*HEADER   BLOOD COAGULATION INHIBITOR             06-SEP-95   1FVL    
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: FLAVORIDIN;                                      
*COMPND  3 CHAIN: NULL                                                
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: TRIMERESURUS FLAVOVIRIDIS;            
*SOURCE  3 ORGANISM_COMMON: HABU                                      
*KEYWDS   GP IIB/IIIA ANTAGONIST                                      
*EXPDTA   NMR, 18 STRUCTURES                                          
*AUTHOR   H.SENN,W.KLAUS                                              
*REVDAT  1   29-JAN-96 1FVL    0                                      


  2 GLU  
         HN      3 GLU  HN      5.00
         HA      3 GLU  HN      2.50
  3 GLU  
         HN      3 GLU  QB      3.72
         HN      4 CYSS HN      5.00
         HA      4 CYSS HN      2.90
         HB2     4 CYSS HN      6.00
         HB3     4 CYSS HN      6.00
         QG      4 CYSS HN      7.00
  4 CYSS 
         HN      4 CYSS HB2     3.40
         HN      5 ASP  HN      5.00
         HN     20 LYS+ QB      5.88
         HA      5 ASP  HN      2.50
         HA      6 CYSS HN      5.00
         HA     19 CYSS HB2     5.00
         HA     19 CYSS HB3     5.00
         HA     20 LYS+ HG2     5.00
         HA     20 LYS+ HG3     5.00
         HA     20 LYS+ QG      4.18
         CB     19 CYSS SG      3.10
         HB2     5 ASP  HN      5.00
         HB2    19 CYSS QB      5.88
         HB3     5 ASP  HN      3.40
         HB3     6 CYSS HN      5.00
         HB3    19 CYSS HA      6.00
         SG     19 CYSS CB      3.10
         SG     19 CYSS SG      2.10
  5 ASP  
         HN      6 CYSS HN      2.90
         HN     19 CYSS QB      6.88
         HN     20 LYS+ HN      6.00
         HN     20 LYS+ HA      5.00
         HN     20 LYS+ QG      7.00
         HN     21 LEU  HB2     6.00
         HN     21 LEU  HG      5.00
         QB     21 LEU  HG      5.00
         QB     21 LEU  QD1     6.00
         QB     21 LEU  QD2     6.00
         QB     21 LEU  QQD     5.29
  6 CYSS 
         HN     19 CYSS QB      6.88
         HA     28 ALA  QB      5.00
         CB     14 CYSS SG      3.10
         QB      8 SER  HN      5.88
         SG     14 CYSS CB      3.10
         SG     14 CYSS SG      2.10
  7 GLY  
         HN      8 SER  HN      3.40
         HN     28 ALA  QB      7.00
         HN     29 ASP  QB      5.88
  8 SER  
         HN      8 SER  QB      3.50
         HN      9 PRO  QD      6.00
         HN     11 ASN  QB      4.28
         HA      9 PRO  HB3     6.00
         HA      9 PRO  QD      3.50
         HA     10 SER  HN      5.00
         HB2    11 ASN  HB2     6.75
         HB2    11 ASN  HB3     6.75
         HB3    11 ASN  HB2     6.75
         HB3    11 ASN  HB3     6.75
         QB     10 SER  HN      5.88
         QB     11 ASN  HN      5.88
         QB     11 ASN  QB      5.81
         QB     11 ASN  HD22    5.88
  9 PRO  
         HA     10 SER  HN      3.40
         HA     11 ASN  HN      5.00
         HA     16 ALA  HA      5.00
         HA     16 ALA  QB      5.00
         HB2    10 SER  HN      3.00
         HB2    11 ASN  HN      5.00
         HB3    11 ASN  HN      6.00
         HB3    16 ALA  QB      6.00
 10 SER  
         HN     11 ASN  HN      2.90
         HA     11 ASN  HN      3.40
 11 ASN  
         HN     11 ASN  QB      3.50
         HN     12 PRO  HD2     5.00
         HN     12 PRO  HD3     5.00
         HA     12 PRO  HD2     2.90
         HA     12 PRO  HD3     2.90
         HA     13 CYSS HN      5.00
         QB     11 ASN  HD21    3.13
         QB     11 ASN  HD22    3.72
         QB     13 CYSS HN      5.88
         HD21   13 CYSS QB      5.88
         HD21   28 ALA  QB      6.00
         HD22   13 CYSS HN      5.00
         HD22   28 ALA  QB      5.00
 12 PRO  
         HA     13 CYSS HN      3.40
         HA     14 CYSS HN      5.00
         QG     13 CYSS HN      5.37
         QD     13 CYSS HN      4.28
