*HEADER    ANTIMICROBIAL PROTEIN                   20-DEC-11   2LN8              
*TITLE     THE SOLUTION STRUCTURE OF THERMOMACIN                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: THEROMACIN;                                                
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: HIRUDO MEDICINALIS;                             
*SOURCE   3 ORGANISM_COMMON: MEDICINAL LEECH;                                    
*SOURCE   4 ORGANISM_TAXID: 6421;                                                
*SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
*SOURCE   7 EXPRESSION_SYSTEM_VECTOR: PET-32A                                    
*KEYWDS    ANTIMICROBIAL PEPTIDE, ANTIMICROBIAL PROTEIN                          
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    S.JUNG, F.D.SOENNICHSEN, C.HUNG, A.THOELY, C.BOIDIN-WICHLACZ,         
*AUTHOR   2 C.GELHAUS, R.PODSCHUN, A.TASIEMSKI, M.LEIPPE, J.GROETZINGER          
*REVDAT   1   14-MAR-12 2LN8    0                                                


 27 TYR  H      27 TYR  QD      5.12            #peak     2
 22 ARG  HA     27 TYR  H       5.02            #peak     3
 27 TYR  H      28 CYSS H       4.01            #peak     4
 26 SER  H      27 TYR  H       4.24            #peak     5
 27 TYR  H      27 TYR  HB3     4.13            #peak     8
 24 CYSS H      25 ASP  H       4.00            #peak    11
 25 ASP  H      37 GLY  HA2     5.50            #peak    14
 26 SER  H      27 TYR  HB2     5.50            #peak    15
 25 ASP  HB3    26 SER  H       3.91            #peak    16
 25 ASP  HB2    26 SER  H       4.35            #peak    19
 28 CYSS H      28 CYSS HB2     3.45            #peak    21
 28 CYSS H      28 CYSS HB3     3.73            #peak    22
 27 TYR  HB2    28 CYSS H       4.06            #peak    23
 27 TYR  HB3    28 CYSS H       3.85            #peak    24
 29 LYS  H      34 ALA  H       5.50            #peak    26
 28 CYSS H      34 ALA  QB      5.50            #peak    29
 27 TYR  QD     28 CYSS H       3.96            #peak    30
 27 TYR  HE1    28 CYSS H       5.50            #peak    31
 28 CYSS H      29 LYS  H       3.59            #peak    32
 28 CYSS H      32 PHE  QD      5.50            #peak    33
 28 CYSS H      37 GLY  HA2     5.50            #peak    34
 28 CYSS H      37 GLY  HA3     5.50            #peak    36
 25 ASP  HA     28 CYSS H       5.05            #peak    38
 20 LEU  H      21 TRP  H       5.50            #peak    40
 19 VAL  H      20 LEU  H       5.50            #peak    43
 20 LEU  QB     21 TRP  H       5.08            #peak    44
 20 LEU  HA     21 TRP  H       3.11            #peak    45
 19 VAL  HA     21 TRP  H       5.50            #peak    48
 19 VAL  HB     20 LEU  H       5.50            #peak    54
 21 TRP  H      22 ARG  H       5.50            #peak    58
 24 CYSS H      27 TYR  HB2     5.50            #peak    59
 24 CYSS H      24 CYSS HB3     3.97            #peak    61
 24 CYSS H      24 CYSS HB2     3.80            #peak    62
 25 ASP  H      37 GLY  HA3     5.50            #peak    65
 25 ASP  H      25 ASP  HB3     4.07            #peak    66
 24 CYSS HB3    25 ASP  H       3.81            #peak    67
  8 ARG  QB     24 CYSS H       4.84            #peak    73
 32 PHE  HB3    33 LYS  H       4.98            #peak    78
 32 PHE  HB2    33 LYS  H       5.50            #peak    79
 30 VAL  HA     33 LYS  H       5.50            #peak    82
 32 PHE  H      33 LYS  H       2.84            #peak    84
 29 LYS  HA     33 LYS  H       5.47            #peak    85
 33 LYS  H      33 LYS  HA      2.70            #peak    86
 31 CYSS HB2    32 PHE  H       4.00            #peak    87
 31 CYSS HB3    32 PHE  H       4.37            #peak    88
 32 PHE  H      32 PHE  HB2     4.04            #peak    89
