0.609  10.320  1.00 11.14           O  
ATOM     27  NE2 GLN Z   2       4.949   2.727  10.932  1.00 11.45           N  
ATOM     28  H   GLN Z   2       5.495   0.642   4.940  1.00  9.61           H  
ATOM     29  HA  GLN Z   2       6.342   3.182   6.251  1.00  9.13           H  
ATOM     30  HB2 GLN Z   2       4.441   1.983   7.396  1.00  9.86           H  
ATOM     31  HB3 GLN Z   2       5.554   0.606   7.618  1.00  8.51           H  
ATOM     32  HG2 GLN Z   2       7.105   2.126   8.862  1.00 12.05           H  
ATOM     33  HG3 GLN Z   2       5.888   3.414   8.723  1.00 11.24           H  
ATOM     34 HE21 GLN Z   2       5.040   3.720  10.744  1.00 11.08           H  
ATOM     35 HE22 GLN Z   2       4.513   2.421  11.795  1.00 11.71           H  
ATOM     36  N   ILE Z   3       8.729   2.346   6.384  1.00  7.73           N  
ATOM     37  CA  ILE Z   3      10.141   1.918   6.499  1.00  7.75           C  
ATOM     38  C   ILE Z   3      10.744   2.578   7.766  1.00  8.58           C  
ATOM     39  O   ILE Z   3      10.744   3.808   7.858  1.00  9.39           O  
ATOM     40  CB  ILE Z   3      10.971   2.237   5.215  1.00 11.31           C  
ATOM     41  CG1 ILE Z   3      10.269   1.675   3.951  1.00 13.11           C  
ATOM     42  CG2 ILE Z   3      12.404   1.664   5.341  1.00 13.64           C  
ATOM     43  CD1 ILE Z   3      10.943   1.971   2.622  1.00 22.94           C  
ATOM     44  H   ILE Z   3       8.626   3.355   6.390  1.00  7.67           H  
ATOM     45  HA  ILE Z   3      10.180   0.839   6.631  1.00  7.81           H  
ATOM     46  HB  ILE Z   3      11.039   3.319   5.113  1.00 11.59           H  
ATOM     47 HG12 ILE Z   3      10.206   0.592   4.045  1.00 12.81           H  
ATOM     48 HG13 ILE Z   3       9.266   2.093   3.884  1.00 14.08           H  
ATOM     49 HG21 ILE Z   3      12.973   1.879   4.438  1.00 14.34           H  
ATOM     50 HG22 ILE Z   3      12.912   2.124   6.187  1.00 13.87           H  
ATOM     51 HG23 ILE Z   3      12.339   0.588   5.492  1.00 13.94           H  
ATOM     52 HD11 ILE Z   3      10.241   1.748   1.820  1.00 22.93           H  
ATOM     53 HD12 ILE Z   3      11.230   3.021   2.592  1.00 23.06           H  
ATOM     54 HD13 ILE Z   3      11.823   1.338   2.519  1.00 23.05           H  
ATOM     55  N   VAL Z   4      11.214   1.758   8.755  1.00  7.73           N  
ATOM     56  CA  VAL Z   4      11.776   2.271  10.019  1.00  8.26           C  
ATOM     57  C   VAL Z   4      13.174   1.686  10.270  1.00 10.54           C  
ATOM     58  O   VAL Z   4      13.339   0.462  10.242  1.00  9.51           O  
ATOM     59  CB  VAL Z   4      10.843   2.013  11.237  1.00 12.13           C  
ATOM     60  CG1 VAL Z   4      11.403   2.655  12.512  1.00 12.47           C  
ATOM     61  CG2 VAL Z   4       9.423   2.512  10.961  1.00 12.51           C  
ATOM     62  H   VAL Z   4      11.212   0.744   8.701  1.00  9.28           H  
ATOM     63  HA  VAL Z   4      11.886   3.352   9.948  1.00  9.86           H  
ATOM     64  HB  VAL Z   4      10.792   0.938  11.408  1.00 12.50           H  
ATOM     65 HG11 VAL Z   4      10.660   2.589  13.306  1.00 12.72           H  
ATOM     66 HG12 VAL Z   4      12.303   2.129  12.826  1.00 12.82           H  
ATOM     67 HG13 VAL Z   4      11.637   3.700  12.312  1.00 12.65           H  
ATOM     68 HG21 VAL Z   4       8.838   2.452  11.878  1.00 13.08           H  
ATOM     69 HG22 VAL Z   4       9.469   3.542  10.613  1.00 12.56           H  
ATOM     70 HG23 VAL Z   4       8.974   1.876  10.201  1.00 11.87           H  
ATOM     71  N   TYR Z   5      14.163   2.571  10.554  1.00  8.10           N  
ATOM     72  CA  TYR Z   5      15.554   2.201  10.843  1.00  8.65           C  