 13 CYSS 
         HN     14 CYSS HN      2.90
         HN     21 LEU  QQD    10.57
         HN     28 ALA  HA      5.00
         HA     25 ALA  QB      6.00
         HA     36 CYSS HB2     5.00
         HA     36 CYSS HB3     5.00
         CB     36 CYSS SG      3.10
         HB2    21 LEU  QD1     9.14
         HB2    21 LEU  QD2     9.14
         HB2    28 ALA  QB      5.00
         HB3    21 LEU  QD1     9.14
         HB3    21 LEU  QD2     9.14
         HB3    28 ALA  QB      5.00
         QB     14 CYSS HN      5.88
         QB     21 LEU  QQD     7.03
         QB     28 ALA  HA      4.28
         SG     36 CYSS CB      3.10
         SG     36 CYSS SG      2.10
 14 CYSS 
         HA     15 ASP  HN      2.50
         HA     15 ASP  QB      6.88
         HA     21 LEU  HA      3.00
         HA     21 LEU  HB2     6.00
         HA     21 LEU  HB3     5.00
         HA     21 LEU  QD1     7.50
         HA     21 LEU  QD2     7.50
         HA     21 LEU  QQD     6.61
         HA     22 ARG+ HN      5.00
         QB     15 ASP  HN      5.00
         QB     19 CYSS HN      8.00
         QB     20 LYS+ HN      8.00
         QB     22 ARG+ HN      7.00
 15 ASP  
         HN     15 ASP  QB      3.50
         HN     20 LYS+ HN      5.00
         HN     21 LEU  HA      5.00
         HN     21 LEU  HB2     6.00
         HA     16 ALA  HN      2.90
         HB2    16 ALA  HN      6.00
         HB2    17 ALA  HN      6.00
         HB3    16 ALA  HN      6.00
         HB3    17 ALA  HN      6.00
         QB     17 ALA  HN      5.45
         QB     18 THR  HN      5.38
         QB     18 THR  QG2     7.88
         QB     19 CYSS HN      5.88
         QB     20 LYS+ HN      5.88
 16 ALA  
         HN     16 ALA  QB      3.50
         HN     17 ALA  HN      3.40
         HN     18 THR  HN      5.00
         HA     17 ALA  HN      3.40
         HA     18 THR  HN      5.00
         HA     19 CYSS HN      5.00
         QB     17 ALA  HN      4.20
 17 ALA  
         HN     17 ALA  QB      3.50
         HN     18 THR  HN      2.90
         QB     18 THR  HN      4.40
         QB     19 CYSS HN      7.00
 18 THR  
         HN     18 THR  HB      3.40
         HN     19 CYSS HN      2.50
         HN     20 LYS+ HN      5.00
         HA     19 CYSS HN      3.40
         HB     19 CYSS HN      5.00
         HB     20 LYS+ HN      5.00
         QG2    19 CYSS HN      7.00
         QG2    20 LYS+ HN      7.00
 19 CYSS 
         HN     19 CYSS HB2     3.50
         HN     19 CYSS HB3     3.50
         HN     20 LYS+ HN      3.40
         HN     20 LYS+ QB      6.88
         HA     20 LYS+ HN      3.40
 20 LYS+ 
         HN     20 LYS+ QG      6.00
         HA     21 LEU  HN      2.90
         QB     21 LEU  HN      4.28
         QG     21 LEU  HN      7.00
 21 LEU  
         HN     21 LEU  QD1     6.50
         HN     21 LEU  QD2     6.50
         HN     21 LEU  QQD     6.05
         HA     22 ARG+ HN      2.50
         HB2    25 ALA  HN      5.00
         QD1    22 ARG+ HN      9.00
         QD1    27 CYSS HN      9.00
         QD1    27 CYSS HA      4.00
         QD1    28 ALA  HA      7.00
         QD2    22 ARG+ HN      9.00
         QD2    27 CYSS HN      9.00
         QD2    27 CYSS HA      4.00
         QD2    28 ALA  HA      7.00
         QQD    22 ARG+ HN      8.09
         QQD    25 ALA  HN     10.57
         QQD    26 GLN  HA      6.57
         QQD    27 CYSS HN      8.09
         QQD    28 ALA  HA      5.88
         QQD    29 ASP  HN     10.57
         QQD    29 ASP  HA      8.57
 22 ARG+ 
         HN     22 ARG+ HB2     4.00
         HN     22 ARG+ HB3     4.00
         HN     22 ARG+ QB      3.38
         HN     22 ARG+ QG      5.00
         HN     22 ARG+ QD      5.88
         HN     25 ALA  HN      5.00
         HA     23 PRO  HD2     4.00
         HA     23 PRO  HD3     3.40
         QB     22 ARG+ HE      4.88
         O      25 ALA  N       3.40
         O      25 ALA  HN      2.40
 23 PRO  
         HA     24 GLY  HN      2.50
