*HEADER   R1SH1MR   03-MAY-90
*COMPND   NEUROTOXIN I (SH I) (ENERGY MINIMIZED AVERAGE STRUCTURE)
*SOURCE   SEA ANEMONE (STICHODACTYLA $HELIANTHUS)
*EXPDTA   NMR 
*AUTHOR   R.H.FOGH,R.S.NORTON
*COORDS   1SH1,2SH1
*REMARK                                                                         
*REMARK    HYDROGEN ATOMS IN THIS ENTRY HAVE BEEN ASSIGNED NAMES                
*REMARK    CONSISTENT WITH THE RECOMMENDATIONS OF THE IUPAC-IUB                 
*REMARK    COMMISSION ON BIOCHEMICAL NOMENCLATURE (SEE,E.G., J.MOL.             
*REMARK    BIOL. 52, 1 (1970)).  THE PROTEIN DATA BANK HAS FOLLOWED             
*REMARK    RULE 4.4 OF THE RECOMMENDATIONS WITH THE FOLLOWING                   
*REMARK    MODIFICATION - WHEN MORE THAN ONE HYDROGEN ATOM IS BONDED            
*REMARK    TO A SINGLE NON-HYDROGEN ATOM, THE HYDROGEN ATOM NUMBER              
*REMARK    DESIGNATION IS GIVEN AS THE FIRST CHARACTER OF THE ATOM              
*REMARK    NAME RATHER THAN AS THE LAST CHARACTER (E.G. H*BETA*1 IS             
*REMARK    DENOTED AS 1HB).  
*REMARK
#                                                                               
#  THIS FILE CONTAINS THE NMR RESTRAINTS USED TO GENERATE THE                   
#  STRUCTURES OF SH I GIVEN IN PROTEIN DATA BANK FILES 1SH1 AND 2SH1.           
#  THE FILE CONTAINS A SERIES OF DIHEDRAL ANGLE RESTRAINTS                      
#  FOLLOWED BY A SERIES OF DISTANCE RESTRAINTS.                                 
#  FORMATS ETC. ARE GIVEN IN COMMENTS.                                          
                                                                                
#                                                                               
#  DIHEDRAL RESTRAINTS                                                          
#                                                                               
#  NOTE: THE ANGLE IS FIXED TO 'ANGLE VALUE' +/- 'HALF WIDTH'                   
#                                                                               
#  FORMAT IS  (I2,1X,A3,8X,A4,6X,F6.1,6X,F6.1,6X,F6.1,9X,F6.1)                  
#                                                                               
#                                                                               
# RESIDUE    DIHEDRAL    ANGLE    HALF WIDTH    GROMOS FORCE   COUPLING         
#              TYPE      VALUE     OF RANGE     CONSTANT       CONSTANT         
#                        (DEG)       (DEG)        KJ/MOL          HZ            
                                                                                
13 ARG        PHI         60         153                          5.5           
14 THR        PHI       -120          25           5.0            9.5           
20 THR        CHI1       -60          10          20.0            9.7           
21 VAL        CHI1       180          10          20.0           11.0           
22 ASP        PHI       -120          20          10.0           10.8           
28 ALA        PHI         60         153                          4.8           
30 TRP        PHI       -120          20          10.0           10.2           
31 GLU        PHI       -120          25           5.0            9.0           
33 CYS        PHI       -120          20          10.0           10.4           
34 ALA        PHI       -120          20          10.0           11.0           
40 ILE        PHI       -120          25           5.0            9.9           
42 ASP        PHI       -120          20          10.0           10.2           
44 CYS        PHI       -120          20          10.0           10.3           
45 ARG        PHI       -120          25           5.0            9.1           
                                                                                
#                                                                               
# NOTE FIXED DIHEDRALS FOR 13 ARG AND 28 ALA WERE IMPLEMENTED IN GROMOS         
# AS REPULSIVE DISTANCE RESTRAINTS AND SO HAVE NO NORMAL FORCE CONSTANT.        
#                                                                               
                                                                                
                                                                                
