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Database: PDB
Entry: 1S4G
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HEADER    CELL ADHESION                           16-JAN-04   1S4G              
TITLE     SOMATOMEDIN-B DOMAIN OF HUMAN PLASMA VITRONECTIN.                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: VITRONECTIN;                                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: SOMATOMEDIN B                                              
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 TISSUE: PLASMA                                                       
KEYWDS    SOMATOMEDIN B DOMAIN, DISULFIDE KNOT, VITRONECTIN, CELL               
KEYWDS   2 ADHESION                                                             
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    A.MAYASUNDARI,N.A.WHITTEMORE,E.H.SERPERSU,C.B.PETERSON                
REVDAT   3   24-FEB-09 1S4G    1       VERSN                                    
REVDAT   2   19-APR-05 1S4G    1       JRNL                                     
REVDAT   1   08-JUN-04 1S4G    0                                                
JRNL        AUTH   A.MAYASUNDARI,N.A.WHITTEMORE,E.H.SERPERSU,                   
JRNL        AUTH 2 C.B.PETERSON                                                 
JRNL        TITL   THE SOLUTION STRUCTURE OF THE N-TERMINAL DOMAIN OF           
JRNL        TITL 2 HUMAN VITRONECTIN: PROXIMAL SITES THAT REGULATE              
JRNL        TITL 3 FIBRINOLYSIS AND CELL MIGRATION                              
JRNL        REF    J.BIOL.CHEM.                  V. 279 29359 2004              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   15123712                                                     
JRNL        DOI    10.1074/JBC.M401279200                                       
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : DISCOVER DISCOVER 3 (2000)                           
REMARK   3   AUTHORS     : ACCELRYS (SAN DIEGO, CA)                             
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NOE CROSS-PEAK INTENSITIES WERE           
REMARK   3  CONVERTED INTO DISTANCE RESTRAINTS AS FOLLOWS: STRONG, 1.8-2.7      
REMARK   3  ; MEDIUM, 1.8-3.4 ; WEAK, 1.8-4.5 , AND VERY WEAK 1.8-6.0. AN       
REMARK   3  ADDITIONAL 1.0 WAS ADDED TO UPPER LIMITS INVOLVING METHYL           
REMARK   3  PROTONS, 0.5 FOR METHYLENE PROTONS AND 2.3 FOR DEGENERATE HD        
REMARK   3  AND HE PROTONS OF TYROSINES AND PHENYLALANINES. ALSO, A 0.2         
REMARK   3  WAS ADDED TO THE UPPER LIMITS OF NOES INVOLVING AMIDE PROTONS.      
REMARK   3  BACKBONE F ANGLES WERE RESTRAINED TO -120 50 FOR 3JHNHA = 8-9       
REMARK   3  HZ, AND -120 40 FOR JHNHA > 9HZ. A RESTRAINT OF 100 80 WAS          
REMARK   3  ALSO APPLIED TO F ANGLE FOR RESIDUES THAT SHOW STRONGER NHI-        
REMARK   3  HAI-1 NOE THAN THE INTRARESIDUE NH-HA NOE. A TOTAL OF 329 NOE       
REMARK   3  RESTRAINTS AND 18 F RESTRAINTS WERE USED IN STRUCTURE               
REMARK   3  DETERMINATION. RANDOM STRUCTURES WERE GENERATED BY SUBJECTING       
REMARK   3  THE PEPTIDE TO AN INITIAL 10000-STEP MINIMIZATION AT 298K. THE      
REMARK   3  TEMPERATURE WAS THEN RAISED GRADUALLY TO 1000K DURING A 1000        
REMARK   3  STEP DYNAMICS SIMULATION. THE PEPTIDE WAS SUBJECTED TO              
REMARK   3  MINIMIZATION AND A 10PS DYNAMICS AT 1000K. THE NMR-DERIVED          
REMARK   3  RESTRAINTS WERE THEN IMPOSED ON THE PEPTIDE AND THE PEPTIDE         
REMARK   3  WAS SLOWLY ANNEALED TO 298K IN A 100PS TRAJECTORY. FINALLY,         
REMARK   3  THE STRUCTURES WERE SUBJECTED TO FURTHER MINIMIZATION AT 298K.      