 32 PHE  H      62 ALA  QB      5.50            #peak    91
 32 PHE  H      34 ALA  QB      4.89            #peak    94
 33 LYS  H      64 THR  QG2     5.03            #peak    95
 31 CYSS H      33 LYS  H       4.84            #peak    96
 33 LYS  HB2    34 ALA  H       5.22            #peak    97
 28 CYSS HB3    34 ALA  H       5.50            #peak   100
 34 ALA  H      62 ALA  QB      4.72            #peak   101
 34 ALA  QB     35 ASP  H       3.37            #peak   102
 34 ALA  H      34 ALA  QB      3.20            #peak   104
 35 ASP  H      60 ILE  QG2     5.41            #peak   105
 32 PHE  H      34 ALA  H       4.27            #peak   106
 32 PHE  HA     34 ALA  H       5.50            #peak   107
 30 VAL  H      33 LYS  H       5.50            #peak   108
 33 LYS  H      34 ALA  H       3.33            #peak   109
 33 LYS  HA     34 ALA  H       3.21            #peak   110
 32 PHE  HB2    34 ALA  H       5.12            #peak   111
 32 PHE  HB3    34 ALA  H       4.56            #peak   112
 29 LYS  HA     34 ALA  H       3.24            #peak   113
 34 ALA  H      62 ALA  HA      4.96            #peak   114
 29 LYS  HA     32 PHE  H       5.50            #peak   115
 30 VAL  H      32 PHE  H       5.50            #peak   116
 30 VAL  H      31 CYSS H       3.49            #peak   118
 29 LYS  H      30 VAL  H       3.58            #peak   119
 27 TYR  HA     30 VAL  H       5.44            #peak   120
 30 VAL  H      30 VAL  HB      3.12            #peak   124
 28 CYSS HB2    29 LYS  H       3.97            #peak   125
 28 CYSS HB3    29 LYS  H       4.69            #peak   126
 27 TYR  HA     29 LYS  H       5.50            #peak   127
 27 TYR  HB2    29 LYS  H       5.50            #peak   128
 29 LYS  H      30 VAL  HB      5.50            #peak   129
 30 VAL  HB     31 CYSS H       3.79            #peak   135
 30 VAL  QG2    31 CYSS H       4.66            #peak   136
 31 CYSS H      31 CYSS HB2     3.59            #peak   138
 30 VAL  QG1    31 CYSS H       4.66            #peak   139
 31 CYSS HA     32 PHE  H       3.44            #peak   141
 28 CYSS HA     32 PHE  H       4.36            #peak   142
 32 PHE  H      32 PHE  QD      3.14            #peak   143
 31 CYSS H      32 PHE  QD      4.75            #peak   144
 31 CYSS H      32 PHE  H       3.18            #peak   145
 30 VAL  H      30 VAL  QG2     3.85            #peak   146
 30 VAL  H      30 VAL  QG1     3.85            #peak   147
 31 CYSS H      32 PHE  HA      5.50            #peak   148
 29 LYS  HA     31 CYSS H       5.50            #peak   149
 27 TYR  HA     31 CYSS H       4.72            #peak   150
 28 CYSS HA     31 CYSS H       5.50            #peak   152
 21 TRP  HE1    53 ASN  HD22    5.50            #peak   155
  6 TRP  H      56 GLN  HE21    5.50            #peak   162
  6 TRP  HA     56 GLN  HE21    4.91            #peak   164
  6 TRP  H      56 GLN  HE22    5.50            #peak   166
 21 TRP  HE1    53 ASN  HD21    5.50            #peak   168
 21 TRP  HE1    52 PRO  HB3     4.42            #peak   172
 21 TRP  HE1    55 LYS  HB2     5.50            #peak   175
 21 TRP  HE1    52 PRO  HD2     5.50            #peak   176
 21 TRP  HE1    55 LYS  H       4.96            #peak   178
 21 TRP  HE1    52 PRO  HA      5.50            #peak   179
 21 TRP  HE1    53 ASN  HA      5.50            #peak   180
 74 TRP  H      74 TRP  HE1     5.50            #peak   183
 69 ARG  HA     74 TRP  HE1     5.50            #peak   188
 68 ASN  HA     74 TRP  HE1     3.60            #peak   189
  6 TRP  HA     56 GLN  HE22    4.91            #peak   190
 21 TRP  HA     54 ASN  HD22    5.10            #peak   192
 21 TRP  HA     54 ASN  HD21    5.10            #peak   195
 60 ILE  QG2    61 ASN  HD21    5.17            #peak   197