#                                                                               
#  DISTANCE RESTRAINTS                                                          
#                                                                               
#  DISTANCE RESTRAINTS ARE GIVEN IN THE ORDER OF THE LOWEST                     
#  NUMBERED RESIDUE IN THE RESTRAINT. EACH NEW RESIDUE COMMENCES                
#  BY A LINE GIVING THE RESIDUE NUMBER AND NAME (FORMAT (I2,1X,A3)).            
#  NEXT FOLLOWS A SERIES OF LINES CONTAINING ATOM NAME FOR FIRST                
#  ATOM IN RESTRAINT, RESIDUE NUMBER, NAME, AND ATOM NAME FOR                   
#  SECOND ATOM IN RESTRAINT, UPPER DISTANCE LIMIT, AND A COMMENT                
#  FIELD STARTING WITH THE SIGN '#'.                                            
#  FORMAT IS (I2,1X,A4,4X,I2,1X,A3,2X,A4,2X,F5.1). COMMENTS ARE IN              
#  FREE FORMAT.                                                                 
#  THE FIRST LETTER IN THE ATOM NAME IS 'H' FOR HYDROGEN, 'C' FOR               
#  CARBON, 'M' FOR A METHYL GROUP PEUDOATOM, AND 'Q' FOR A METHYLENE            
#  GROUP PSEUDOATOM. PSEUDOATOMS FOR ISOPROPYL METHYL GROUPS BEGIN              
#  WITH 'QQ'. THE SUBSEQUENT LETTERS ARE THE LOCANT DESIGNATION                 
#  ACCORDING TO IUPAC WITH 'A' FOR ALPHA, 'B' FOR BETA, ETC.                    
#  BACKBONE NH PROTONS ARE TERMED 'HN'.                                         
#  THE DISTANCE LIMITS ARE GIVEN IN ANGSTROM.                                   
#                                                                               
#  THE COMMENT FIELD CONTAINS (IN FREE FORMAT) THE FOLLOWING:                   
#  THE SYMBOL '#'.                                                              
#  THE INTERNAL REFERENCE NUMBER(S) USED IN OUR LABORATORY FOR                  
#  THE NOE GIVING RISE TO THE RESTRAINT.                                        
#  THE INTENSITY OF THE NOE ('S' FOR STRONG, 'M' FOR MEDIUM,                    
#  'W' FOR WEAK, AND 'W-1', 'W-2', OR 'W-3' FOR WEAK INTENSITY                  
#  REDUCED ONE, TWO OR THREE EXTRA LEVELS.                                      
#  NEXT FOLLOWS AN 'S' OR AN 'L' INDICATING WHETHER THE SHORT                   
#  RANGE ('S') OR LONG RANGE ('L') SET OF DISTANCE LIMITS WAS                   
#  WAS USED.                                                                    
#  FINALLY, 'SEQ' FOR SEQUENTIAL, 'I' FOR INTRARESIDUE OR 'LR'                  
#  FOR LONG-RANGE INDICATES THE CLASSIFICATION OF THE RESTRAINT.                
                                                                                
                                                                                
 1 ALA                                                                          
        HA       2 ALA  HN      2.5    #89 S    S    SEQ                        
 2 ALA                                                                          
        HN       3 CYS  HN      4.5    #38 W    S    SEQ                        
        HA       3 CYS  HN      3.1    #53 M    S    SEQ                        
        MB      17 LEU  QPB     7.4    #463 W   L    LR                         
        MB      17 LEU  QQD     8.7    #465 W   L    LR                         
        HA      20 THR  HA      3.0    #329B S  L    LR                         
        HA      20 THR  MG      6.9    #427 W-1 L    LR                         
        HA      21 VAL  MG2     6.9    #392 W-1 L    LR                         
 3 CYS                                                                          
        QPB      4 LYS  HN      4.0    #254A M  S    SEQ                        
        HN      17 LEU  QQD     8.5  #416  W-2  L  LR                           
        HN      19 GLY  HN      5.5    #28 W     L    LR                        
        HN      21 VAL  MG2     6.9    #298 W-1  L    LR                        
        HB1     21 VAL  MG2     4.6    #   377  M   L    LR                     
        HB2     21 VAL  MG2     4.6    #  226 M    L    LR                      
        QPB     37 TYR  CZ4     6.6    #260A M   L   LR                         
 4 LYS                                                                          
        HA       5 CYS  HN      3.1    #163 M    S    SEQ                       
        HA      17 LEU  HA      3.6  #336 M L LR                                
        HN      17 LEU  QQD     7.7    #290 W   L    LR                         