         HA     25 ALA  HN      4.00
         HB2    24 GLY  HN      4.00
         HB3    24 GLY  HN      4.00
         QB     24 GLY  HN      3.61
 24 GLY  
         HN     25 ALA  HN      2.90
         HN     25 ALA  QB      7.00
         HA1    25 ALA  HN      3.40
         HA2    25 ALA  HN      3.40
 25 ALA  
         HN     25 ALA  QB      3.50
         HN     26 GLN  HN      5.00
         HA     26 GLN  HN      2.50
         QB     26 GLN  HN      4.40
         QB     27 CYSS HN      4.50
         QB     36 CYSS HB2     5.00
         QB     36 CYSS HB3     5.00
 26 GLN  
         HN     26 GLN  HB2     3.40
         HN     26 GLN  HB3     3.40
         HN     27 CYSS HN      2.50
         HN     37 ARG+ HD2     5.00
         HN     37 ARG+ HD3     5.00
         HA     26 GLN  HE21    5.00
         HA     26 GLN  HE22    5.00
         HA     27 CYSS HN      3.40
         HB2    37 ARG+ HA      3.40
         HB2    38 PHE  HN      3.50
         HB2    38 PHE  CG      7.00
         HB2    38 PHE  CZ      7.00
         HB3    37 ARG+ HA      3.40
         HB3    38 PHE  HN      3.50
         HB3    38 PHE  CG      7.00
         HB3    38 PHE  CZ      7.00
         QB     37 ARG+ HA      3.04
         QB     38 PHE  CG      6.70
         QB     38 PHE  CZ      6.70
         QB     38 PHE  HZ      5.88
         QG     27 CYSS HN      6.00
         QG     37 ARG+ HA      6.00
         QG     38 PHE  HN      6.00
         QG     38 PHE  CG      7.00
         QG     38 PHE  CZ      7.00
         QG     38 PHE  HZ      6.00
 27 CYSS 
         HN     37 ARG+ HB3     6.00
         HA     28 ALA  HN      2.50
         CB     33 CYSS SG      3.10
         QB     28 ALA  HN      4.28
         QB     29 ASP  HN      4.28
         QB     38 PHE  CG      6.88
         QB     38 PHE  CZ      5.88
         QB     62 ASN  HD21    6.88
         SG     33 CYSS CB      3.10
         SG     33 CYSS SG      2.10
 28 ALA  
         HN     28 ALA  QB      3.50
         HN     29 ASP  HN      2.50
         HN     62 ASN  QB      5.88
         HA     29 ASP  HN      3.40
         QB     29 ASP  HN      4.40
 29 ASP  
         HN     33 CYSS HB2     6.00
         HN     33 CYSS HB3     5.00
         HN     62 ASN  QB      6.88
         HN     62 ASN  HD21    5.00
         HA     30 GLY  HN      2.90
         QB     30 GLY  HN      3.78
 30 GLY  
         HN     31 LEU  HN      5.00
         HA1    31 LEU  HN      2.90
         HA1    33 CYSS HN      5.00
         HA2    31 LEU  HN      3.40
         HA2    33 CYSS HN      5.00
         HA2    33 CYSS HA      5.00
 31 LEU  
         HN     31 LEU  HB2     3.40
         HN     31 LEU  HG      2.90
         HN     31 LEU  QQD     7.00
         HN     32 CYSS HN      3.40
         HN     33 CYSS HN      5.00
         HA     31 LEU  QD2     4.00
         HA     32 CYSS HN      3.40
         HA     33 CYSS HN      5.00
         HB2    45 CYSS HA      4.00
         HB2    64 CYSS HA      6.00
         HB3    45 CYSS HA      5.00
         HB3    64 CYSS HA      5.00
         HB3    64 CYSS HB2     5.00
         HB3    64 CYSS HB3     5.00
         HB3    64 CYSS QB      4.44
         HG     45 CYSS HA      5.00
         QD1    64 CYSS HA      7.00
         QD1    64 CYSS HB2     5.00
         QD1    64 CYSS HB3     5.00
         QQD    32 CYSS HN      9.40
         QQD    45 CYSS HA      7.00
         QQD    46 ARG+ HE      7.40
         QQD    64 CYSS HN      7.40
 32 CYSS 
         HN     33 CYSS HN      5.00
         HN     62 ASN  HA      3.40
         HN     62 ASN  QB      5.88
         HA     33 CYSS HN      3.40
         CB     57 CYSS SG      3.10
         HB2    62 ASN  HA      3.40
         HB3    62 ASN  HA      3.40
         QB     33 CYSS HN      5.88
         SG     57 CYSS CB      3.10
         SG     57 CYSS SG      2.10
 33 CYSS 
         HN     33 CYSS HB3     3.40
         HN     34 ASP  HN      5.00
         HN     39 LYS+ QG      6.88
         HA     34 ASP  HN      2.50
         HA     34 ASP  QB      5.88