 54 ASN  HA     54 ASN  HD21    5.50            #peak   198
 54 ASN  HA     54 ASN  HD22    5.50            #peak   199
 29 LYS  H      34 ALA  QB      5.34            #peak   201
  5 ASP  HA      9 CYSS H       5.45            #peak   202
  5 ASP  HA      7 SER  H       5.18            #peak   203
 40 TYR  HE2    42 SER  H       5.50            #peak   204
 59 CYSS H      60 ILE  QD1     5.50            #peak   208
 60 ILE  QG2    61 ASN  HD22    5.17            #peak   209
  6 TRP  HB2    56 GLN  HE21    5.50            #peak   215
  6 TRP  HB2    56 GLN  HE22    5.50            #peak   216
  6 TRP  HB3    56 GLN  HE22    5.18            #peak   217
  6 TRP  HB3    56 GLN  HE21    5.18            #peak   218
  8 ARG  QB      9 CYSS H       5.01            #peak   229
  9 CYSS H       9 CYSS HB3     3.54            #peak   230
  6 TRP  HA      8 ARG  H       5.14            #peak   231
  9 CYSS H      10 SER  HB3     5.50            #peak   233
  7 SER  HA      9 CYSS H       5.50            #peak   234
  9 CYSS H       9 CYSS HB2     4.01            #peak   236
  9 CYSS H      10 SER  HB2     5.50            #peak   237
  6 TRP  H       7 SER  H       3.61            #peak   238
  3 PHE  HA      7 SER  H       5.50            #peak   240
  7 SER  H       8 ARG  H       4.38            #peak   241
  8 ARG  H       8 ARG  QB      3.37            #peak   242
  7 SER  QB      8 ARG  H       4.83            #peak   243
  8 ARG  HA     10 SER  H       5.50            #peak   251
 19 VAL  H      19 VAL  HB      4.12            #peak   256
  9 CYSS H      10 SER  H       3.37            #peak   257
  8 ARG  H       9 CYSS H       5.50            #peak   258
  6 TRP  HA      9 CYSS H       5.50            #peak   259
  9 CYSS HB3    10 SER  H       5.28            #peak   261
 10 SER  H      10 SER  HB2     4.03            #peak   262
  7 SER  HA     10 SER  H       4.78            #peak   263
 10 SER  H      10 SER  HB3     3.89            #peak   264
  9 CYSS HB2    10 SER  H       5.50            #peak   265
  3 PHE  H       4 GLU  H       5.50            #peak   267
  4 GLU  HB3     5 ASP  H       4.43            #peak   268
  3 PHE  QD      4 GLU  H       5.50            #peak   269
  4 GLU  H       5 ASP  H       4.70            #peak   270
  4 GLU  HB2     5 ASP  H       4.57            #peak   271
  5 ASP  H       5 ASP  HB2     3.15            #peak   272
  5 ASP  H       6 TRP  HB3     5.50            #peak   273
  5 ASP  H       5 ASP  HB3     3.48            #peak   275
  4 GLU  H       4 GLU  QG      5.50            #peak   280
  6 TRP  H      40 TYR  HA      5.50            #peak   286
  3 PHE  HA      6 TRP  H       4.37            #peak   289
  6 TRP  HB3     7 SER  H       5.00            #peak   290
  4 GLU  HA      7 SER  H       5.29            #peak   292
  6 TRP  HB2     7 SER  H       4.72            #peak   294
  5 ASP  H       6 TRP  H       3.76            #peak   295
  5 ASP  HB3     6 TRP  H       4.50            #peak   299
  6 TRP  H       6 TRP  HB2     3.20            #peak   300
  4 GLU  HA      6 TRP  H       5.00            #peak   301
  5 ASP  HB2     6 TRP  H       3.96            #peak   302
  6 TRP  H       6 TRP  HB3     3.37            #peak   303
 35 ASP  H      60 ILE  HB      5.04            #peak   304
 63 ARG  H      64 THR  H       3.43            #peak   306
 62 ALA  HA     63 ARG  H       3.00            #peak   308
 62 ALA  H      63 ARG  H       5.50            #peak   309
 63 ARG  HB3    64 THR  H       3.88            #peak   310
 63 ARG  HB2    64 THR  H       3.93            #peak   311
 64 THR  H      64 THR  QG2     3.46            #peak   312
 62 ALA  QB     64 THR  H       3.70            #peak   313
 32 PHE  HB2    63 ARG  H       4.76            #peak   314