        HA      17 LEU  QQD     5.8    #388 M   L    LR                         
        HA      19 GLY  HN      5.5  #170 W L LR                                
        HN      21 VAL  MG2     7.3    #307 W-2 L    LR                         
 5 CYS                                                                          
        HN       5 CYS  QPB     3.7    #252A M    S    I                        
        HA       6 ASP  HN      3.1    #133 M    S    SEQ                       
        QPB      7 ASP  HN      6.4    #189 W    L    LR                        
        HB1      8 GLU  QPG     6.4    # 362 W    L    LR                       
        HB2      8 GLU  QPG     6.4    # 361 W    L    LR                       
        HN       8 GLU  QPG     6.4    #314 W    L    LR                        
        HN      17 LEU  HA      5.5    #122 W    L    LR                        
        HN      17 LEU  QQD     8.5    #286 W-2 L    LR                         
        HN      18 THR  HN      5.5    #7 W    L    LR                          
        HA      34 ALA  MB      6.5    #464 W  L    LR                          
 6 ASP                                                                          
        HN       6 ASP  QPB     3.7    #247A M    S    I                        
        HN       7 ASP  HN      3.1    #4 M     S    SEQ                        
        HB1      7 ASP  HN      4.5    # 249B W  S    SEQ                       
        HB2      7 ASP  HN      4.5    # 249A W  S    SEQ                       
        QPB     34 ALA  HA      6.4    #354  W  L    LR                         
 7 ASP                                                                          
        HN       7 ASP  HB1     3.1    #  224  M  S  I                          
        HN       7 ASP  HB2     3.1    #  213 M    S    I                       
        HN       8 GLU  HN      3.1    #30 M    S    SEQ                        
 8 GLU                                                                          
        HN       8 GLU  QPB     3.7    #527 M    S    I                         
        HN       8 GLU  QPG     4.5    #313 M   L     I                         
        HN       9 GLY  HN      3.1    #13 M    S    SEQ                        
        HA       9 GLY  HN      3.1    #119 M    S    SEQ                       
        CB      16 PRO  HD1     8.1    #   358,359  W-1  L  LR                  
        CG      16 PRO  HD1     8.1    #   358,359  W-1  L  LR                  
        CB      16 PRO  HD2     8.1    #   358,359 W-1  L  LR                   
        CG      16 PRO  HD2     8.1    #   358,359 W-1  L  LR                   
        QPG     18 THR  MG      7.8    #492 W-1  L   LR                         
 9 GLY                                                                          
        HN      10 PRO  QPD     5.4    #76 W    S    SEQ                        
        QPA     10 PRO  QPD     4.8    #108 M    S    SEQ                       
10 PRO                                                                          
        HD1     11 ASP  HN      4.5    #  72,75  W  S  SEQ                      
        HD2     11 ASP  HN      4.5    #  72,75 W S    SEQ                      
        HA      11 ASP  HN      3.1    #165 M    S    SEQ                       
11 ASP                                                                          
        HN      11 ASP  HB1     3.1    #  219,268  M  S  I                      
        HN      11 ASP  HB2     3.1    #  268,219 M    S    I                   
        HN      12 ILE  HN      4.5    #172   W  S  SEQ                         
12 ILE                                                                          
        HA      13 ARG  HN      3.1    #85 M    S    SEQ                        
        MG      13 ARG  HA      6.5    #437 W   L    SEQ                        
        HA      15 ALA  HN      5.5    #86 W    L    LR                         
13 ARG                                                                          
        HN      14 THR  HN      3.1    #10 M    S    SEQ                        
        HA      14 THR  HN      3.1    #83 M    S    SEQ                        
14 THR                                                                          
15 ALA                                                                          
        HA      16 PRO  HD1     3.1    #  332,331 M  S  SEQ                     
        HA      16 PRO  HD2     3.1    #  332,331 M   S    SEQ                  