         HA     38 PHE  HA      3.40
         HA     38 PHE  CG      7.00
         HA     39 LYS+ HN      3.40
         HA     62 ASN  HA      5.00
         HA     62 ASN  HB2     6.00
         HA     62 ASN  HB3     6.00
         HB2    62 ASN  HA      4.00
         HB3    34 ASP  HN      5.00
         HB3    38 PHE  CG      7.00
         HB3    62 ASN  HA      5.00
         HB3    62 ASN  QB      4.88
 34 ASP  
         N      37 ARG+ O       3.40
         HN     34 ASP  HB2     3.40
         HN     34 ASP  HB3     3.40
         HN     34 ASP  QB      3.04
         HN     35 GLN  HN      5.00
         HN     36 CYSS HN      5.00
         HN     37 ARG+ HN      3.50
         HN     37 ARG+ HB2     6.00
         HN     37 ARG+ O       2.40
         HN     38 PHE  HA      5.00
         HN     38 PHE  CG      7.00
         HN     39 LYS+ HN      5.00
         HN     39 LYS+ HA      5.00
         HN     39 LYS+ QB      7.00
         HN     39 LYS+ HG2     5.00
         HN     39 LYS+ HG3     5.00
         HA     35 GLN  HN      2.50
         HA     36 CYSS HN      5.00
         HA     39 LYS+ HE2     4.00
         HA     39 LYS+ HE3     4.00
         HB2    39 LYS+ HE2     5.75
         HB2    39 LYS+ HE3     5.75
         HB3    39 LYS+ HE2     5.75
         HB3    39 LYS+ HE3     5.75
         QB     39 LYS+ QE      4.50
 35 GLN  
         HN     35 GLN  HB2     4.00
         HN     35 GLN  HB3     3.40
         HN     35 GLN  HG2     3.40
         HN     35 GLN  HG3     3.40
         HN     35 GLN  QG      3.18
         HN     36 CYSS HN      3.40
         HN     37 ARG+ HN      5.00
         HA     36 CYSS HN      2.90
         HA     37 ARG+ HN      5.00
         HB2    36 CYSS HN      5.00
         HB3    36 CYSS HN      6.00
 36 CYSS 
         HN     37 ARG+ HN      2.90
         HN     37 ARG+ HB2     6.00
 37 ARG+ 
         HN     37 ARG+ HB2     2.90
         HN     37 ARG+ HB3     3.50
         HB2    37 ARG+ HE      3.40
         HB2    38 PHE  HN      3.40
         HB3    37 ARG+ HE      4.00
         HB3    38 PHE  HN      3.40
 38 PHE  
         HN     38 PHE  HB2     2.90
         HN     38 PHE  QR      7.00
         HA     39 LYS+ HN      2.50
         HA     62 ASN  HA      6.00
         HB2    39 LYS+ HN      5.00
         HB2    61 SER  HN      6.00
         HB3    61 SER  HN      6.00
         CG     39 LYS+ HN      7.00
         CG     60 LEU  HA      5.40
         CG     60 LEU  QQD     8.00
         CG     61 SER  HA      7.00
         CG     62 ASN  HN      7.00
         CG     62 ASN  HA      7.00
         CG     62 ASN  HB2     7.00
         CG     62 ASN  HB3     7.00
         CZ     60 LEU  HA      7.00
         CZ     60 LEU  QQD     8.00
         CZ     61 SER  HA      5.40
         CZ     62 ASN  HN      7.00
         CZ     62 ASN  HA      7.00
         CZ     62 ASN  HB2     7.00
         CZ     62 ASN  HB3     7.00
         CZ     62 ASN  QB      6.19
         HZ     60 LEU  QQD     8.00
         HZ     61 SER  HA      3.40
 39 LYS+ 
         HN     39 LYS+ QG      5.88
         HA     40 LYS+ HN      2.50
         QB     40 LYS+ HN      5.50
         QG     40 LYS+ HN      5.88
         QG     60 LEU  HN      7.88
         QG     62 ASN  HD21    6.88
 40 LYS+ 
         HN     40 LYS+ QG      4.40
         HN     41 LYS+ HN      5.00
         HA     41 LYS+ HN      2.50
         HA     59 GLY  HN      5.00
         QG     41 LYS+ HN      6.00
 41 LYS+ 
         HN     41 LYS+ HB2     2.50
         HN     41 LYS+ HB3     2.90
         HN     41 LYS+ QG      6.00
         HN     42 ARG+ HN      5.00
         HN     58 THR  HA      5.00
         HA     42 ARG+ HN      2.50
         HA     43 THR  HN      3.40
         HA     57 CYSS HN      5.00
         HA     57 CYSS HB2     5.00
         HA     58 THR  HA      4.00
         HA     59 GLY  HN      5.00
         HB3    43 THR  HN      5.00
         QG     42 ARG+ HN      4.50
 42 ARG+ 
         HN     43 THR  HN      3.40
         HN     43 THR  QG2     6.00
