HEADER    IMMUNE SYSTEM                           05-SEP-14   2MUA              
TITLE     SHIFTING THE POLARITY OF SOME CRITICAL RESIDUES IN MALARIAL PEPTIDES  
TITLE    2 BINDING TO HOST CELLS IS A KEY FACTOR IN BREAKING CONSERVED ANTIGENS 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: RING-INFECTED ERYTHROCYTE SURFACE ANTIGEN;                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 180-200;                                      
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM;                          
SOURCE   4 ORGANISM_TAXID: 5837                                                 
KEYWDS    IMMUNE SYSTEM                                                         
EXPDTA    SOLUTION NMR                                                          
AUTHOR    G.CIFUENTES,A.BERMUDEZ,R.RODRIGUEZ,M.PATARROYO                        
REVDAT   1   16-SEP-15 2MUA    0                                                
JRNL        AUTH   G.CIFUENTES,A.BERMUDEZ,R.RODRIGUEZ,M.A.PATARROYO,            
JRNL        AUTH 2 M.E.PATARROYO                                                
JRNL        TITL   SHIFTING THE POLARITY OF SOME CRITICAL RESIDUES IN MALARIAL  
JRNL        TITL 2 PEPTIDES' BINDING TO HOST CELLS IS A KEY FACTOR IN BREAKING  
JRNL        TITL 3 CONSERVED ANTIGENS' CODE OF SILENCE.                         
JRNL        REF    MEDICINAL CHEMISTRY           V.   4   278 2008              
JRNL        REFN                   ISSN 1573-4064                               
JRNL        PMID   18473921                                                     
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 2MUA COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-SEP-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB104053.                                      
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                : 10-12 MM PROTEIN,                  
REMARK 210                                   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    : 500 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 LEAST          
REMARK 210                                   RESTRAINT VIOLATIONS               
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  19   CD    GLU A  19   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   4   NE  -  CZ  -  NH1 ANGL. DEV. =   3.8 DEGREES          
REMARK 500    ASP A   8   CB  -  CG  -  OD1 ANGL. DEV. =   6.2 DEGREES          
REMARK 500    ASP A   8   CB  -  CG  -  OD2 ANGL. DEV. =  -6.8 DEGREES          
REMARK 500    TRP A  17   CD1 -  NE1 -  CE2 ANGL. DEV. =  -5.5 DEGREES          
REMARK 500    ASP A  18   CB  -  CG  -  OD2 ANGL. DEV. =  -6.0 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   2       85.50     67.98                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 25204   RELATED DB: BMRB                                 
DBREF  2MUA A    1    21  UNP    P13830   RESA_PLAFF     180    200             
SEQADV 2MUA TYR A    1  UNP  P13830    ASN   180 CONFLICT                       
SEQRES   1 A   21  TYR LEU GLY ARG SER GLY GLY ASP ILE ILE LYS LYS MET          
SEQRES   2 A   21  GLN THR LEU TRP ASP GLU ILE MET                              
HELIX    1   1 ARG A    4  MET A   21  1                                  18    
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   TYR A   1     -12.896   2.302  -1.400  1.00  0.00           N  
ATOM      2  CA  TYR A   1     -14.162   2.015  -2.137  1.00  0.00           C  
ATOM      3  C   TYR A   1     -14.364   0.478  -2.231  1.00  0.00           C  
ATOM      4  O   TYR A   1     -13.565  -0.229  -2.853  1.00  0.00           O  
ATOM      5  CB  TYR A   1     -14.141   2.659  -3.555  1.00  0.00           C  
ATOM      6  CG  TYR A   1     -14.234   4.198  -3.586  1.00  0.00           C  
ATOM      7  CD1 TYR A   1     -15.478   4.834  -3.492  1.00  0.00           C  
