HEADER    DE NOVO PROTEIN                         13-NOV-16   5TWI              
TITLE     ALPHA HELIX NUCLEATION BY A SIMPLE CYCLIC TETRAPEPTIDE                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYCLIC TETRAPEPTIDE ALA-ARG-ALA-UN1;                       
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 ORGANISM_SCIENTIFIC: CHEIROGALEUS MAJOR;                             
SOURCE   4 ORGANISM_TAXID: 47177                                                
KEYWDS    ALPHA TURN, HELIX CAP, DE NOVO PROTEIN                                
EXPDTA    SOLUTION NMR                                                          
NUMMDL    5                                                                     
AUTHOR    H.N.HOANG,D.P.FAIRLIE                                                 
REVDAT   3   15-NOV-23 5TWI    1       LINK   ATOM                              
REVDAT   2   06-NOV-19 5TWI    1       COMPND REMARK                            
REVDAT   1   14-DEC-16 5TWI    0                                                
JRNL        AUTH   H.N.HOANG,D.P.FAIRLIE                                        
JRNL        TITL   ALPHA HELIX NUCLEATION BY A SIMPLE CYCLIC TETRAPEPTIDE       
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : XPLOR                                                
REMARK   3   AUTHORS     : XPLOR-NIH                                            
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5TWI COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-NOV-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000224930.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6                                  
REMARK 210  IONIC STRENGTH                 : 100                                
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 1 MM N HELIX CAP, 93% H2O/7% D2O   
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-1H ROESY                     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE III                         
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : TOPSPIN                            
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 5                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   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 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 30202   RELATED DB: BMRB                                 
REMARK 900 ALPHA HELIX NUCLEATION BY A SIMPLE CYCLIC TETRAPEPTIDE               
DBREF  5TWI A    1     5  PDB    5TWI     5TWI             1      5             
SEQRES   1 A    5  ALA ARG ALA UN1 NH2                                          
HET    UN1  A   4      17                                                       
HET    NH2  A   5       3                                                       
HETNAM     UN1 2-AMINOHEXANEDIOIC ACID                                          
HETNAM     NH2 AMINO GROUP                                                      
FORMUL   1  UN1    C6 H11 N O4                                                  
FORMUL   1  NH2    H2 N                                                         
LINK         N   ALA A   1                 C1' UN1 A   4     1555   1555  1.33  
LINK         C   ALA A   3                 N   UN1 A   4     1555   1555  1.33  
LINK         C   UN1 A   4                 N   NH2 A   5     1555   1555  1.34  
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                         
MODEL        1                                                                  
ATOM      1  N   ALA A   1     -24.438 -49.996 -37.861  1.00  0.00           N  
ATOM      2  CA  ALA A   1     -25.071 -51.257 -38.252  1.00  0.00           C  
ATOM      3  C   ALA A   1     -24.988 -52.300 -37.129  1.00  0.00           C  
ATOM      4  O   ALA A   1     -25.834 -52.319 -36.228  1.00  0.00           O  
ATOM      5  CB  ALA A   1     -24.452 -51.783 -39.543  1.00  0.00           C  
ATOM      6  H   ALA A   1     -23.684 -49.655 -38.387  1.00  0.00           H  
ATOM      7  HA  ALA A   1     -26.114 -51.049 -38.447  1.00  0.00           H  