REMARK   3  THE FORCE CONSTANT FOR THE DISTANCE RESTRAINTS WAS 100 KCAL/        
REMARK   3  MOL 2 AND THE DIELECTRIC CONSTANT WAS 4.                            
REMARK   4                                                                      
REMARK   4 1S4G COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-JAN-04.                  
REMARK 100 THE RCSB ID CODE IS RCSB021354.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 4.4                                
REMARK 210  IONIC STRENGTH                 : LOW                                
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : ISOLATED FROM HUMAN PLASMA         
REMARK 210                                   VITRONECTIN BY CNBR CLEAVAGE       
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D NOESY, 2D TOCSY, DQF-COSY       
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : INOVA                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : DISCOVER DISCOVER 3 (2000),        
REMARK 210                                   FELIX FELIX 2000, SPARKY,          
REMARK 210                                   MOLMOL, PROCHECK                   
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 60                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH FAVORABLE NON      
REMARK 210                                   -BOND 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 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  1 VAL A  15       86.49     66.76                                   
REMARK 500  1 CYS A  21      -63.61   -160.78                                   
REMARK 500  1 ASP A  22     -102.12    -84.08                                   
REMARK 500  1 GLU A  23      -68.96     75.77                                   
REMARK 500  1 LEU A  24      -46.48    178.83                                   
REMARK 500  1 GLN A  29     -108.59     75.01                                   
REMARK 500  1 ASP A  34      -58.79   -139.92                                   
REMARK 500  1 THR A  36      -79.83    -83.01                                   
REMARK 500  1 GLN A  42      -63.27   -107.42                                   
REMARK 500  1 ARG A  45      -68.32     67.44                                   
REMARK 500  1 VAL A  48      -81.73     66.64                                   
REMARK 500  2 SER A   4       73.82     55.56                                   
REMARK 500  2 CYS A   5       89.21     61.72                                   
REMARK 500  2 LYS A   6      -66.66   -131.75                                   
REMARK 500  2 LYS A  17      -58.95   -137.14                                   
REMARK 500  2 LYS A  18      -49.72   -152.99                                   
REMARK 500  2 CYS A  19       93.37    151.70                                   
REMARK 500  2 ASP A  34      -62.98   -131.87                                   
REMARK 500  2 ARG A  45      -52.77   -153.55                                   
REMARK 500  2 VAL A  48      -50.01     78.52                                   
REMARK 500  2 THR A  50      -61.44     72.91                                   
REMARK 500  3 SER A   4      133.76     74.04                                   
REMARK 500  3 GLU A  11      -72.88    -79.71                                   
REMARK 500  3 ASN A  14      -46.66     80.45                                   
REMARK 500  3 VAL A  15     -169.57    -74.20                                   
REMARK 500  3 CYS A  19       76.45     53.29                                   
REMARK 500  3 CYS A  31      -57.89     68.85                                   
REMARK 500  3 TYR A  35     -147.88   -126.42                                   
REMARK 500  4 GLU A   3      -41.89   -160.26                                   
REMARK 500  4 SER A   4       46.25   -155.03                                   
REMARK 500  4 CYS A   5       60.80     34.98                                   
REMARK 500  4 ARG A   8       45.53    -79.94                                   
REMARK 500  4 ASP A  16      -91.63     33.61                                   
REMARK 500  4 LYS A  17       55.73   -145.53                                   
REMARK 500  4 CYS A  19      116.42   -162.25                                   
REMARK 500  4 TYR A  27      -76.61    -94.07                                   
REMARK 500  4 GLN A  29      -53.89     75.18                                   
REMARK 500  4 SER A  30       68.68     77.65                                   
REMARK 500  4 THR A  33      -55.90     72.99                                   
REMARK 500  4 ASP A  34      -98.91    -77.23                                   
REMARK 500  4 GLU A  38      166.81     67.85                                   
REMARK 500  4 GLN A  42      -61.33   -143.25                                   
REMARK 500  4 THR A  44      -66.89   -145.55                                   