 62 ALA  QB     63 ARG  H       3.53            #peak   315
 61 ASN  HA     62 ALA  H       3.09            #peak   317
 63 ARG  H      63 ARG  QG      4.59            #peak   319
 32 PHE  HB3    63 ARG  H       5.45            #peak   320
 63 ARG  H      63 ARG  HB3     3.64            #peak   321
 63 ARG  H      63 ARG  HB2     3.51            #peak   322
 65 ALA  H      66 LYS  H       5.50            #peak   324
 64 THR  HA     65 ALA  H       3.35            #peak   327
 66 LYS  H      66 LYS  QG      5.50            #peak   328
 65 ALA  HA     66 LYS  H       3.28            #peak   330
 62 ALA  HA     64 THR  H       4.09            #peak   333
 64 THR  H      64 THR  HB      4.00            #peak   334
 32 PHE  HB3    64 THR  H       5.50            #peak   335
 32 PHE  HB2    64 THR  H       4.65            #peak   336
 65 ALA  H      65 ALA  QB      3.08            #peak   338
 64 THR  HB     65 ALA  H       2.92            #peak   339
 64 THR  QG2    65 ALA  H       4.10            #peak   341
 61 ASN  HB2    62 ALA  H       5.50            #peak   342
 34 ALA  QB     60 ILE  H       4.02            #peak   343
 60 ILE  H      60 ILE  QD1     4.48            #peak   345
 60 ILE  H      60 ILE  QG2     5.24            #peak   346
 28 CYSS HB2    60 ILE  H       5.50            #peak   349
 60 ILE  H      60 ILE  HB      3.32            #peak   350
 28 CYSS HB3    60 ILE  H       5.29            #peak   351
 58 ARG  QG     59 CYSS H       5.50            #peak   353
 59 CYSS H      60 ILE  H       5.50            #peak   354
 34 ALA  QB     59 CYSS H       5.50            #peak   355
 58 ARG  HA     59 CYSS H       3.22            #peak   357
 37 GLY  HA3    60 ILE  H       5.41            #peak   361
 60 ILE  HA     61 ASN  H       3.46            #peak   362
 61 ASN  H      62 ALA  H       4.50            #peak   366
 61 ASN  HB3    62 ALA  H       5.50            #peak   368
 60 ILE  QG2    62 ALA  H       5.50            #peak   369
 62 ALA  H      62 ALA  QB      2.59            #peak   370
 59 CYSS HA     60 ILE  H       2.89            #peak   371
 36 ARG  H      60 ILE  H       4.17            #peak   372
 36 ARG  HA     60 ILE  H       5.50            #peak   374
 35 ASP  H      60 ILE  H       5.50            #peak   375
 60 ILE  HB     61 ASN  H       5.50            #peak   377
 60 ILE  QD1    61 ASN  H       5.50            #peak   378
 60 ILE  QG2    61 ASN  H       4.62            #peak   379
 32 PHE  HE2    66 LYS  H       4.41            #peak   380
 72 THR  H      74 TRP  H       5.50            #peak   381
 72 THR  H      72 THR  QG2     3.79            #peak   382
 70 ASN  HA     72 THR  H       5.30            #peak   384
 73 CYSS H      73 CYSS HB3     4.12            #peak   386
 70 ASN  HB2    73 CYSS H       4.20            #peak   387
 72 THR  QG2    73 CYSS H       5.50            #peak   388
 70 ASN  HB3    73 CYSS H       5.50            #peak   389
 68 ASN  HA     70 ASN  H       4.91            #peak   390
 70 ASN  H      71 PRO  QD      5.50            #peak   392
 72 THR  HB     73 CYSS H       5.36            #peak   394
 72 THR  H      72 THR  HB      3.90            #peak   397
 71 PRO  HB3    72 THR  H       4.51            #peak   398
 73 CYSS H      73 CYSS HB2     3.20            #peak   399
 73 CYSS HB2    75 ALA  H       5.50            #peak   400
 74 TRP  HB3    75 ALA  H       4.59            #peak   401
 73 CYSS HB3    75 ALA  H       5.50            #peak   403
 74 TRP  HB2    75 ALA  H       4.57            #peak   404
 75 ALA  H      75 ALA  QB      3.48            #peak   405
 74 TRP  HA     75 ALA  H       3.52            #peak   407
 73 CYSS H      74 TRP  H       3.55            #peak   409
 72 THR  H      73 CYSS H       3.95            #peak   410
