*HEADER   R1BUSMR   14-MAY-90 
*COMPND   PROTEINASE INHIBITOR /IIA$ (/BUSI$ /IIA$) (/NMR$)
*SOURCE   BOVINE (BOS $TAURUS) SEMINAL PLASMA
*EXPDTA   NMR
*AUTHOR   P.GUNTERT,M.P.WILLIAMSON,T.F.HAVEL,K.WUTHRICH                 
*COORDS   1BUS,2BUS
*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
*REMARK    THE FOLLOWING IS A LIST OF HYDROGEN ATOMS WHICH HAVE BEEN
*REMARK    RENAMED TO FOLLOW THE RULES GIVEN ABOVE.
*REMARK                    ATOM SERIAL             OLD    NEW
*REMARK                    NUMBER IN               ATOM   ATOM
*REMARK                    ORIGINAL                NAME   NAME
*REMARK                    DATA                                                 
*REMARK    
HEADER    NMR DATA FOR 1BUS                       03-MAY-90   1BUS      1BUS   3
COMPND    PROTEINASE INHIBITOR IIA FROM BULL SEMINAL PLASMA (BUSI IIA)  1BUS   4
SOURCE    BOS TAURUS                                                    1BUS   5
AUTHOR    P.GUNTERT,M.P.WILLIAMSON,T.F.HAVEL,K.WUTHRICH                 1BUS   6
COORDS    1BUS                                                          1BUS   7
JRNL        AUTH   M.P.WILLIAMSON,T.F.HAVEL,K.WUTHRICH                  1BUS   8
JRNL        TITL   SOLUTION CONFORMATION OF PROTEINASE INHIBITOR IIA    1BUS   9
JRNL        TITL 2 FROM BULL SEMINAL PLASMA BY 1H NUCLEAR MAGNETIC      1BUS  10
JRNL        TITL 3 RESONANCE AND DISTANCE GEOMETRY                      1BUS  11
JRNL        REF    J.MOL.BIOL.                   V. 182   295 1985      1BUS  12
JRNL        REFN   ASTM JMOBAK  UK ISSN 0022-2863                  070  1BUS  13
REMARK   1                                                              1BUS  14
REMARK   1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION   1BUS  15
REMARK   1 OF THE THREE-DIMENSIONAL STRUCTURE OF BUSI IIA BY NUCLEAR    1BUS  16
REMARK   1 MAGNETIC RESONANCE IN SOLUTION.                              1BUS  17
REMARK   1 THE DIFFERENT KINDS OF DATA TOGETHER WITH THE CORRESPONDING  1BUS  18
REMARK   1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE     1BUS  19
REMARK   1 REMARK 2 FOR THE DETAILS.                                    1BUS  20
REMARK   1                                                              1BUS  21
REMARK   1 RECORD CONTENT                                     UNIT      1BUS  22
REMARK   1 ------ ------------------------------------------- --------- 1BUS  23
REMARK   1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES      ANGSTROMS 1BUS  24
REMARK   1        DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS            1BUS  25
REMARK   1 HBUPP  UPPER LIMITS FOR INTERATOMIC DISTANCES      ANGSTROMS 1BUS  26
REMARK   1        FOR HYDROGEN BONDS                                    1BUS  27
REMARK   1 SSUPP  UPPER LIMITS FOR INTERATOMIC DISTANCES      ANGSTROMS 1BUS  28
REMARK   1        FOR DISULPHIDE BRIDGES                                1BUS  29
REMARK   1 NOELOW LOWER LIMITS FOR INTERATOMIC DISTANCES      ANGSTROMS 1BUS  30
REMARK   1        DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS            1BUS  31
REMARK   1        (NOT USED HERE)                                       1BUS  32
REMARK   1 HBLOW  LOWER LIMITS FOR INTERATOMIC DISTANCES      ANGSTROMS 1BUS  33
REMARK   1        FOR HYDROGEN BONDS                                    1BUS  34
REMARK   1 SSLOW  LOWER LIMITS FOR INTERATOMIC DISTANCES      ANGSTROMS 1BUS  35
REMARK   1        FOR DISULPHIDE BRIDGES                                1BUS  36
REMARK   1 ANGLE  TORSION ANGLE CONSTRAINTS IN THE FORM OF    DEGREES   1BUS  37
REMARK   1        AN ALLOWED INTERVAL                                   1BUS  38
REMARK   1                                                              1BUS  39
REMARK   1 ALL EXPERIMENTAL INPUT DATA (EXCEPT THE AMINO ACID SEQUENCE) 1BUS  40
REMARK   1 FOR THE DISTANCE GEOMETRY CALCULATIONS WITH THE PROGRAM      1BUS  41
REMARK   1 DISGEO IS GIVEN IN THE RECORDS NOEUPP, HBUPP, SSUPP, HBLOW,  1BUS  42
REMARK   1 SSLOW AND ANGLE.                                             1BUS  43
REMARK   2                                                              1BUS  44
REMARK   2                                                              1BUS  45
REMARK   2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE        1BUS  46
REMARK   2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE     1BUS  47
REMARK   2 MASTER RECORD.                                               1BUS  48
REMARK   2                                                              1BUS  49
REMARK   2 RECORD CONTENTS (FORTRAN FORMAT)                             1BUS  50
REMARK   2 ------ ----------------------------------------------------- 1BUS  51
REMARK   2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM  1BUS  52
