HEADER    PROTEIN BINDING                         01-SEP-14   2MTW              
TITLE     EVIDENCE SUPPORTING THE HYPOTHESIS THAT SPECIFICALLY MODIFYING A      
TITLE    2 MALARIA PEPTIDE TO FIT INTO HLA-DR 1*03 MOLECULES INDUCES ANTIBODY   
TITLE    3 PRODUCTION AND PROTECTION                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ERYTHROCYTE-BINDING ANTIGEN 175;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 1221-1239;                                    
COMPND   5 SYNONYM: EBA-175;                                                    
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM CAMP/MALAYSIA;            
SOURCE   4 ORGANISM_TAXID: 5835                                                 
KEYWDS    EBA-175, PROTEIN BINDING                                              
EXPDTA    SOLUTION NMR                                                          
AUTHOR    G.CIFUENTES,L.SALAZAR,L.VARGAS,C.PARRA,M.VANEGAS,J.CORTES,M.SANDOVAL, 
AUTHOR   2 M.E.PATARROYO                                                        
REVDAT   3   14-JUN-23 2MTW    1       REMARK SEQADV                            
REVDAT   2   11-FEB-15 2MTW    1       AUTHOR JRNL                              
REVDAT   1   04-FEB-15 2MTW    0                                                
JRNL        AUTH   G.CIFUENTES,L.SALAZAR,L.VARGAS,C.PARRA,M.VANEGAS,J.CORTES,   
JRNL        AUTH 2 M.SANDOVAL,M.E.PATARROYO                                     
JRNL        TITL   EVIDENCE SUPPORTING THE HYPOTHESIS THAT SPECIFICALLY         
JRNL        TITL 2 MODIFYING A MALARIA PEPTIDE TO FIT HLA-DR 1*03 MOLECULES     
JRNL        TITL 3 INDUCES ANTIBODY PRODUCTION AND PROTECTION                   
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : INSIGHT II, INSIGHT II                               
REMARK   3   AUTHORS     : ACCELRYS SOFTWARE INC. (INSIGHT II), ACCELRYS        
REMARK   3                 SOFTWARE INC. (INSIGHT II)                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2MTW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-SEP-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000104039.                                   
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 DMSO, DMSO                    
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                 : NULL                               
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY, DGSA-DISTANCE   
REMARK 210                                   GEOMETRY SIMULATED 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  11   CD    GLU A  11   OE2     0.119                       
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  12   NE  -  CZ  -  NH1 ANGL. DEV. =   3.8 DEGREES          
REMARK 500    ASP A  13   CB  -  CG  -  OD2 ANGL. DEV. =  -6.0 DEGREES          
REMARK 500    HIS A  17   ND1 -  CE1 -  NE2 ANGL. DEV. =   8.7 DEGREES          
REMARK 500    HIS A  20   ND1 -  CE1 -  NE2 ANGL. DEV. =   8.7 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    THR A   2      -71.36    -77.32                                   
REMARK 500    ASN A   3       69.34     67.60                                   
REMARK 500    GLN A   4      -65.47    -90.09                                   
REMARK 500    HIS A  17      -70.66    -96.44                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 25189   RELATED DB: BMRB                                 
DBREF  2MTW A    2    20  UNP    P19214   EBA1_PLAFC    1221   1239             
SEQADV 2MTW TYR A    1  UNP  P19214              INSERTION                      
SEQRES   1 A   20  TYR THR ASN GLN ASN ILE ASN ILE SER GLN GLU ARG ASP          
SEQRES   2 A   20  LEU GLN LYS HIS GLY PHE HIS                                  
HELIX    1   1 GLN A    4  GLN A   15  1                                  12    