ATOM      8  CD2 TYR A   1     -13.077   4.976  -3.715  1.00  0.00           C  
ATOM      9  CE1 TYR A   1     -15.561   6.225  -3.520  1.00  0.00           C  
ATOM     10  CE2 TYR A   1     -13.162   6.366  -3.741  1.00  0.00           C  
ATOM     11  CZ  TYR A   1     -14.404   6.990  -3.644  1.00  0.00           C  
ATOM     12  OH  TYR A   1     -14.487   8.360  -3.672  1.00  0.00           O  
ATOM     13  H1  TYR A   1     -11.993   2.347  -1.885  1.00  0.00           H  
ATOM     14  HA  TYR A   1     -15.020   2.474  -1.605  1.00  0.00           H  
ATOM     15  HB2 TYR A   1     -13.246   2.317  -4.113  1.00  0.00           H  
ATOM     16  HB3 TYR A   1     -14.986   2.256  -4.146  1.00  0.00           H  
ATOM     17  HD1 TYR A   1     -16.387   4.255  -3.398  1.00  0.00           H  
ATOM     18  HD2 TYR A   1     -12.107   4.507  -3.793  1.00  0.00           H  
ATOM     19  HE1 TYR A   1     -16.526   6.706  -3.446  1.00  0.00           H  
ATOM     20  HE2 TYR A   1     -12.263   6.957  -3.839  1.00  0.00           H  
ATOM     21  HH  TYR A   1     -13.604   8.725  -3.763  1.00  0.00           H  
ATOM     22  N   LEU A   2     -15.454  -0.020  -1.606  1.00  0.00           N  
ATOM     23  CA  LEU A   2     -15.834  -1.466  -1.570  1.00  0.00           C  
ATOM     24  C   LEU A   2     -14.801  -2.270  -0.721  1.00  0.00           C  
ATOM     25  O   LEU A   2     -13.833  -2.819  -1.258  1.00  0.00           O  
ATOM     26  CB  LEU A   2     -16.138  -2.055  -2.989  1.00  0.00           C  
ATOM     27  CG  LEU A   2     -16.992  -3.351  -3.119  1.00  0.00           C  
ATOM     28  CD1 LEU A   2     -16.304  -4.617  -2.570  1.00  0.00           C  
ATOM     29  CD2 LEU A   2     -18.414  -3.209  -2.539  1.00  0.00           C  
ATOM     30  H   LEU A   2     -16.026   0.689  -1.134  1.00  0.00           H  
ATOM     31  HA  LEU A   2     -16.799  -1.482  -1.030  1.00  0.00           H  
ATOM     32  HB2 LEU A   2     -16.661  -1.279  -3.581  1.00  0.00           H  
ATOM     33  HB3 LEU A   2     -15.188  -2.204  -3.537  1.00  0.00           H  
ATOM     34  HG  LEU A   2     -17.117  -3.520  -4.205  1.00  0.00           H  
ATOM     35 HD11 LEU A   2     -16.208  -4.598  -1.469  1.00  0.00           H  
ATOM     36 HD12 LEU A   2     -16.871  -5.531  -2.829  1.00  0.00           H  
ATOM     37 HD13 LEU A   2     -15.289  -4.742  -2.988  1.00  0.00           H  
ATOM     38 HD21 LEU A   2     -18.409  -3.101  -1.438  1.00  0.00           H  
ATOM     39 HD22 LEU A   2     -18.937  -2.328  -2.954  1.00  0.00           H  
ATOM     40 HD23 LEU A   2     -19.039  -4.091  -2.774  1.00  0.00           H  
ATOM     41  N   GLY A   3     -15.016  -2.300   0.609  1.00  0.00           N  
ATOM     42  CA  GLY A   3     -14.112  -3.028   1.556  1.00  0.00           C  
ATOM     43  C   GLY A   3     -12.664  -2.486   1.647  1.00  0.00           C  
ATOM     44  O   GLY A   3     -11.721  -3.237   1.388  1.00  0.00           O  
ATOM     45  H   GLY A   3     -15.911  -1.853   0.851  1.00  0.00           H  
ATOM     46  HA2 GLY A   3     -14.504  -3.099   2.597  1.00  0.00           H  
ATOM     47  HA3 GLY A   3     -14.094  -4.077   1.221  1.00  0.00           H  
ATOM     48  N   ARG A   4     -12.513  -1.197   2.019  1.00  0.00           N  
ATOM     49  CA  ARG A   4     -11.199  -0.497   2.162  1.00  0.00           C  
ATOM     50  C   ARG A   4     -10.164  -0.674   0.997  1.00  0.00           C  
ATOM     51  O   ARG A   4      -9.048  -1.159   1.207  1.00  0.00           O  
ATOM     52  CB  ARG A   4     -10.608  -0.702   3.589  1.00  0.00           C  
ATOM     53  CG  ARG A   4     -10.205  -2.135   4.015  1.00  0.00           C  
ATOM     54  CD  ARG A   4      -9.491  -2.180   5.381  1.00  0.00           C  
ATOM     55  NE  ARG A   4      -9.015  -3.553   5.678  1.00  0.00           N  
ATOM     56  CZ  ARG A   4      -8.048  -3.856   6.566  1.00  0.00           C  