REMARK 500  4 VAL A  48      -61.62     73.05                                   
REMARK 500  4 PHE A  49      103.81    -56.51                                   
REMARK 500  5 GLN A   2      -84.42     53.15                                   
REMARK 500  5 CYS A  19      156.58     74.84                                   
REMARK 500  5 GLN A  20      -58.49   -137.87                                   
REMARK 500  5 CYS A  21       77.59   -161.75                                   
REMARK 500  5 GLU A  23      170.74     73.25                                   
REMARK 500  5 SER A  30       34.44   -164.64                                   
REMARK 500  5 CYS A  31      -69.85   -157.55                                   
REMARK 500  5 THR A  33      -45.69     75.85                                   
REMARK 500  5 ALA A  37      -46.57   -167.19                                   
REMARK 500  5 GLN A  42      -89.28   -107.86                                   
REMARK 500  5 ARG A  45      -50.77   -159.54                                   
REMARK 500  5 VAL A  48      -82.23     63.99                                   
REMARK 500  5 THR A  50     -140.26    -79.30                                   
REMARK 500  6 GLN A   2       35.20   -145.11                                   
REMARK 500  6 GLU A   3      -71.82   -158.52                                   
REMARK 500  6 CYS A   9      -54.06   -160.80                                   
REMARK 500  6 THR A  10      -50.85   -154.56                                   
REMARK 500  6 PHE A  13      179.08     66.95                                   
REMARK 500  6 CYS A  19       98.55   -169.26                                   
REMARK 500  6 CYS A  21      -94.31   -150.25                                   
REMARK 500  6 GLU A  23      -65.34   -156.67                                   
REMARK 500  6 LEU A  24      -51.21   -171.05                                   
REMARK 500  6 CYS A  32      -65.84   -148.73                                   
REMARK 500  6 ALA A  37      -58.26   -169.64                                   
REMARK 500  6 CYS A  39      -75.63    -62.85                                   
REMARK 500  6 PRO A  41      -96.34    -72.17                                   
REMARK 500  6 GLN A  42      -72.35    -94.69                                   
REMARK 500  6 PHE A  49       40.82    -91.95                                   
REMARK 500  7 GLU A   3     -155.90   -109.08                                   
REMARK 500  7 SER A   4     -179.19     61.91                                   
REMARK 500  7 ASP A  16      120.16     67.51                                   
REMARK 500  7 CYS A  19      107.95   -165.71                                   
REMARK 500  7 GLN A  20       55.38   -105.54                                   
REMARK 500  7 CYS A  21      -38.23     73.70                                   
REMARK 500  7 ASP A  22     -172.52    -67.06                                   
REMARK 500  7 GLU A  23      138.11     79.89                                   
REMARK 500  7 LEU A  24       89.37    -67.16                                   
REMARK 500  7 CYS A  25      -54.51   -154.83                                   
REMARK 500  7 SER A  26       88.12    -61.28                                   
REMARK 500  7 TYR A  27      -63.43   -130.80                                   
REMARK 500  7 CYS A  31       37.50     38.90                                   
REMARK 500  7 THR A  33      -86.52     53.43                                   
REMARK 500  7 THR A  36     -151.49   -168.48                                   
REMARK 500  7 ALA A  37      -68.52     73.64                                   
REMARK 500  7 VAL A  48      -67.10     73.95                                   
REMARK 500  7 PHE A  49       41.55    -86.56                                   
REMARK 500  8 SER A   4     -121.11     43.27                                   
REMARK 500  8 LYS A   6      -65.98   -139.71                                   
REMARK 500  8 GLU A  11      -97.44    -87.93                                   
REMARK 500  8 PHE A  13     -132.77    179.77                                   
REMARK 500  8 LYS A  18       77.26   -151.95                                   
REMARK 500  8 CYS A  19       75.34     63.83                                   
REMARK 500  8 SER A  26      -63.97   -138.06                                   
REMARK 500  8 SER A  30       49.35     39.63                                   
REMARK 500  8 THR A  33      -62.76     73.24                                   
REMARK 500  8 ASP A  34      -85.24    -81.57                                   
REMARK 500  8 ALA A  37      -45.63   -139.73                                   
REMARK 500  8 THR A  44      -45.81   -157.02                                   
