HEADER    CELL INVASION                           08-SEP-14   2MUE              
TITLE     STRUCTURE IMMUNOGENICITY AND PROTECTIVITY RELATIONSHIP FOR THE 1585   
TITLE    2 MALARIAL PEPTIDE AND ITS SUBSTITUTION ANALOGUES                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MEROZOITE SURFACE PROTEIN 1;                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: 1585 MALARIAL PEPTIDE (UNP RESIDUES 1282-1301);            
COMPND   5 SYNONYM: MEROZOITE SURFACE ANTIGENS, PMMSA, P195;                    
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1                                                             
KEYWDS    MALARIA, IMMUNOGENICITY, CELL INVASION                                
EXPDTA    SOLUTION NMR                                                          
AUTHOR    F.ESPEJO,M.CUBILLOS,L.SALAZAR,F.GUZMAN,M.URQUIZA,M.OCAMPO,Y.SILVA,    
AUTHOR   2 R.RODRIGUEZ,E.LIOY,M.PATARROYO                                       
REVDAT   1   08-OCT-14 2MUE    0                                                
JRNL        AUTH   F.ESPEJO,M.CUBILLOS,L.M.SALAZAR,F.GUZMAN,M.URQUIZA,M.OCAMPO, 
JRNL        AUTH 2 Y.SILVA,R.RODRIGUEZ,E.LIOY,M.E.PATARROYO                     
JRNL        TITL   STRUCTURE, IMMUNOGENICITY, AND PROTECTIVITY RELATIONSHIP FOR 
JRNL        TITL 2 THE 1585 MALARIAL PEPTIDE AND ITS SUBSTITUTION ANALOGUES.    
JRNL        REF    ANGEW.CHEM.INT.ED.ENGL.       V.  40  4654 2001              
JRNL        REFN                   ISSN 1433-7851                               
JRNL        PMID   12404375                                                     
JRNL        DOI    10.1002/1521-3773(20011217)40:24<4654::AID-ANIE4654          
JRNL        DOI  2 >3.0.CO;2-F                                                  
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : INSIGHTII                                            
REMARK   3   AUTHORS     : ACCELRYS SOFTWARE INC.                               
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2MUE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-SEP-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB104056.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 295                                
REMARK 210  PH                             : 3.7                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 8 MM TFE, TRIFLUOROETHANOL/WATER   
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D DQF-COSY; 2D 1H-1H TOCSY; 2D    
REMARK 210                                   1H-1H 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                 : INSIGHTII                          
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY, SIMULATED       
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST ENERGY  
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
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 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 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    GLU A   1   CD    GLU A   1   OE2     0.120                       
REMARK 500    GLU A  20   CD    GLU A  20   OE2     0.120                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A  13   NE  -  CZ  -  NH1 ANGL. DEV. =   3.4 DEGREES          
REMARK 500    LEU A  19   CB  -  CA  -  C   ANGL. DEV. =  13.3 DEGREES          
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    LEU A   3      -73.00     71.00                                   
REMARK 500    TYR A   4       25.25   -148.81                                   
REMARK 500    ARG A  13      -70.85    -59.44                                   
REMARK 500    LYS A  17       73.78     66.33                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 25207   RELATED DB: BMRB                                 
DBREF  2MUE A    1    20  UNP    P04933   MSP1_PLAFW    1282   1301             
SEQRES   1 A   20  GLU VAL LEU TYR LEU LYS PRO LEU ALA GLY VAL TYR ARG          
SEQRES   2 A   20  SER LEU LYS LYS GLN LEU GLU                                  