ATOM     57  NH1 ARG A   4      -7.402  -2.954   7.302  1.00  0.00           N  
ATOM     58  NH2 ARG A   4      -7.721  -5.127   6.716  1.00  0.00           N  
ATOM     59  H   ARG A   4     -13.396  -0.708   2.201  1.00  0.00           H  
ATOM     60  HA  ARG A   4     -11.460   0.578   2.135  1.00  0.00           H  
ATOM     61  HB2 ARG A   4      -9.725  -0.042   3.686  1.00  0.00           H  
ATOM     62  HB3 ARG A   4     -11.327  -0.306   4.332  1.00  0.00           H  
ATOM     63  HG2 ARG A   4     -11.105  -2.778   4.046  1.00  0.00           H  
ATOM     64  HG3 ARG A   4      -9.553  -2.574   3.239  1.00  0.00           H  
ATOM     65  HD2 ARG A   4      -8.645  -1.467   5.377  1.00  0.00           H  
ATOM     66  HD3 ARG A   4     -10.176  -1.844   6.183  1.00  0.00           H  
ATOM     67 HH11 ARG A   4      -7.672  -1.973   7.169  1.00  0.00           H  
ATOM     68 HH12 ARG A   4      -6.685  -3.312   7.943  1.00  0.00           H  
ATOM     69 HH21 ARG A   4      -8.232  -5.804   6.138  1.00  0.00           H  
ATOM     70 HH22 ARG A   4      -6.982  -5.334   7.397  1.00  0.00           H  
ATOM     71  N   SER A   5     -10.547  -0.250  -0.225  1.00  0.00           N  
ATOM     72  CA  SER A   5      -9.665  -0.308  -1.424  1.00  0.00           C  
ATOM     73  C   SER A   5      -8.597   0.829  -1.454  1.00  0.00           C  
ATOM     74  O   SER A   5      -7.406   0.520  -1.543  1.00  0.00           O  
ATOM     75  CB  SER A   5     -10.450  -0.404  -2.759  1.00  0.00           C  
ATOM     76  OG  SER A   5      -9.564  -0.673  -3.840  1.00  0.00           O  
ATOM     77  H   SER A   5     -11.498   0.117  -0.247  1.00  0.00           H  
ATOM     78  HA  SER A   5      -9.133  -1.266  -1.344  1.00  0.00           H  
ATOM     79  HB2 SER A   5     -11.197  -1.219  -2.734  1.00  0.00           H  
ATOM     80  HB3 SER A   5     -11.008   0.522  -2.988  1.00  0.00           H  
ATOM     81  HG  SER A   5      -8.949   0.064  -3.868  1.00  0.00           H  
ATOM     82  N   GLY A   6      -9.011   2.114  -1.376  1.00  0.00           N  
ATOM     83  CA  GLY A   6      -8.085   3.275  -1.352  1.00  0.00           C  
ATOM     84  C   GLY A   6      -7.009   3.305  -0.240  1.00  0.00           C  
ATOM     85  O   GLY A   6      -5.826   3.458  -0.554  1.00  0.00           O  
ATOM     86  H   GLY A   6     -10.027   2.236  -1.317  1.00  0.00           H  
ATOM     87  HA2 GLY A   6      -7.591   3.351  -2.339  1.00  0.00           H  
ATOM     88  HA3 GLY A   6      -8.692   4.196  -1.274  1.00  0.00           H  
ATOM     89  N   GLY A   7      -7.415   3.150   1.036  1.00  0.00           N  
ATOM     90  CA  GLY A   7      -6.476   3.113   2.188  1.00  0.00           C  
ATOM     91  C   GLY A   7      -5.396   2.002   2.157  1.00  0.00           C  
ATOM     92  O   GLY A   7      -4.218   2.297   2.371  1.00  0.00           O  
ATOM     93  H   GLY A   7      -8.406   2.910   1.148  1.00  0.00           H  
ATOM     94  HA2 GLY A   7      -5.983   4.100   2.279  1.00  0.00           H  
ATOM     95  HA3 GLY A   7      -7.065   3.005   3.117  1.00  0.00           H  
ATOM     96  N   ASP A   8      -5.804   0.747   1.880  1.00  0.00           N  
ATOM     97  CA  ASP A   8      -4.876  -0.409   1.769  1.00  0.00           C  
ATOM     98  C   ASP A   8      -3.874  -0.324   0.576  1.00  0.00           C  
ATOM     99  O   ASP A   8      -2.725  -0.730   0.755  1.00  0.00           O  
ATOM    100  CB  ASP A   8      -5.644  -1.761   1.734  1.00  0.00           C  
ATOM    101  CG  ASP A   8      -6.357  -2.197   3.027  1.00  0.00           C  
ATOM    102  OD1 ASP A   8      -6.310  -1.579   4.091  1.00  0.00           O  
ATOM    103  OD2 ASP A   8      -7.043  -3.370   2.852  1.00  0.00           O  
ATOM    104  H   ASP A   8      -6.803   0.641   1.702  1.00  0.00           H  