ATOM      8  HB1 ALA A   1     -24.796 -51.188 -40.375  1.00  0.00           H  
ATOM      9  HB2 ALA A   1     -24.747 -52.812 -39.691  1.00  0.00           H  
ATOM     10  HB3 ALA A   1     -23.376 -51.723 -39.477  1.00  0.00           H  
ATOM     11  N   ARG A   2     -23.974 -53.167 -37.186  1.00  0.00           N  
ATOM     12  CA  ARG A   2     -23.794 -54.204 -36.172  1.00  0.00           C  
ATOM     13  C   ARG A   2     -23.357 -53.600 -34.836  1.00  0.00           C  
ATOM     14  O   ARG A   2     -23.780 -54.060 -33.774  1.00  0.00           O  
ATOM     15  CB  ARG A   2     -22.779 -55.266 -36.635  1.00  0.00           C  
ATOM     16  CG  ARG A   2     -21.317 -54.820 -36.619  1.00  0.00           C  
ATOM     17  CD  ARG A   2     -21.006 -53.787 -37.696  1.00  0.00           C  
ATOM     18  NE  ARG A   2     -21.311 -54.276 -39.043  1.00  0.00           N  
ATOM     19  CZ  ARG A   2     -20.651 -55.267 -39.653  1.00  0.00           C  
ATOM     20  NH1 ARG A   2     -19.612 -55.855 -39.065  1.00  0.00           N  
ATOM     21  NH2 ARG A   2     -21.026 -55.661 -40.866  1.00  0.00           N  
ATOM     22  H   ARG A   2     -23.338 -53.108 -37.924  1.00  0.00           H  
ATOM     23  HA  ARG A   2     -24.752 -54.683 -36.029  1.00  0.00           H  
ATOM     24  HB2 ARG A   2     -22.869 -56.129 -35.992  1.00  0.00           H  
ATOM     25  HB3 ARG A   2     -23.028 -55.561 -37.644  1.00  0.00           H  
ATOM     26  HG2 ARG A   2     -21.095 -54.389 -35.654  1.00  0.00           H  
ATOM     27  HG3 ARG A   2     -20.690 -55.686 -36.774  1.00  0.00           H  
ATOM     28  HD2 ARG A   2     -21.588 -52.899 -37.506  1.00  0.00           H  
ATOM     29  HD3 ARG A   2     -19.956 -53.541 -37.644  1.00  0.00           H  
ATOM     30  HE  ARG A   2     -22.056 -53.850 -39.517  1.00  0.00           H  
ATOM     31 HH11 ARG A   2     -19.313 -55.560 -38.159  1.00  0.00           H  
ATOM     32 HH12 ARG A   2     -19.128 -56.597 -39.532  1.00  0.00           H  
ATOM     33 HH21 ARG A   2     -21.799 -55.218 -41.320  1.00  0.00           H  
ATOM     34 HH22 ARG A   2     -20.536 -56.402 -41.326  1.00  0.00           H  
ATOM     35  N   ALA A   3     -22.501 -52.575 -34.895  1.00  0.00           N  
ATOM     36  CA  ALA A   3     -22.001 -51.920 -33.688  1.00  0.00           C  
ATOM     37  C   ALA A   3     -23.044 -51.014 -33.049  1.00  0.00           C  
ATOM     38  O   ALA A   3     -23.177 -50.989 -31.824  1.00  0.00           O  
ATOM     39  CB  ALA A   3     -20.726 -51.144 -33.988  1.00  0.00           C  
ATOM     40  H   ALA A   3     -22.195 -52.257 -35.769  1.00  0.00           H  
ATOM     41  HA  ALA A   3     -21.763 -52.696 -32.983  1.00  0.00           H  
ATOM     42  HB1 ALA A   3     -20.001 -51.804 -34.440  1.00  0.00           H  
ATOM     43  HB2 ALA A   3     -20.325 -50.742 -33.070  1.00  0.00           H  
ATOM     44  HB3 ALA A   3     -20.949 -50.335 -34.668  1.00  0.00           H  
HETATM   45  C1' UN1 A   4     -24.874 -49.292 -36.816  1.00  0.00           C  
HETATM   46  O1' UN1 A   4     -25.823 -49.651 -36.129  1.00  0.00           O  
HETATM   47  O   UN1 A   4     -27.256 -49.506 -33.498  1.00  0.00           O  
HETATM   48  C1  UN1 A   4     -24.152 -47.988 -36.518  1.00  0.00           C  
HETATM   49  C   UN1 A   4     -26.198 -50.136 -33.532  1.00  0.00           C  
HETATM   50  CA  UN1 A   4     -24.855 -49.431 -33.363  1.00  0.00           C  
HETATM   51  C5  UN1 A   4     -24.853 -48.064 -34.081  1.00  0.00           C  
HETATM   52  C6  UN1 A   4     -23.699 -47.859 -35.066  1.00  0.00           C  
HETATM   53  N   UN1 A   4     -23.806 -50.298 -33.872  1.00  0.00           N  
HETATM   54 H1C1 UN1 A   4     -23.282 -47.923 -37.156  1.00  0.00           H  
HETATM   55 H1C2 UN1 A   4     -24.819 -47.170 -36.744  1.00  0.00           H  
HETATM   56  HA  UN1 A   4     -24.675 -49.277 -32.309  1.00  0.00           H  
HETATM   57 H5C1 UN1 A   4     -24.797 -47.285 -33.334  1.00  0.00           H  