ATOM     73  C   TYR Z   5      15.886   2.433  12.331  1.00 12.30           C  
ATOM     74  O   TYR Z   5      15.718   3.558  12.820  1.00 11.92           O  
ATOM     75  CB  TYR Z   5      16.526   3.035   9.989  1.00  9.73           C  
ATOM     76  CG  TYR Z   5      16.396   2.848   8.494  1.00 11.12           C  
ATOM     77  CD1 TYR Z   5      17.123   1.867   7.831  1.00 13.61           C  
ATOM     78  CD2 TYR Z   5      15.625   3.715   7.728  1.00 12.33           C  
ATOM     79  CE1 TYR Z   5      17.044   1.716   6.448  1.00 13.36           C  
ATOM     80  CE2 TYR Z   5      15.528   3.567   6.347  1.00 13.22           C  
ATOM     81  CZ  TYR Z   5      16.251   2.574   5.706  1.00 19.00           C  
ATOM     82  OH  TYR Z   5      16.180   2.414   4.341  1.00 18.67           O  
ATOM     83  H   TYR Z   5      14.026   3.577  10.587  1.00  8.25           H  
ATOM     84  HA  TYR Z   5      15.719   1.152  10.607  1.00  8.85           H  
ATOM     85  HB2 TYR Z   5      16.387   4.090  10.211  1.00 10.39           H  
ATOM     86  HB3 TYR Z   5      17.536   2.738  10.265  1.00 10.22           H  
ATOM     87  HD1 TYR Z   5      17.756   1.192   8.406  1.00 13.75           H  
ATOM     88  HD2 TYR Z   5      15.052   4.497   8.223  1.00 12.00           H  
ATOM     89  HE1 TYR Z   5      17.606   0.925   5.953  1.00 13.75           H  
ATOM     90  HE2 TYR Z   5      14.897   4.247   5.776  1.00 12.40           H  
ATOM     91  HH  TYR Z   5      15.639   3.131   3.916  1.00 18.25           H  
ATOM     92  N   LYS Z   6      16.375   1.382  13.036  1.00 10.40           N  
ATOM     93  CA  LYS Z   6      16.741   1.440  14.461  1.00 11.88           C  
ATOM     94  C   LYS Z   6      18.086   0.740  14.741  1.00 13.93           C  
ATOM     95  O   LYS Z   6      18.571  -0.038  13.884  1.00 14.44           O  
ATOM     96  CB  LYS Z   6      15.651   0.794  15.346  1.00 14.34           C  
ATOM     97  CG  LYS Z   6      14.223   1.249  15.074  1.00 14.98           C  
ATOM     98  CD  LYS Z   6      13.252   0.727  16.137  1.00 14.16           C  
ATOM     99  CE  LYS Z   6      11.813   1.065  15.833  1.00 16.71           C  
ATOM    100  NZ  LYS Z   6      10.939   0.864  17.021  1.00 18.25           N  
ATOM    101  OXT LYS Z   6      18.632   0.941  15.845  1.00 22.63           O  
ATOM    102  H   LYS Z   6      16.533   0.463  12.634  1.00 10.15           H  
ATOM    103  HA  LYS Z   6      16.854   2.475  14.778  1.00 11.33           H  
ATOM    104  HB2 LYS Z   6      15.685  -0.287  15.212  1.00 14.30           H  
ATOM    105  HB3 LYS Z   6      15.872   1.036  16.385  1.00 14.59           H  
ATOM    106  HG2 LYS Z   6      14.189   2.338  15.087  1.00 14.96           H  
ATOM    107  HG3 LYS Z   6      13.902   0.872  14.105  1.00 15.39           H  
ATOM    108  HD2 LYS Z   6      13.337  -0.358  16.192  1.00 14.52           H  
ATOM    109  HD3 LYS Z   6      13.504   1.169  17.100  1.00 14.52           H  
ATOM    110  HE2 LYS Z   6      11.745   2.108  15.528  1.00 16.73           H  
ATOM    111  HE3 LYS Z   6      11.455   0.416  15.035  1.00 16.45           H  
ATOM    112  HZ1 LYS Z   6       9.979   1.095  16.787  1.00 18.12           H  
ATOM    113  HZ2 LYS Z   6      10.983  -0.103  17.326  1.00 18.46           H  
ATOM    114  HZ3 LYS Z   6      11.243   1.464  17.782  1.00 18.19           H  
TER     115      LYS Z   6                                                      
HETATM  116  O   HOH Z 101      21.006  -1.013  14.836  1.00 19.90           O  
HETATM  117  O   HOH Z 102       7.889   2.263  17.310  0.50 14.63           O  
MASTER      249    0    0    0    0    0    0    6   55    1    0    1          
END                                                                             