HELIX    1   1 TYR A    4  LYS A   16  1                                  13    
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   GLU A   1     -11.501   1.136  -4.201  1.00  0.00           N  
ATOM      2  CA  GLU A   1     -10.840   0.929  -2.888  1.00  0.00           C  
ATOM      3  C   GLU A   1     -11.213  -0.363  -2.089  1.00  0.00           C  
ATOM      4  O   GLU A   1     -10.331  -0.937  -1.445  1.00  0.00           O  
ATOM      5  CB  GLU A   1     -10.997   2.252  -2.053  1.00  0.00           C  
ATOM      6  CG  GLU A   1     -12.293   2.496  -1.237  1.00  0.00           C  
ATOM      7  CD  GLU A   1     -13.559   2.721  -2.071  1.00  0.00           C  
ATOM      8  OE1 GLU A   1     -14.430   1.867  -2.225  1.00  0.00           O  
ATOM      9  OE2 GLU A   1     -13.602   3.978  -2.620  1.00  0.00           O  
ATOM     10  H1  GLU A   1     -12.013   2.004  -4.373  1.00  0.00           H  
ATOM     11  HA  GLU A   1      -9.764   0.790  -3.120  1.00  0.00           H  
ATOM     12  HB2 GLU A   1     -10.164   2.261  -1.335  1.00  0.00           H  
ATOM     13  HB3 GLU A   1     -10.829   3.167  -2.669  1.00  0.00           H  
ATOM     14  HG2 GLU A   1     -12.462   1.664  -0.529  1.00  0.00           H  
ATOM     15  HG3 GLU A   1     -12.143   3.380  -0.590  1.00  0.00           H  
ATOM     16  HE2 GLU A   1     -14.396   4.115  -3.141  1.00  0.00           H  
ATOM     17  N   VAL A   2     -12.497  -0.796  -2.110  1.00  0.00           N  
ATOM     18  CA  VAL A   2     -13.003  -2.025  -1.441  1.00  0.00           C  
ATOM     19  C   VAL A   2     -12.701  -2.021   0.108  1.00  0.00           C  
ATOM     20  O   VAL A   2     -11.959  -2.892   0.572  1.00  0.00           O  
ATOM     21  CB  VAL A   2     -12.602  -3.318  -2.223  1.00  0.00           C  
ATOM     22  CG1 VAL A   2     -13.407  -4.541  -1.742  1.00  0.00           C  
ATOM     23  CG2 VAL A   2     -12.742  -3.273  -3.769  1.00  0.00           C  
ATOM     24  H   VAL A   2     -13.061  -0.418  -2.872  1.00  0.00           H  
ATOM     25  HA  VAL A   2     -14.085  -2.025  -1.586  1.00  0.00           H  
ATOM     26  HB  VAL A   2     -11.546  -3.473  -1.993  1.00  0.00           H  
ATOM     27 HG11 VAL A   2     -14.487  -4.406  -1.948  1.00  0.00           H  
ATOM     28 HG12 VAL A   2     -13.079  -5.466  -2.246  1.00  0.00           H  
ATOM     29 HG13 VAL A   2     -13.299  -4.701  -0.656  1.00  0.00           H  
ATOM     30 HG21 VAL A   2     -13.778  -3.048  -4.085  1.00  0.00           H  
ATOM     31 HG22 VAL A   2     -12.451  -4.230  -4.243  1.00  0.00           H  
ATOM     32 HG23 VAL A   2     -12.092  -2.502  -4.217  1.00  0.00           H  
ATOM     33  N   LEU A   3     -13.237  -1.046   0.899  1.00  0.00           N  
ATOM     34  CA  LEU A   3     -13.026  -0.927   2.367  1.00  0.00           C  
ATOM     35  C   LEU A   3     -11.586  -0.483   2.762  1.00  0.00           C  
ATOM     36  O   LEU A   3     -11.398   0.656   3.199  1.00  0.00           O  
ATOM     37  CB  LEU A   3     -13.662  -2.119   3.156  1.00  0.00           C  
ATOM     38  CG  LEU A   3     -14.633  -1.707   4.293  1.00  0.00           C  
ATOM     39  CD1 LEU A   3     -15.410  -2.926   4.828  1.00  0.00           C  
ATOM     40  CD2 LEU A   3     -13.946  -0.971   5.460  1.00  0.00           C  
ATOM     41  H   LEU A   3     -14.052  -0.530   0.561  1.00  0.00           H  
ATOM     42  HA  LEU A   3     -13.626  -0.039   2.612  1.00  0.00           H  
ATOM     43  HB2 LEU A   3     -14.254  -2.731   2.442  1.00  0.00           H  
ATOM     44  HB3 LEU A   3     -12.879  -2.804   3.537  1.00  0.00           H  
ATOM     45  HG  LEU A   3     -15.370  -1.017   3.838  1.00  0.00           H  
ATOM     46 HD11 LEU A   3     -14.739  -3.678   5.285  1.00  0.00           H  
ATOM     47 HD12 LEU A   3     -15.974  -3.436   4.025  1.00  0.00           H  
ATOM     48 HD13 LEU A   3     -16.150  -2.635   5.597  1.00  0.00           H  
ATOM     49 HD21 LEU A   3     -13.218  -1.615   5.986  1.00  0.00           H  