HETATM   58 H5C2 UN1 A   4     -25.779 -47.956 -34.624  1.00  0.00           H  
HETATM   59 H6C1 UN1 A   4     -22.933 -48.593 -34.871  1.00  0.00           H  
HETATM   60 H6C2 UN1 A   4     -23.291 -46.870 -34.919  1.00  0.00           H  
HETATM   61  H   UN1 A   4     -23.688 -50.382 -34.842  1.00  0.00           H  
HETATM   62  N   NH2 A   5     -26.141 -51.449 -33.784  1.00  0.00           N  
HETATM   63  HN1 NH2 A   5     -25.268 -51.886 -33.790  1.00  0.00           H  
HETATM   64  HN2 NH2 A   5     -26.962 -51.918 -33.977  1.00  0.00           H  
TER      65      NH2 A   5                                                      
ENDMDL                                                                          
MODEL        2                                                                  
ATOM      1  N   ALA A   1     -24.486 -49.756 -37.739  1.00  0.00           N  
ATOM      2  CA  ALA A   1     -25.101 -51.005 -38.196  1.00  0.00           C  
ATOM      3  C   ALA A   1     -25.015 -52.102 -37.128  1.00  0.00           C  
ATOM      4  O   ALA A   1     -25.905 -52.222 -36.278  1.00  0.00           O  
ATOM      5  CB  ALA A   1     -24.467 -51.461 -39.505  1.00  0.00           C  
ATOM      6  H   ALA A   1     -23.744 -49.372 -38.254  1.00  0.00           H  
ATOM      7  HA  ALA A   1     -26.144 -50.800 -38.389  1.00  0.00           H  
ATOM      8  HB1 ALA A   1     -24.732 -52.491 -39.695  1.00  0.00           H  
ATOM      9  HB2 ALA A   1     -23.393 -51.373 -39.436  1.00  0.00           H  
ATOM     10  HB3 ALA A   1     -24.827 -50.842 -40.314  1.00  0.00           H  
ATOM     11  N   ARG A   2     -23.945 -52.900 -37.174  1.00  0.00           N  
ATOM     12  CA  ARG A   2     -23.751 -53.981 -36.210  1.00  0.00           C  
ATOM     13  C   ARG A   2     -23.346 -53.434 -34.841  1.00  0.00           C  
ATOM     14  O   ARG A   2     -23.807 -53.926 -33.810  1.00  0.00           O  
ATOM     15  CB  ARG A   2     -22.698 -54.976 -36.717  1.00  0.00           C  
ATOM     16  CG  ARG A   2     -21.323 -54.363 -36.946  1.00  0.00           C  
ATOM     17  CD  ARG A   2     -20.331 -55.396 -37.459  1.00  0.00           C  
ATOM     18  NE  ARG A   2     -19.003 -54.822 -37.682  1.00  0.00           N  
ATOM     19  CZ  ARG A   2     -17.954 -55.516 -38.130  1.00  0.00           C  
ATOM     20  NH1 ARG A   2     -18.069 -56.813 -38.406  1.00  0.00           N  
ATOM     21  NH2 ARG A   2     -16.784 -54.910 -38.304  1.00  0.00           N  
ATOM     22  H   ARG A   2     -23.271 -52.757 -37.870  1.00  0.00           H  
ATOM     23  HA  ARG A   2     -24.694 -54.498 -36.107  1.00  0.00           H  
ATOM     24  HB2 ARG A   2     -22.595 -55.771 -35.993  1.00  0.00           H  
ATOM     25  HB3 ARG A   2     -23.040 -55.397 -37.651  1.00  0.00           H  
ATOM     26  HG2 ARG A   2     -21.409 -53.570 -37.674  1.00  0.00           H  
ATOM     27  HG3 ARG A   2     -20.959 -53.960 -36.013  1.00  0.00           H  
ATOM     28  HD2 ARG A   2     -20.250 -56.190 -36.731  1.00  0.00           H  
ATOM     29  HD3 ARG A   2     -20.700 -55.799 -38.391  1.00  0.00           H  
ATOM     30  HE  ARG A   2     -18.886 -53.868 -37.488  1.00  0.00           H  
ATOM     31 HH11 ARG A   2     -18.945 -57.278 -38.279  1.00  0.00           H  
ATOM     32 HH12 ARG A   2     -17.277 -57.325 -38.741  1.00  0.00           H  
ATOM     33 HH21 ARG A   2     -16.690 -53.936 -38.099  1.00  0.00           H  
ATOM     34 HH22 ARG A   2     -15.997 -55.428 -38.639  1.00  0.00           H  
ATOM     35  N   ALA A   3     -22.476 -52.421 -34.839  1.00  0.00           N  
ATOM     36  CA  ALA A   3     -22.003 -51.817 -33.596  1.00  0.00           C  
ATOM     37  C   ALA A   3     -23.073 -50.962 -32.931  1.00  0.00           C  
ATOM     38  O   ALA A   3     -23.220 -50.992 -31.708  1.00  0.00           O  
ATOM     39  CB  ALA A   3     -20.740 -51.004 -33.839  1.00  0.00           C  
ATOM     40  H   ALA A   3     -22.140 -52.076 -35.693  1.00  0.00           H  