ATOM    105  HA  ASP A   8      -4.273  -0.397   2.690  1.00  0.00           H  
ATOM    106  HB2 ASP A   8      -6.373  -1.759   0.901  1.00  0.00           H  
ATOM    107  HB3 ASP A   8      -4.936  -2.575   1.486  1.00  0.00           H  
ATOM    108  HD2 ASP A   8      -7.487  -3.651   3.655  1.00  0.00           H  
ATOM    109  N   ILE A   9      -4.272   0.198  -0.610  1.00  0.00           N  
ATOM    110  CA  ILE A   9      -3.370   0.362  -1.789  1.00  0.00           C  
ATOM    111  C   ILE A   9      -2.154   1.293  -1.473  1.00  0.00           C  
ATOM    112  O   ILE A   9      -1.021   0.885  -1.739  1.00  0.00           O  
ATOM    113  CB  ILE A   9      -4.235   0.694  -3.062  1.00  0.00           C  
ATOM    114  CG1 ILE A   9      -5.033  -0.545  -3.590  1.00  0.00           C  
ATOM    115  CG2 ILE A   9      -3.468   1.386  -4.222  1.00  0.00           C  
ATOM    116  CD1 ILE A   9      -4.280  -1.580  -4.446  1.00  0.00           C  
ATOM    117  H   ILE A   9      -5.238   0.534  -0.651  1.00  0.00           H  
ATOM    118  HA  ILE A   9      -2.915  -0.624  -1.938  1.00  0.00           H  
ATOM    119  HB  ILE A   9      -4.998   1.437  -2.757  1.00  0.00           H  
ATOM    120 HG12 ILE A   9      -5.502  -1.107  -2.764  1.00  0.00           H  
ATOM    121 HG13 ILE A   9      -5.900  -0.155  -4.145  1.00  0.00           H  
ATOM    122 HG21 ILE A   9      -3.062   2.368  -3.916  1.00  0.00           H  
ATOM    123 HG22 ILE A   9      -2.613   0.780  -4.573  1.00  0.00           H  
ATOM    124 HG23 ILE A   9      -4.122   1.576  -5.093  1.00  0.00           H  
ATOM    125 HD11 ILE A   9      -3.414  -2.005  -3.906  1.00  0.00           H  
ATOM    126 HD12 ILE A   9      -4.940  -2.423  -4.720  1.00  0.00           H  
ATOM    127 HD13 ILE A   9      -3.906  -1.145  -5.391  1.00  0.00           H  
ATOM    128  N   ILE A  10      -2.375   2.492  -0.893  1.00  0.00           N  
ATOM    129  CA  ILE A  10      -1.274   3.424  -0.501  1.00  0.00           C  
ATOM    130  C   ILE A  10      -0.335   2.770   0.581  1.00  0.00           C  
ATOM    131  O   ILE A  10       0.881   2.960   0.498  1.00  0.00           O  
ATOM    132  CB  ILE A  10      -1.873   4.844  -0.151  1.00  0.00           C  
ATOM    133  CG1 ILE A  10      -2.285   5.676  -1.412  1.00  0.00           C  
ATOM    134  CG2 ILE A  10      -0.917   5.734   0.682  1.00  0.00           C  
ATOM    135  CD1 ILE A  10      -3.636   5.340  -2.060  1.00  0.00           C  
ATOM    136  H   ILE A  10      -3.323   2.834  -1.055  1.00  0.00           H  
ATOM    137  HA  ILE A  10      -0.640   3.562  -1.395  1.00  0.00           H  
ATOM    138  HB  ILE A  10      -2.768   4.706   0.489  1.00  0.00           H  
ATOM    139 HG12 ILE A  10      -2.342   6.754  -1.163  1.00  0.00           H  
ATOM    140 HG13 ILE A  10      -1.490   5.610  -2.178  1.00  0.00           H  
ATOM    141 HG21 ILE A  10      -0.670   5.265   1.653  1.00  0.00           H  
ATOM    142 HG22 ILE A  10       0.035   5.921   0.152  1.00  0.00           H  
ATOM    143 HG23 ILE A  10      -1.369   6.714   0.923  1.00  0.00           H  
ATOM    144 HD11 ILE A  10      -3.831   6.001  -2.924  1.00  0.00           H  
ATOM    145 HD12 ILE A  10      -4.469   5.489  -1.350  1.00  0.00           H  
ATOM    146 HD13 ILE A  10      -3.684   4.303  -2.434  1.00  0.00           H  
ATOM    147  N   LYS A  11      -0.885   2.020   1.565  1.00  0.00           N  
ATOM    148  CA  LYS A  11      -0.101   1.306   2.607  1.00  0.00           C  
ATOM    149  C   LYS A  11       0.859   0.231   2.008  1.00  0.00           C  
ATOM    150  O   LYS A  11       2.026   0.186   2.409  1.00  0.00           O  
ATOM    151  CB  LYS A  11      -1.032   0.702   3.696  1.00  0.00           C  
ATOM    152  CG  LYS A  11      -1.774   1.705   4.617  1.00  0.00           C  