16 PRO                                                                          
        HD1     17 LEU  HN      4.5    # 176,87  W S SEQ                        
        HD2     17 LEU  HN      4.5    # 176,87 W S SEQ                         
17 LEU                                                                          
        HN      18 THR  HN      4.5    #8 W    S    SEQ                         
        HA      18 THR  HN      3.1    #115 M    S    SEQ                       
        HB1     18 THR  HN      4.5    #315 W S SEQ                             
        HB2     18 THR  HN      4.5    #433 W S SEQ                             
        HA      19 GLY  HN      5.5    #123 W    L    LR                        
18 THR                                                                          
        HN      19 GLY  HN      3.1    #1 M    S    SEQ                         
        HB      45 ARG  HD1     5.5    # 186,185  W  L  LR                      
        HB      45 ARG  HD2     5.5    # 186,185 W  L   LR                      
19 GLY                                                                          
        HN      20 THR  HN      4.5    #174 W    S    SEQ                       
        QPA     45 ARG  HA      6.3    #339 W   L    LR                         
20 THR                                                                          
        HB      21 VAL  HN      4.5    #73 W    S    SEQ                        
        HN      30 TRP  CZ5     7.9    #33 W    L    LR                         
        HN      30 TRP  CH6     7.9    #33 W    L    LR                         
        HB      30 TRP  HE4     5.5    #81 W      L    LR                       
        HB      30 TRP  CZ5     5.4    #79 S    L    LR                         
        HB      30 TRP  CH6     5.4    #79 S    L    LR                         
        MG      30 TRP  CZ5     8.9    #430 W   L    LR                         
        MG      30 TRP  CH6     8.9    #430 W   L    LR                         
        HN      44 CYS  HN      5.5    #2  W    L    LR                         
        HB      44 CYS  HN      5.5    #68 W    L    LR                         
21 VAL                                                                          
        HN      21 VAL  MG2     4.6    #297 M   L    I                          
        HN      21 VAL  HB      3.1    #532 M   S    I                          
        HA      22 ASP  HN      2.5    #100 S   S    SEQ                        
        MG1     22 ASP  HA      6.5    #393 W   L   SEQ                         
        MG1     37 TYR  CG1     8.6    #300 W   L    LR                         
        MG2     37 TYR  CG1     9.0    #301 W-1  L  LR                          
        MG1     37 TYR  CZ4     6.7    #303 M   L    LR                         
        MG2     37 TYR  CZ4     8.6    #304 W   L    LR                         
        MG1     41 ALA  MB      5.6    #475 M   L    LR                         
        MG2     41 ALA  MB      7.9    #476 W-1 L    LR                         
        HA      43 CYS  HA      3.6    #333 M   L    LR                         
        HA      44 CYS  HN      5.5    #102 W    L    LR                        
22 ASP                                                                          
        HN      41 ALA  MB      6.9    #504 W-1  L   LR                         
        HN      42 ASP  HN      5.5    #43 W    L    LR                         
23 LEU                                                                          
        HA      24 GLY  HN      2.5    #95 S    S    SEQ                        
        HA      41 ALA  HA      3.6    #330  M   L   LR                         
        HA      41 ALA  MB      4.6    #495 M   L    LR                         
24 GLY                                                                          
        HN      25 SER  HN      4.5    #42 W    S    SEQ                        
25 SER                                                                          
        HA      26 CYS  HN      3.1    #138 M   S    SEQ                        
        QPB     26 CYS  HN      4.0    #97 M    S    SEQ                        
        HA      42 ASP  QPB     6.4    #348 W   L    LR                         
26 CYS                                                                          
        QPB     30 TRP  QPB     7.3  #228  W L LR                               
        QPB     44 CYS  HA      6.4    #329 W   L    LR                         