ATOM     50 HD22 LEU A   3     -14.680  -0.627   6.213  1.00  0.00           H  
ATOM     51 HD23 LEU A   3     -13.402  -0.072   5.116  1.00  0.00           H  
ATOM     52  N   TYR A   4     -10.592  -1.374   2.629  1.00  0.00           N  
ATOM     53  CA  TYR A   4      -9.169  -1.070   2.917  1.00  0.00           C  
ATOM     54  C   TYR A   4      -8.147  -1.865   2.040  1.00  0.00           C  
ATOM     55  O   TYR A   4      -6.984  -1.988   2.440  1.00  0.00           O  
ATOM     56  CB  TYR A   4      -8.870  -1.143   4.467  1.00  0.00           C  
ATOM     57  CG  TYR A   4      -9.027  -2.526   5.141  1.00  0.00           C  
ATOM     58  CD1 TYR A   4      -8.002  -3.478   5.110  1.00  0.00           C  
ATOM     59  CD2 TYR A   4     -10.219  -2.833   5.806  1.00  0.00           C  
ATOM     60  CE1 TYR A   4      -8.171  -4.718   5.721  1.00  0.00           C  
ATOM     61  CE2 TYR A   4     -10.391  -4.073   6.416  1.00  0.00           C  
ATOM     62  CZ  TYR A   4      -9.366  -5.016   6.373  1.00  0.00           C  
ATOM     63  OH  TYR A   4      -9.532  -6.238   6.976  1.00  0.00           O  
ATOM     64  H   TYR A   4     -10.847  -2.199   2.085  1.00  0.00           H  
ATOM     65  HA  TYR A   4      -8.993  -0.053   2.514  1.00  0.00           H  
ATOM     66  HB2 TYR A   4      -7.841  -0.775   4.637  1.00  0.00           H  
ATOM     67  HB3 TYR A   4      -9.491  -0.420   5.049  1.00  0.00           H  
ATOM     68  HD1 TYR A   4      -7.069  -3.261   4.611  1.00  0.00           H  
ATOM     69  HD2 TYR A   4     -11.008  -2.099   5.853  1.00  0.00           H  
ATOM     70  HE1 TYR A   4      -7.372  -5.446   5.689  1.00  0.00           H  
ATOM     71  HE2 TYR A   4     -11.317  -4.297   6.925  1.00  0.00           H  
ATOM     72  HH  TYR A   4     -10.405  -6.273   7.375  1.00  0.00           H  
ATOM     73  N   LEU A   5      -8.518  -2.329   0.818  1.00  0.00           N  
ATOM     74  CA  LEU A   5      -7.577  -3.050  -0.089  1.00  0.00           C  
ATOM     75  C   LEU A   5      -6.495  -2.067  -0.618  1.00  0.00           C  
ATOM     76  O   LEU A   5      -5.320  -2.227  -0.275  1.00  0.00           O  
ATOM     77  CB  LEU A   5      -8.256  -3.904  -1.196  1.00  0.00           C  
ATOM     78  CG  LEU A   5      -8.945  -5.210  -0.709  1.00  0.00           C  
ATOM     79  CD1 LEU A   5      -9.688  -5.906  -1.869  1.00  0.00           C  
ATOM     80  CD2 LEU A   5      -7.988  -6.241  -0.065  1.00  0.00           C  
ATOM     81  H   LEU A   5      -9.500  -2.149   0.582  1.00  0.00           H  
ATOM     82  HA  LEU A   5      -7.066  -3.769   0.550  1.00  0.00           H  
ATOM     83  HB2 LEU A   5      -8.983  -3.274  -1.743  1.00  0.00           H  
ATOM     84  HB3 LEU A   5      -7.499  -4.181  -1.956  1.00  0.00           H  
ATOM     85  HG  LEU A   5      -9.674  -4.910   0.063  1.00  0.00           H  
ATOM     86 HD11 LEU A   5      -8.989  -6.292  -2.635  1.00  0.00           H  
ATOM     87 HD12 LEU A   5     -10.385  -5.229  -2.391  1.00  0.00           H  
ATOM     88 HD13 LEU A   5     -10.289  -6.764  -1.513  1.00  0.00           H  
ATOM     89 HD21 LEU A   5      -7.533  -5.864   0.868  1.00  0.00           H  
ATOM     90 HD22 LEU A   5      -8.516  -7.173   0.213  1.00  0.00           H  
ATOM     91 HD23 LEU A   5      -7.162  -6.523  -0.745  1.00  0.00           H  
ATOM     92  N   LYS A   6      -6.897  -1.046  -1.403  1.00  0.00           N  
ATOM     93  CA  LYS A   6      -5.970  -0.004  -1.922  1.00  0.00           C  
ATOM     94  C   LYS A   6      -5.372   0.871  -0.758  1.00  0.00           C  
ATOM     95  O   LYS A   6      -4.142   1.000  -0.777  1.00  0.00           O  
ATOM     96  CB  LYS A   6      -6.606   0.835  -3.061  1.00  0.00           C  
ATOM     97  CG  LYS A   6      -6.839   0.064  -4.380  1.00  0.00           C  
ATOM     98  CD  LYS A   6      -7.458   0.950  -5.476  1.00  0.00           C  