ATOM    153  CD  LYS A  11      -1.052   2.121   5.919  1.00  0.00           C  
ATOM    154  CE  LYS A  11       0.202   2.998   5.739  1.00  0.00           C  
ATOM    155  NZ  LYS A  11       0.726   3.464   7.035  1.00  0.00           N  
ATOM    156  H   LYS A  11      -1.901   1.934   1.513  1.00  0.00           H  
ATOM    157  HA  LYS A  11       0.531   2.067   3.073  1.00  0.00           H  
ATOM    158  HB2 LYS A  11      -1.786   0.059   3.202  1.00  0.00           H  
ATOM    159  HB3 LYS A  11      -0.462  -0.001   4.334  1.00  0.00           H  
ATOM    160  HG2 LYS A  11      -2.083   2.604   4.052  1.00  0.00           H  
ATOM    161  HG3 LYS A  11      -2.728   1.232   4.917  1.00  0.00           H  
ATOM    162  HD2 LYS A  11      -1.786   2.667   6.543  1.00  0.00           H  
ATOM    163  HD3 LYS A  11      -0.797   1.215   6.502  1.00  0.00           H  
ATOM    164  HE2 LYS A  11       0.998   2.433   5.222  1.00  0.00           H  
ATOM    165  HE3 LYS A  11      -0.026   3.875   5.105  1.00  0.00           H  
ATOM    166  HZ2 LYS A  11       1.009   2.662   7.609  1.00  0.00           H  
ATOM    167  HZ3 LYS A  11       1.579   4.016   6.892  1.00  0.00           H  
ATOM    168  N   LYS A  12       0.382  -0.609   1.057  1.00  0.00           N  
ATOM    169  CA  LYS A  12       1.215  -1.633   0.377  1.00  0.00           C  
ATOM    170  C   LYS A  12       2.268  -1.015  -0.588  1.00  0.00           C  
ATOM    171  O   LYS A  12       3.376  -1.553  -0.651  1.00  0.00           O  
ATOM    172  CB  LYS A  12       0.359  -2.739  -0.306  1.00  0.00           C  
ATOM    173  CG  LYS A  12      -0.154  -3.877   0.610  1.00  0.00           C  
ATOM    174  CD  LYS A  12      -1.382  -3.539   1.484  1.00  0.00           C  
ATOM    175  CE  LYS A  12      -1.860  -4.675   2.411  1.00  0.00           C  
ATOM    176  NZ  LYS A  12      -2.484  -5.799   1.687  1.00  0.00           N  
ATOM    177  H   LYS A  12      -0.589  -0.446   0.785  1.00  0.00           H  
ATOM    178  HA  LYS A  12       1.814  -2.089   1.176  1.00  0.00           H  
ATOM    179  HB2 LYS A  12      -0.475  -2.295  -0.883  1.00  0.00           H  
ATOM    180  HB3 LYS A  12       0.981  -3.237  -1.076  1.00  0.00           H  
ATOM    181  HG2 LYS A  12      -0.415  -4.738  -0.035  1.00  0.00           H  
ATOM    182  HG3 LYS A  12       0.674  -4.241   1.246  1.00  0.00           H  
ATOM    183  HD2 LYS A  12      -1.146  -2.666   2.118  1.00  0.00           H  
ATOM    184  HD3 LYS A  12      -2.220  -3.216   0.838  1.00  0.00           H  
ATOM    185  HE2 LYS A  12      -1.021  -5.051   3.025  1.00  0.00           H  
ATOM    186  HE3 LYS A  12      -2.597  -4.271   3.129  1.00  0.00           H  
ATOM    187  HZ2 LYS A  12      -2.766  -6.531   2.349  1.00  0.00           H  
ATOM    188  HZ3 LYS A  12      -1.799  -6.240   1.063  1.00  0.00           H  
ATOM    189  N   MET A  13       1.949   0.069  -1.338  1.00  0.00           N  
ATOM    190  CA  MET A  13       2.917   0.761  -2.236  1.00  0.00           C  
ATOM    191  C   MET A  13       4.120   1.337  -1.414  1.00  0.00           C  
ATOM    192  O   MET A  13       5.280   1.114  -1.775  1.00  0.00           O  
ATOM    193  CB  MET A  13       2.239   1.837  -3.122  1.00  0.00           C  
ATOM    194  CG  MET A  13       1.312   1.285  -4.216  1.00  0.00           C  
ATOM    195  SD  MET A  13       1.045   2.558  -5.471  1.00  0.00           S  
ATOM    196  CE  MET A  13       0.076   1.641  -6.685  1.00  0.00           C  
ATOM    197  H   MET A  13       0.995   0.409  -1.218  1.00  0.00           H  
ATOM    198  HA  MET A  13       3.323  -0.007  -2.902  1.00  0.00           H  
ATOM    199  HB2 MET A  13       1.698   2.580  -2.506  1.00  0.00           H  
ATOM    200  HB3 MET A  13       3.031   2.412  -3.637  1.00  0.00           H  
ATOM    201  HG2 MET A  13       1.764   0.391  -4.681  1.00  0.00           H  