 73 CYSS H      74 TRP  HD1     5.47            #peak   412
 73 CYSS HB3    74 TRP  H       4.84            #peak   413
 74 TRP  H      74 TRP  HB2     3.62            #peak   414
 72 THR  HA     74 TRP  H       4.41            #peak   415
 73 CYSS HB2    74 TRP  H       3.73            #peak   416
 32 PHE  HA     67 ASP  H       5.17            #peak   419
 32 PHE  HE2    67 ASP  H       5.50            #peak   420
 31 CYSS HA     67 ASP  H       4.25            #peak   421
 32 PHE  QD     67 ASP  H       5.50            #peak   423
 67 ASP  HB2    68 ASN  H       5.50            #peak   425
 66 LYS  H      67 ASP  H       5.50            #peak   426
 67 ASP  HB3    68 ASN  H       5.50            #peak   427
 66 LYS  QG     67 ASP  H       4.01            #peak   428
 32 PHE  QD     66 LYS  H       5.18            #peak   430
 31 CYSS HB3    67 ASP  H       4.62            #peak   432
 31 CYSS HB2    67 ASP  H       5.32            #peak   435
 67 ASP  H      67 ASP  HB3     3.18            #peak   436
 67 ASP  HA     68 ASN  H       3.21            #peak   437
 67 ASP  HA     69 ARG  H       4.99            #peak   440
 69 ARG  H      70 ASN  H       3.36            #peak   441
 70 ASN  H      70 ASN  HB2     3.37            #peak   443
 70 ASN  H      70 ASN  HB3     3.56            #peak   445
 67 ASP  H      68 ASN  H       5.50            #peak   447
 68 ASN  H      70 ASN  H       5.50            #peak   450
 67 ASP  HB2    69 ARG  H       5.50            #peak   455
 40 TYR  H      40 TYR  QD      3.23            #peak   457
 38 GLU  H      60 ILE  QD1     5.07            #peak   458
 40 TYR  H      58 ARG  H       5.41            #peak   459
 40 TYR  H      40 TYR  HE2     5.50            #peak   460
 40 TYR  H      57 CYSS HA      5.50            #peak   461
 39 CYSS HB2    40 TYR  H       5.44            #peak   462
 39 CYSS HA     40 TYR  H       3.32            #peak   463
 38 GLU  H      57 CYSS HA      5.50            #peak   465
 38 GLU  H      60 ILE  H       5.05            #peak   467
 37 GLY  HA2    38 GLU  H       2.91            #peak   468
 25 ASP  HA     38 GLU  H       5.50            #peak   469
 38 GLU  H      38 GLU  QB      3.90            #peak   470
 42 SER  H      42 SER  HB3     3.51            #peak   475
 42 SER  H      42 SER  HB2     3.25            #peak   476
 42 SER  H      54 ASN  HB2     3.94            #peak   478
 41 ASP  HA     42 SER  H       2.78            #peak   479
 40 TYR  QD     42 SER  H       5.50            #peak   480
 42 SER  H      54 ASN  HA      5.50            #peak   483
 39 CYSS HB3    40 TYR  H       4.21            #peak   486
 40 TYR  QD     41 ASP  H       5.50            #peak   487
 42 SER  H      56 GLN  QG      5.50            #peak   489
 25 ASP  H      37 GLY  H       5.50            #peak   493
 36 ARG  H      62 ALA  HA      5.50            #peak   494
 36 ARG  H      61 ASN  HB2     4.80            #peak   495
 35 ASP  HB2    36 ARG  H       4.18            #peak   498
 36 ARG  H      60 ILE  HB      3.69            #peak   500
 36 ARG  H      61 ASN  HB3     5.50            #peak   501
 35 ASP  HB3    36 ARG  H       3.56            #peak   502
 35 ASP  H      35 ASP  HB2     3.76            #peak   503
 35 ASP  H      61 ASN  HB2     4.04            #peak   504
 35 ASP  H      35 ASP  HB3     3.34            #peak   505
 35 ASP  H      61 ASN  HB3     3.68            #peak   506
 35 ASP  H      62 ALA  HA      4.85            #peak   507
 35 ASP  H      36 ARG  H       3.40            #peak   508
 36 ARG  H      59 CYSS HA      5.43            #peak   509
 35 ASP  H      61 ASN  HA      5.50            #peak   510
 28 CYSS HB2    37 GLY  H       5.36            #peak   513
 25 ASP  HB2    37 GLY  H       4.07            #peak   514