ATOM     41  HA  ALA A   3     -21.762 -52.621 -32.925  1.00  0.00           H  
ATOM     42  HB1 ALA A   3     -19.988 -51.633 -34.292  1.00  0.00           H  
ATOM     43  HB2 ALA A   3     -20.370 -50.622 -32.899  1.00  0.00           H  
ATOM     44  HB3 ALA A   3     -20.964 -50.179 -34.500  1.00  0.00           H  
HETATM   45  C1' UN1 A   4     -24.923 -49.120 -36.653  1.00  0.00           C  
HETATM   46  O1' UN1 A   4     -25.859 -49.534 -35.979  1.00  0.00           O  
HETATM   47  O   UN1 A   4     -27.317 -49.546 -33.313  1.00  0.00           O  
HETATM   48  C1  UN1 A   4     -24.222 -47.819 -36.290  1.00  0.00           C  
HETATM   49  C   UN1 A   4     -26.243 -50.139 -33.415  1.00  0.00           C  
HETATM   50  CA  UN1 A   4     -24.917 -49.410 -33.202  1.00  0.00           C  
HETATM   51  C5  UN1 A   4     -24.939 -48.015 -33.864  1.00  0.00           C  
HETATM   52  C6  UN1 A   4     -23.782 -47.748 -34.830  1.00  0.00           C  
HETATM   53  N   UN1 A   4     -23.842 -50.230 -33.732  1.00  0.00           N  
HETATM   54 H1C1 UN1 A   4     -23.349 -47.713 -36.917  1.00  0.00           H  
HETATM   55 H1C2 UN1 A   4     -24.900 -47.003 -36.485  1.00  0.00           H  
HETATM   56  HA  UN1 A   4     -24.753 -49.295 -32.140  1.00  0.00           H  
HETATM   57 H5C1 UN1 A   4     -24.905 -47.266 -33.086  1.00  0.00           H  
HETATM   58 H5C2 UN1 A   4     -25.863 -47.905 -34.410  1.00  0.00           H  
HETATM   59 H6C1 UN1 A   4     -23.004 -48.478 -34.662  1.00  0.00           H  
HETATM   60 H6C2 UN1 A   4     -23.391 -46.760 -34.636  1.00  0.00           H  
HETATM   61  H   UN1 A   4     -23.713 -50.271 -34.704  1.00  0.00           H  
HETATM   62  N   NH2 A   5     -26.153 -51.426 -33.774  1.00  0.00           N  
HETATM   63  HN1 NH2 A   5     -25.268 -51.835 -33.831  1.00  0.00           H  
HETATM   64  HN2 NH2 A   5     -26.964 -51.903 -33.987  1.00  0.00           H  
TER      65      NH2 A   5                                                      
ENDMDL                                                                          
MODEL        3                                                                  
ATOM      1  N   ALA A   1     -24.518 -49.369 -37.613  1.00  0.00           N  
ATOM      2  CA  ALA A   1     -25.214 -50.480 -38.266  1.00  0.00           C  
ATOM      3  C   ALA A   1     -25.172 -51.754 -37.413  1.00  0.00           C  
ATOM      4  O   ALA A   1     -26.067 -51.990 -36.593  1.00  0.00           O  
ATOM      5  CB  ALA A   1     -24.632 -50.730 -39.653  1.00  0.00           C  
ATOM      6  H   ALA A   1     -23.766 -48.939 -38.073  1.00  0.00           H  
ATOM      7  HA  ALA A   1     -26.247 -50.188 -38.390  1.00  0.00           H  
ATOM      8  HB1 ALA A   1     -23.554 -50.708 -39.601  1.00  0.00           H  
ATOM      9  HB2 ALA A   1     -24.975 -49.962 -40.331  1.00  0.00           H  
ATOM     10  HB3 ALA A   1     -24.956 -51.696 -40.011  1.00  0.00           H  
ATOM     11  N   ARG A   2     -24.134 -52.570 -37.608  1.00  0.00           N  
ATOM     12  CA  ARG A   2     -23.981 -53.813 -36.857  1.00  0.00           C  
ATOM     13  C   ARG A   2     -23.548 -53.533 -35.418  1.00  0.00           C  
ATOM     14  O   ARG A   2     -24.063 -54.143 -34.479  1.00  0.00           O  
ATOM     15  CB  ARG A   2     -22.962 -54.728 -37.545  1.00  0.00           C  
ATOM     16  CG  ARG A   2     -22.782 -56.072 -36.856  1.00  0.00           C  
ATOM     17  CD  ARG A   2     -21.765 -56.939 -37.583  1.00  0.00           C  
ATOM     18  NE  ARG A   2     -21.579 -58.236 -36.931  1.00  0.00           N  
ATOM     19  CZ  ARG A   2     -20.743 -59.180 -37.369  1.00  0.00           C  
ATOM     20  NH1 ARG A   2     -20.009 -58.980 -38.462  1.00  0.00           N  
ATOM     21  NH2 ARG A   2     -20.639 -60.331 -36.712  1.00  0.00           N  
ATOM     22  H   ARG A   2     -23.454 -52.329 -38.270  1.00  0.00           H  
ATOM     23  HA  ARG A   2     -24.941 -54.308 -36.840  1.00  0.00           H  