REMARK   2        NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER,     1BUS  53
REMARK   2        SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM    1BUS  54
REMARK   2        NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER,     1BUS  55
REMARK   2        SECOND ATOM NAME, UPPER DISTANCE LIMIT                1BUS  56
REMARK   2        ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X))   1BUS  57
REMARK   2 HBUPP  SIMILAR TO NOEUPP                                     1BUS  58
REMARK   2 SSUPP  SIMILAR TO NOEUPP                                     1BUS  59
REMARK   2 NOELOW SIMILAR TO NOEUPP, BUT WITH LOWER DISTANCE LIMITS     1BUS  60
REMARK   2 HBLOW  SIMILAR TO NOELOW                                     1BUS  61
REMARK   2 SSLOW  SIMILAR TO NOELOW                                     1BUS  62
REMARK   2 ANGLE  RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND   1BUS  63
REMARK   2        UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND        1BUS  64
REMARK   2        ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X))                  1BUS  65
REMARK   2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS,   1BUS  66
REMARK   2        NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS,   1BUS  67
REMARK   2        NUMBER OF NOEUPP, HBUPP AND SSUPP RECORDS, NUMBER OF  1BUS  68
REMARK   2        NOELOW, HBLOW AND SSLOW RECORDS, NUMBER OF ANGLE      1BUS  69
REMARK   2        RECORDS                                               1BUS  70
REMARK   2        ('MASTER',4X,7I5)                                     1BUS  71
REMARK   3                                                              1BUS  72
REMARK   3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS  1BUS  73
REMARK   3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY     1BUS  74
REMARK   3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE         1BUS  75
REMARK   3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM  1BUS  76
REMARK   3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE   1BUS  77
REMARK   3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER    1BUS  78
REMARK   3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES.            1BUS  79
REMARK   3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE CO-       1BUS  80
REMARK   3 ORDINATE FILE 1AIT.                                          1BUS  81
REMARK   4                                                              1BUS  82
REMARK   4 PSEUDO ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE     1BUS  83
REMARK   4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS                1BUS  84
REMARK   4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983)    1BUS  85
REMARK   4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL     1BUS  86
REMARK   4 GROUPS, AND THE GROUPS OF PROCHIRAL HYDROGEN ATOMS THAT      1BUS  87
REMARK   4 WERE NOT STEREOSPECIFICLY ASSIGNED.                          1BUS  88
REMARK   5                                                              1BUS  89
REMARK   5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO ATOMS ARE AS      1BUS  90
REMARK   5 FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN ATOMS OF   1BUS  91
REMARK   5 GLY. QB, QG,... REPRESENT BETA, GAMMA,... METHYLENE OR       1BUS  92
REMARK   5 METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF BRANCHES IN THE 1BUS  93
REMARK   5 SIDE CHAINS THE NUMBERS OF THE PSEUDO ATOMS ARE THE SAME AS  1BUS  94
REMARK   5 THE NUMBERS OF THE CARBONS TO WHICH THE HYDROGEN  ATOMS ARE  1BUS  95
REMARK   5 ATTACHED.                                                    1BUS  96
REMARK   5 QQG AND QQD DENOTE THE PSEUDO ATOMS FOR THE 6 HYDROGEN ATOMS 1BUS  97
REMARK   5 OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPECTIVELY. 1BUS  98
REMARK   5 QR IS THE PSEUDO ATOM REPLACING THE DELTA AND EPSILON        1BUS  99
REMARK   5 HYDROGENS OF THE AROMATIC RINGS OF TYR AND PHE. IF THE DELTA 1BUS 100
REMARK   5 EPSILON PROTONS OF THE AROMATIC RINGS OF PHE AND TYR HAVE    1BUS 101
REMARK   5 DIFFERENT CHEMICAL SHIFTS, THE POSITIONS OF THE CARBON ATOMS 1BUS 102
REMARK   5 CG AND CZ, RESPECTIVELY, ARE USED AS PSEUDO ATOM POSITIONS.  1BUS 103
REMARK   5                                                              1BUS 104
NOEUPP  GLY    2  HN  ALA    3  HN   4.00                               1BUS 105
NOEUPP  VAL    5  QQG HIS   24  HD2  7.40      QQG PHE   38  QR   9.80  1BUS 106
NOEUPP  VAL    5  QQG LEU   51  HN   7.40      QQG LEU   51  QQD  9.80  1BUS 107
NOEUPP  ASP    6  HA  CYS    7  HN   3.00                               1BUS 108
NOEUPP  CYS    7  HN  ALA    8  HN   4.00      HA  ALA    8  HN   3.00  1BUS 109