ATOM     99  CE  LYS A   6      -7.634   0.210  -6.815  1.00  0.00           C  
ATOM    100  NZ  LYS A   6      -8.272   1.072  -7.825  1.00  0.00           N  
ATOM    101  H   LYS A   6      -7.832  -1.194  -1.794  1.00  0.00           H  
ATOM    102  HA  LYS A   6      -5.115  -0.548  -2.362  1.00  0.00           H  
ATOM    103  HB2 LYS A   6      -7.560   1.280  -2.727  1.00  0.00           H  
ATOM    104  HB3 LYS A   6      -5.946   1.697  -3.280  1.00  0.00           H  
ATOM    105  HG2 LYS A   6      -5.878  -0.353  -4.736  1.00  0.00           H  
ATOM    106  HG3 LYS A   6      -7.498  -0.805  -4.196  1.00  0.00           H  
ATOM    107  HD2 LYS A   6      -8.436   1.327  -5.121  1.00  0.00           H  
ATOM    108  HD3 LYS A   6      -6.823   1.843  -5.624  1.00  0.00           H  
ATOM    109  HE2 LYS A   6      -6.655  -0.131  -7.198  1.00  0.00           H  
ATOM    110  HE3 LYS A   6      -8.247  -0.700  -6.679  1.00  0.00           H  
ATOM    111  HZ1 LYS A   6      -7.681   1.888  -8.016  1.00  0.00           H  
ATOM    112  HZ2 LYS A   6      -8.348   0.571  -8.718  1.00  0.00           H  
ATOM    113  N   PRO A   7      -6.110   1.448   0.258  1.00  0.00           N  
ATOM    114  CA  PRO A   7      -5.519   2.224   1.383  1.00  0.00           C  
ATOM    115  C   PRO A   7      -4.290   1.575   2.081  1.00  0.00           C  
ATOM    116  O   PRO A   7      -3.239   2.216   2.137  1.00  0.00           O  
ATOM    117  CB  PRO A   7      -6.701   2.479   2.321  1.00  0.00           C  
ATOM    118  CG  PRO A   7      -7.861   2.629   1.350  1.00  0.00           C  
ATOM    119  CD  PRO A   7      -7.572   1.639   0.219  1.00  0.00           C  
ATOM    120  HA  PRO A   7      -5.247   3.214   0.990  1.00  0.00           H  
ATOM    121  HB2 PRO A   7      -6.885   1.620   2.999  1.00  0.00           H  
ATOM    122  HB3 PRO A   7      -6.561   3.378   2.952  1.00  0.00           H  
ATOM    123  HG2 PRO A   7      -8.796   2.417   1.859  1.00  0.00           H  
ATOM    124  HG3 PRO A   7      -7.949   3.664   0.965  1.00  0.00           H  
ATOM    125  HD2 PRO A   7      -8.096   0.681   0.388  1.00  0.00           H  
ATOM    126  HD3 PRO A   7      -7.916   2.080  -0.733  1.00  0.00           H  
ATOM    127  N   LEU A   8      -4.395   0.310   2.552  1.00  0.00           N  
ATOM    128  CA  LEU A   8      -3.241  -0.396   3.182  1.00  0.00           C  
ATOM    129  C   LEU A   8      -2.116  -0.767   2.163  1.00  0.00           C  
ATOM    130  O   LEU A   8      -0.942  -0.643   2.516  1.00  0.00           O  
ATOM    131  CB  LEU A   8      -3.636  -1.641   4.027  1.00  0.00           C  
ATOM    132  CG  LEU A   8      -4.527  -1.443   5.287  1.00  0.00           C  
ATOM    133  CD1 LEU A   8      -4.637  -2.770   6.067  1.00  0.00           C  
ATOM    134  CD2 LEU A   8      -4.045  -0.336   6.249  1.00  0.00           C  
ATOM    135  H   LEU A   8      -5.299  -0.142   2.371  1.00  0.00           H  
ATOM    136  HA  LEU A   8      -2.783   0.318   3.883  1.00  0.00           H  
ATOM    137  HB2 LEU A   8      -4.113  -2.388   3.363  1.00  0.00           H  
ATOM    138  HB3 LEU A   8      -2.697  -2.130   4.360  1.00  0.00           H  
ATOM    139  HG  LEU A   8      -5.543  -1.170   4.949  1.00  0.00           H  
ATOM    140 HD11 LEU A   8      -4.963  -3.604   5.419  1.00  0.00           H  
ATOM    141 HD12 LEU A   8      -3.672  -3.073   6.514  1.00  0.00           H  
ATOM    142 HD13 LEU A   8      -5.372  -2.701   6.891  1.00  0.00           H  
ATOM    143 HD21 LEU A   8      -4.699  -0.252   7.138  1.00  0.00           H  
ATOM    144 HD22 LEU A   8      -3.016  -0.518   6.612  1.00  0.00           H  
ATOM    145 HD23 LEU A   8      -4.053   0.658   5.766  1.00  0.00           H  
ATOM    146  N   ALA A   9      -2.450  -1.201   0.926  1.00  0.00           N  
ATOM    147  CA  ALA A   9      -1.455  -1.532  -0.123  1.00  0.00           C  
ATOM    148  C   ALA A   9      -0.602  -0.355  -0.697  1.00  0.00           C  