ATOM     24  HB2 ARG A   2     -23.287 -54.908 -38.559  1.00  0.00           H  
ATOM     25  HB3 ARG A   2     -22.005 -54.228 -37.567  1.00  0.00           H  
ATOM     26  HG2 ARG A   2     -22.440 -55.905 -35.846  1.00  0.00           H  
ATOM     27  HG3 ARG A   2     -23.732 -56.586 -36.837  1.00  0.00           H  
ATOM     28  HD2 ARG A   2     -22.107 -57.101 -38.594  1.00  0.00           H  
ATOM     29  HD3 ARG A   2     -20.818 -56.418 -37.603  1.00  0.00           H  
ATOM     30  HE  ARG A   2     -22.106 -58.415 -36.123  1.00  0.00           H  
ATOM     31 HH11 ARG A   2     -20.079 -58.118 -38.963  1.00  0.00           H  
ATOM     32 HH12 ARG A   2     -19.385 -59.693 -38.782  1.00  0.00           H  
ATOM     33 HH21 ARG A   2     -21.188 -60.489 -35.890  1.00  0.00           H  
ATOM     34 HH22 ARG A   2     -20.014 -61.040 -37.038  1.00  0.00           H  
ATOM     35  N   ALA A   3     -22.592 -52.616 -35.254  1.00  0.00           N  
ATOM     36  CA  ALA A   3     -22.081 -52.265 -33.932  1.00  0.00           C  
ATOM     37  C   ALA A   3     -23.098 -51.484 -33.110  1.00  0.00           C  
ATOM     38  O   ALA A   3     -23.236 -51.719 -31.909  1.00  0.00           O  
ATOM     39  CB  ALA A   3     -20.775 -51.491 -34.048  1.00  0.00           C  
ATOM     40  H   ALA A   3     -22.217 -52.171 -36.044  1.00  0.00           H  
ATOM     41  HA  ALA A   3     -21.880 -53.186 -33.416  1.00  0.00           H  
ATOM     42  HB1 ALA A   3     -20.385 -51.293 -33.060  1.00  0.00           H  
ATOM     43  HB2 ALA A   3     -20.955 -50.555 -34.557  1.00  0.00           H  
ATOM     44  HB3 ALA A   3     -20.060 -52.074 -34.608  1.00  0.00           H  
HETATM   45  C1' UN1 A   4     -24.896 -48.916 -36.418  1.00  0.00           C  
HETATM   46  O1' UN1 A   4     -25.840 -49.394 -35.801  1.00  0.00           O  
HETATM   47  O   UN1 A   4     -27.261 -49.807 -33.150  1.00  0.00           O  
HETATM   48  C1  UN1 A   4     -24.114 -47.742 -35.850  1.00  0.00           C  
HETATM   49  C   UN1 A   4     -26.222 -50.424 -33.385  1.00  0.00           C  
HETATM   50  CA  UN1 A   4     -24.856 -49.814 -33.073  1.00  0.00           C  
HETATM   51  C5  UN1 A   4     -24.806 -48.326 -33.480  1.00  0.00           C  
HETATM   52  C6  UN1 A   4     -23.650 -47.955 -34.411  1.00  0.00           C  
HETATM   53  N   UN1 A   4     -23.832 -50.583 -33.758  1.00  0.00           N  
HETATM   54 H1C1 UN1 A   4     -23.245 -47.575 -36.470  1.00  0.00           H  
HETATM   55 H1C2 UN1 A   4     -24.746 -46.867 -35.882  1.00  0.00           H  
HETATM   56  HA  UN1 A   4     -24.676 -49.896 -32.010  1.00  0.00           H  
HETATM   57 H5C1 UN1 A   4     -24.719 -47.729 -32.584  1.00  0.00           H  
HETATM   58 H5C2 UN1 A   4     -25.731 -48.071 -33.975  1.00  0.00           H  
HETATM   59 H6C1 UN1 A   4     -22.914 -48.744 -34.394  1.00  0.00           H  
HETATM   60 H6C2 UN1 A   4     -23.200 -47.040 -34.056  1.00  0.00           H  
HETATM   61  H   UN1 A   4     -23.714 -50.460 -34.724  1.00  0.00           H  
HETATM   62  N   NH2 A   5     -26.207 -51.627 -33.974  1.00  0.00           N  
HETATM   63  HN1 NH2 A   5     -25.345 -52.062 -34.126  1.00  0.00           H  
HETATM   64  HN2 NH2 A   5     -27.045 -52.017 -34.249  1.00  0.00           H  
TER      65      NH2 A   5                                                      
ENDMDL                                                                          
MODEL        4                                                                  
ATOM      1  N   ALA A   1     -24.776 -49.538 -37.632  1.00  0.00           N  
ATOM      2  CA  ALA A   1     -25.336 -50.778 -38.173  1.00  0.00           C  
ATOM      3  C   ALA A   1     -25.087 -51.967 -37.240  1.00  0.00           C  
ATOM      4  O   ALA A   1     -25.937 -52.301 -36.407  1.00  0.00           O  
ATOM      5  CB  ALA A   1     -24.778 -51.051 -39.566  1.00  0.00           C  
ATOM      6  H   ALA A   1     -24.095 -49.056 -38.147  1.00  0.00           H  