NOEUPP  CYS    7  HA  PHE   10  HN   4.00      HA  PHE   10  CG   7.00  1BUS 110
NOEUPP  ALA    8  HN  ALA    8  QB   3.60      HN  GLU    9  HN   4.00  1BUS 111
NOEUPP  ALA    8  HN  CYS   39  QB   6.00      HA  LYS   11  HN   4.00  1BUS 112
NOEUPP  GLU    9  HN  GLU    9  QB   3.60      HN  PHE   10  HN   4.00  1BUS 113
NOEUPP  GLU    9  QB  PHE   10  CZ   8.00                               1BUS 114
NOEUPP  PHE   10  HN  LYS   11  HN   3.00      HA  VAL   15  QQG  7.40  1BUS 115
NOEUPP  PHE   10  CG  VAL   15  QQG  9.40      CG  CYS   36  HA   7.00  1BUS 116
NOEUPP  PHE   10  CZ  VAL   15  QQG  9.40      CZ  CYS   36  HN   7.00  1BUS 117
NOEUPP  PHE   10  CZ  CYS   36  HA   7.00      CZ  CYS   36  QB   8.00  1BUS 118
NOEUPP  LYS   11  HN  LYS   11  QB   3.60      HN  ASP   12  HN   3.00  1BUS 119
NOEUPP  ASP   12  HN  ASP   12  QB   3.60      HN  VAL   15  QQG  7.40  1BUS 120
NOEUPP  ASP   12  HA  PRO   13  HA   4.00      QB  VAL   15  HN   6.00  1BUS 121
NOEUPP  ASP   12  QB  VAL   15  QQG  8.40                               1BUS 122
NOEUPP  LYS   14  HN  LYS   14  QB   3.60      HN  VAL   15  HN   3.00  1BUS 123
NOEUPP  LYS   14  HN  VAL   15  QQG  7.40                               1BUS 124
NOEUPP  VAL   15  HN  VAL   15  HB   3.00      HN  TYR   16  HN   4.00  1BUS 125
NOEUPP  VAL   15  HA  TYR   16  HN   3.00      QQG TYR   16  HN   7.40  1BUS 126
NOEUPP  TYR   16  HN  TYR   16  QB   3.60      CG  CYS   17  QB   8.00  1BUS 127
NOEUPP  CYS   17  HN  CYS   17  QB   3.60      HA  THR   18  HN   2.50  1BUS 128
NOEUPP  CYS   17  QB  CYS   36  HN   6.00      QB  ALA   37  HN   6.00  1BUS 129
NOEUPP  ARG   19  HN  GLU   20  HN   4.00                               1BUS 130
NOEUPP  GLU   20  HN  ASN   34  ND2  6.00      HA  SER   21  HN   2.50  1BUS 131
NOEUPP  GLU   20  QB  ASN   34  ND2  7.00                               1BUS 132
NOEUPP  SER   21  HA  ASN   22  HN   2.50      QB  HIS   24  HD2  6.00  1BUS 133
NOEUPP  ASN   22  HN  PRO   23  QD   5.00      HN  ASN   34  HA   4.00  1BUS 134
NOEUPP  ASN   22  HN  ASN   34  QB   6.00      HA  PRO   23  QD   4.00  1BUS 135
NOEUPP  ASN   22  QB  ASN   34  HA   6.00      QB  LYS   35  HN   6.00  1BUS 136
NOEUPP  ASN   22  ND2 HIS   24  HE1  6.00      ND2 LYS   35  HN   6.00  1BUS 137
NOEUPP  PRO   23  HA  HIS   24  HN   2.50      HA  THR   31  QG2  6.00  1BUS 138
NOEUPP  PRO   23  HA  GLY   33  QA   5.00      QB  THR   31  QG2  7.00  1BUS 139
NOEUPP  PRO   23  QB  LYS   56  HA   6.00                               1BUS 140
NOEUPP  HIS   24  HN  THR   31  QG2  6.00      HN  TYR   32  HN   4.00  1BUS 141
NOEUPP  HIS   24  HA  CYS   25  HN   2.50      HA  LEU   51  QQD  7.40  1BUS 142
NOEUPP  HIS   24  HA  ARG   54  HA   4.00      HA  GLY   55  HN   4.00  1BUS 143
NOEUPP  HIS   24  QB  LEU   51  QQD  8.40      HD2 PHE   38  QR   7.40  1BUS 144
NOEUPP  HIS   24  HD2 LEU   51  QQD  7.40      HE1 ASN   34  HA   5.00  1BUS 145
NOEUPP  HIS   24  HE1 LYS   35  HN   5.00      HE1 LYS   35  HA   5.00  1BUS 146
NOEUPP  HIS   24  HE1 LYS   35  QB   6.00                               1BUS 147
NOEUPP  CYS   25  HN  CYS   25  QB   3.60      HN  LEU   51  QQD  7.40  1BUS 148
NOEUPP  CYS   25  HN  HIS   53  HN   4.00      HN  ARG   54  HA   4.00  1BUS 149
NOEUPP  CYS   25  HA  GLY   26  HN   2.50      HA  THR   31  HA   4.00  1BUS 150
NOEUPP  GLY   26  HN  GLU   30  HN   4.00      QA  PHE   38  CZ   8.00  1BUS 151
NOEUPP  GLY   26  QA  ILE   49  QG2  7.00      QA  LEU   51  HA   5.00  1BUS 152
NOEUPP  SER   27  HN  SER   27  QB   3.60      HN  ASN   28  HN   4.00  1BUS 153
NOEUPP  SER   27  HN  ILE   49  HB   5.00      HN  ILE   49  QG2  6.00  1BUS 154
NOEUPP  SER   27  HN  ASN   50  HN   4.00      HA  GLY   29  HN   4.00  1BUS 155
NOEUPP  SER   27  HA  LYS   52  QB   6.00      QB  PHE   38  QR   8.40  1BUS 156
NOEUPP  ASN   28  HN  GLY   29  HN   3.00      HN  GLU   30  HN   4.00  1BUS 157
NOEUPP  ASN   28  HN  ILE   49  QG2  6.00                               1BUS 158
NOEUPP  GLY   29  HN  GLU   30  HN   3.00                               1BUS 159
NOEUPP  GLU   30  HN  GLU   30  QB   3.60      HA  THR   31  HN   3.00  1BUS 160
NOEUPP  THR   31  HA  THR   31  QG2  3.10      QG2 TYR   32  HN   6.00  1BUS 161
NOEUPP  THR   31  QG2 GLY   33  QA   7.00      QG2 LYS   56  HN   6.00  1BUS 162
NOEUPP  THR   31  QG2 LYS   56  HA   6.00      QG2 LYS   56  QB   7.00  1BUS 163
NOEUPP  THR   31  QG2 CYS   57  HN   6.00                               1BUS 164
NOEUPP  TYR   32  HN  TYR   32  QB   3.60      QB  ALA   37  QB   7.00  1BUS 165
NOEUPP  TYR   32  QB  PHE   38  QR   8.40      QR  ALA   37  QB   8.40  1BUS 166
NOEUPP  TYR   32  QR  PHE   38  HA   7.40      QR  ALA   41  QB   8.40  1BUS 167
NOEUPP  TYR   32  QR  ILE   49  QG2  8.40                               1BUS 168