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     -16.319  -1.334  -2.021  1.00  0.00           N  
ATOM      2  CA  TYR A   1     -17.031  -0.690  -0.882  1.00  0.00           C  
ATOM      3  C   TYR A   1     -16.054  -0.327   0.276  1.00  0.00           C  
ATOM      4  O   TYR A   1     -15.774   0.857   0.485  1.00  0.00           O  
ATOM      5  CB  TYR A   1     -18.264  -1.546  -0.499  1.00  0.00           C  
ATOM      6  CG  TYR A   1     -19.202  -0.942   0.564  1.00  0.00           C  
ATOM      7  CD1 TYR A   1     -20.128   0.046   0.210  1.00  0.00           C  
ATOM      8  CD2 TYR A   1     -19.136  -1.373   1.894  1.00  0.00           C  
ATOM      9  CE1 TYR A   1     -20.971   0.598   1.173  1.00  0.00           C  
ATOM     10  CE2 TYR A   1     -19.978  -0.819   2.856  1.00  0.00           C  
ATOM     11  CZ  TYR A   1     -20.895   0.166   2.496  1.00  0.00           C  
ATOM     12  OH  TYR A   1     -21.725   0.710   3.443  1.00  0.00           O  
ATOM     13  H1  TYR A   1     -16.209  -2.352  -2.084  1.00  0.00           H  
ATOM     14  HA  TYR A   1     -17.483   0.242  -1.221  1.00  0.00           H  
ATOM     15  HB2 TYR A   1     -18.865  -1.763  -1.409  1.00  0.00           H  
ATOM     16  HB3 TYR A   1     -17.884  -2.520  -0.165  1.00  0.00           H  
ATOM     17  HD1 TYR A   1     -20.196   0.393  -0.811  1.00  0.00           H  
ATOM     18  HD2 TYR A   1     -18.429  -2.135   2.190  1.00  0.00           H  
ATOM     19  HE1 TYR A   1     -21.681   1.362   0.890  1.00  0.00           H  
ATOM     20  HE2 TYR A   1     -19.916  -1.156   3.881  1.00  0.00           H  
ATOM     21  HH  TYR A   1     -22.287   1.367   3.026  1.00  0.00           H  
ATOM     22  N   THR A   2     -15.543  -1.336   1.004  1.00  0.00           N  
ATOM     23  CA  THR A   2     -14.602  -1.145   2.140  1.00  0.00           C  
ATOM     24  C   THR A   2     -13.153  -0.845   1.651  1.00  0.00           C  
ATOM     25  O   THR A   2     -12.686   0.289   1.792  1.00  0.00           O  
ATOM     26  CB  THR A   2     -14.760  -2.331   3.132  1.00  0.00           C  
ATOM     27  OG1 THR A   2     -16.079  -2.352   3.675  1.00  0.00           O  
ATOM     28  CG2 THR A   2     -13.774  -2.359   4.313  1.00  0.00           C  
ATOM     29  H   THR A   2     -15.894  -2.262   0.746  1.00  0.00           H  
ATOM     30  HA  THR A   2     -14.928  -0.284   2.727  1.00  0.00           H  
ATOM     31  HB  THR A   2     -14.614  -3.248   2.556  1.00  0.00           H  
ATOM     32  HG1 THR A   2     -16.172  -1.538   4.176  1.00  0.00           H  
ATOM     33 HG21 THR A   2     -13.844  -1.441   4.925  1.00  0.00           H  
ATOM     34 HG22 THR A   2     -12.728  -2.451   3.967  1.00  0.00           H  
ATOM     35 HG23 THR A   2     -13.967  -3.223   4.973  1.00  0.00           H  
ATOM     36  N   ASN A   3     -12.465  -1.860   1.090  1.00  0.00           N  
ATOM     37  CA  ASN A   3     -11.068  -1.759   0.571  1.00  0.00           C  
ATOM     38  C   ASN A   3     -10.038  -1.533   1.724  1.00  0.00           C  
ATOM     39  O   ASN A   3      -9.457  -0.452   1.860  1.00  0.00           O  
ATOM     40  CB  ASN A   3     -10.876  -0.762  -0.617  1.00  0.00           C  
ATOM     41  CG  ASN A   3     -11.775  -0.987  -1.849  1.00  0.00           C  
ATOM     42  OD1 ASN A   3     -12.830  -0.368  -1.981  1.00  0.00           O  
ATOM     43  ND2 ASN A   3     -11.382  -1.861  -2.764  1.00  0.00           N  
ATOM     44  H   ASN A   3     -12.994  -2.737   1.059  1.00  0.00           H  
ATOM     45  HA  ASN A   3     -10.842  -2.757   0.146  1.00  0.00           H  
ATOM     46  HB2 ASN A   3     -11.032   0.275  -0.263  1.00  0.00           H  
ATOM     47  HB3 ASN A   3      -9.816  -0.778  -0.938  1.00  0.00           H  