ATOM      7  HA  ALA A   1     -26.402 -50.638 -38.267  1.00  0.00           H  
ATOM      8  HB1 ALA A   1     -23.711 -50.880 -39.567  1.00  0.00           H  
ATOM      9  HB2 ALA A   1     -25.249 -50.388 -40.277  1.00  0.00           H  
ATOM     10  HB3 ALA A   1     -24.978 -52.076 -39.841  1.00  0.00           H  
ATOM     11  N   ARG A   2     -23.926 -52.602 -37.385  1.00  0.00           N  
ATOM     12  CA  ARG A   2     -23.567 -53.754 -36.562  1.00  0.00           C  
ATOM     13  C   ARG A   2     -23.176 -53.328 -35.148  1.00  0.00           C  
ATOM     14  O   ARG A   2     -23.595 -53.948 -34.169  1.00  0.00           O  
ATOM     15  CB  ARG A   2     -22.418 -54.525 -37.216  1.00  0.00           C  
ATOM     16  CG  ARG A   2     -22.793 -55.155 -38.549  1.00  0.00           C  
ATOM     17  CD  ARG A   2     -21.560 -55.577 -39.336  1.00  0.00           C  
ATOM     18  NE  ARG A   2     -20.762 -54.425 -39.764  1.00  0.00           N  
ATOM     19  CZ  ARG A   2     -21.191 -53.488 -40.618  1.00  0.00           C  
ATOM     20  NH1 ARG A   2     -22.391 -53.585 -41.185  1.00  0.00           N  
ATOM     21  NH2 ARG A   2     -20.408 -52.456 -40.915  1.00  0.00           N  
ATOM     22  H   ARG A   2     -23.293 -52.289 -38.065  1.00  0.00           H  
ATOM     23  HA  ARG A   2     -24.430 -54.400 -36.503  1.00  0.00           H  
ATOM     24  HB2 ARG A   2     -21.593 -53.847 -37.380  1.00  0.00           H  
ATOM     25  HB3 ARG A   2     -22.100 -55.310 -36.547  1.00  0.00           H  
ATOM     26  HG2 ARG A   2     -23.406 -56.025 -38.366  1.00  0.00           H  
ATOM     27  HG3 ARG A   2     -23.352 -54.435 -39.129  1.00  0.00           H  
ATOM     28  HD2 ARG A   2     -20.950 -56.211 -38.710  1.00  0.00           H  
ATOM     29  HD3 ARG A   2     -21.876 -56.130 -40.209  1.00  0.00           H  
ATOM     30  HE  ARG A   2     -19.864 -54.336 -39.383  1.00  0.00           H  
ATOM     31 HH11 ARG A   2     -22.984 -54.362 -40.978  1.00  0.00           H  
ATOM     32 HH12 ARG A   2     -22.703 -52.876 -41.818  1.00  0.00           H  
ATOM     33 HH21 ARG A   2     -19.501 -52.380 -40.502  1.00  0.00           H  
ATOM     34 HH22 ARG A   2     -20.727 -51.755 -41.554  1.00  0.00           H  
ATOM     35  N   ALA A   3     -22.366 -52.275 -35.050  1.00  0.00           N  
ATOM     36  CA  ALA A   3     -21.911 -51.776 -33.755  1.00  0.00           C  
ATOM     37  C   ALA A   3     -23.017 -51.066 -32.989  1.00  0.00           C  
ATOM     38  O   ALA A   3     -23.125 -51.221 -31.771  1.00  0.00           O  
ATOM     39  CB  ALA A   3     -20.704 -50.865 -33.925  1.00  0.00           C  
ATOM     40  H   ALA A   3     -22.061 -51.827 -35.867  1.00  0.00           H  
ATOM     41  HA  ALA A   3     -21.608 -52.630 -33.178  1.00  0.00           H  
ATOM     42  HB1 ALA A   3     -19.876 -51.434 -34.322  1.00  0.00           H  
ATOM     43  HB2 ALA A   3     -20.428 -50.450 -32.966  1.00  0.00           H  
ATOM     44  HB3 ALA A   3     -20.949 -50.064 -34.606  1.00  0.00           H  
HETATM   45  C1' UN1 A   4     -25.187 -49.038 -36.468  1.00  0.00           C  
HETATM   46  O1' UN1 A   4     -26.050 -49.578 -35.788  1.00  0.00           O  
HETATM   47  O   UN1 A   4     -27.354 -49.926 -33.094  1.00  0.00           O  
HETATM   48  C1  UN1 A   4     -24.553 -47.730 -36.023  1.00  0.00           C  
HETATM   49  C   UN1 A   4     -26.249 -50.421 -33.315  1.00  0.00           C  
HETATM   50  CA  UN1 A   4     -24.966 -49.629 -33.064  1.00  0.00           C  
HETATM   51  C5  UN1 A   4     -25.094 -48.180 -33.581  1.00  0.00           C  
HETATM   52  C6  UN1 A   4     -24.021 -47.760 -34.592  1.00  0.00           C  
HETATM   53  N   UN1 A   4     -23.858 -50.318 -33.698  1.00  0.00           N  
HETATM   54 H1C1 UN1 A   4     -23.733 -47.502 -36.688  1.00  0.00           H  
HETATM   55 H1C2 UN1 A   4     -25.297 -46.951 -36.097  1.00  0.00           H  
HETATM   56  HA  UN1 A   4     -24.776 -49.608 -32.000  1.00  0.00           H  