ATOM    149  O   ALA A   9       0.495  -0.622  -1.195  1.00  0.00           O  
ATOM    150  CB  ALA A   9      -2.164  -2.290  -1.261  1.00  0.00           C  
ATOM    151  H   ALA A   9      -3.451  -1.214   0.726  1.00  0.00           H  
ATOM    152  HA  ALA A   9      -0.758  -2.244   0.343  1.00  0.00           H  
ATOM    153  HB1 ALA A   9      -2.693  -3.188  -0.891  1.00  0.00           H  
ATOM    154  HB2 ALA A   9      -1.442  -2.647  -2.020  1.00  0.00           H  
ATOM    155  HB3 ALA A   9      -2.905  -1.659  -1.786  1.00  0.00           H  
ATOM    156  N   GLY A  10      -1.086   0.906  -0.664  1.00  0.00           N  
ATOM    157  CA  GLY A  10      -0.313   2.082  -1.144  1.00  0.00           C  
ATOM    158  C   GLY A  10       0.594   2.650  -0.039  1.00  0.00           C  
ATOM    159  O   GLY A  10       1.784   2.882  -0.258  1.00  0.00           O  
ATOM    160  H   GLY A  10      -1.771   1.072   0.090  1.00  0.00           H  
ATOM    161  HA2 GLY A  10       0.301   1.814  -2.023  1.00  0.00           H  
ATOM    162  HA3 GLY A  10      -1.018   2.865  -1.466  1.00  0.00           H  
ATOM    163  N   VAL A  11      -0.017   2.868   1.141  1.00  0.00           N  
ATOM    164  CA  VAL A  11       0.650   3.354   2.383  1.00  0.00           C  
ATOM    165  C   VAL A  11       1.888   2.457   2.737  1.00  0.00           C  
ATOM    166  O   VAL A  11       2.999   2.965   2.895  1.00  0.00           O  
ATOM    167  CB  VAL A  11      -0.420   3.426   3.538  1.00  0.00           C  
ATOM    168  CG1 VAL A  11       0.175   3.732   4.916  1.00  0.00           C  
ATOM    169  CG2 VAL A  11      -1.502   4.491   3.259  1.00  0.00           C  
ATOM    170  H   VAL A  11      -1.031   2.736   1.067  1.00  0.00           H  
ATOM    171  HA  VAL A  11       1.015   4.377   2.179  1.00  0.00           H  
ATOM    172  HB  VAL A  11      -0.915   2.440   3.687  1.00  0.00           H  
ATOM    173 HG11 VAL A  11       0.746   4.675   4.898  1.00  0.00           H  
ATOM    174 HG12 VAL A  11       0.853   2.916   5.225  1.00  0.00           H  
ATOM    175 HG13 VAL A  11      -0.620   3.796   5.679  1.00  0.00           H  
ATOM    176 HG21 VAL A  11      -1.975   4.342   2.273  1.00  0.00           H  
ATOM    177 HG22 VAL A  11      -2.309   4.446   4.012  1.00  0.00           H  
ATOM    178 HG23 VAL A  11      -1.077   5.510   3.260  1.00  0.00           H  
ATOM    179  N   TYR A  12       1.656   1.133   2.825  1.00  0.00           N  
ATOM    180  CA  TYR A  12       2.705   0.118   3.100  1.00  0.00           C  
ATOM    181  C   TYR A  12       3.819   0.030   2.002  1.00  0.00           C  
ATOM    182  O   TYR A  12       4.996  -0.079   2.354  1.00  0.00           O  
ATOM    183  CB  TYR A  12       2.036  -1.256   3.390  1.00  0.00           C  
ATOM    184  CG  TYR A  12       2.981  -2.321   3.974  1.00  0.00           C  
ATOM    185  CD1 TYR A  12       3.319  -2.297   5.332  1.00  0.00           C  
ATOM    186  CD2 TYR A  12       3.555  -3.287   3.141  1.00  0.00           C  
ATOM    187  CE1 TYR A  12       4.229  -3.219   5.845  1.00  0.00           C  
ATOM    188  CE2 TYR A  12       4.463  -4.208   3.655  1.00  0.00           C  
ATOM    189  CZ  TYR A  12       4.802  -4.174   5.007  1.00  0.00           C  
ATOM    190  OH  TYR A  12       5.706  -5.075   5.510  1.00  0.00           O  
ATOM    191  H   TYR A  12       0.700   0.909   2.533  1.00  0.00           H  
ATOM    192  HA  TYR A  12       3.176   0.439   4.040  1.00  0.00           H  
ATOM    193  HB2 TYR A  12       1.196  -1.121   4.100  1.00  0.00           H  
ATOM    194  HB3 TYR A  12       1.551  -1.638   2.469  1.00  0.00           H  
ATOM    195  HD1 TYR A  12       2.891  -1.554   5.990  1.00  0.00           H  
ATOM    196  HD2 TYR A  12       3.310  -3.316   2.088  1.00  0.00           H  
ATOM    197  HE1 TYR A  12       4.491  -3.178   6.892  1.00  0.00           H  
ATOM    198  HE2 TYR A  12       4.906  -4.941   2.999  1.00  0.00           H  