REMARK 500  9 SER A   4     -102.20     59.26                                   
REMARK 500  9 CYS A   5       55.26   -141.84                                   
REMARK 500  9 PHE A  13      -65.18     69.02                                   
REMARK 500  9 ASN A  14       92.10     64.91                                   
REMARK 500  9 CYS A  19      129.78   -179.50                                   
REMARK 500  9 CYS A  21      -65.56    179.42                                   
REMARK 500  9 GLU A  23      -56.18   -127.18                                   
REMARK 500  9 LEU A  24      -50.12    177.15                                   
REMARK 500  9 CYS A  25       49.16    -79.53                                   
REMARK 500  9 SER A  26       33.66    -91.04                                   
REMARK 500  9 TYR A  27      -51.60   -146.66                                   
REMARK 500  9 CYS A  39      -67.21    166.88                                   
REMARK 500  9 VAL A  48      -70.92    -67.71                                   
REMARK 500 10 CYS A   5       60.04     22.31                                   
REMARK 500 10 CYS A   9       95.25    -57.12                                   
REMARK 500 10 ASN A  14      117.27   -167.97                                   
REMARK 500 10 CYS A  19      146.41     71.15                                   
REMARK 500 10 GLN A  20      -56.53   -121.51                                   
REMARK 500 10 CYS A  21       85.44   -162.74                                   
REMARK 500 10 ASP A  22     -152.12    -89.87                                   
REMARK 500 10 GLN A  29      -78.76     65.66                                   
REMARK 500 10 SER A  30     -105.01     18.64                                   
REMARK 500 10 ALA A  37      -46.65   -166.49                                   
REMARK 500 11 SER A   4      -62.59     73.20                                   
REMARK 500 11 LYS A   6       57.78   -103.35                                   
REMARK 500 11 CYS A   9      -39.22   -176.46                                   
REMARK 500 11 THR A  10      -76.75   -135.27                                   
REMARK 500 11 ASN A  14      -35.46   -155.80                                   
REMARK 500 11 ASP A  16      -90.74   -102.03                                   
REMARK 500 11 LYS A  17      -56.90   -149.96                                   
REMARK 500 11 CYS A  19      143.55   -176.61                                   
REMARK 500 11 CYS A  21       48.61   -158.62                                   
REMARK 500 11 SER A  30       77.46    -66.19                                   
REMARK 500 11 ASP A  34      -21.19   -171.70                                   
REMARK 500 11 LYS A  40      147.39    171.33                                   
REMARK 500 11 VAL A  43       48.56    -81.41                                   
REMARK 500 12 SER A   4     -172.97     62.02                                   
REMARK 500 12 LYS A  17      -57.52   -136.51                                   
REMARK 500 12 LYS A  18      -57.64   -160.15                                   
REMARK 500 12 CYS A  19       85.90   -174.63                                   
REMARK 500 12 CYS A  21       52.63   -157.19                                   
REMARK 500 12 TYR A  28      -57.65   -150.88                                   
REMARK 500 12 GLN A  29       44.82   -154.73                                   
REMARK 500 12 CYS A  31      -72.84    -44.73                                   
REMARK 500 12 ASP A  34      -66.02   -137.32                                   
REMARK 500 12 GLN A  42      -68.55   -137.31                                   
REMARK 500 12 ASP A  47      -79.00     63.02                                   
REMARK 500 12 VAL A  48      -65.07     69.31                                   
REMARK 500 12 THR A  50       81.29     77.05                                   
REMARK 500 13 SER A   4       18.86     57.35                                   
REMARK 500 13 LYS A   6      -60.84    -93.34                                   
REMARK 500 13 THR A  10      -40.67   -133.62                                   
REMARK 500 13 VAL A  15      -65.29     75.84                                   
REMARK 500 13 GLN A  20      -78.39    -71.55                                   
REMARK 500 13 CYS A  21      112.87   -165.13                                   
REMARK 500 13 ASP A  22      -90.59     63.71                                   
REMARK 500 13 GLU A  23     -105.46     59.66                                   
REMARK 500 13 SER A  26      -66.82     -5.83                                   
REMARK 500 13 ALA A  37      152.26     86.47                                   
REMARK 500 13 CYS A  39      -61.64     74.68                                   
REMARK 500 13 VAL A  48      -70.63     74.92                                   