 28 CYSS HB3    37 GLY  H       5.50            #peak   515
 25 ASP  HB3    37 GLY  H       4.73            #peak   516
 36 ARG  H      37 GLY  H       5.50            #peak   519
 25 ASP  HA     37 GLY  H       3.62            #peak   520
 36 ARG  HA     37 GLY  H       3.57            #peak   521
 36 ARG  H      60 ILE  QG2     5.18            #peak   523
 34 ALA  QB     36 ARG  H       3.55            #peak   525
 36 ARG  H      60 ILE  QD1     5.50            #peak   526
 36 ARG  HB2    37 GLY  H       4.02            #peak   528
 36 ARG  QG     37 GLY  H       5.32            #peak   530
 55 LYS  H      55 LYS  HB2     3.10            #peak   533
 56 GLN  H      57 CYSS H       5.50            #peak   534
 55 LYS  H      55 LYS  HB3     2.92            #peak   535
 54 ASN  HB3    55 LYS  H       5.36            #peak   536
 54 ASN  HA     55 LYS  H       3.52            #peak   538
 54 ASN  HB2    55 LYS  H       4.57            #peak   540
 56 GLN  HB3    57 CYSS H       5.50            #peak   541
 56 GLN  HB2    57 CYSS H       5.01            #peak   542
 39 CYSS HA     56 GLN  H       5.42            #peak   543
 56 GLN  HA     57 CYSS H       3.29            #peak   546
 57 CYSS H      57 CYSS HB3     3.58            #peak   548
 57 CYSS H      57 CYSS HB2     3.83            #peak   549
 21 TRP  HD1    55 LYS  H       3.93            #peak   550
 57 CYSS HA     58 ARG  H       3.08            #peak   551
 37 GLY  HA2    58 ARG  H       5.50            #peak   552
 37 GLY  HA3    58 ARG  H       5.50            #peak   553
 39 CYSS HA     58 ARG  H       4.93            #peak   555
 58 ARG  H      59 CYSS H       5.50            #peak   556
 38 GLU  H      58 ARG  H       3.80            #peak   557
 40 TYR  HE2    58 ARG  H       5.50            #peak   558
 40 TYR  QD     58 ARG  H       4.77            #peak   559
 58 ARG  H      58 ARG  QG      3.93            #peak   561
 55 LYS  H      56 GLN  H       5.06            #peak   544
 57 CYSS HB3    58 ARG  H       5.45            #peak   563
 57 CYSS HB2    58 ARG  H       4.61            #peak   566
 55 LYS  HA     56 GLN  H       2.60            #peak   569
 49 HIS  HB2    51 LEU  H       5.50            #peak   570
 49 HIS  HB3    51 LEU  H       5.50            #peak   573
 52 PRO  HD3    53 ASN  H       4.78            #peak   576
 52 PRO  HB3    53 ASN  H       4.28            #peak   578
 49 HIS  H      49 HIS  HB3     4.15            #peak   579
 48 PRO  HD2    49 HIS  H       5.50            #peak   583
  3 PHE  QD     49 HIS  H       5.50            #peak   584
 48 PRO  HD3    49 HIS  H       5.50            #peak   586
 56 GLN  H      56 GLN  HB3     4.10            #peak   590
 21 TRP  HZ2    54 ASN  H       5.50            #peak   591
 54 ASN  H      55 LYS  H       5.50            #peak   592
 55 LYS  HB2    56 GLN  H       5.50            #peak   593
 56 GLN  H      56 GLN  QG      5.08            #peak   594
 21 TRP  HE1    53 ASN  H       5.33            #peak   599
 52 PRO  HD2    53 ASN  H       5.50            #peak   600
  3 PHE  HA      3 PHE  QD      5.00 
  3 PHE  QD      4 GLU  HA      5.00 
 27 TYR  QD     31 CYSS HB3     5.00 
 27 TYR  HE2    31 CYSS HB3     5.00 
 27 TYR  HE2    31 CYSS HB2     5.00 
 31 CYSS HB3    32 PHE  QD      5.00 
 31 CYSS HB2    32 PHE  QD      5.00 
 28 CYSS HB3    34 ALA  QB      5.00 
 28 CYSS HB2    34 ALA  QB      5.00 
 32 PHE  HB2    34 ALA  QB      5.00 
 25 ASP  HA     37 GLY  HA3     5.00 
 25 ASP  HA     37 GLY  HA2     5.00 
 39 CYSS HA     40 TYR  QD      5.00 
 40 TYR  HA     40 TYR  QD      5.00 
 40 TYR  QD     42 SER  HA      5.00 
 40 TYR  HE2    42 SER  HA      5.00 
 21 TRP  HD1    54 ASN  HA      5.00 
 39 CYSS HA     57 CYSS HA      5.00 