ATOM     48 HD21 ASN A   3     -10.486  -2.332  -2.595  1.00  0.00           H  
ATOM     49 HD22 ASN A   3     -12.000  -1.986  -3.573  1.00  0.00           H  
ATOM     50  N   GLN A   4      -9.837  -2.570   2.562  1.00  0.00           N  
ATOM     51  CA  GLN A   4      -8.868  -2.554   3.683  1.00  0.00           C  
ATOM     52  C   GLN A   4      -7.481  -3.067   3.203  1.00  0.00           C  
ATOM     53  O   GLN A   4      -6.518  -2.297   3.180  1.00  0.00           O  
ATOM     54  CB  GLN A   4      -9.465  -3.257   4.925  1.00  0.00           C  
ATOM     55  CG  GLN A   4      -8.596  -3.277   6.209  1.00  0.00           C  
ATOM     56  CD  GLN A   4      -8.151  -1.903   6.746  1.00  0.00           C  
ATOM     57  OE1 GLN A   4      -6.982  -1.529   6.651  1.00  0.00           O  
ATOM     58  NE2 GLN A   4      -9.063  -1.129   7.315  1.00  0.00           N  
ATOM     59  H   GLN A   4     -10.463  -3.363   2.441  1.00  0.00           H  
ATOM     60  HA  GLN A   4      -8.766  -1.530   4.012  1.00  0.00           H  
ATOM     61  HB2 GLN A   4     -10.443  -2.795   5.177  1.00  0.00           H  
ATOM     62  HB3 GLN A   4      -9.685  -4.291   4.638  1.00  0.00           H  
ATOM     63  HG2 GLN A   4      -9.141  -3.821   7.003  1.00  0.00           H  
ATOM     64  HG3 GLN A   4      -7.696  -3.892   6.024  1.00  0.00           H  
ATOM     65 HE21 GLN A   4     -10.027  -1.477   7.296  1.00  0.00           H  
ATOM     66 HE22 GLN A   4      -8.745  -0.214   7.652  1.00  0.00           H  
ATOM     67  N   ASN A   5      -7.405  -4.355   2.818  1.00  0.00           N  
ATOM     68  CA  ASN A   5      -6.164  -4.990   2.286  1.00  0.00           C  
ATOM     69  C   ASN A   5      -5.707  -4.471   0.889  1.00  0.00           C  
ATOM     70  O   ASN A   5      -4.506  -4.354   0.628  1.00  0.00           O  
ATOM     71  CB  ASN A   5      -6.375  -6.527   2.271  1.00  0.00           C  
ATOM     72  CG  ASN A   5      -5.089  -7.357   2.449  1.00  0.00           C  
ATOM     73  OD1 ASN A   5      -4.741  -7.774   3.553  1.00  0.00           O  
ATOM     74  ND2 ASN A   5      -4.366  -7.609   1.372  1.00  0.00           N  
ATOM     75  H   ASN A   5      -8.301  -4.852   2.857  1.00  0.00           H  
ATOM     76  HA  ASN A   5      -5.354  -4.727   2.989  1.00  0.00           H  
ATOM     77  HB2 ASN A   5      -7.068  -6.818   3.080  1.00  0.00           H  
ATOM     78  HB3 ASN A   5      -6.916  -6.826   1.348  1.00  0.00           H  
ATOM     79 HD21 ASN A   5      -4.689  -7.153   0.512  1.00  0.00           H  
ATOM     80 HD22 ASN A   5      -3.501  -8.144   1.505  1.00  0.00           H  
ATOM     81  N   ILE A   6      -6.670  -4.183   0.000  1.00  0.00           N  
ATOM     82  CA  ILE A   6      -6.411  -3.628  -1.359  1.00  0.00           C  
ATOM     83  C   ILE A   6      -5.724  -2.220  -1.273  1.00  0.00           C  
ATOM     84  O   ILE A   6      -4.730  -1.976  -1.962  1.00  0.00           O  
ATOM     85  CB  ILE A   6      -7.714  -3.676  -2.209  1.00  0.00           C  
ATOM     86  CG1 ILE A   6      -8.311  -5.109  -2.348  1.00  0.00           C  
ATOM     87  CG2 ILE A   6      -7.597  -3.014  -3.608  1.00  0.00           C  
ATOM     88  CD1 ILE A   6      -7.487  -6.175  -3.096  1.00  0.00           C  
ATOM     89  H   ILE A   6      -7.571  -4.599   0.256  1.00  0.00           H  
ATOM     90  HA  ILE A   6      -5.783  -4.328  -1.903  1.00  0.00           H  
ATOM     91  HB  ILE A   6      -8.448  -3.080  -1.652  1.00  0.00           H  
ATOM     92 HG12 ILE A   6      -8.565  -5.510  -1.345  1.00  0.00           H  
ATOM     93 HG13 ILE A   6      -9.269  -4.997  -2.857  1.00  0.00           H  
ATOM     94 HG21 ILE A   6      -6.805  -3.479  -4.224  1.00  0.00           H  
ATOM     95 HG22 ILE A   6      -7.359  -1.939  -3.531  1.00  0.00           H  