REMARK 500 14 CYS A   5       83.20     50.73                                   
REMARK 500 14 CYS A   9      139.79   -174.64                                   
REMARK 500 14 CYS A  21      -54.64   -168.00                                   
REMARK 500 14 ASP A  22       95.61    -65.92                                   
REMARK 500 14 SER A  30     -161.52     57.05                                   
REMARK 500 14 CYS A  31      -90.26     47.14                                   
REMARK 500 14 ASP A  34     -104.91   -147.31                                   
REMARK 500 14 THR A  36     -164.12    -78.04                                   
REMARK 500 14 ALA A  37      -39.16     82.49                                   
REMARK 500 14 ARG A  45      -94.44   -164.19                                   
REMARK 500 14 ASP A  47      -85.76     50.69                                   
REMARK 500 14 THR A  50       78.22     71.51                                   
REMARK 500 15 GLN A   2      -64.08    -98.23                                   
REMARK 500 15 GLU A  11       31.15   -155.65                                   
REMARK 500 15 PHE A  13      166.98     72.52                                   
REMARK 500 15 GLN A  29      -52.82   -162.47                                   
REMARK 500 15 CYS A  31      -50.28    179.25                                   
REMARK 500 15 CYS A  32      -69.27   -141.74                                   
REMARK 500 15 ALA A  37     -155.06   -156.92                                   
REMARK 500 15 GLU A  38       46.74   -144.65                                   
REMARK 500 15 VAL A  48      -71.63     69.57                                   
REMARK 500 16 SER A   4      -70.15   -163.63                                   
REMARK 500 16 LYS A   6     -131.23    -81.32                                   
REMARK 500 16 VAL A  15       76.78   -117.96                                   
REMARK 500 16 GLN A  20       69.07   -154.18                                   
REMARK 500 16 ASP A  22       -9.09   -151.08                                   
REMARK 500 16 CYS A  25      -43.68    177.97                                   
REMARK 500 16 SER A  30      -96.44   -157.86                                   
REMARK 500 16 ASP A  34      -73.04   -120.96                                   
REMARK 500 16 ASP A  47      -79.63     64.98                                   
REMARK 500 17 SER A   4      -62.60     74.89                                   
REMARK 500 17 PHE A  13      -53.77   -167.77                                   
REMARK 500 17 ASN A  14      -62.44   -162.07                                   
REMARK 500 17 LYS A  18      -64.12     74.79                                   
REMARK 500 17 CYS A  19       81.25   -158.11                                   
REMARK 500 17 CYS A  21      -35.30   -145.14                                   
REMARK 500 17 ASP A  22      -67.24   -150.20                                   
REMARK 500 17 LEU A  24      -69.07     83.05                                   
REMARK 500 17 SER A  26      -48.95   -161.52                                   
REMARK 500 17 GLN A  29      -73.53   -154.97                                   
REMARK 500 17 SER A  30      -73.09   -169.21                                   
REMARK 500 17 THR A  33      -66.06     66.72                                   
REMARK 500 17 ASP A  34     -104.25    -79.02                                   
REMARK 500 17 THR A  36      136.69   -170.11                                   
REMARK 500 17 ALA A  37      -69.39    165.46                                   
REMARK 500 17 GLN A  42     -157.95   -157.75                                   
REMARK 500 17 ARG A  45      -64.07   -165.45                                   
REMARK 500 17 ASP A  47       73.06     48.58                                   
REMARK 500 17 VAL A  48       19.28     58.33                                   
REMARK 500 17 THR A  50      -56.10   -121.85                                   
REMARK 500 18 LYS A   6      -60.15   -137.97                                   
REMARK 500 18 LYS A  18       60.42   -109.16                                   
REMARK 500 18 CYS A  19       93.87     58.51                                   
REMARK 500 18 CYS A  21       65.82   -166.52                                   
REMARK 500 18 GLN A  29       54.55     31.60                                   
REMARK 500 18 CYS A  31       71.84   -150.05                                   
REMARK 500 18 CYS A  32      -87.37   -156.52                                   
REMARK 500 18 TYR A  35     -176.24   -175.98                                   
REMARK 500 18 CYS A  39     -143.74     51.30                                   
REMARK 500 18 ARG A  45      -63.50    -96.50                                   