27 ASN                                                                          
        HN      27 ASN  HB1     3.1    #  520 M    S    I                       
        HN      27 ASN  HB2     3.1    #  238  M  S  I                          
        HA      28 ALA  HN      2.5    #162 S    S    SEQ                       
        QPB     28 ALA  HN      4.0    #237 M    S    SEQ                       
        HN      30 TRP  QPB     6.4    #77 W    L    LR                         
        QPB     30 TRP  HD2     4.5    #521 M    L    LR                        
        HB1     30 TRP  HE1     5.5    #  250A,524  W    L  LR                  
        HB2     30 TRP  HE1     5.5    #  524,250A W   L    LR                  
28 ALA                                                                          
        HA      29 GLY  HN      2.5    #130 S    S    SEQ                       
        HA      30 TRP  HN      5.5    #132 W    L    LR                        
29 GLY                                                                          
        HN      30 TRP  HN      3.1    #3 M    S    SEQ                         
        QPA     30 TRP  HD2     4.5    #167 M L SEQ                             
30 TRP                                                                          
        HN      30 TRP  HB1     3.1    # 70,270  M S I                          
        HN      30 TRP  HB2     3.1    # 270,70 M S I                           
        HN      30 TRP  HD2     3.6    #27 M    L    I                          
        HB1     30 TRP  HD2     4.5    #  78,272  W  S  I                       
        HB2     30 TRP  HD2     4.5    #  78,272 W  S  I                        
        QPB     30 TRP  HE4     4.5    #271 M    L   I                          
        QPB     31 GLU  HN      4.0    #269 M    S   SEQ                        
        HE4     31 GLU  HN      5.5    #35 W      L  SEQ                        
        HE4     44 CYS  HA      5.9    #327 W-1   L  LR                         
        QPB     45 ARG  HN      6.4    #81B W L LR                              
        HE4     45 ARG  HN      5.5    #34 W      L  LR                         
        HE4     45 ARG  HA      3.6    #51 M    L    LR                         
        CZ5     45 ARG  HN      7.9    #32 W    L    LR                         
        CH6     45 ARG  HN      7.9    #32 W    L    LR                         
        CZ5     45 ARG  HA      6.0    #50 M    L    LR                         
        CH6     45 ARG  HA      6.0    #50 M    L    LR                         
        HE4     46 LYS  HN      5.5    #11 W      L    LR                       
        CZ5     46 LYS  HN      7.9    #12 W    L    LR                         
        CH6     46 LYS  HN      7.9    #12 W    L    LR                         
        HA      46 LYS  HA      3.0    #206 S    L    LR                        
        HE4     46 LYS  HA      5.5    #208 W   L    LR                         
        HD2     46 LYS  HA      5.5    #209 W   L    LR                         
        CZ5     46 LYS  QPB     8.8    #305B W   L   LR                         
        CH6     46 LYS  QPB     8.8    #305B W   L   LR                         
        HE1     46 LYS  HG1     5.9    # 308,306  W-1 L    LR                   
        HE1     46 LYS  HG2     5.9    # 306,308 W-1 L LR                       
        HE1     46 LYS  QPD     7.6    #501  W-3 L    LR                        
        HE1     46 LYS  QPE     6.8    #255A W-1 L    LR                        
        HZ7     46 LYS  QPE     6.4    #256A W   L    LR                        
        HZ7     46 LYS  QPD     6.4    #511  W   L    LR                        
        HA      47 LYS  HN      5.5    #63 W      L    LR                       
31 GLU                                                                          
        HN      31 GLU  QPG     4.5    #319 M    L    I                         
        HA      32 LYS  HN      3.1  #61  M S SEQ                               
        HN      44 CYS  HA      5.5    #47 W    L    LR                         
        HN      45 ARG  HN      3.6    #5  M    L    LR                         
        QPG     45 ARG  HN      6.4    #402 W L LR                              
        HN      46 LYS  HA      5.5    #204 W    L    LR                        
        HN      47 LYS  HN      5.5    #41 W      L    LR                       
        HN      47 LYS  HG1     5.9    # 503,503B  W-1 L LR                     