 60 ILE  HA     60 ILE  QD1     5.00 
 60 ILE  QG2    60 ILE  QD1     5.00 
 32 PHE  HB3    62 ALA  QB      5.00 
 32 PHE  HB2    62 ALA  QB      5.00 
 34 ALA  HA     62 ALA  HA      5.00 
 34 ALA  QB     62 ALA  HA      5.00 
 33 LYS  HB3    64 THR  QG2     5.00 
 33 LYS  HB2    64 THR  QG2     5.00 
 63 ARG  HB2    64 THR  QG2     5.00 
 27 TYR  HE2    73 CYSS HB3     5.00 
 27 TYR  HE2    73 CYSS HB2     5.00 
  2 CYSS SG     47 CYSS SG      2.10 
  2 CYSS SG     47 CYSS CB      3.10 
  2 CYSS CB     47 CYSS SG      3.10 
  9 CYSS SG     39 CYSS SG      2.10 
  9 CYSS SG     39 CYSS CB      3.10 
  9 CYSS CB     39 CYSS SG      3.10 
 24 CYSS SG     57 CYSS SG      2.10 
 24 CYSS SG     57 CYSS CB      3.10 
 24 CYSS CB     57 CYSS SG      3.10 
 28 CYSS SG     59 CYSS SG      2.10 
 28 CYSS SG     59 CYSS CB      3.10 
 28 CYSS CB     59 CYSS SG      3.10 
 31 CYSS SG     73 CYSS SG      2.10 
 31 CYSS SG     73 CYSS CB      3.10 
 31 CYSS CB     73 CYSS SG      3.10 
  3 PHE  HA     51 LEU  QQD     4.96 
  3 PHE  QB      4 GLU  H       4.45            #peak   284
  3 PHE  HZ     51 LEU  QQD     4.96 
  3 PHE  HE2    51 LEU  QQD     4.96 
  3 PHE  QD      4 GLU  QG      4.88 
  3 PHE  QD     51 LEU  QQD     4.96 
  4 GLU  HA      7 SER  QB      4.88 
  4 GLU  QG      5 ASP  H       5.34            #peak   274
  5 ASP  HB2    56 GLN  QE2     5.34            #peak   214
  5 ASP  HB3    56 GLN  QE2     5.34            #peak   211
  6 TRP  H      51 LEU  QQD     5.44            #peak   296
  6 TRP  HA     56 GLN  QE2     4.28            #peak   190
  6 TRP  HB3    56 GLN  QE2     4.37            #peak   218
  7 SER  H       7 SER  QB      3.45            #peak   287
  7 SER  QB      8 ARG  H       4.13            #peak   246
  7 SER  QB      9 CYSS H       5.34            #peak   235
  7 SER  QB     10 SER  H       4.56            #peak   250
  8 ARG  H       8 ARG  QB      2.93            #peak   242
  8 ARG  QB      9 CYSS H       4.34            #peak   229
  8 ARG  QB     24 CYSS H       4.14            #peak    73
 19 VAL  H      19 VAL  QQG     3.76            #peak   255
 19 VAL  QQG    20 LEU  H       4.24            #peak    53
 19 VAL  QQG    21 TRP  H       4.72            #peak    41
 20 LEU  QB     21 TRP  H       4.38            #peak    50
 21 TRP  HE1    51 LEU  QB      5.34            #peak   174
 21 TRP  HE1    51 LEU  QQD     5.44            #peak   184
 22 ARG  H      22 ARG  QB      3.60            #peak    70
 22 ARG  QB     26 SER  H       5.34            #peak    17
 22 ARG  QB     27 TYR  H       4.95            #peak    20
 23 SER  H      23 SER  QB      3.57            #peak    76
 23 SER  QB     24 CYSS H       3.44            #peak    63
 26 SER  H      26 SER  QB      3.25            #peak    18
 26 SER  QB     27 TYR  H       3.90            #peak     9
 28 CYSS H      29 LYS  QB      5.34            #peak    28
 29 LYS  H      29 LYS  QB      3.25            #peak   132
 29 LYS  H      29 LYS  QG      4.18            #peak   130
 29 LYS  H      29 LYS  QD      3.76            #peak   133
 29 LYS  H      30 VAL  QQG     5.14            #peak   131
 29 LYS  QB     30 VAL  H       3.29            #peak   121
 29 LYS  QG     30 VAL  H       5.27            #peak   134
 29 LYS  QD     30 VAL  H       5.26            #peak   122
 30 VAL  H      30 VAL  QQG     3.13            #peak   146
 30 VAL  QQG    31 CYSS H       3.90            #peak   139
 30 VAL  QQG    70 ASN  QD2     3.76            #peak   153
 33 LYS  H      33 LYS  QG      3.48            #peak    92
 33 LYS  H      33 LYS  QD      4.73            #peak    93
 33 LYS  QG     34 ALA  H       4.65            #peak    98
 34 ALA  H      59 CYSS QB      5.22            #peak    99
 34 ALA  QB     59 CYSS QB      4.88 