ATOM    202  HG3 MET A  13       0.332   0.968  -3.818  1.00  0.00           H  
ATOM    203  HE1 MET A  13       0.643   0.774  -7.069  1.00  0.00           H  
ATOM    204  HE2 MET A  13      -0.865   1.271  -6.241  1.00  0.00           H  
ATOM    205  HE3 MET A  13      -0.182   2.288  -7.542  1.00  0.00           H  
ATOM    206  N   GLN A  14       3.819   2.024  -0.287  1.00  0.00           N  
ATOM    207  CA  GLN A  14       4.808   2.595   0.659  1.00  0.00           C  
ATOM    208  C   GLN A  14       5.893   1.570   1.102  1.00  0.00           C  
ATOM    209  O   GLN A  14       7.084   1.841   0.928  1.00  0.00           O  
ATOM    210  CB  GLN A  14       4.023   3.185   1.870  1.00  0.00           C  
ATOM    211  CG  GLN A  14       3.619   4.675   1.758  1.00  0.00           C  
ATOM    212  CD  GLN A  14       4.784   5.687   1.750  1.00  0.00           C  
ATOM    213  OE1 GLN A  14       5.833   5.488   2.363  1.00  0.00           O  
ATOM    214  NE2 GLN A  14       4.614   6.809   1.067  1.00  0.00           N  
ATOM    215  H   GLN A  14       2.824   2.242  -0.194  1.00  0.00           H  
ATOM    216  HA  GLN A  14       5.325   3.419   0.149  1.00  0.00           H  
ATOM    217  HB2 GLN A  14       3.108   2.596   2.076  1.00  0.00           H  
ATOM    218  HB3 GLN A  14       4.608   3.031   2.790  1.00  0.00           H  
ATOM    219  HG2 GLN A  14       2.977   4.810   0.865  1.00  0.00           H  
ATOM    220  HG3 GLN A  14       2.964   4.924   2.613  1.00  0.00           H  
ATOM    221 HE21 GLN A  14       3.716   6.920   0.582  1.00  0.00           H  
ATOM    222 HE22 GLN A  14       5.394   7.475   1.077  1.00  0.00           H  
ATOM    223  N   THR A  15       5.467   0.405   1.636  1.00  0.00           N  
ATOM    224  CA  THR A  15       6.408  -0.681   2.050  1.00  0.00           C  
ATOM    225  C   THR A  15       7.012  -1.529   0.891  1.00  0.00           C  
ATOM    226  O   THR A  15       8.050  -2.156   1.122  1.00  0.00           O  
ATOM    227  CB  THR A  15       5.837  -1.521   3.205  1.00  0.00           C  
ATOM    228  OG1 THR A  15       6.825  -2.400   3.732  1.00  0.00           O  
ATOM    229  CG2 THR A  15       4.595  -2.346   2.847  1.00  0.00           C  
ATOM    230  H   THR A  15       4.443   0.345   1.733  1.00  0.00           H  
ATOM    231  HA  THR A  15       7.269  -0.171   2.500  1.00  0.00           H  
ATOM    232  HB  THR A  15       5.616  -0.793   3.995  1.00  0.00           H  
ATOM    233  HG1 THR A  15       6.420  -2.832   4.487  1.00  0.00           H  
ATOM    234 HG21 THR A  15       3.790  -1.700   2.459  1.00  0.00           H  
ATOM    235 HG22 THR A  15       4.831  -3.087   2.061  1.00  0.00           H  
ATOM    236 HG23 THR A  15       4.212  -2.886   3.728  1.00  0.00           H  
ATOM    237  N   LEU A  16       6.403  -1.575  -0.322  1.00  0.00           N  
ATOM    238  CA  LEU A  16       6.950  -2.313  -1.504  1.00  0.00           C  
ATOM    239  C   LEU A  16       8.404  -1.818  -1.781  1.00  0.00           C  
ATOM    240  O   LEU A  16       9.360  -2.595  -1.771  1.00  0.00           O  
ATOM    241  CB  LEU A  16       6.020  -2.092  -2.747  1.00  0.00           C  
ATOM    242  CG  LEU A  16       5.124  -3.303  -3.132  1.00  0.00           C  
ATOM    243  CD1 LEU A  16       4.007  -2.889  -4.109  1.00  0.00           C  
ATOM    244  CD2 LEU A  16       5.941  -4.465  -3.738  1.00  0.00           C  
ATOM    245  H   LEU A  16       5.464  -1.171  -0.352  1.00  0.00           H  
ATOM    246  HA  LEU A  16       6.950  -3.389  -1.258  1.00  0.00           H  
ATOM    247  HB2 LEU A  16       5.391  -1.193  -2.589  1.00  0.00           H  
ATOM    248  HB3 LEU A  16       6.615  -1.783  -3.632  1.00  0.00           H  
ATOM    249  HG  LEU A  16       4.630  -3.674  -2.215  1.00  0.00           H  