         HN     56 ARG+ HB3     5.00
         HA     56 ARG+ HA      5.00
         HA     56 ARG+ HB2     5.00
         HA     56 ARG+ HB3     3.40
         HA     56 ARG+ QG      5.00
         HA     56 ARG+ HE      5.00
         HA     57 CYSS HN      5.00
         HB2    43 THR  HN      5.00
         HB3    43 THR  HN      5.00
 43 THR  
         HN     57 CYSS HN      5.00
         HA     44 ILE  HN      2.50
         HA     44 ILE  HG12    5.00
         HA     44 ILE  HG13    5.00
         HB     44 ILE  HN      5.00
         HB     57 CYSS HN      5.00
         HB     57 CYSS HB2     4.00
         QG2    44 ILE  HN      4.50
         QG2    45 CYSS HN      6.00
         QG2    45 CYSS HA      6.00
         O      57 CYSS N       3.40
         O      57 CYSS HN      2.40
 44 ILE  
         HN     44 ILE  HB      2.90
         HN     44 ILE  QG2     4.60
         HN     44 ILE  QG1     3.90
         HN     44 ILE  QD1     4.40
         HN     45 CYSS HN      5.00
         HN     56 ARG+ HA      5.00
         HA     45 CYSS HN      2.50
         HA     46 ARG+ HN      5.00
         HA     56 ARG+ HA      2.50
         HA     56 ARG+ QG      5.00
         HA     57 CYSS HN      5.00
         HB     45 CYSS HN      6.00
         HB     56 ARG+ HA      6.00
         QG2    45 CYSS HN      5.80
         QG2    45 CYSS HA      5.00
         QG2    46 ARG+ HN      4.50
         QG2    54 ASP  HN      7.00
         QG2    54 ASP  HA      7.00
         QG2    54 ASP  HB2     5.00
         QG2    54 ASP  HB3     5.00
         QG2    55 ASP  HN      7.00
         QG2    56 ARG+ HA      6.50
         QG2    57 CYSS HN      7.00
         HG12   45 CYSS HN      6.00
         HG13   45 CYSS HN      6.00
         QG1    56 ARG+ HA      5.88
         QD1    45 CYSS HN      7.40
         QD1    54 ASP  HN      7.00
         QD1    54 ASP  HA      8.00
         QD1    54 ASP  HB2     6.00
         QD1    54 ASP  HB3     6.00
         QD1    55 ASP  HN      8.00
         QD1    56 ARG+ HA      7.00
         QD1    56 ARG+ HE      6.00
         QD1    57 CYSS HN      7.00
 45 CYSS 
         N      55 ASP  O       3.40
         HN     46 ARG+ HN      2.50
         HN     55 ASP  HN      5.00
         HN     55 ASP  O       2.40
         HN     56 ARG+ HN      5.00
         HN     56 ARG+ HA      2.90
         HN     56 ARG+ QG      7.00
         HN     57 CYSS HN      5.00
         HA     46 ARG+ HN      3.40
         HA     57 CYSS HN      6.00
         HA     64 CYSS QB      4.88
         CB     64 CYSS SG      3.10
         HB2    57 CYSS HN      6.00
         HB3    57 CYSS HN      6.00
         QB     57 CYSS HN      5.45
         SG     64 CYSS CB      3.10
         SG     64 CYSS SG      2.10
 46 ARG+ 
         HN     46 ARG+ HG2     6.00
         HN     46 ARG+ HG3     6.00
         HN     47 ILE  HN      5.00
         HN     55 ASP  HN      3.40
         HN     55 ASP  HB2     5.00
         HN     55 ASP  HB3     3.40
         HN     56 ARG+ HA      5.00
         HN     57 CYSS HN      6.00
         HA     47 ILE  HN      2.50
         HA     47 ILE  QG2     7.00
         HA     47 ILE  QD1     5.00
         QB     46 ARG+ HE      5.00
         QB     55 ASP  HN      5.00
         QB     55 ASP  HA      6.00
         QG     46 ARG+ HE      3.75
         QG     47 ILE  HN      6.88
 47 ILE  
         HN     47 ILE  HB      2.90
         HN     47 ILE  QG2     4.50
         HN     47 ILE  HG12    3.40
         HN     47 ILE  HG13    3.40
         HN     47 ILE  QG1     3.04
         HN     47 ILE  QD1     6.00
         HN     48 ALA  HN      5.00
         HA     48 ALA  HN      2.50
         HA     48 ALA  QB      6.00
         HA     54 ASP  HA      5.00
         HA     54 ASP  HB2     4.00
         HA     54 ASP  HB3     4.00
         HA     55 ASP  HN      4.00
         HB     48 ALA  HN      3.40
         QG2    48 ALA  HN      4.50
         QG2    48 ALA  HA      6.00
         QG2    49 ARG+ HN      7.00
         QG2    49 ARG+ HA      6.00