ATOM    199  HH  TYR A  12       5.825  -4.909   6.448  1.00  0.00           H  
ATOM    200  N   ARG A  13       3.446   0.079   0.703  1.00  0.00           N  
ATOM    201  CA  ARG A  13       4.386   0.053  -0.445  1.00  0.00           C  
ATOM    202  C   ARG A  13       5.400   1.233  -0.426  1.00  0.00           C  
ATOM    203  O   ARG A  13       6.586   1.038  -0.103  1.00  0.00           O  
ATOM    204  CB  ARG A  13       3.514  -0.057  -1.725  1.00  0.00           C  
ATOM    205  CG  ARG A  13       4.310  -0.335  -3.016  1.00  0.00           C  
ATOM    206  CD  ARG A  13       3.450  -0.846  -4.195  1.00  0.00           C  
ATOM    207  NE  ARG A  13       4.263  -1.383  -5.317  1.00  0.00           N  
ATOM    208  CZ  ARG A  13       4.858  -2.595  -5.323  1.00  0.00           C  
ATOM    209  NH1 ARG A  13       4.806  -3.450  -4.301  1.00  0.00           N  
ATOM    210  NH2 ARG A  13       5.541  -2.949  -6.396  1.00  0.00           N  
ATOM    211  H   ARG A  13       2.435   0.098   0.547  1.00  0.00           H  
ATOM    212  HA  ARG A  13       4.956  -0.882  -0.361  1.00  0.00           H  
ATOM    213  HB2 ARG A  13       2.799  -0.889  -1.577  1.00  0.00           H  
ATOM    214  HB3 ARG A  13       2.875   0.841  -1.847  1.00  0.00           H  
ATOM    215  HG2 ARG A  13       4.873   0.566  -3.324  1.00  0.00           H  
ATOM    216  HG3 ARG A  13       5.073  -1.095  -2.776  1.00  0.00           H  
ATOM    217  HD2 ARG A  13       2.736  -1.619  -3.853  1.00  0.00           H  
ATOM    218  HD3 ARG A  13       2.820  -0.021  -4.576  1.00  0.00           H  
ATOM    219 HH11 ARG A  13       4.302  -3.125  -3.465  1.00  0.00           H  
ATOM    220 HH12 ARG A  13       5.332  -4.324  -4.394  1.00  0.00           H  
ATOM    221 HH21 ARG A  13       5.570  -2.271  -7.166  1.00  0.00           H  
ATOM    222 HH22 ARG A  13       5.987  -3.872  -6.373  1.00  0.00           H  
ATOM    223  N   SER A  14       4.896   2.463  -0.695  1.00  0.00           N  
ATOM    224  CA  SER A  14       5.706   3.724  -0.676  1.00  0.00           C  
ATOM    225  C   SER A  14       6.673   3.783   0.533  1.00  0.00           C  
ATOM    226  O   SER A  14       7.869   3.867   0.248  1.00  0.00           O  
ATOM    227  CB  SER A  14       4.820   4.982  -0.840  1.00  0.00           C  
ATOM    228  OG  SER A  14       4.122   4.957  -2.081  1.00  0.00           O  
ATOM    229  H   SER A  14       3.897   2.454  -0.926  1.00  0.00           H  
ATOM    230  HA  SER A  14       6.344   3.656  -1.566  1.00  0.00           H  
ATOM    231  HB2 SER A  14       4.096   4.962  -0.023  1.00  0.00           H  
ATOM    232  HB3 SER A  14       5.357   5.962  -0.761  1.00  0.00           H  
ATOM    233  HG  SER A  14       3.623   4.136  -2.087  1.00  0.00           H  
ATOM    234  N   LEU A  15       6.157   3.595   1.786  1.00  0.00           N  
ATOM    235  CA  LEU A  15       6.973   3.554   3.050  1.00  0.00           C  
ATOM    236  C   LEU A  15       8.153   2.527   2.962  1.00  0.00           C  
ATOM    237  O   LEU A  15       9.294   2.921   3.223  1.00  0.00           O  
ATOM    238  CB  LEU A  15       6.092   3.322   4.312  1.00  0.00           C  
ATOM    239  CG  LEU A  15       5.173   4.496   4.756  1.00  0.00           C  
ATOM    240  CD1 LEU A  15       4.188   4.033   5.848  1.00  0.00           C  
ATOM    241  CD2 LEU A  15       5.960   5.727   5.255  1.00  0.00           C  
ATOM    242  H   LEU A  15       5.130   3.688   1.790  1.00  0.00           H  
ATOM    243  HA  LEU A  15       7.453   4.535   3.149  1.00  0.00           H  
ATOM    244  HB2 LEU A  15       5.482   2.412   4.148  1.00  0.00           H  
ATOM    245  HB3 LEU A  15       6.744   3.061   5.169  1.00  0.00           H  
ATOM    246  HG  LEU A  15       4.570   4.817   3.886  1.00  0.00           H  
ATOM    247 HD11 LEU A  15       3.576   3.175   5.512  1.00  0.00           H  
ATOM    248 HD12 LEU A  15       4.708   3.718   6.772  1.00  0.00           H  