ATOM     96 HG23 ILE A   6      -8.543  -3.081  -4.177  1.00  0.00           H  
ATOM     97 HD11 ILE A   6      -7.247  -5.865  -4.129  1.00  0.00           H  
ATOM     98 HD12 ILE A   6      -6.534  -6.397  -2.582  1.00  0.00           H  
ATOM     99 HD13 ILE A   6      -8.045  -7.126  -3.165  1.00  0.00           H  
ATOM    100  N   ASN A   7      -6.255  -1.338  -0.399  1.00  0.00           N  
ATOM    101  CA  ASN A   7      -5.715   0.015  -0.152  1.00  0.00           C  
ATOM    102  C   ASN A   7      -4.338   0.084   0.562  1.00  0.00           C  
ATOM    103  O   ASN A   7      -3.548   0.952   0.183  1.00  0.00           O  
ATOM    104  CB  ASN A   7      -6.812   0.884   0.524  1.00  0.00           C  
ATOM    105  CG  ASN A   7      -6.560   2.406   0.534  1.00  0.00           C  
ATOM    106  OD1 ASN A   7      -6.113   2.972   1.531  1.00  0.00           O  
ATOM    107  ND2 ASN A   7      -6.848   3.101  -0.557  1.00  0.00           N  
ATOM    108  H   ASN A   7      -6.975  -1.755   0.194  1.00  0.00           H  
ATOM    109  HA  ASN A   7      -5.534   0.412  -1.151  1.00  0.00           H  
ATOM    110  HB2 ASN A   7      -7.794   0.706   0.040  1.00  0.00           H  
ATOM    111  HB3 ASN A   7      -6.956   0.545   1.568  1.00  0.00           H  
ATOM    112 HD21 ASN A   7      -7.267   2.585  -1.339  1.00  0.00           H  
ATOM    113 HD22 ASN A   7      -6.680   4.113  -0.512  1.00  0.00           H  
ATOM    114  N   ILE A   8      -4.019  -0.797   1.538  1.00  0.00           N  
ATOM    115  CA  ILE A   8      -2.684  -0.785   2.212  1.00  0.00           C  
ATOM    116  C   ILE A   8      -1.491  -1.089   1.244  1.00  0.00           C  
ATOM    117  O   ILE A   8      -0.415  -0.511   1.415  1.00  0.00           O  
ATOM    118  CB  ILE A   8      -2.697  -1.626   3.533  1.00  0.00           C  
ATOM    119  CG1 ILE A   8      -3.046  -3.137   3.412  1.00  0.00           C  
ATOM    120  CG2 ILE A   8      -3.577  -0.964   4.625  1.00  0.00           C  
ATOM    121  CD1 ILE A   8      -1.889  -4.082   3.056  1.00  0.00           C  
ATOM    122  H   ILE A   8      -4.809  -1.279   1.979  1.00  0.00           H  
ATOM    123  HA  ILE A   8      -2.529   0.254   2.559  1.00  0.00           H  
ATOM    124  HB  ILE A   8      -1.682  -1.562   3.927  1.00  0.00           H  
ATOM    125 HG12 ILE A   8      -3.483  -3.512   4.359  1.00  0.00           H  
ATOM    126 HG13 ILE A   8      -3.839  -3.244   2.658  1.00  0.00           H  
ATOM    127 HG21 ILE A   8      -3.285   0.088   4.803  1.00  0.00           H  
ATOM    128 HG22 ILE A   8      -3.485  -1.482   5.598  1.00  0.00           H  
ATOM    129 HG23 ILE A   8      -4.650  -0.962   4.358  1.00  0.00           H  
ATOM    130 HD11 ILE A   8      -1.457  -3.873   2.064  1.00  0.00           H  
ATOM    131 HD12 ILE A   8      -2.233  -5.132   3.032  1.00  0.00           H  
ATOM    132 HD13 ILE A   8      -1.068  -4.017   3.793  1.00  0.00           H  
ATOM    133  N   SER A   9      -1.691  -1.981   0.246  1.00  0.00           N  
ATOM    134  CA  SER A   9      -0.667  -2.316  -0.784  1.00  0.00           C  
ATOM    135  C   SER A   9      -0.439  -1.113  -1.744  1.00  0.00           C  
ATOM    136  O   SER A   9       0.713  -0.780  -2.035  1.00  0.00           O  
ATOM    137  CB  SER A   9      -1.098  -3.582  -1.554  1.00  0.00           C  
ATOM    138  OG  SER A   9       0.007  -4.146  -2.247  1.00  0.00           O  
ATOM    139  H   SER A   9      -2.627  -2.401   0.248  1.00  0.00           H  
ATOM    140  HA  SER A   9       0.288  -2.497  -0.257  1.00  0.00           H  
ATOM    141  HB2 SER A   9      -1.515  -4.330  -0.860  1.00  0.00           H  
ATOM    142  HB3 SER A   9      -1.910  -3.359  -2.277  1.00  0.00           H  