HETATM   57 H5C1 UN1 A   4     -25.037 -47.509 -32.736  1.00  0.00           H  
HETATM   58 H5C2 UN1 A   4     -26.058 -48.063 -34.050  1.00  0.00           H  
HETATM   59 H6C1 UN1 A   4     -23.194 -48.452 -34.539  1.00  0.00           H  
HETATM   60 H6C2 UN1 A   4     -23.674 -46.770 -34.334  1.00  0.00           H  
HETATM   61  H   UN1 A   4     -23.757 -50.257 -34.672  1.00  0.00           H  
HETATM   62  N   NH2 A   5     -26.092 -51.644 -33.838  1.00  0.00           N  
HETATM   63  HN1 NH2 A   5     -25.186 -51.976 -33.983  1.00  0.00           H  
HETATM   64  HN2 NH2 A   5     -26.879 -52.150 -34.075  1.00  0.00           H  
TER      65      NH2 A   5                                                      
ENDMDL                                                                          
MODEL        5                                                                  
ATOM      1  N   ALA A   1     -24.372 -49.813 -37.778  1.00  0.00           N  
ATOM      2  CA  ALA A   1     -24.828 -51.084 -38.346  1.00  0.00           C  
ATOM      3  C   ALA A   1     -24.711 -52.231 -37.337  1.00  0.00           C  
ATOM      4  O   ALA A   1     -25.668 -52.530 -36.611  1.00  0.00           O  
ATOM      5  CB  ALA A   1     -24.060 -51.400 -39.624  1.00  0.00           C  
ATOM      6  H   ALA A   1     -23.638 -49.330 -38.213  1.00  0.00           H  
ATOM      7  HA  ALA A   1     -25.869 -50.966 -38.608  1.00  0.00           H  
ATOM      8  HB1 ALA A   1     -23.003 -51.248 -39.457  1.00  0.00           H  
ATOM      9  HB2 ALA A   1     -24.396 -50.748 -40.417  1.00  0.00           H  
ATOM     10  HB3 ALA A   1     -24.235 -52.428 -39.905  1.00  0.00           H  
ATOM     11  N   ARG A   2     -23.541 -52.869 -37.292  1.00  0.00           N  
ATOM     12  CA  ARG A   2     -23.303 -53.980 -36.373  1.00  0.00           C  
ATOM     13  C   ARG A   2     -23.092 -53.477 -34.947  1.00  0.00           C  
ATOM     14  O   ARG A   2     -23.627 -54.048 -33.995  1.00  0.00           O  
ATOM     15  CB  ARG A   2     -22.091 -54.809 -36.819  1.00  0.00           C  
ATOM     16  CG  ARG A   2     -22.327 -55.634 -38.080  1.00  0.00           C  
ATOM     17  CD  ARG A   2     -22.549 -54.758 -39.306  1.00  0.00           C  
ATOM     18  NE  ARG A   2     -22.744 -55.548 -40.522  1.00  0.00           N  
ATOM     19  CZ  ARG A   2     -23.812 -56.318 -40.757  1.00  0.00           C  
ATOM     20  NH1 ARG A   2     -24.815 -56.374 -39.883  1.00  0.00           N  
ATOM     21  NH2 ARG A   2     -23.883 -57.026 -41.880  1.00  0.00           N  
ATOM     22  H   ARG A   2     -22.818 -52.584 -37.889  1.00  0.00           H  
ATOM     23  HA  ARG A   2     -24.180 -54.610 -36.388  1.00  0.00           H  
ATOM     24  HB2 ARG A   2     -21.264 -54.140 -37.005  1.00  0.00           H  
ATOM     25  HB3 ARG A   2     -21.821 -55.484 -36.021  1.00  0.00           H  
ATOM     26  HG2 ARG A   2     -21.464 -56.259 -38.252  1.00  0.00           H  
ATOM     27  HG3 ARG A   2     -23.197 -56.256 -37.930  1.00  0.00           H  
ATOM     28  HD2 ARG A   2     -23.424 -54.149 -39.144  1.00  0.00           H  
ATOM     29  HD3 ARG A   2     -21.687 -54.120 -39.437  1.00  0.00           H  
ATOM     30  HE  ARG A   2     -22.035 -55.514 -41.198  1.00  0.00           H  
ATOM     31 HH11 ARG A   2     -24.779 -55.837 -39.041  1.00  0.00           H  
ATOM     32 HH12 ARG A   2     -25.608 -56.955 -40.069  1.00  0.00           H  
ATOM     33 HH21 ARG A   2     -23.139 -56.981 -42.547  1.00  0.00           H  
ATOM     34 HH22 ARG A   2     -24.680 -57.603 -42.059  1.00  0.00           H  
ATOM     35  N   ALA A   3     -22.303 -52.409 -34.806  1.00  0.00           N  
ATOM     36  CA  ALA A   3     -22.015 -51.836 -33.494  1.00  0.00           C  
ATOM     37  C   ALA A   3     -23.226 -51.132 -32.897  1.00  0.00           C  
ATOM     38  O   ALA A   3     -23.477 -51.239 -31.695  1.00  0.00           O  
ATOM     39  CB  ALA A   3     -20.826 -50.888 -33.570  1.00  0.00           C  