ATOM    249 HD13 LEU A  15       3.480   4.835   6.127  1.00  0.00           H  
ATOM    250 HD21 LEU A  15       5.284   6.547   5.563  1.00  0.00           H  
ATOM    251 HD22 LEU A  15       6.600   5.486   6.125  1.00  0.00           H  
ATOM    252 HD23 LEU A  15       6.616   6.142   4.469  1.00  0.00           H  
ATOM    253  N   LYS A  16       7.899   1.239   2.608  1.00  0.00           N  
ATOM    254  CA  LYS A  16       8.968   0.203   2.418  1.00  0.00           C  
ATOM    255  C   LYS A  16       9.808   0.445   1.083  1.00  0.00           C  
ATOM    256  O   LYS A  16      10.610  -0.396   0.672  1.00  0.00           O  
ATOM    257  CB  LYS A  16       8.361  -1.227   2.576  1.00  0.00           C  
ATOM    258  CG  LYS A  16       9.319  -2.448   2.599  1.00  0.00           C  
ATOM    259  CD  LYS A  16      10.327  -2.531   3.770  1.00  0.00           C  
ATOM    260  CE  LYS A  16      11.678  -1.833   3.520  1.00  0.00           C  
ATOM    261  NZ  LYS A  16      12.597  -2.013   4.658  1.00  0.00           N  
ATOM    262  H   LYS A  16       6.915   1.008   2.531  1.00  0.00           H  
ATOM    263  HA  LYS A  16       9.657   0.281   3.238  1.00  0.00           H  
ATOM    264  HB2 LYS A  16       7.804  -1.304   3.532  1.00  0.00           H  
ATOM    265  HB3 LYS A  16       7.603  -1.385   1.786  1.00  0.00           H  
ATOM    266  HG2 LYS A  16       8.679  -3.346   2.663  1.00  0.00           H  
ATOM    267  HG3 LYS A  16       9.847  -2.557   1.636  1.00  0.00           H  
ATOM    268  HD2 LYS A  16       9.857  -2.152   4.698  1.00  0.00           H  
ATOM    269  HD3 LYS A  16      10.523  -3.603   3.967  1.00  0.00           H  
ATOM    270  HE2 LYS A  16      12.155  -2.236   2.606  1.00  0.00           H  
ATOM    271  HE3 LYS A  16      11.542  -0.752   3.343  1.00  0.00           H  
ATOM    272  HZ1 LYS A  16      13.478  -1.517   4.480  1.00  0.00           H  
ATOM    273  HZ2 LYS A  16      12.202  -1.581   5.500  1.00  0.00           H  
ATOM    274  N   LYS A  17       9.647   1.639   0.445  1.00  0.00           N  
ATOM    275  CA  LYS A  17      10.293   2.121  -0.807  1.00  0.00           C  
ATOM    276  C   LYS A  17       9.750   1.217  -1.910  1.00  0.00           C  
ATOM    277  O   LYS A  17      10.464   0.336  -2.382  1.00  0.00           O  
ATOM    278  CB  LYS A  17      11.817   2.322  -0.702  1.00  0.00           C  
ATOM    279  CG  LYS A  17      12.341   3.169   0.488  1.00  0.00           C  
ATOM    280  CD  LYS A  17      11.655   4.531   0.741  1.00  0.00           C  
ATOM    281  CE  LYS A  17      11.861   5.568  -0.381  1.00  0.00           C  
ATOM    282  NZ  LYS A  17      11.200   6.846  -0.060  1.00  0.00           N  
ATOM    283  H   LYS A  17       8.799   2.124   0.775  1.00  0.00           H  
ATOM    284  HA  LYS A  17       9.890   3.117  -1.010  1.00  0.00           H  
ATOM    285  HB2 LYS A  17      12.288   1.330  -0.656  1.00  0.00           H  
ATOM    286  HB3 LYS A  17      12.138   2.787  -1.649  1.00  0.00           H  
ATOM    287  HG2 LYS A  17      12.230   2.565   1.407  1.00  0.00           H  
ATOM    288  HG3 LYS A  17      13.431   3.316   0.376  1.00  0.00           H  
ATOM    289  HD2 LYS A  17      10.573   4.360   0.918  1.00  0.00           H  
ATOM    290  HD3 LYS A  17      12.044   4.941   1.692  1.00  0.00           H  
ATOM    291  HE2 LYS A  17      12.940   5.750  -0.544  1.00  0.00           H  
ATOM    292  HE3 LYS A  17      11.462   5.190  -1.339  1.00  0.00           H  
ATOM    293  HZ1 LYS A  17      11.608   7.248   0.791  1.00  0.00           H  
ATOM    294  HZ2 LYS A  17      11.379   7.530  -0.802  1.00  0.00           H  
ATOM    295  N   GLN A  18       8.465   1.445  -2.276  1.00  0.00           N  
ATOM    296  CA  GLN A  18       7.740   0.631  -3.308  1.00  0.00           C  
ATOM    297  C   GLN A  18       7.806  -0.938  -3.033  1.00  0.00           C  
ATOM    298  O   GLN A  18       7.679  -1.767  -3.936  1.00  0.00           O  