ATOM    143  HG  SER A   9      -0.331  -4.926  -2.694  1.00  0.00           H  
ATOM    144  N   GLN A  10      -1.539  -0.477  -2.213  1.00  0.00           N  
ATOM    145  CA  GLN A  10      -1.481   0.733  -3.090  1.00  0.00           C  
ATOM    146  C   GLN A  10      -0.707   1.916  -2.404  1.00  0.00           C  
ATOM    147  O   GLN A  10       0.032   2.639  -3.076  1.00  0.00           O  
ATOM    148  CB  GLN A  10      -2.912   1.198  -3.477  1.00  0.00           C  
ATOM    149  CG  GLN A  10      -3.689   0.240  -4.409  1.00  0.00           C  
ATOM    150  CD  GLN A  10      -5.060   0.791  -4.835  1.00  0.00           C  
ATOM    151  OE1 GLN A  10      -5.200   1.402  -5.894  1.00  0.00           O  
ATOM    152  NE2 GLN A  10      -6.094   0.593  -4.031  1.00  0.00           N  
ATOM    153  H   GLN A  10      -2.393  -1.023  -2.032  1.00  0.00           H  
ATOM    154  HA  GLN A  10      -0.977   0.456  -4.034  1.00  0.00           H  
ATOM    155  HB2 GLN A  10      -3.508   1.395  -2.564  1.00  0.00           H  
ATOM    156  HB3 GLN A  10      -2.842   2.179  -3.988  1.00  0.00           H  
ATOM    157  HG2 GLN A  10      -3.083   0.053  -5.317  1.00  0.00           H  
ATOM    158  HG3 GLN A  10      -3.809  -0.750  -3.929  1.00  0.00           H  
ATOM    159 HE21 GLN A  10      -5.910   0.077  -3.163  1.00  0.00           H  
ATOM    160 HE22 GLN A  10      -6.996   0.972  -4.341  1.00  0.00           H  
ATOM    161  N   GLU A  11      -0.893   2.082  -1.072  1.00  0.00           N  
ATOM    162  CA  GLU A  11      -0.203   3.109  -0.246  1.00  0.00           C  
ATOM    163  C   GLU A  11       1.315   2.831  -0.065  1.00  0.00           C  
ATOM    164  O   GLU A  11       2.106   3.773  -0.158  1.00  0.00           O  
ATOM    165  CB  GLU A  11      -0.900   3.252   1.132  1.00  0.00           C  
ATOM    166  CG  GLU A  11      -2.254   3.980   1.062  1.00  0.00           C  
ATOM    167  CD  GLU A  11      -3.016   3.978   2.390  1.00  0.00           C  
ATOM    168  OE1 GLU A  11      -3.202   4.990   3.064  1.00  0.00           O  
ATOM    169  OE2 GLU A  11      -3.466   2.729   2.733  1.00  0.00           O  
ATOM    170  H   GLU A  11      -1.462   1.330  -0.656  1.00  0.00           H  
ATOM    171  HA  GLU A  11      -0.276   4.066  -0.787  1.00  0.00           H  
ATOM    172  HB2 GLU A  11      -1.019   2.254   1.601  1.00  0.00           H  
ATOM    173  HB3 GLU A  11      -0.252   3.819   1.828  1.00  0.00           H  
ATOM    174  HG2 GLU A  11      -2.060   5.022   0.749  1.00  0.00           H  
ATOM    175  HG3 GLU A  11      -2.887   3.541   0.269  1.00  0.00           H  
ATOM    176  HE2 GLU A  11      -3.944   2.735   3.566  1.00  0.00           H  
ATOM    177  N   ARG A  12       1.718   1.564   0.188  1.00  0.00           N  
ATOM    178  CA  ARG A  12       3.152   1.173   0.326  1.00  0.00           C  
ATOM    179  C   ARG A  12       3.945   1.467  -0.976  1.00  0.00           C  
ATOM    180  O   ARG A  12       5.035   2.033  -0.907  1.00  0.00           O  
ATOM    181  CB  ARG A  12       3.223  -0.312   0.781  1.00  0.00           C  
ATOM    182  CG  ARG A  12       4.631  -0.928   0.985  1.00  0.00           C  
ATOM    183  CD  ARG A  12       5.546  -0.269   2.041  1.00  0.00           C  
ATOM    184  NE  ARG A  12       5.066  -0.411   3.440  1.00  0.00           N  
ATOM    185  CZ  ARG A  12       5.358  -1.441   4.261  1.00  0.00           C  
ATOM    186  NH1 ARG A  12       6.119  -2.478   3.915  1.00  0.00           N  
ATOM    187  NH2 ARG A  12       4.858  -1.421   5.483  1.00  0.00           N  
ATOM    188  H   ARG A  12       0.949   0.955   0.476  1.00  0.00           H  
ATOM    189  HA  ARG A  12       3.573   1.790   1.138  1.00  0.00           H  
ATOM    190  HB2 ARG A  12       2.657  -0.426   1.728  1.00  0.00           H  