        HN      47 LYS  HG2     5.9    # 503B,503 W-1   L    LR                 
32 LYS                                                                          
        HN      32 LYS  HB1     3.1    # 516,533  M S I                         
        HN      32 LYS  HB2     3.1    # 533,516 M    S    I                    
        HA      33 CYS  HN      2.5    #110 S    S    SEQ                       
        QPB     34 ALA  HN      6.4    #517 W    L    LR                        
        HA      34 ALA  HN      5.5    #113 W    L    LR                        
        QPE     35 SER  HA      6.4    #203  W  L  LR                           
        HA      42 ASP  QPB     6.4    #217 W    L    LR                        
        HA      44 CYS  HA      3.0    #114 S  L    LR                          
        HB1     44 CYS  HA      5.5    # 456,455 W    L    LR                   
        HB2     44 CYS  HA      5.5    # 455,456  W  L  LR                      
        HG1     44 CYS  HA      5.9    # 457,458 W-1  L  LR                     
        HG2     44 CYS  HA      5.9    # 458,457 W-1  L    LR                   
        HA      45 ARG  HN      5.5    #111 W    L    LR                        
33 CYS                                                                          
        HN      34 ALA  HN      3.1    #31 M    S    SEQ                        
        HN      44 CYS  HA      3.6    #44 M    L    LR                         
        QPB     44 CYS  HA      6.8  #328 W-1 L LR                              
        QPB     45 ARG  HN      6.4    #197 W    L    LR                        
34 ALA                                                                          
        MB      43 CYS  QPB     7.4    #462 W     L   LR                        
        MB      36 TYR  HN      6.5    #469 W     L   LR                        
35 SER                                                                          
        HN      36 TYR  HN      3.1    #40 M    S    SEQ                        
        HA      36 TYR  HN      3.1    #96 M    S    SEQ                        
36 TYR                                                                          
        HN      36 TYR  QPB     3.7    #246 M    S    I                         
        CZ4     38 THR  HA      5.7  #324 M    L  LR                            
        CZ4     39 ILE  HA      7.6    #121 W   L    LR                         
37 TYR                                                                          
        HN      38 THR  HN      4.5    #29 W    S    SEQ                        
        HB1     38 THR  HN      3.1    #194,276 M S SEQ                         
        HB2     38 THR  HN      3.1    #194,276  M  S  SEQ                      
        CG1     38 THR  MG      8.6    #302 W   L   SEQ                         
        CZ4     38 THR  MG      8.6    #305 W   L    SEQ                        
        CG1     41 ALA  MB      6.7    #513 M   L    LR                         
        CZ4     41 ALA  MB      8.6    #514 W   L    LR                         
        CG1     42 ASP  HA      7.6    #59  W   L    LR                         
        HB1     43 CYS  HN      5.5    #198,275 W L LR                          
        HB2     43 CYS  HN      5.5    #275,198  W  L  LR                       
        QPB     43 CYS  QPB     7.3  #373 W L LR                                
        CG1     43 CYS  HN      8.0    #36 W-1    L    LR                       
        CG1     43 CYS  QPB     8.5    #318 W   L    LR                         
38 THR                                                                          
        HA      39 ILE  HN      3.1    #152 M    S    SEQ                       
        HB      39 ILE  HN      3.1    #151 M    S    SEQ                       
        HB      40 ILE  HN      5.5    #171 W L LR                              
        HN      41 ALA  MB      7.3    #508 W-2  L    LR                        
        HN      42 ASP  HA      5.5  #58 W L LR                                 
39 ILE                                                                          
        HN      39 ILE  HB      3.1    #528 M   S    I                          
        HN      40 ILE  HN      4.5    #9   W   S    SEQ                        
40 ILE                                                                          
        HN      40 ILE  HG1     3.6    # 512,440 M   L    I                     
        HN      40 ILE  HG2     3.6    # 440,512  M  L  I                       