         QG1    48 ALA  HN      5.88
         QD1    48 ALA  HN      6.00
 48 ALA  
         HN     48 ALA  QB      3.50
         HN     49 ARG+ HN      5.00
         HN     54 ASP  HN      5.00
         HN     54 ASP  HA      3.40
         HN     54 ASP  HB2     5.00
         HN     54 ASP  HB3     5.00
         HN     54 ASP  QB      4.44
         HN     55 ASP  HN      5.00
         HA     49 ARG+ HN      2.50
         HA     52 PHE  CG      7.00
         HA     52 PHE  CZ      7.00
         HA     54 ASP  HA      5.00
         QB     49 ARG+ HN      4.40
         QB     50 GLY  HN      6.00
         QB     52 PHE  CG      6.00
         QB     52 PHE  CZ      7.00
         QB     54 ASP  HN      6.00
         QB     54 ASP  HA      3.40
 49 ARG+ 
         HN     49 ARG+ HB2     3.50
         HN     49 ARG+ HB3     3.50
         HN     49 ARG+ QB      3.09
         HN     49 ARG+ QG      6.00
         HN     49 ARG+ HD2     5.00
         HN     49 ARG+ HD3     5.00
         HN     52 PHE  HN      5.00
         HN     52 PHE  HB2     6.00
         HN     52 PHE  HB3     6.00
         HN     52 PHE  QB      5.45
         HN     52 PHE  CG      7.00
         HN     52 PHE  CZ      7.00
         HA     50 GLY  HN      3.40
         HB2    50 GLY  HN      5.00
         HB3    50 GLY  HN      5.00
         HD2    50 GLY  HN      6.00
         HD3    50 GLY  HN      6.00
 50 GLY  
         HN     51 ASP  HN      5.00
         HN     52 PHE  CG      7.00
         HA1    51 ASP  HN      2.90
         HA1    52 PHE  CG      7.00
         HA1    52 PHE  CZ      7.00
         HA2    51 ASP  HN      2.90
         HA2    52 PHE  CG      7.00
         HA2    52 PHE  CZ      7.00
         QA     51 ASP  HN      2.56
         QA     52 PHE  CG      6.46
         QA     52 PHE  CZ      6.46
 51 ASP  
         HN     51 ASP  HB2     3.40
         HN     51 ASP  HB3     3.40
         HN     52 PHE  HN      2.90
         HN     52 PHE  CG      6.00
         HN     52 PHE  CZ      6.00
         HA     52 PHE  HN      3.40
         HB2    52 PHE  HN      5.00
         HB3    52 PHE  HN      5.00
 52 PHE  
         HA     53 PRO  HD2     3.40
         HA     53 PRO  HD3     2.90
         QB     53 PRO  HD2     4.88
         QB     53 PRO  HD3     5.88
 53 PRO  
         HA     54 ASP  HN      2.50
         QB     54 ASP  HN      4.04
 54 ASP  
         HN     54 ASP  HB2     3.40
         HN     54 ASP  HB3     3.40
         HN     54 ASP  QB      3.04
         HA     55 ASP  HN      2.60
         HB2    55 ASP  HN      4.00
         HB3    55 ASP  HN      4.00
         QB     55 ASP  HN      3.38
 55 ASP  
         HN     55 ASP  HB2     3.40
         HN     55 ASP  HB3     2.90
         HA     56 ARG+ HN      2.50
         HA     67 TRP  HN      5.00
         HA     67 TRP  HB2     4.00
         HA     67 TRP  HB3     5.00
         HA     67 TRP  HE1     6.00
         HB2    56 ARG+ HN      4.00
         HB2    67 TRP  HD1     5.00
         HB2    67 TRP  HE1     5.00
         HB3    56 ARG+ HN      5.00
 56 ARG+ 
         HN     56 ARG+ HB2     3.40
         HN     56 ARG+ HB3     3.40
         HN     56 ARG+ QG      6.00
         HN     57 CYSS HN      5.00
         HA     56 ARG+ HE      5.00
         HA     57 CYSS HN      2.50
         HB2    56 ARG+ HE      3.40
         HB2    57 CYSS HN      4.00
         HB3    57 CYSS HN      4.00
         QG     57 CYSS HN      7.00
 57 CYSS 
         HN     57 CYSS HB2     2.90
         HN     57 CYSS HB3     4.00
         HN     58 THR  HN      5.00
         HA     58 THR  HN      2.90
         HA     58 THR  QG2     6.00
         HA     64 CYSS HA      5.00
         HB2    59 GLY  HN      5.00
         HB3    58 THR  HN      3.40
         HB3    59 GLY  HN      5.00
 58 THR  
         HN     58 THR  QG2     4.50
         HN     59 GLY  HN      3.40
         HN     60 LEU  HN      5.00
         HB     60 LEU  HN      5.00
         HB     61 SER  HN      6.00
         QG2    61 SER  HB2     7.00