ATOM    191  HB3 ARG A  12       2.689  -0.941   0.039  1.00  0.00           H  
ATOM    192  HG2 ARG A  12       4.517  -2.002   1.226  1.00  0.00           H  
ATOM    193  HG3 ARG A  12       5.163  -0.922   0.016  1.00  0.00           H  
ATOM    194  HD2 ARG A  12       6.567  -0.681   1.938  1.00  0.00           H  
ATOM    195  HD3 ARG A  12       5.663   0.807   1.816  1.00  0.00           H  
ATOM    196 HH11 ARG A  12       6.496  -2.473   2.961  1.00  0.00           H  
ATOM    197 HH12 ARG A  12       6.266  -3.199   4.631  1.00  0.00           H  
ATOM    198 HH21 ARG A  12       4.274  -0.613   5.727  1.00  0.00           H  
ATOM    199 HH22 ARG A  12       5.093  -2.215   6.089  1.00  0.00           H  
ATOM    200  N   ASP A  13       3.376   1.087  -2.137  1.00  0.00           N  
ATOM    201  CA  ASP A  13       3.962   1.347  -3.475  1.00  0.00           C  
ATOM    202  C   ASP A  13       4.141   2.873  -3.754  1.00  0.00           C  
ATOM    203  O   ASP A  13       5.182   3.277  -4.281  1.00  0.00           O  
ATOM    204  CB  ASP A  13       3.066   0.670  -4.544  1.00  0.00           C  
ATOM    205  CG  ASP A  13       3.773   0.408  -5.880  1.00  0.00           C  
ATOM    206  OD1 ASP A  13       3.801   1.222  -6.802  1.00  0.00           O  
ATOM    207  OD2 ASP A  13       4.366  -0.828  -5.920  1.00  0.00           O  
ATOM    208  H   ASP A  13       2.453   0.663  -2.007  1.00  0.00           H  
ATOM    209  HA  ASP A  13       4.963   0.894  -3.452  1.00  0.00           H  
ATOM    210  HB2 ASP A  13       2.668  -0.285  -4.155  1.00  0.00           H  
ATOM    211  HB3 ASP A  13       2.162   1.288  -4.732  1.00  0.00           H  
ATOM    212  HD2 ASP A  13       4.235  -1.317  -5.104  1.00  0.00           H  
ATOM    213  N   LEU A  14       3.131   3.690  -3.372  1.00  0.00           N  
ATOM    214  CA  LEU A  14       3.166   5.169  -3.514  1.00  0.00           C  
ATOM    215  C   LEU A  14       4.356   5.814  -2.729  1.00  0.00           C  
ATOM    216  O   LEU A  14       4.975   6.746  -3.251  1.00  0.00           O  
ATOM    217  CB  LEU A  14       1.792   5.762  -3.073  1.00  0.00           C  
ATOM    218  CG  LEU A  14       1.546   7.271  -3.369  1.00  0.00           C  
ATOM    219  CD1 LEU A  14       1.483   7.596  -4.876  1.00  0.00           C  
ATOM    220  CD2 LEU A  14       0.259   7.758  -2.674  1.00  0.00           C  
ATOM    221  H   LEU A  14       2.281   3.165  -3.139  1.00  0.00           H  
ATOM    222  HA  LEU A  14       3.258   5.379  -4.591  1.00  0.00           H  
ATOM    223  HB2 LEU A  14       0.971   5.183  -3.547  1.00  0.00           H  
ATOM    224  HB3 LEU A  14       1.672   5.605  -1.981  1.00  0.00           H  
ATOM    225  HG  LEU A  14       2.381   7.853  -2.935  1.00  0.00           H  
ATOM    226 HD11 LEU A  14       1.299   8.672  -5.055  1.00  0.00           H  
ATOM    227 HD12 LEU A  14       2.432   7.354  -5.389  1.00  0.00           H  
ATOM    228 HD13 LEU A  14       0.679   7.035  -5.389  1.00  0.00           H  
ATOM    229 HD21 LEU A  14      -0.640   7.232  -3.047  1.00  0.00           H  
ATOM    230 HD22 LEU A  14       0.094   8.841  -2.830  1.00  0.00           H  
ATOM    231 HD23 LEU A  14       0.302   7.599  -1.580  1.00  0.00           H  
ATOM    232  N   GLN A  15       4.654   5.318  -1.502  1.00  0.00           N  
ATOM    233  CA  GLN A  15       5.799   5.824  -0.685  1.00  0.00           C  
ATOM    234  C   GLN A  15       6.806   4.697  -0.290  1.00  0.00           C  
ATOM    235  O   GLN A  15       7.217   4.585   0.870  1.00  0.00           O  
ATOM    236  CB  GLN A  15       5.261   6.638   0.526  1.00  0.00           C  
ATOM    237  CG  GLN A  15       4.552   7.945   0.115  1.00  0.00           C  