        HN      41 ALA  HN      3.1    #14 M    S    SEQ                        
        HB      41 ALA  HN      4.5    #399 W   S    SEQ                        
41 ALA                                                                          
42 ASP                                                                          
        HA      43 CYS  HN      3.1    #56 M    S    SEQ                        
        HB1     43 CYS  HN      4.5    # 221,526  W  S  SEQ                     
        HB2     43 CYS  HN      4.5    # 221,526  W  S  SEQ                     
43 CYS                                                                          
44 CYS                                                                          
        HN      44 CYS  QPB     3.7    #274   M   S   I                         
        HA      45 ARG  HN      3.1    #45 M    S    SEQ                        
        HB1     45 ARG  HN      4.5    #  B255,273  W  S  SEQ                   
        HB2     45 ARG  HN      4.5    #  B255,273  W  S  SEQ                   
45 ARG                                                                          
        HA      46 LYS  HN      3.1    #49 M    S    SEQ                        
46 LYS                                                                          
        HN      46 LYS  HB1     3.1    # 450,293 M    S    I                    
        HN      46 LYS  HB2     3.1    # 293,450  M  S  I                       
        HA      47 LYS  HN      2.5    #205 S    S    SEQ                       
        HG1     47 LYS  HN      5.5    #  292,294  W  L  SEQ                    
        HG2     47 LYS  HN      5.5    #  292,294  W  L  SEQ                    
47 LYS                                                                          
        HN      48 LYS  HN      4.5    #173   W  S  SEQ                         
        HA      48 LYS  HN      2.5    #105 S    S    SEQ                       
        HB1     48 LYS  HN      4.5    #  454,506  W  S  SEQ                    
        HB2     48 LYS  HN      4.5    #  454,506  W  S  SEQ                    
48 LYS                                                                          

*REMARK
*REMARK    THE FOLLOWING IS A LIST OF ALL HYDROGEN ATOMS WITH THEIR 
*REMARK    NAMES IN THE ENTRY AND THE ORIGINAL DATA:
  Entry H atom name         Orig H atom name
  Start of MODEL           1
    1   1H    ALA   1          1H        ALA   1   3.181  -2.334   0.931
    2   2H    ALA   1          2H        ALA   1   3.227  -0.920   1.713
    3   3H    ALA   1          3H        ALA   1   1.933  -1.900   1.877
    4    H    ALA   2           H        ALA   2   1.582  -1.007  -2.408
    5    H    CYS   3           H        CYS   3   5.245   1.187  -3.628
    6    H    LYS   4           H        LYS   4   4.641   5.129  -5.620
    7   1HZ   LYS   4          2HZ       LYS   4   4.987   9.044 -10.846
    8   2HZ   LYS   4          3HZ       LYS   4   4.174   9.809  -9.635
    9   3HZ   LYS   4          1HZ       LYS   4   5.369   8.754  -9.286
   10    H    CYS   5           H        CYS   5   8.151   4.726  -8.523
   11    H    ASP   6           H        ASP   6  10.619   7.897  -6.582
   12    H    ASP   7           H        ASP   7  13.081   7.744  -6.689
   13    H    GLU   8           H        GLU   8  14.017   6.948 -10.160
   14    H    GLY   9           H        GLY   9  15.274   3.519  -9.310
   15    H    ASP  11           H        ASP  11  16.553  -0.839 -10.928
   16    H    ILE  12           H        ILE  12  14.657  -2.403 -13.222
   17    NH1  ARG  13           NH1      ARG  13  16.398  -6.705 -10.446
   18    NH2  ARG  13           NH2      ARG  13  15.997  -6.090 -12.624
   19    H    ARG  13           H        ARG  13  12.176  -4.348 -10.952
   20    HE   ARG  13           HE       ARG  13  13.659  -6.809 -12.164
   21   1HH1  ARG  13          2HH1      ARG  13  16.076  -7.104  -9.592
   22   2HH1  ARG  13          1HH1      ARG  13  17.347  -6.437 -10.559
   23   1HH2  ARG  13          2HH2      ARG  13  15.381  -5.997 -13.407
   24   2HH2  ARG  13          1HH2      ARG  13  16.956  -5.843 -12.706
   25    H    THR  14           H        THR  14   9.448  -4.152 -11.507
   26    HG1  THR  14           HG1      THR  14   7.060  -3.314  -9.434
   27    H    ALA  15           H        ALA  15   7.457  -2.334 -11.654
   28    H    LEU  17           H        LEU  17   5.269   1.256 -10.938
   29    H    THR  18           H        THR  18   7.611   1.016  -7.766