NOEUPP  GLY   33  HN  ASN   34  HN   4.00      HN  ALA   37  QB   6.00  1BUS 169
NOEUPP  ASN   34  HN  LYS   35  HN   4.00      HN  ALA   37  HN   4.00  1BUS 170
NOEUPP  ASN   34  HN  ALA   37  QB   6.00      HN  PHE   38  HN   4.00  1BUS 171
NOEUPP  ASN   34  HA  LYS   35  HN   2.50      QB  LYS   35  HN   3.50  1BUS 172
NOEUPP  ASN   34  QB  CYS   36  HN   6.00                               1BUS 173
NOEUPP  LYS   35  HN  CYS   36  HN   3.00      HA  PHE   38  HN   4.00  1BUS 174
NOEUPP  LYS   35  HA  PHE   38  QB   6.00      QB  CYS   36  HN   4.00  1BUS 175
NOEUPP  CYS   36  HN  ALA   37  HN   3.00      HA  CYS   39  HN   4.00  1BUS 176
NOEUPP  CYS   36  QB  ALA   37  HN   4.00                               1BUS 177
NOEUPP  ALA   37  HN  PHE   38  HN   3.00      HA  LYS   40  HN   4.00  1BUS 178
NOEUPP  ALA   37  HA  LYS   40  QB   6.00      QB  PHE   38  HN   4.00  1BUS 179
NOEUPP  ALA   37  QB  LYS   40  HN   6.00                               1BUS 180
NOEUPP  PHE   38  HN  PHE   38  QB   3.10      HN  CYS   39  HN   3.00  1BUS 181
NOEUPP  PHE   38  HA  ALA   41  HN   4.00      HA  ALA   41  QB   6.00  1BUS 182
NOEUPP  PHE   38  QR  CYS   39  HN   7.40      QR  VAL   42  QQG  9.80  1BUS 183
NOEUPP  PHE   38  QR  ILE   49  QG2  8.40      QR  ASN   50  HA   7.40  1BUS 184
NOEUPP  PHE   38  QR  LEU   51  HN   7.40      QR  LEU   51  QQD  9.80  1BUS 185
NOEUPP  CYS   39  HN  LYS   40  HN   3.00      HA  VAL   42  HN   4.00  1BUS 186
NOEUPP  CYS   39  HA  VAL   42  HB   5.00      HA  VAL   42  QQG  7.40  1BUS 187
NOEUPP  LYS   40  HN  LYS   40  QB   3.60      HN  ALA   41  HN   3.00  1BUS 188
NOEUPP  LYS   40  HA  MET   43  HN   4.00      QB  ALA   41  HA   6.00  1BUS 189
NOEUPP  ALA   41  HN  VAL   42  HN   3.00      HN  MET   43  HN   4.00  1BUS 190
NOEUPP  ALA   41  HA  LYS   44  HN   4.00      QB  VAL   42  HN   4.00  1BUS 191
NOEUPP  ALA   41  QB  ILE   49  QD1  7.00                               1BUS 192
NOEUPP  VAL   42  HN  VAL   42  HB   2.50      HN  MET   43  HN   3.00  1BUS 193
NOEUPP  VAL   42  HN  ILE   49  QG2  6.00      HA  SER   45  HN   4.00  1BUS 194
NOEUPP  VAL   42  HA  ILE   49  HB   5.00      HB  MET   43  HN   3.00  1BUS 195
NOEUPP  VAL   42  QQG MET   43  HA   7.40      QQG GLY   47  HN   7.40  1BUS 196
NOEUPP  VAL   42  QQG GLY   47  QA   8.40      QQG ILE   49  HB   7.40  1BUS 197
NOEUPP  VAL   42  QQG ASN   50  HA   7.40                               1BUS 198
NOEUPP  MET   43  HN  MET   43  QB   3.60      HN  LYS   44  HN   4.00  1BUS 199
NOEUPP  LYS   44  HN  LYS   44  QB   3.10      HN  SER   45  HN   4.00  1BUS 200
NOEUPP  SER   45  HN  SER   45  QB   3.60      HN  GLY   46  HN   4.00  1BUS 201
NOEUPP  SER   45  HA  ILE   49  QG2  6.00      QB  ILE   49  QG2  7.00  1BUS 202
NOEUPP  SER   45  QB  ILE   49  QD1  7.00                               1BUS 203
NOEUPP  GLY   46  HN  GLY   47  HN   4.00                               1BUS 204
NOEUPP  GLY   47  HN  LYS   48  HN   3.00                               1BUS 205
NOEUPP  LYS   48  HN  LYS   48  QB   3.60      HN  ILE   49  HN   4.00  1BUS 206
NOEUPP  ILE   49  HA  ILE   49  QG2  3.10      HA  ILE   49  QD1  4.00  1BUS 207
NOEUPP  ILE   49  HA  ASN   50  HN   3.00      HB  ILE   49  QD1  3.10  1BUS 208
NOEUPP  ILE   49  QG2 ASN   50  HN   5.00                               1BUS 209
NOEUPP  ASN   50  HA  LEU   51  HN   3.00      QB  LEU   51  HN   4.00  1BUS 210
NOEUPP  LEU   51  HN  LEU   51  QB   3.60      HA  LEU   51  QQD  4.20  1BUS 211
NOEUPP  LEU   51  HA  LYS   52  HN   2.50      QQD LYS   52  HN   7.40  1BUS 212
NOEUPP  LEU   51  QQD ARG   54  HA   7.40                               1BUS 213
NOEUPP  LYS   52  HN  LYS   52  QB   3.60      HN  HIS   53  HN   3.00  1BUS 214
NOEUPP  HIS   53  HA  ARG   54  HN   3.00      HE1 CYS   57  HA   5.00  1BUS 215
NOEUPP  ARG   54  HA  GLY   55  HN   2.50                               1BUS 216
NOEUPP  LYS   56  HA  CYS   57  HN   2.50      QB  CYS   57  HN   4.00  1BUS 217
HBUPP   GLU    9  N   GLU    9  OE1  3.00      HN  GLU    9  OE1  2.00  1BUS 218
HBUPP   GLU   20  N   GLU   20  OE1  3.00      HN  GLU   20  OE1  2.00  1BUS 219
HBUPP   HIS   24  N   TYR   32  O    3.00      HN  TYR   32  O    2.00  1BUS 220
HBUPP   HIS   24  O   TYR   32  N    3.00      O   TYR   32  HN   2.00  1BUS 221
HBUPP   CYS   25  N   HIS   53  O    3.00      HN  HIS   53  O    2.00  1BUS 222
HBUPP   CYS   25  O   HIS   53  N    3.00      O   HIS   53  HN   2.00  1BUS 223
HBUPP   GLY   26  N   GLU   30  O    3.00      HN  GLU   30  O    2.00  1BUS 224
HBUPP   SER   27  N   ASN   50  O    3.00      HN  ASN   50  O    2.00  1BUS 225
HBUPP   ASN   34  O   PHE   38  N    3.00      O   PHE   38  HN   2.00  1BUS 226
HBUPP   LYS   35  O   CYS   39  N    3.00      O   CYS   39  HN   2.00  1BUS 227