ATOM    238  CD  GLN A  15       4.160   8.835   1.304  1.00  0.00           C  
ATOM    239  OE1 GLN A  15       4.965   9.618   1.809  1.00  0.00           O  
ATOM    240  NE2 GLN A  15       2.924   8.742   1.773  1.00  0.00           N  
ATOM    241  H   GLN A  15       4.106   4.470  -1.264  1.00  0.00           H  
ATOM    242  HA  GLN A  15       6.411   6.526  -1.285  1.00  0.00           H  
ATOM    243  HB2 GLN A  15       4.589   6.014   1.146  1.00  0.00           H  
ATOM    244  HB3 GLN A  15       6.108   6.903   1.188  1.00  0.00           H  
ATOM    245  HG2 GLN A  15       5.233   8.506  -0.555  1.00  0.00           H  
ATOM    246  HG3 GLN A  15       3.664   7.700  -0.504  1.00  0.00           H  
ATOM    247 HE21 GLN A  15       2.304   8.072   1.304  1.00  0.00           H  
ATOM    248 HE22 GLN A  15       2.686   9.348   2.566  1.00  0.00           H  
ATOM    249  N   LYS A  16       7.257   3.907  -1.289  1.00  0.00           N  
ATOM    250  CA  LYS A  16       8.255   2.821  -1.064  1.00  0.00           C  
ATOM    251  C   LYS A  16       9.703   3.374  -0.943  1.00  0.00           C  
ATOM    252  O   LYS A  16      10.136   4.280  -1.662  1.00  0.00           O  
ATOM    253  CB  LYS A  16       8.093   1.709  -2.130  1.00  0.00           C  
ATOM    254  CG  LYS A  16       9.227   0.673  -2.340  1.00  0.00           C  
ATOM    255  CD  LYS A  16       8.885  -0.516  -3.267  1.00  0.00           C  
ATOM    256  CE  LYS A  16       8.772  -0.218  -4.779  1.00  0.00           C  
ATOM    257  NZ  LYS A  16       7.488   0.394  -5.170  1.00  0.00           N  
ATOM    258  H   LYS A  16       6.512   3.809  -1.995  1.00  0.00           H  
ATOM    259  HA  LYS A  16       7.965   2.294  -0.143  1.00  0.00           H  
ATOM    260  HB2 LYS A  16       7.214   1.122  -1.817  1.00  0.00           H  
ATOM    261  HB3 LYS A  16       7.846   2.180  -3.090  1.00  0.00           H  
ATOM    262  HG2 LYS A  16      10.137   1.178  -2.714  1.00  0.00           H  
ATOM    263  HG3 LYS A  16       9.511   0.260  -1.355  1.00  0.00           H  
ATOM    264  HD2 LYS A  16       9.694  -1.260  -3.145  1.00  0.00           H  
ATOM    265  HD3 LYS A  16       7.979  -1.038  -2.904  1.00  0.00           H  
ATOM    266  HE2 LYS A  16       9.607   0.425  -5.112  1.00  0.00           H  
ATOM    267  HE3 LYS A  16       8.884  -1.163  -5.341  1.00  0.00           H  
ATOM    268  HZ2 LYS A  16       7.453   0.520  -6.187  1.00  0.00           H  
ATOM    269  HZ3 LYS A  16       6.713  -0.239  -4.943  1.00  0.00           H  
ATOM    270  N   HIS A  17      10.428   2.742  -0.014  1.00  0.00           N  
ATOM    271  CA  HIS A  17      11.847   3.029   0.282  1.00  0.00           C  
ATOM    272  C   HIS A  17      12.754   2.024  -0.488  1.00  0.00           C  
ATOM    273  O   HIS A  17      13.421   2.423  -1.448  1.00  0.00           O  
ATOM    274  CB  HIS A  17      12.017   3.023   1.826  1.00  0.00           C  
ATOM    275  CG  HIS A  17      11.517   4.277   2.548  1.00  0.00           C  
ATOM    276  ND1 HIS A  17      11.947   5.576   2.284  1.00  0.00           N  
ATOM    277  CD2 HIS A  17      10.638   4.259   3.643  1.00  0.00           C  
ATOM    278  CE1 HIS A  17      11.250   6.236   3.268  1.00  0.00           C  
ATOM    279  NE2 HIS A  17      10.440   5.539   4.124  1.00  0.00           N  
ATOM    280  H   HIS A  17       9.944   1.962   0.440  1.00  0.00           H  
ATOM    281  HA  HIS A  17      12.121   4.036  -0.075  1.00  0.00           H  
ATOM    282  HB2 HIS A  17      11.543   2.116   2.262  1.00  0.00           H  
ATOM    283  HB3 HIS A  17      13.083   2.909   2.054  1.00  0.00           H  
ATOM    284  HD2 HIS A  17      10.214   3.364   4.072  1.00  0.00           H  
ATOM    285  HE1 HIS A  17      11.348   7.307   3.371  1.00  0.00           H  