         QG2    64 CYSS HA      7.00
         QG2    65 PRO  HB2     8.00
         QG2    65 PRO  HB3     8.00
         QG2    65 PRO  HG2     5.00
         QG2    65 PRO  HG3     5.00
         QG2    65 PRO  HD2     6.00
         QG2    65 PRO  HD3     6.00
 59 GLY  
         HN     60 LEU  HN      3.40
         HN     61 SER  HN      5.00
 60 LEU  
         HN     60 LEU  QB      3.71
         HN     60 LEU  HG      3.40
         HN     60 LEU  QQD     7.50
         HN     61 SER  HN      2.90
         HA     61 SER  HN      3.40
         HB2    61 SER  HN      5.00
         HB3    61 SER  HN      5.00
         QB     61 SER  HN      4.68
         HG     61 SER  HN      6.00
         QD1    61 SER  HN      8.00
         QD2    61 SER  HN      8.00
 61 SER  
         HN     61 SER  HB2     3.40
         HN     61 SER  HB3     4.20
         HN     62 ASN  HN      5.00
         HA     62 ASN  HN      2.50
         HA     63 ASP  HN      5.00
         HB2    62 ASN  HN      3.40
         HB2    63 ASP  HN      5.00
         HB3    62 ASN  HN      2.90
         HB3    63 ASP  HN      3.40
 62 ASN  
         HN     63 ASP  HN      2.50
         HN     63 ASP  HB2     5.00
         HA     63 ASP  HN      3.40
         QB     62 ASN  HD22    3.72
 63 ASP  
         HN     63 ASP  HB2     3.20
         HN     63 ASP  HB3     3.40
         HA     64 CYSS HN      2.60
         HB2    64 CYSS HN      2.90
         HB3    64 CYSS HN      3.40
 64 CYSS 
         HN     64 CYSS QB      3.50
         HA     65 PRO  HG2     5.00
         HA     65 PRO  HG3     5.00
         HA     65 PRO  HD2     2.50
         HA     65 PRO  HD3     2.50
 65 PRO  
         HB2    66 ARG+ HN      3.40
         HB3    66 ARG+ HN      4.00
 66 ARG+ 
         HN     66 ARG+ HB2     3.40
         HN     66 ARG+ HB3     3.40
         HN     66 ARG+ QB      3.04
         HN     66 ARG+ HD2     5.00
         HN     66 ARG+ HD3     5.00
         HN     67 TRP  HN      5.00
         HA     67 TRP  HN      2.50
         HB2    67 TRP  HN      4.50
         HB3    67 TRP  HN      4.50
         QB     66 ARG+ HE      6.88
         QB     67 TRP  HN      3.89
         QB     68 ASN  HN      5.88
         HD2    67 TRP  HN      5.00
         HD3    67 TRP  HN      5.00
 67 TRP  
         HN     67 TRP  HB2     2.90
         HN     67 TRP  HB3     2.90
         HN     67 TRP  HD1     5.00
         HN     67 TRP  HE3     5.00
         HN     68 ASN  HN      4.00
         HA     68 ASN  HN      2.60
         HB2    68 ASN  HN      5.00
         HB3    68 ASN  HN      5.00
         HB3    69 ASP  HN      6.00
         HD1    68 ASN  HN      5.00
         HE3    68 ASN  QB      5.88
 68 ASN  
         HN     68 ASN  HB2     3.40
         HN     68 ASN  HB3     3.40
         HA     69 ASP  HN      3.40
         HB2    69 ASP  HN      5.00
         HB3    69 ASP  HN      5.00
         QB     68 ASN  HD22    3.74
 69 ASP  
         HN     69 ASP  HB2     3.40
         HN     69 ASP  HB3     3.40
         HN     69 ASP  QB      3.04
         HN     70 LEU  HN      5.00
         HA     70 LEU  HN      2.90

Dihedral restraints

   2 GLU   PHI      35.0   325.0
   2 GLU   PSI      55.0   175.0
   3 GLU   PHI      35.0   295.0
   3 GLU   PSI      25.0   205.0
   3 GLU   CHI1   -255.0    15.0
   4 CYSS  PHI      55.0   295.0
   4 CYSS  PSI     125.0   175.0
   4 CYSS  CHI1   -215.0     5.0
   5 ASP   PHI      35.0   325.0
   5 ASP   PSI     -95.0    85.0
   6 CYSS  PHI    -155.0   -85.0
   6 CYSS  PSI    -105.0   225.0
   6 CYSS  CHI1   -265.0    25.0
   8 SER   PHI    -165.0   -75.0
   8 SER   PSI    -105.0   225.0
   8 SER   CHI1    165.0   315.0
  10 SER   PHI      35.0   315.0
  10 SER   PSI     -25.0    85.0
  10 SER   CHI1     25.0   255.0
  11 ASN   PHI    -175.0   -35.0
  11 ASN   PSI    -105.0   225.0
  11 ASN   CHI1    145.0   335.0
  13 CYSS  PHI    -155.0   -85.0
  13 CYSS  PSI     -95.0    65.0
  13 CYSS  CHI1   -255.0    15.0
  14 CYSS  PHI    -155.0   -85.0
  14 CYSS  PSI      55.0   175.0