ATOM    250 HD11 LEU A  16       3.338  -2.132  -3.663  1.00  0.00           H  
ATOM    251 HD12 LEU A  16       3.365  -3.747  -4.384  1.00  0.00           H  
ATOM    252 HD13 LEU A  16       4.408  -2.463  -5.048  1.00  0.00           H  
ATOM    253 HD21 LEU A  16       6.716  -4.835  -3.041  1.00  0.00           H  
ATOM    254 HD22 LEU A  16       5.299  -5.332  -3.982  1.00  0.00           H  
ATOM    255 HD23 LEU A  16       6.459  -4.168  -4.669  1.00  0.00           H  
ATOM    256  N   TRP A  17       8.514  -0.488  -1.943  1.00  0.00           N  
ATOM    257  CA  TRP A  17       9.785   0.228  -2.154  1.00  0.00           C  
ATOM    258  C   TRP A  17      10.597   0.415  -0.833  1.00  0.00           C  
ATOM    259  O   TRP A  17      11.824   0.491  -0.936  1.00  0.00           O  
ATOM    260  CB  TRP A  17       9.640   1.582  -2.923  1.00  0.00           C  
ATOM    261  CG  TRP A  17       8.264   2.078  -3.407  1.00  0.00           C  
ATOM    262  CD1 TRP A  17       7.466   1.475  -4.391  1.00  0.00           C  
ATOM    263  CD2 TRP A  17       7.538   3.157  -2.963  1.00  0.00           C  
ATOM    264  NE1 TRP A  17       6.290   2.210  -4.647  1.00  0.00           N  
ATOM    265  CE2 TRP A  17       6.362   3.259  -3.744  1.00  0.00           C  
ATOM    266  CE3 TRP A  17       7.723   3.978  -1.833  1.00  0.00           C  
ATOM    267  CZ2 TRP A  17       5.385   4.231  -3.427  1.00  0.00           C  
ATOM    268  CZ3 TRP A  17       6.768   4.958  -1.555  1.00  0.00           C  
ATOM    269  CH2 TRP A  17       5.614   5.084  -2.343  1.00  0.00           C  
ATOM    270  H   TRP A  17       7.608  -0.004  -1.933  1.00  0.00           H  
ATOM    271  HA  TRP A  17      10.388  -0.433  -2.789  1.00  0.00           H  
ATOM    272  HB2 TRP A  17      10.106   2.405  -2.348  1.00  0.00           H  
ATOM    273  HB3 TRP A  17      10.289   1.527  -3.816  1.00  0.00           H  
ATOM    274  HD1 TRP A  17       7.661   0.470  -4.722  1.00  0.00           H  
ATOM    275  HE1 TRP A  17       5.483   1.946  -5.222  1.00  0.00           H  
ATOM    276  HE3 TRP A  17       8.537   3.753  -1.161  1.00  0.00           H  
ATOM    277  HZ2 TRP A  17       4.466   4.275  -3.991  1.00  0.00           H  
ATOM    278  HZ3 TRP A  17       6.890   5.587  -0.686  1.00  0.00           H  
ATOM    279  HH2 TRP A  17       4.870   5.822  -2.081  1.00  0.00           H  
ATOM    280  N   ASP A  18       9.968   0.477   0.376  1.00  0.00           N  
ATOM    281  CA  ASP A  18      10.735   0.657   1.654  1.00  0.00           C  
ATOM    282  C   ASP A  18      11.660  -0.572   1.950  1.00  0.00           C  
ATOM    283  O   ASP A  18      12.857  -0.417   2.199  1.00  0.00           O  
ATOM    284  CB  ASP A  18       9.833   0.985   2.886  1.00  0.00           C  
ATOM    285  CG  ASP A  18      10.595   1.426   4.148  1.00  0.00           C  
ATOM    286  OD1 ASP A  18      10.841   0.671   5.089  1.00  0.00           O  
ATOM    287  OD2 ASP A  18      10.967   2.745   4.098  1.00  0.00           O  
ATOM    288  H   ASP A  18       8.941   0.553   0.289  1.00  0.00           H  
ATOM    289  HA  ASP A  18      11.309   1.586   1.531  1.00  0.00           H  
ATOM    290  HB2 ASP A  18       9.116   1.803   2.667  1.00  0.00           H  
ATOM    291  HB3 ASP A  18       9.227   0.099   3.151  1.00  0.00           H  
ATOM    292  HD2 ASP A  18      11.444   3.015   4.886  1.00  0.00           H  
ATOM    293  N   GLU A  19      11.057  -1.773   1.905  1.00  0.00           N  
ATOM    294  CA  GLU A  19      11.735  -3.066   2.107  1.00  0.00           C  
ATOM    295  C   GLU A  19      12.707  -3.536   0.980  1.00  0.00           C  
ATOM    296  O   GLU A  19      13.755  -4.100   1.305  1.00  0.00           O  
ATOM    297  CB  GLU A  19      10.650  -4.140   2.400  1.00  0.00           C  
ATOM    298  CG  GLU A  19       9.975  -4.049   3.791  1.00  0.00           C  