ATOM    286  HE2 HIS A  17       9.883   5.866   4.921  1.00  0.00           H  
ATOM    287  N   GLY A  18      12.763   0.743  -0.082  1.00  0.00           N  
ATOM    288  CA  GLY A  18      13.546  -0.310  -0.758  1.00  0.00           C  
ATOM    289  C   GLY A  18      13.315  -1.653  -0.050  1.00  0.00           C  
ATOM    290  O   GLY A  18      12.240  -2.244  -0.187  1.00  0.00           O  
ATOM    291  H   GLY A  18      12.164   0.566   0.730  1.00  0.00           H  
ATOM    292  HA2 GLY A  18      13.227  -0.398  -1.814  1.00  0.00           H  
ATOM    293  HA3 GLY A  18      14.619  -0.033  -0.787  1.00  0.00           H  
ATOM    294  N   PHE A  19      14.328  -2.120   0.708  1.00  0.00           N  
ATOM    295  CA  PHE A  19      14.246  -3.376   1.490  1.00  0.00           C  
ATOM    296  C   PHE A  19      13.652  -3.061   2.892  1.00  0.00           C  
ATOM    297  O   PHE A  19      14.316  -2.437   3.729  1.00  0.00           O  
ATOM    298  CB  PHE A  19      15.626  -4.097   1.571  1.00  0.00           C  
ATOM    299  CG  PHE A  19      15.541  -5.550   2.081  1.00  0.00           C  
ATOM    300  CD1 PHE A  19      15.314  -6.602   1.186  1.00  0.00           C  
ATOM    301  CD2 PHE A  19      15.661  -5.828   3.449  1.00  0.00           C  
ATOM    302  CE1 PHE A  19      15.208  -7.911   1.652  1.00  0.00           C  
ATOM    303  CE2 PHE A  19      15.550  -7.137   3.912  1.00  0.00           C  
ATOM    304  CZ  PHE A  19      15.325  -8.177   3.014  1.00  0.00           C  
ATOM    305  H   PHE A  19      15.200  -1.603   0.615  1.00  0.00           H  
ATOM    306  HA  PHE A  19      13.587  -4.051   0.923  1.00  0.00           H  
ATOM    307  HB2 PHE A  19      16.098  -4.103   0.566  1.00  0.00           H  
ATOM    308  HB3 PHE A  19      16.331  -3.528   2.215  1.00  0.00           H  
ATOM    309  HD1 PHE A  19      15.212  -6.410   0.127  1.00  0.00           H  
ATOM    310  HD2 PHE A  19      15.828  -5.031   4.159  1.00  0.00           H  
ATOM    311  HE1 PHE A  19      15.031  -8.719   0.958  1.00  0.00           H  
ATOM    312  HE2 PHE A  19      15.637  -7.344   4.969  1.00  0.00           H  
ATOM    313  HZ  PHE A  19      15.239  -9.192   3.375  1.00  0.00           H  
ATOM    314  N   HIS A  20      12.418  -3.533   3.144  1.00  0.00           N  
ATOM    315  CA  HIS A  20      11.711  -3.321   4.420  1.00  0.00           C  
ATOM    316  C   HIS A  20      11.941  -4.539   5.354  1.00  0.00           C  
ATOM    317  O   HIS A  20      11.438  -5.641   5.127  1.00  0.00           O  
ATOM    318  CB  HIS A  20      10.217  -3.028   4.162  1.00  0.00           C  
ATOM    319  CG  HIS A  20       9.882  -1.703   3.454  1.00  0.00           C  
ATOM    320  ND1 HIS A  20      10.087  -1.472   2.094  1.00  0.00           N  
ATOM    321  CD2 HIS A  20       9.235  -0.608   4.042  1.00  0.00           C  
ATOM    322  CE1 HIS A  20       9.551  -0.214   2.003  1.00  0.00           C  
ATOM    323  NE2 HIS A  20       9.029   0.392   3.112  1.00  0.00           N  
ATOM    324  H   HIS A  20      11.868  -3.848   2.349  1.00  0.00           H  
ATOM    325  HA  HIS A  20      12.070  -2.402   4.879  1.00  0.00           H  
ATOM    326  HB2 HIS A  20       9.796  -3.818   3.548  1.00  0.00           H  
ATOM    327  HB3 HIS A  20       9.687  -3.127   5.125  1.00  0.00           H  
ATOM    328  HD2 HIS A  20       8.876  -0.585   5.054  1.00  0.00           H  
ATOM    329  HE1 HIS A  20       9.505   0.281   1.046  1.00  0.00           H  
ATOM    330  HE2 HIS A  20       8.532   1.285   3.204  1.00  0.00           H  
TER     331      HIS A  20                                                      
MASTER      132    0    0    1    0    0    0    6  172    1    0    2          
END