  15 ASP   PHI    -165.0    55.0
  15 ASP   PSI      25.0   205.0
  15 ASP   CHI1     95.0   345.0
  18 THR   PHI    -155.0   -85.0
  18 THR   PSI     -25.0    45.0
  18 THR   CHI1   -195.0    35.0
  19 CYSS  PHI    -185.0    75.0
  19 CYSS  PSI     -25.0   105.0
  20 LYS+  PHI    -145.0   -95.0
  20 LYS+  PSI     125.0   205.0
  20 LYS+  CHI1   -245.0    25.0
  21 LEU   PHI      35.0   325.0
  21 LEU   PSI      55.0   175.0
  21 LEU   CHI1   -265.0    25.0
  22 ARG+  PHI    -145.0   -95.0
  22 ARG+  PSI    -105.0   225.0
  22 ARG+  CHI1     55.0   345.0
  26 GLN   PHI    -145.0   -95.0
  26 GLN   PSI     -25.0    45.0
  26 GLN   CHI1      5.0   265.0
  27 CYSS  PHI    -155.0   -85.0
  27 CYSS  PSI     125.0   175.0
  27 CYSS  CHI1   -175.0   155.0
  28 ALA   PHI    -180.0   -40.0
  29 ASP   PHI      35.0   325.0
  29 ASP   PSI     145.0   205.0
  29 ASP   CHI1   -195.0   135.0
  31 LEU   PHI      35.0   305.0
  31 LEU   PSI     -25.0   115.0
  31 LEU   CHI1    155.0   285.0
  32 CYSS  PHI      35.0   325.0
  32 CYSS  PSI     -25.0   225.0
  33 CYSS  PHI    -155.0   -85.0
  33 CYSS  PSI      55.0   175.0
  33 CYSS  CHI1   -255.0    15.0
  34 ASP   PHI    -165.0   -75.0
  34 ASP   PSI      55.0   175.0
  34 ASP   CHI1    135.0   345.0
  35 GLN   PHI      35.0   275.0
  35 GLN   PSI      25.0   115.0
  36 CYSS  PHI      35.0   285.0
  36 CYSS  PSI     -95.0    85.0
  36 CYSS  CHI1   -265.0    25.0
  37 ARG+  PHI    -165.0    55.0
  37 ARG+  PSI     145.0   335.0
  37 ARG+  CHI1     25.0   345.0
  38 PHE   PHI    -175.0   -65.0
  38 PHE   PSI      55.0   175.0
  38 PHE   CHI1    145.0   335.0
  39 LYS+  PHI      35.0   295.0
  39 LYS+  PSI      55.0   175.0
  40 LYS+  PHI      35.0   315.0
  40 LYS+  PSI      55.0   175.0
  41 LYS+  PHI     -95.0   -55.0
  41 LYS+  PSI      55.0   175.0
  41 LYS+  CHI1    175.0   225.0
  42 ARG+  PHI      35.0   325.0
  42 ARG+  PSI    -105.0   115.0
  42 ARG+  CHI1   -245.0     5.0
  43 THR   PHI      35.0   305.0
  43 THR   PSI      55.0   175.0
  43 THR   CHI1     85.0   355.0
  44 ILE   PHI    -175.0   -55.0
  44 ILE   PSI      55.0   175.0
  44 ILE   CHI1   -105.0   -15.0
  45 CYSS  PHI    -145.0   -95.0
  45 CYSS  PSI     -25.0    45.0
  45 CYSS  CHI1   -145.0   175.0
  46 ARG+  PHI      35.0   295.0
  46 ARG+  PSI      55.0   175.0
  47 ILE   PHI    -135.0   -35.0
  47 ILE   PSI     145.0   175.0
  47 ILE   CHI1    -35.0   155.0
  49 ARG+  PHI    -185.0   -20.0
  49 ARG+  PSI     -25.0   225.0
  51 ASP   PHI    -175.0    65.0
  51 ASP   PSI     -25.0    75.0
  51 ASP   CHI1   -255.0    15.0
  52 PHE   PHI      35.0   285.0
  52 PHE   PSI    -105.0   225.0
  52 PHE   CHI1   -255.0    15.0
  55 ASP   PHI    -145.0   -75.0
  55 ASP   PSI     125.0   175.0
  55 ASP   CHI1    155.0   215.0
  56 ARG+  PHI    -155.0   -85.0
  56 ARG+  PSI     105.0   175.0
  56 ARG+  CHI1     -5.0   275.0
  57 CYSS  PHI    -165.0   -75.0
  57 CYSS  PSI     125.0   205.0
  57 CYSS  CHI1    145.0   335.0
  58 THR   PHI      35.0   285.0
  58 THR   PSI    -105.0   105.0
  60 LEU   PHI    -155.0   -85.0
  60 LEU   PSI     -25.0    65.0
  61 SER   PHI    -155.0   -85.0
  61 SER   PSI     155.0   175.0
  61 SER   CHI1    -35.0    35.0
  62 ASN   PHI      65.0   285.0
  62 ASN   PSI     -25.0    55.0
  63 ASP   PHI     -95.0   -75.0
  63 ASP   PSI     155.0   185.0
  63 ASP   CHI1    -25.0    15.0
  64 CYSS  PHI    -155.0   -85.0
  64 CYSS  PSI    -105.0   225.0
  64 CYSS  CHI1    115.0   215.0
  66 ARG+  PHI     -65.0   -45.0
  66 ARG+  PSI     155.0   175.0
  66 ARG+  CHI1    -35.0   -25.0
  67 TRP   PHI     -95.0   -75.0
  67 TRP   PSI      55.0    95.0
  67 TRP   CHI1   -145.0  -135.0
  68 ASN   PHI    -165.0    65.0
  68 ASN   PSI     -25.0   225.0
  68 ASN   CHI1   -265.0    35.0
  69 ASP   PHI    -165.0    45.0
  69 ASP   PSI      25.0   205.0
  69 ASP   CHI1     15.0   345.0

NO H ATOM COORDINATES ARE PRESENTED IN THE ENTRY; THEREFORE THERE IS NO TABLE
OF CORRESPONDING H ATOM NAMES BETWEEN THE ENTRY AND SUBMITTED DATA.