REMARK 500 18 VAL A  48      -76.23     69.31                                   
REMARK 500 18 THR A  50      -57.31     76.36                                   
REMARK 500 19 CYS A   9     -118.13    -90.64                                   
REMARK 500 19 ASN A  14      -91.62    -74.70                                   
REMARK 500 19 CYS A  21      -51.01    179.05                                   
REMARK 500 19 GLN A  29       51.48     28.57                                   
REMARK 500 19 CYS A  31     -106.96     50.11                                   
REMARK 500 19 THR A  33      -54.67     72.98                                   
REMARK 500 19 TYR A  35       84.08   -154.55                                   
REMARK 500 19 ALA A  37      -44.67   -157.26                                   
REMARK 500 19 LYS A  40       67.23   -171.46                                   
REMARK 500 19 PRO A  41       90.04    -66.99                                   
REMARK 500 19 ARG A  45      -77.85     67.69                                   
REMARK 500 19 ASP A  47     -159.86     60.17                                   
REMARK 500 20 ARG A   8      -66.84   -153.17                                   
REMARK 500 20 GLU A  11      -66.32    -93.60                                   
REMARK 500 20 VAL A  15      -63.26   -129.09                                   
REMARK 500 20 ASP A  16      -89.24    -78.91                                   
REMARK 500 20 GLN A  20      -50.22   -156.21                                   
REMARK 500 20 CYS A  21       84.69   -162.09                                   
REMARK 500 20 CYS A  31      -66.46     70.04                                   
REMARK 500 20 ASP A  34      -58.56   -139.98                                   
REMARK 500 20 ALA A  37      -62.94     84.67                                   
REMARK 500 20 CYS A  39      -69.24     68.01                                   
REMARK 500 20 VAL A  48      -76.15     67.59                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500  1 TYR A  27         0.07    SIDE_CHAIN                              
REMARK 500  2 TYR A  27         0.12    SIDE_CHAIN                              
REMARK 500  4 TYR A  27         0.08    SIDE_CHAIN                              
REMARK 500  5 ARG A   8         0.09    SIDE_CHAIN                              
REMARK 500  5 TYR A  35         0.08    SIDE_CHAIN                              
REMARK 500  6 TYR A  28         0.07    SIDE_CHAIN                              
REMARK 500  7 TYR A  35         0.11    SIDE_CHAIN                              
REMARK 500  9 TYR A  27         0.10    SIDE_CHAIN                              
REMARK 500  9 TYR A  35         0.07    SIDE_CHAIN                              
REMARK 500 10 TYR A  35         0.06    SIDE_CHAIN                              
REMARK 500 13 TYR A  27         0.07    SIDE_CHAIN                              
REMARK 500 13 TYR A  28         0.07    SIDE_CHAIN                              
REMARK 500 13 TYR A  35         0.14    SIDE_CHAIN                              
REMARK 500 17 TYR A  28         0.09    SIDE_CHAIN                              
REMARK 500 17 TYR A  35         0.08    SIDE_CHAIN                              
REMARK 500 18 TYR A  27         0.08    SIDE_CHAIN                              
REMARK 500 19 TYR A  27         0.07    SIDE_CHAIN                              
REMARK 500 19 TYR A  35         0.08    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE OH A 52                   
DBREF  1S4G A    1    51  UNP    P04004   VTNC_HUMAN      20     70             
SEQRES   1 A   51  ASP GLN GLU SER CYS LYS GLY ARG CYS THR GLU GLY PHE          
SEQRES   2 A   51  ASN VAL ASP LYS LYS CYS GLN CYS ASP GLU LEU CYS SER          
SEQRES   3 A   51  TYR TYR GLN SER CYS CYS THR ASP TYR THR ALA GLU CYS          
SEQRES   4 A   51  LYS PRO GLN VAL THR ARG GLY ASP VAL PHE THR MET              
HET     OH  A  52       2                                                       
HETNAM      OH HYDROXIDE ION                                                    
FORMUL   2   OH    H O 1-                                                       
SSBOND   1 CYS A    5    CYS A    9                          1555   1555  2.05  
SSBOND   2 CYS A   19    CYS A   31                          1555   1555  2.04  
SSBOND   3 CYS A   21    CYS A   32                          1555   1555  2.06  
SSBOND   4 CYS A   25    CYS A   39                          1555   1555  2.05  
LINK         C   MET A  51                 O    OH A  52     1555   1555  1.36  
SITE     1 AC1  2 THR A  50  MET A  51                                          
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 LINES ARE NOT SHOWN.)
END                                                                             
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