HBUPP   CYS   36  O   LYS   40  N    3.00      O   LYS   40  HN   2.00  1BUS 228
HBUPP   ALA   37  O   ALA   41  N    3.00      O   ALA   41  HN   2.00  1BUS 229
HBUPP   CYS   39  O   VAL   42  N    3.00      O   VAL   42  HN   2.00  1BUS 230
HBUPP   LYS   40  O   MET   43  N    3.00      O   MET   43  HN   2.00  1BUS 231
SSUPP   CYS    7  CB  CYS   39  SG   3.10      SG  CYS   39  CB   3.10  1BUS 232
SSUPP   CYS    7  SG  CYS   39  SG   2.10                               1BUS 233
SSUPP   CYS   17  CB  CYS   36  SG   3.10      SG  CYS   36  CB   3.10  1BUS 234
SSUPP   CYS   17  SG  CYS   36  SG   2.10                               1BUS 235
SSUPP   CYS   25  CB  CYS   57  SG   3.10      SG  CYS   57  CB   3.10  1BUS 236
SSUPP   CYS   25  SG  CYS   57  SG   2.10                               1BUS 237
HBLOW   GLU    9  N   GLU    9  OE1  2.70      HN  GLU    9  OE1  1.80  1BUS 238
HBLOW   GLU   20  N   GLU   20  OE1  2.70      HN  GLU   20  OE1  1.80  1BUS 239
HBLOW   HIS   24  N   TYR   32  O    2.70      HN  TYR   32  O    1.80  1BUS 240
HBLOW   HIS   24  O   TYR   32  N    2.70      O   TYR   32  HN   1.80  1BUS 241
HBLOW   CYS   25  N   HIS   53  O    2.70      HN  HIS   53  O    1.80  1BUS 242
HBLOW   CYS   25  O   HIS   53  N    2.70      O   HIS   53  HN   1.80  1BUS 243
HBLOW   GLY   26  N   GLU   30  O    2.70      HN  GLU   30  O    1.80  1BUS 244
HBLOW   SER   27  N   ASN   50  O    2.70      HN  ASN   50  O    1.80  1BUS 245
HBLOW   ASN   34  O   PHE   38  N    2.70      O   PHE   38  HN   1.80  1BUS 246
HBLOW   LYS   35  O   CYS   39  N    2.70      O   CYS   39  HN   1.80  1BUS 247
HBLOW   CYS   36  O   LYS   40  N    2.70      O   LYS   40  HN   1.80  1BUS 248
HBLOW   ALA   37  O   ALA   41  N    2.70      O   ALA   41  HN   1.80  1BUS 249
HBLOW   CYS   39  O   VAL   42  N    2.70      O   VAL   42  HN   1.80  1BUS 250
HBLOW   LYS   40  O   MET   43  N    2.70      O   MET   43  HN   1.80  1BUS 251
SSLOW   CYS    7  CB  CYS   39  SG   3.00      SG  CYS   39  CB   3.00  1BUS 252
SSLOW   CYS    7  SG  CYS   39  SG   2.00                               1BUS 253
SSLOW   CYS   17  CB  CYS   36  SG   3.00      SG  CYS   36  CB   3.00  1BUS 254
SSLOW   CYS   17  SG  CYS   36  SG   2.00                               1BUS 255
SSLOW   CYS   25  CB  CYS   57  SG   3.00      SG  CYS   57  CB   3.00  1BUS 256
SSLOW   CYS   25  SG  CYS   57  SG   2.00                               1BUS 257
ANGLE   VAL    5 PHI   -160.00  -80.00        CHI1   150.00  210.00     1BUS 258
ANGLE   ASP    6 PHI   -160.00  -80.00                                  1BUS 259
ANGLE   CYS    7 PHI   -160.00  -80.00                                  1BUS 260
ANGLE   ALA    8 PHI    -90.00  -40.00                                  1BUS 261
ANGLE   GLU    9 PHI    -90.00  -40.00                                  1BUS 262
ANGLE   PHE   10 PHI   -160.00  -80.00                                  1BUS 263
ANGLE   LYS   11 PHI    -90.00  -40.00                                  1BUS 264
ANGLE   ASP   12 PHI    -90.00  -40.00                                  1BUS 265
ANGLE   VAL   15 CHI1   150.00  210.00                                  1BUS 266
ANGLE   TYR   16 PHI   -160.00  -80.00                                  1BUS 267
ANGLE   CYS   17 PHI   -160.00  -80.00                                  1BUS 268
ANGLE   ARG   19 PHI   -160.00  -80.00                                  1BUS 269
ANGLE   GLU   20 PHI    -90.00  -40.00                                  1BUS 270
ANGLE   SER   21 PHI   -160.00  -80.00                                  1BUS 271
ANGLE   HIS   24 PHI   -160.00  -80.00                                  1BUS 272
ANGLE   SER   27 PHI    -90.00  -40.00                                  1BUS 273
ANGLE   ASN   28 PHI   -160.00  -80.00                                  1BUS 274
ANGLE   GLU   30 PHI   -160.00  -80.00                                  1BUS 275
ANGLE   THR   31 PHI   -160.00  -80.00        CHI1   -90.00  -30.00     1BUS 276
ANGLE   TYR   32 PHI   -160.00  -80.00                                  1BUS 277
ANGLE   ASN   34 PHI    -90.00  -40.00                                  1BUS 278
ANGLE   LYS   35 PHI    -90.00  -40.00                                  1BUS 279
ANGLE   CYS   36 PHI    -90.00  -40.00                                  1BUS 280
ANGLE   ALA   37 PHI    -90.00  -40.00                                  1BUS 281
ANGLE   PHE   38 PHI    -90.00  -40.00                                  1BUS 282
ANGLE   CYS   39 PHI    -90.00  -40.00                                  1BUS 283
ANGLE   LYS   40 PHI    -90.00  -40.00                                  1BUS 284
ANGLE   ALA   41 PHI    -90.00  -40.00                                  1BUS 285