 35 ASP  H      60 ILE  QG1     4.87            #peak   103
 35 ASP  HB2    61 ASN  QD2     5.34            #peak   222
 35 ASP  HB3    61 ASN  QD2     5.34            #peak   221
 36 ARG  H      36 ARG  QG      3.53            #peak   524
 36 ARG  QG     37 GLY  H       4.46            #peak   529
 38 GLU  H      38 GLU  QB      3.38            #peak   471
 38 GLU  H      38 GLU  QG      3.94            #peak   473
 38 GLU  QB     58 ARG  H       3.89            #peak   567
 38 GLU  QG     58 ARG  H       5.34            #peak   568
 40 TYR  H      40 TYR  QB      3.37            #peak   474
 40 TYR  HA     56 GLN  QE2     5.31            #peak   165
 40 TYR  QB     41 ASP  H       4.18            #peak   488
 41 ASP  QB     42 SER  H       3.77            #peak   490
 42 SER  HB2    45 LEU  QB      4.88 
 42 SER  HB2    45 LEU  QQD     4.96 
 42 SER  HB3    45 LEU  QQD     4.96 
 45 LEU  QQD    47 CYSS QB      4.83 
 49 HIS  HB2    51 LEU  QQD     4.96 
 49 HIS  HB3    51 LEU  QQD     4.96 
 51 LEU  H      51 LEU  QB      3.13            #peak   572
 51 LEU  H      51 LEU  QQD     5.44            #peak   585
 51 LEU  QB     52 PRO  HD2     4.88 
 51 LEU  QB     52 PRO  HD3     4.88 
 51 LEU  QB     53 ASN  H       4.20            #peak   577
 51 LEU  QQD    52 PRO  HD2     4.96 
 51 LEU  QQD    52 PRO  HD3     4.96 
 51 LEU  QQD    53 ASN  H       5.44            #peak   574
 53 ASN  QB     53 ASN  QD2     3.20            #peak   170
 53 ASN  QB     54 ASN  H       4.20            #peak   605
 53 ASN  QB     55 LYS  H       4.17            #peak   539
 55 LYS  H      55 LYS  QG      5.34            #peak   532
 56 GLN  H      56 GLN  QG      4.45            #peak   594
 56 GLN  QG     57 CYSS H       5.34            #peak   545
 58 ARG  H      58 ARG  QB      3.25            #peak   564
 58 ARG  H      58 ARG  QG      3.39            #peak   561
 58 ARG  H      58 ARG  QD      5.34            #peak   565
 58 ARG  QB     59 CYSS H       3.86            #peak   356
 58 ARG  QD     59 CYSS H       5.34            #peak   360
 59 CYSS H      59 CYSS QB      3.17            #peak   359
 59 CYSS H      60 ILE  QG1     5.34            #peak   205
 59 CYSS QB     60 ILE  H       3.92            #peak   348
 59 CYSS QB     62 ALA  H       4.84            #peak   367
 59 CYSS QB     62 ALA  QB      4.88 
 60 ILE  H      60 ILE  QG1     3.50            #peak   347
 60 ILE  QG1    61 ASN  H       5.34            #peak   376
 61 ASN  HB3    61 ASN  QD2     3.57            #peak   223
 63 ARG  H      63 ARG  QG      3.72            #peak   319
 63 ARG  H      63 ARG  QD      5.34            #peak   307
 63 ARG  QG     64 THR  H       4.44            #peak   323
 66 LYS  H      66 LYS  QB      2.89            #peak   331
 66 LYS  H      66 LYS  QE      5.34            #peak   332
 66 LYS  QB     67 ASP  H       3.65            #peak   429
 66 LYS  QE     67 ASP  H       2.81            #peak   433
 68 ASN  H      68 ASN  QB      3.68            #peak   424
 68 ASN  QB     70 ASN  H       5.34            #peak   446
 68 ASN  QB     74 TRP  HE1     4.44            #peak   185
 69 ARG  H      69 ARG  QB      2.96            #peak   454
 69 ARG  H      69 ARG  QG      3.46            #peak   451
 69 ARG  H      69 ARG  QD      5.34            #peak   452
 69 ARG  QB     70 ASN  H       3.58            #peak   442
 69 ARG  QG     70 ASN  H       5.34            #peak   439
 69 ARG  QD     70 ASN  H       5.08            #peak   444
 71 PRO  QD     72 THR  H       4.53            #peak   396

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
  Start of MODEL    2
  Start of MODEL    3
  Start of MODEL    4
  Start of MODEL    5
  Start of MODEL    6
  Start of MODEL    7
  Start of MODEL    8
  Start of MODEL    9
  Start of MODEL   10