ATOM    299  CB  GLN A  18       7.965   1.188  -4.748  1.00  0.00           C  
ATOM    300  CG  GLN A  18       8.812   0.423  -5.781  1.00  0.00           C  
ATOM    301  CD  GLN A  18      10.273   0.159  -5.403  1.00  0.00           C  
ATOM    302  OE1 GLN A  18      11.131   1.036  -5.505  1.00  0.00           O  
ATOM    303  NE2 GLN A  18      10.577  -1.030  -4.907  1.00  0.00           N  
ATOM    304  H   GLN A  18       8.051   2.287  -1.831  1.00  0.00           H  
ATOM    305  HA  GLN A  18       6.690   0.843  -3.106  1.00  0.00           H  
ATOM    306  HB2 GLN A  18       6.965   1.296  -5.209  1.00  0.00           H  
ATOM    307  HB3 GLN A  18       8.330   2.234  -4.705  1.00  0.00           H  
ATOM    308  HG2 GLN A  18       8.293  -0.514  -6.044  1.00  0.00           H  
ATOM    309  HG3 GLN A  18       8.807   1.027  -6.702  1.00  0.00           H  
ATOM    310 HE21 GLN A  18       9.773  -1.643  -4.732  1.00  0.00           H  
ATOM    311 HE22 GLN A  18      11.370  -0.972  -4.266  1.00  0.00           H  
ATOM    312  N   LEU A  19       7.946  -1.305  -1.730  1.00  0.00           N  
ATOM    313  CA  LEU A  19       8.057  -2.658  -1.154  1.00  0.00           C  
ATOM    314  C   LEU A  19       9.193  -3.462  -1.843  1.00  0.00           C  
ATOM    315  O   LEU A  19       8.958  -4.425  -2.578  1.00  0.00           O  
ATOM    316  CB  LEU A  19       6.651  -3.236  -0.876  1.00  0.00           C  
ATOM    317  CG  LEU A  19       6.505  -4.738  -0.520  1.00  0.00           C  
ATOM    318  CD1 LEU A  19       7.273  -5.120   0.761  1.00  0.00           C  
ATOM    319  CD2 LEU A  19       5.015  -5.101  -0.384  1.00  0.00           C  
ATOM    320  H   LEU A  19       7.957  -0.524  -1.085  1.00  0.00           H  
ATOM    321  HA  LEU A  19       8.436  -2.492  -0.129  1.00  0.00           H  
ATOM    322  HB2 LEU A  19       6.253  -2.643  -0.021  1.00  0.00           H  
ATOM    323  HB3 LEU A  19       5.991  -2.985  -1.719  1.00  0.00           H  
ATOM    324  HG  LEU A  19       6.908  -5.341  -1.354  1.00  0.00           H  
ATOM    325 HD11 LEU A  19       6.921  -4.544   1.637  1.00  0.00           H  
ATOM    326 HD12 LEU A  19       8.356  -4.926   0.658  1.00  0.00           H  
ATOM    327 HD13 LEU A  19       7.164  -6.193   1.002  1.00  0.00           H  
ATOM    328 HD21 LEU A  19       4.457  -4.870  -1.311  1.00  0.00           H  
ATOM    329 HD22 LEU A  19       4.872  -6.178  -0.183  1.00  0.00           H  
ATOM    330 HD23 LEU A  19       4.526  -4.542   0.435  1.00  0.00           H  
ATOM    331  N   GLU A  20      10.438  -3.001  -1.562  1.00  0.00           N  
ATOM    332  CA  GLU A  20      11.689  -3.639  -2.078  1.00  0.00           C  
ATOM    333  C   GLU A  20      11.810  -5.152  -1.710  1.00  0.00           C  
ATOM    334  O   GLU A  20      11.692  -5.555  -0.551  1.00  0.00           O  
ATOM    335  CB  GLU A  20      12.967  -2.925  -1.541  1.00  0.00           C  
ATOM    336  CG  GLU A  20      13.123  -1.412  -1.813  1.00  0.00           C  
ATOM    337  CD  GLU A  20      14.430  -0.840  -1.258  1.00  0.00           C  
ATOM    338  OE1 GLU A  20      14.531  -0.347  -0.135  1.00  0.00           O  
ATOM    339  OE2 GLU A  20      15.463  -0.941  -2.155  1.00  0.00           O  
ATOM    340  H   GLU A  20      10.396  -2.012  -1.234  1.00  0.00           H  
ATOM    341  HA  GLU A  20      11.670  -3.537  -3.182  1.00  0.00           H  
ATOM    342  HB2 GLU A  20      13.041  -3.086  -0.447  1.00  0.00           H  
ATOM    343  HB3 GLU A  20      13.855  -3.435  -1.963  1.00  0.00           H  
ATOM    344  HG2 GLU A  20      13.052  -1.178  -2.892  1.00  0.00           H  
ATOM    345  HG3 GLU A  20      12.289  -0.879  -1.330  1.00  0.00           H  
ATOM    346  HE2 GLU A  20      15.186  -1.354  -2.977  1.00  0.00           H  
TER     347      GLU A  20                                                      
MASTER      129    0    0    1    0    0    0    6  165    1    0    2          
END