ANGLE   VAL   42 PHI    -90.00  -40.00        CHI1   150.00  210.00     1BUS 286
ANGLE   MET   43 PHI    -90.00  -40.00                                  1BUS 287
ANGLE   LYS   44 PHI    -90.00  -40.00                                  1BUS 288
ANGLE   ILE   49 PHI   -160.00  -80.00        CHI1   -90.00  -30.00     1BUS 289
ANGLE   HIS   53 PHI    -90.00  -40.00                                  1BUS 290
ANGLE   ARG   54 PHI    -90.00  -40.00                                  1BUS 291
ANGLE   LYS   56 PHI    -90.00  -40.00                                  1BUS 292
MASTER       91    0    0    0  133   20   35                           1BUS 293
END                                                                     1BUS 294
  Entry H atom name              Orig H atom name
  Start of MODEL            1
 Raw file had 237 H/Q atoms
    1    H    PCA   1           HN   PCA   1   0.710 -16.690  13.113
    2    HA   PCA   1           HA   PCA   1   2.298 -14.669  12.557
    3    QB   PCA   1           QB   PCA   1   3.908 -15.955  11.088
    4    QG   PCA   1           QG   PCA   1   4.534 -17.289  12.912
    5    H    GLY   2           HN   GLY   2   2.829 -14.366   9.840
    6    QA   GLY   2           QA   GLY   2   0.903 -14.764   8.280
    7    H    ALA   3           HN   ALA   3   2.716 -12.858   7.233
    8    HA   ALA   3           HA   ALA   3   2.110 -10.360   8.246
    9    QB   ALA   3           QB   ALA   3   3.406 -10.519   6.143
   10    H    GLN   4           HN   GLN   4   0.266  -9.185   8.226
   11    HA   GLN   4           HA   GLN   4  -1.755 -10.022   6.341
   12    QB   GLN   4           QB   GLN   4  -2.442  -8.464   8.450
   13    QG   GLN   4           QG   GLN   4  -2.524 -10.849   8.942
   14    H    VAL   5           HN   VAL   5   0.021  -8.628   4.846
   15    HA   VAL   5           HA   VAL   5  -1.043  -5.887   4.822
   16    HB   VAL   5           HB   VAL   5   1.252  -6.701   3.125
   17    QG1  VAL   5           QG1  VAL   5   0.731  -4.317   3.543
   18    QG2  VAL   5           QG2  VAL   5   2.075  -6.382   5.443
   19    QQG  VAL   5           QQG  VAL   5   1.530  -5.351   4.397
   20    H    ASP   6           HN   ASP   6  -2.798  -7.895   3.957
   21    HA   ASP   6           HA   ASP   6  -2.576  -8.076   1.127
   22    QB   ASP   6           QB   ASP   6  -4.778  -8.899   2.568
   23    H    CYS   7           HN   CYS   7  -4.260  -6.920  -0.335
   24    HA   CYS   7           HA   CYS   7  -5.602  -4.792   1.088
   25    QB   CYS   7           QB   CYS   7  -4.212  -3.379  -0.192
   26    H    ALA   8           HN   ALA   8  -6.201  -7.271  -0.668
   27    HA   ALA   8           HA   ALA   8  -7.874  -6.083  -2.746
   28    QB   ALA   8           QB   ALA   8  -7.396  -8.505  -2.787
   29    H    GLU   9           HN   GLU   9  -8.073  -8.078   0.255
   30    HA   GLU   9           HA   GLU   9 -10.845  -8.305   0.260
   31    QB   GLU   9           QB   GLU   9  -9.469  -8.900   2.478
   32    QG   GLU   9           QG   GLU   9 -10.113 -10.792   1.173
   33    H    PHE  10           HN   PHE  10  -9.056  -5.479   0.890
   34    HA   PHE  10           HA   PHE  10 -11.252  -4.549   2.624
   35    HZ   PHE  10           HZ   PHE  10  -4.893  -1.108   1.760
   36    QB   PHE  10           QB   PHE  10  -9.305  -4.142   3.815
   37    QB   PHE  10           QB   PHE  10  -9.305  -4.142   3.815
   38    H    LYS  11           HN   LYS  11 -10.763  -4.517  -0.391
   39    HA   LYS  11           HA   LYS  11 -10.099  -1.899  -1.070
   40    QB   LYS  11           QB   LYS  11 -11.432  -3.286  -2.897
   41    QG   LYS  11           QG   LYS  11  -9.084  -3.972  -2.360
   42    QD   LYS  11           QD   LYS  11  -9.862  -4.810  -4.514
   43    QE   LYS  11           QE   LYS  11  -8.327  -3.571  -5.617
   44    H    ASP  12           HN   ASP  12 -13.359  -3.424  -1.446
   45    HA   ASP  12           HA   ASP  12 -14.576  -0.851  -1.076
   46    QB   ASP  12           QB   ASP  12 -16.195  -2.799  -1.716
   47    HA   PRO  13           HA   PRO  13 -16.682  -0.464  -0.883
   48    QB   PRO  13           QB   PRO  13 -18.835  -0.592   0.060
   49    QG   PRO  13           QG   PRO  13 -18.868  -1.355   2.271
   50    QD   PRO  13           QD   PRO  13 -16.696  -1.960   2.759
   51    H    LYS  14           HN   LYS  14 -15.736   1.507  -1.104
   52    HA   LYS  14           HA   LYS  14 -14.840   3.440  -0.585
   53    QB   LYS  14           QB   LYS  14 -16.606   4.740  -0.014
   54    QG   LYS  14           QG   LYS  14 -18.320   3.060   0.389
   55    QD   LYS  14           QD   LYS  14 -18.801   4.995   1.777
   56    QE   LYS  14           QE   LYS  14 -18.205   3.125   3.294
   57    H    VAL  15           HN   VAL  15 -13.257   1.978   0.541