   30    HG1  THR  18           HG1      THR  18  10.508   0.943  -8.789
   31    H    GLY  19           H        GLY  19   8.357   1.365  -5.828
   32    H    THR  20           H        THR  20   9.168   0.275  -1.412
   33    HG1  THR  20           HG1      THR  20   7.516  -2.194  -1.632
   34    H    VAL  21           H        VAL  21   5.302   0.953   0.570
   35    H    ASP  22           H        ASP  22   7.932   3.059   3.253
   36    H    LEU  23           H        LEU  23   7.817   1.545   7.460
   37    H    GLY  24           H        GLY  24   7.589   5.791   9.024
   38    H    SER  25           H        SER  25  11.187   4.563   9.215
   39    HG   SER  25           HG       SER  25  15.608   6.366   8.746
   40    H    CYS  26           H        CYS  26  14.732   4.284   6.974
   41    H    ASN  27           H        ASN  27  14.460   0.248   5.069
   42   1HD2  ASN  27          1HD2      ASN  27  14.734  -5.167   7.077
   43   2HD2  ASN  27          2HD2      ASN  27  13.704  -4.275   5.978
   44    H    ALA  28           H        ALA  28  17.555  -2.388   7.096
   45    H    GLY  29           H        GLY  29  20.024  -1.822   3.355
   46    CH2  TRP  30           CH2      TRP  30  10.820  -3.755   1.105
   47    H    TRP  30           H        TRP  30  17.503  -1.194   2.795
   48    HE1  TRP  30           HE1      TRP  30  14.196  -5.099   3.184
   49    H    GLU  31           H        GLU  31  16.553   0.649  -0.835
   50    H    LYS  32           H        LYS  32  16.999   5.107  -0.177
   51   1HZ   LYS  32          1HZ       LYS  32  14.065   8.286   3.772
   52   2HZ   LYS  32          2HZ       LYS  32  14.506   6.731   3.572
   53   3HZ   LYS  32          3HZ       LYS  32  14.833   7.511   4.970
   54    H    CYS  33           H        CYS  33  12.968   5.254  -1.889
   55    H    ALA  34           H        ALA  34  11.072   6.655  -2.289
   56    H    SER  35           H        SER  35  12.365  10.239  -1.723
   57    HG   SER  35           HG       SER  35  13.418  13.066  -0.463
   58    OH   TYR  36           OH       TYR  36   4.994  14.402   5.488
   59    H    TYR  36           H        TYR  36  10.604  11.592   0.228
   60    HH   TYR  36           HH       TYR  36   5.062  13.936   6.365
   61    OH   TYR  37           OH       TYR  37   1.934   6.417  -2.575
   62    H    TYR  37           H        TYR  37   7.249  10.110   2.616
   63    HH   TYR  37           HH       TYR  37   1.805   6.992  -3.381
   64    H    THR  38           H        THR  38   4.800   9.429   3.276
   65    HG1  THR  38           HG1      THR  38   1.886   7.753   4.086
   66    H    ILE  39           H        ILE  39   2.416  12.274   5.695
   67    H    ILE  40           H        ILE  40   3.498   9.608   8.440
   68    H    ALA  41           H        ALA  41   5.633   8.967   6.588
   69    H    ASP  42           H        ASP  42   8.083   5.927   4.927
   70    H    CYS  43           H        CYS  43   9.441   6.970   0.764
   71    H    CYS  44           H        CYS  44  10.071   2.716   0.523
   72    NH1  ARG  45           NH1      ARG  45  14.769  -2.151  -7.239
   73    NH2  ARG  45           NH2      ARG  45  12.654  -2.138  -8.081
   74    H    ARG  45           H        ARG  45  13.740   1.797  -1.633
   75    HE   ARG  45           HE       ARG  45  12.452   0.061  -6.865
   76   1HH1  ARG  45          2HH1      ARG  45  15.513  -1.710  -6.731
   77   2HH1  ARG  45          1HH1      ARG  45  14.878  -3.077  -7.596
   78   1HH2  ARG  45          2HH2      ARG  45  11.772  -1.702  -8.273
   79   2HH2  ARG  45          1HH2      ARG  45  12.842  -3.054  -8.438
   80    H    LYS  46           H        LYS  46  12.880  -2.385  -2.142
   81   1HZ   LYS  46          2HZ       LYS  46  16.375  -6.340   1.407
   82   2HZ   LYS  46          3HZ       LYS  46  15.395  -7.235   2.384
   83   3HZ   LYS  46          1HZ       LYS  46  16.783  -7.861   1.797
   84    H    LYS  47           H        LYS  47  17.102  -2.546  -2.248
   85   1HZ   LYS  47          1HZ       LYS  47  20.515   1.197  -3.448
   86   2HZ   LYS  47          2HZ       LYS  47  21.940   1.170  -2.649
   87   3HZ   LYS  47          3HZ       LYS  47  21.911   1.063  -4.281
   88    H    LYS  48           H        LYS  48  18.618  -5.241  -5.291
   89   1HZ   LYS  48          3HZ       LYS  48  16.391  -6.305  -2.933
   90   2HZ   LYS  48          1HZ       LYS  48  15.391  -6.712  -4.152
   91   3HZ   LYS  48          2HZ       LYS  48  15.661  -7.770  -2.949
   
  No H/Q in entry =          91