ATOM    299  CD  GLU A  19       9.216  -5.323   4.173  1.00  0.00           C  
ATOM    300  OE1 GLU A  19       9.697  -6.212   4.874  1.00  0.00           O  
ATOM    301  OE2 GLU A  19       7.950  -5.352   3.646  1.00  0.00           O  
ATOM    302  H   GLU A  19      10.052  -1.727   1.730  1.00  0.00           H  
ATOM    303  HA  GLU A  19      12.344  -2.953   3.010  1.00  0.00           H  
ATOM    304  HB2 GLU A  19       9.879  -4.150   1.605  1.00  0.00           H  
ATOM    305  HB3 GLU A  19      11.131  -5.125   2.325  1.00  0.00           H  
ATOM    306  HG2 GLU A  19      10.746  -3.834   4.548  1.00  0.00           H  
ATOM    307  HG3 GLU A  19       9.279  -3.196   3.863  1.00  0.00           H  
ATOM    308  HE2 GLU A  19       7.758  -4.567   3.128  1.00  0.00           H  
ATOM    309  N   ILE A  20      12.382  -3.317  -0.312  1.00  0.00           N  
ATOM    310  CA  ILE A  20      13.230  -3.726  -1.464  1.00  0.00           C  
ATOM    311  C   ILE A  20      14.502  -2.827  -1.584  1.00  0.00           C  
ATOM    312  O   ILE A  20      15.620  -3.334  -1.453  1.00  0.00           O  
ATOM    313  CB  ILE A  20      12.357  -3.890  -2.768  1.00  0.00           C  
ATOM    314  CG1 ILE A  20      11.296  -5.034  -2.636  1.00  0.00           C  
ATOM    315  CG2 ILE A  20      13.216  -4.135  -4.034  1.00  0.00           C  
ATOM    316  CD1 ILE A  20      10.223  -5.101  -3.737  1.00  0.00           C  
ATOM    317  H   ILE A  20      11.503  -2.830  -0.470  1.00  0.00           H  
ATOM    318  HA  ILE A  20      13.596  -4.727  -1.224  1.00  0.00           H  
ATOM    319  HB  ILE A  20      11.816  -2.938  -2.933  1.00  0.00           H  
ATOM    320 HG12 ILE A  20      11.805  -6.014  -2.568  1.00  0.00           H  
ATOM    321 HG13 ILE A  20      10.758  -4.929  -1.676  1.00  0.00           H  
ATOM    322 HG21 ILE A  20      13.924  -3.306  -4.213  1.00  0.00           H  
ATOM    323 HG22 ILE A  20      12.599  -4.206  -4.947  1.00  0.00           H  
ATOM    324 HG23 ILE A  20      13.808  -5.065  -3.951  1.00  0.00           H  
ATOM    325 HD11 ILE A  20       9.705  -4.134  -3.868  1.00  0.00           H  
ATOM    326 HD12 ILE A  20      10.649  -5.385  -4.716  1.00  0.00           H  
ATOM    327 HD13 ILE A  20       9.452  -5.853  -3.491  1.00  0.00           H  
ATOM    328  N   MET A  21      14.320  -1.522  -1.845  1.00  0.00           N  
ATOM    329  CA  MET A  21      15.401  -0.533  -1.945  1.00  0.00           C  
ATOM    330  C   MET A  21      15.649   0.050  -0.528  1.00  0.00           C  
ATOM    331  O   MET A  21      16.615  -0.318   0.141  1.00  0.00           O  
ATOM    332  CB  MET A  21      15.031   0.509  -3.033  1.00  0.00           C  
ATOM    333  CG  MET A  21      15.195   0.013  -4.479  1.00  0.00           C  
ATOM    334  SD  MET A  21      14.836   1.365  -5.623  1.00  0.00           S  
ATOM    335  CE  MET A  21      15.085   0.538  -7.206  1.00  0.00           C  
ATOM    336  H   MET A  21      13.385  -1.164  -1.710  1.00  0.00           H  
ATOM    337  HA  MET A  21      16.311  -1.047  -2.271  1.00  0.00           H  
ATOM    338  HB2 MET A  21      14.001   0.889  -2.888  1.00  0.00           H  
ATOM    339  HB3 MET A  21      15.669   1.390  -2.893  1.00  0.00           H  
ATOM    340  HG2 MET A  21      16.225  -0.349  -4.653  1.00  0.00           H  
ATOM    341  HG3 MET A  21      14.515  -0.834  -4.683  1.00  0.00           H  
ATOM    342  HE1 MET A  21      14.902   1.238  -8.041  1.00  0.00           H  
ATOM    343  HE2 MET A  21      16.120   0.160  -7.296  1.00  0.00           H  
ATOM    344  HE3 MET A  21      14.393  -0.317  -7.318  1.00  0.00           H  
TER     345      MET A  21                                                      
MASTER      130    0    0    1    0    0    0    6  170    1    0    2          
END