   58    HA   VAL  15           HA   VAL  15 -13.114   2.519   3.460
   59    HB   VAL  15           HB   VAL  15 -12.185   0.325   1.727
   60    QG1  VAL  15           QG1  VAL  15 -11.204   0.267   3.958
   61    QG2  VAL  15           QG2  VAL  15 -14.190  -0.030   3.148
   62    QQG  VAL  15           QQG  VAL  15 -12.678   0.018   3.524
   63    OH   TYR  16           OH   TYR  16  -8.596  -1.038  -3.526
   64    H    TYR  16           HN   TYR  16 -10.573   1.495   1.501
   65    HA   TYR  16           HA   TYR  16  -8.733   3.312   2.764
   66    QB   TYR  16           QB   TYR  16  -7.929   1.242   2.043
   67    QB   TYR  16           QB   TYR  16  -7.929   1.242   2.043
   68    H    CYS  17           HN   CYS  17  -9.271   5.491   1.680
   69    HA   CYS  17           HA   CYS  17  -7.250   5.783  -0.366
   70    QB   CYS  17           QB   CYS  17  -9.710   5.977  -1.351
   71    H    THR  18           HN   THR  18  -7.354   8.122  -1.320
   72    HA   THR  18           HA   THR  18  -6.784  10.141  -0.973
   73    HB   THR  18           HB   THR  18  -8.783  11.387   0.394
   74    QG2  THR  18           QG2  THR  18  -8.947  11.197  -2.092
   75    NH1  ARG  19           NH1  ARG  19  -4.908  13.928   2.066
   76    NH2  ARG  19           NH2  ARG  19  -6.666  14.382   0.640
   77    H    ARG  19           HN   ARG  19  -8.363  10.023   2.283
   78    HA   ARG  19           HA   ARG  19  -6.110  11.421   3.230
   79    QB   ARG  19           QB   ARG  19  -8.196  10.694   4.896
   80    QG   ARG  19           QG   ARG  19  -7.772  12.941   5.163
   81    QD   ARG  19           QD   ARG  19  -8.597  13.123   2.863
   82    H    GLU  20           HN   GLU  20  -4.326  10.286   3.019
   83    HA   GLU  20           HA   GLU  20  -3.890   7.644   3.419
   84    QB   GLU  20           QB   GLU  20  -1.777   9.186   3.859
   85    QG   GLU  20           QG   GLU  20  -2.149   8.812   1.493
   86    H    SER  21           HN   SER  21  -3.708   6.279   5.191
   87    HA   SER  21           HA   SER  21  -3.418   7.643   7.740
   88    QB   SER  21           QB   SER  21  -4.544   5.075   7.528
   89    H    ASN  22           HN   ASN  22  -1.360   7.034   6.120
   90    HA   ASN  22           HA   ASN  22   0.360   5.940   8.053
   91    QB   ASN  22           QB   ASN  22   0.350   3.779   7.166
   92    HA   PRO  23           HA   PRO  23   2.772   7.393   4.346
   93    QB   PRO  23           QB   PRO  23   4.570   8.498   5.708
   94    QG   PRO  23           QG   PRO  23   3.244   9.337   7.448
   95    QD   PRO  23           QD   PRO  23   2.725   7.028   8.332
   96    H    HIS  24           HN   HIS  24   2.936   5.226   3.629
   97    HA   HIS  24           HA   HIS  24   5.139   3.852   5.003
   98    HD1  HIS  24           HD1  HIS  24   2.390   2.970   1.917
   99    HD2  HIS  24           HD2  HIS  24   0.772   2.075   5.662
  100    HE1  HIS  24           HE1  HIS  24   0.091   1.939   1.501
  101    QB   HIS  24           QB   HIS  24   3.874   2.067   4.779
  102    H    CYS  25           HN   CYS  25   6.778   2.846   3.919
  103    HA   CYS  25           HA   CYS  25   6.867   3.848   1.089
  104    QB   CYS  25           QB   CYS  25   8.795   4.401   2.755
  105    H    GLY  26           HN   GLY  26   6.997   2.600  -0.511
  106    QA   GLY  26           QA   GLY  26   7.372   0.532  -1.243
  107    H    SER  27           HN   SER  27   8.681  -1.242  -2.299
  108    HA   SER  27           HA   SER  27  10.752  -1.872  -0.703
  109    QB   SER  27           QB   SER  27  10.815  -3.278  -2.557
  110    H    ASN  28           HN   ASN  28  11.521  -0.323  -3.867
  111    HA   ASN  28           HA   ASN  28  13.294   1.450  -2.464
  112    QB   ASN  28           QB   ASN  28  14.977   0.490  -3.968
  113    H    GLY  29           HN   GLY  29  10.630   1.465  -3.664
  114    QA   GLY  29           QA   GLY  29  10.609   2.402  -6.035
  115    H    GLU  30           HN   GLU  30   8.874   2.939  -3.523
  116    HA   GLU  30           HA   GLU  30   8.761   5.792  -4.029
  117    QB   GLU  30           QB   GLU  30   6.633   5.495  -4.898
  118    QG   GLU  30           QG   GLU  30   7.011   3.017  -5.125
  119    H    THR  31           HN   THR  31   7.583   7.169  -2.681
  120    HA   THR  31           HA   THR  31   6.873   5.939  -0.111
  121    HB   THR  31           HB   THR  31   7.311   8.907  -0.525
  122    QG2  THR  31           QG2  THR  31   7.676   7.966   1.734
  123    OH   TYR  32           OH   TYR  32   4.474   1.344  -4.013
  124    H    TYR  32           HN   TYR  32   4.819   5.701   0.323
  125    HA   TYR  32           HA   TYR  32   3.064   7.861  -0.384
  126    QB   TYR  32           QB   TYR  32   2.135   6.457  -1.967