ATOM     40  H   ALA A   3     -21.902 -52.002 -35.603  1.00  0.00           H  
ATOM     41  HA  ALA A   3     -21.755 -52.650 -32.843  1.00  0.00           H  
ATOM     42  HB1 ALA A   3     -19.972 -51.414 -33.971  1.00  0.00           H  
ATOM     43  HB2 ALA A   3     -20.591 -50.524 -32.580  1.00  0.00           H  
ATOM     44  HB3 ALA A   3     -21.070 -50.055 -34.212  1.00  0.00           H  
HETATM   45  C1' UN1 A   4     -24.947 -49.288 -36.697  1.00  0.00           C  
HETATM   46  O1' UN1 A   4     -25.883 -49.829 -36.121  1.00  0.00           O  
HETATM   47  O   UN1 A   4     -27.551 -50.145 -33.606  1.00  0.00           O  
HETATM   48  C1  UN1 A   4     -24.408 -47.950 -36.212  1.00  0.00           C  
HETATM   49  C   UN1 A   4     -26.413 -50.615 -33.650  1.00  0.00           C  
HETATM   50  CA  UN1 A   4     -25.196 -49.769 -33.275  1.00  0.00           C  
HETATM   51  C5  UN1 A   4     -25.303 -48.349 -33.870  1.00  0.00           C  
HETATM   52  C6  UN1 A   4     -24.101 -47.918 -34.717  1.00  0.00           C  
HETATM   53  N   UN1 A   4     -23.996 -50.444 -33.736  1.00  0.00           N  
HETATM   54 H1C1 UN1 A   4     -23.499 -47.730 -36.753  1.00  0.00           H  
HETATM   55 H1C2 UN1 A   4     -25.142 -47.190 -36.429  1.00  0.00           H  
HETATM   56  HA  UN1 A   4     -25.143 -49.698 -32.198  1.00  0.00           H  
HETATM   57 H5C1 UN1 A   4     -25.409 -47.644 -33.058  1.00  0.00           H  
HETATM   58 H5C2 UN1 A   4     -26.185 -48.297 -34.490  1.00  0.00           H  
HETATM   59 H6C1 UN1 A   4     -23.271 -48.578 -34.514  1.00  0.00           H  
HETATM   60 H6C2 UN1 A   4     -23.830 -46.910 -34.443  1.00  0.00           H  
HETATM   61  H   UN1 A   4     -23.778 -50.422 -34.692  1.00  0.00           H  
HETATM   62  N   NH2 A   5     -26.155 -51.858 -34.077  1.00  0.00           N  
HETATM   63  HN1 NH2 A   5     -25.229 -52.167 -34.081  1.00  0.00           H  
HETATM   64  HN2 NH2 A   5     -26.889 -52.402 -34.387  1.00  0.00           H  
TER      65      NH2 A   5                                                      
ENDMDL                                                                          
CONECT    1   45                                                                
CONECT   37   53                                                                
CONECT   45    1   46   48                                                      
CONECT   46   45                                                                
CONECT   47   49                                                                
CONECT   48   45   52   54   55                                                 
CONECT   49   47   50   62                                                      
CONECT   50   49   51   53   56                                                 
CONECT   51   50   52   57   58                                                 
CONECT   52   48   51   59   60                                                 
CONECT   53   37   50   61                                                      
CONECT   54   48                                                                
CONECT   55   48                                                                
CONECT   56   50                                                                
CONECT   57   51                                                                
CONECT   58   51                                                                
CONECT   59   52                                                                
CONECT   60   52                                                                
CONECT   61   53                                                                
CONECT   62   49   63   64                                                      
CONECT   63   62                                                                
CONECT   64   62                                                                
MASTER       68    0    2    0    0    0    0    6   31    1   22    1          
END