  127    QB   TYR  32           QB   TYR  32   2.135   6.457  -1.967
  128    H    GLY  33           HN   GLY  33   0.814   5.534   0.022
  129    QA   GLY  33           QA   GLY  33   1.155   5.006   2.535
  130    H    ASN  34           HN   ASN  34  -1.178   6.398   0.786
  131    HA   ASN  34           HA   ASN  34  -3.066   5.612   2.644
  132    QB   ASN  34           QB   ASN  34  -4.301   6.915   1.200
  133    H    LYS  35           HN   LYS  35  -4.145   3.748   2.602
  134    HA   LYS  35           HA   LYS  35  -3.160   1.423   1.605
  135    QB   LYS  35           QB   LYS  35  -5.646   1.055   1.919
  136    QG   LYS  35           QG   LYS  35  -4.849   1.445   4.159
  137    QD   LYS  35           QD   LYS  35  -6.683   3.040   3.567
  138    QE   LYS  35           QE   LYS  35  -6.482   2.603   5.975
  139    H    CYS  36           HN   CYS  36  -5.563   3.524  -0.086
  140    HA   CYS  36           HA   CYS  36  -5.786   1.621  -2.173
  141    QB   CYS  36           QB   CYS  36  -7.170   3.191  -2.878
  142    H    ALA  37           HN   ALA  37  -3.782   4.652  -1.858
  143    HA   ALA  37           HA   ALA  37  -2.638   4.578  -4.357
  144    QB   ALA  37           QB   ALA  37  -1.355   5.810  -2.666
  145    H    PHE  38           HN   PHE  38  -1.387   2.886  -1.388
  146    HA   PHE  38           HA   PHE  38   0.692   1.707  -2.857
  147    HZ   PHE  38           HZ   PHE  38   5.024  -1.513  -0.914
  148    QB   PHE  38           QB   PHE  38  -0.134   1.069  -0.344
  149    QB   PHE  38           QB   PHE  38  -0.134   1.069  -0.344
  150    H    CYS  39           HN   CYS  39  -2.524   0.161  -2.052
  151    HA   CYS  39           HA   CYS  39  -1.696  -2.228  -3.282
  152    QB   CYS  39           QB   CYS  39  -4.223  -1.760  -2.555
  153    H    LYS  40           HN   LYS  40  -3.427   0.650  -4.590
  154    HA   LYS  40           HA   LYS  40  -3.923  -0.276  -7.121
  155    QB   LYS  40           QB   LYS  40  -4.418   1.975  -6.230
  156    QG   LYS  40           QG   LYS  40  -3.147   2.398  -8.343
  157    QD   LYS  40           QD   LYS  40  -4.479   4.308  -7.557
  158    QE   LYS  40           QE   LYS  40  -2.112   4.850  -8.120
  159    H    ALA  41           HN   ALA  41  -0.938   1.366  -5.861
  160    HA   ALA  41           HA   ALA  41   0.225   1.410  -8.469
  161    QB   ALA  41           QB   ALA  41   1.532   2.316  -6.595
  162    H    VAL  42           HN   VAL  42   0.993  -0.559  -5.496
  163    HA   VAL  42           HA   VAL  42   2.831  -2.201  -6.574
  164    HB   VAL  42           HB   VAL  42   0.731  -2.560  -4.456
  165    QG1  VAL  42           QG1  VAL  42   1.852  -4.706  -4.819
  166    QG2  VAL  42           QG2  VAL  42   3.059  -2.007  -3.846
  167    QQG  VAL  42           QQG  VAL  42   2.447  -3.356  -4.320
  168    H    MET  43           HN   MET  43  -0.726  -2.382  -7.042
  169    HA   MET  43           HA   MET  43  -0.747  -4.945  -8.038
  170    QB   MET  43           QB   MET  43  -2.545  -2.932  -8.681
  171    QG   MET  43           QG   MET  43  -3.798  -4.711  -7.913
  172    QE   MET  43           QE   MET  43  -3.951  -5.524 -11.192
  173    H    LYS  44           HN   LYS  44  -0.716  -1.814  -9.890
  174    HA   LYS  44           HA   LYS  44   0.389  -3.144 -12.217
  175    QB   LYS  44           QB   LYS  44  -0.380  -0.544 -12.188
  176    QG   LYS  44           QG   LYS  44  -1.679  -2.258 -13.359
  177    QD   LYS  44           QD   LYS  44  -0.700  -1.584 -15.339
  178    QE   LYS  44           QE   LYS  44  -0.525   0.688 -15.155
  179    H    SER  45           HN   SER  45   2.259  -3.412 -10.161
  180    HA   SER  45           HA   SER  45   4.020  -1.131 -10.278
  181    QB   SER  45           QB   SER  45   4.315  -2.257  -8.292
  182    H    GLY  46           HN   GLY  46   3.864  -4.684 -11.002
  183    QA   GLY  46           QA   GLY  46   5.633  -4.778 -12.861
  184    H    GLY  47           HN   GLY  47   5.629  -5.646  -9.847
  185    QA   GLY  47           QA   GLY  47   5.506  -8.122  -9.725
  186    H    LYS  48           HN   LYS  48   7.384  -5.729  -8.894
  187    HA   LYS  48           HA   LYS  48   9.308  -7.492  -7.614
  188    QB   LYS  48           QB   LYS  48  10.506  -7.069  -9.506
  189    QG   LYS  48           QG   LYS  48  11.028  -4.756  -9.460
  190    QD   LYS  48           QD   LYS  48   9.533  -4.982 -11.411
  191    QE   LYS  48           QE   LYS  48   9.453  -2.710 -10.605
  192    H    ILE  49           HN   ILE  49   7.213  -5.342  -6.932
  193    HA   ILE  49           HA   ILE  49   9.083  -3.483  -5.599
  194    HB   ILE  49           HB   ILE  49   6.256  -2.979  -6.523
  195    QG1  ILE  49           QG1  ILE  49   8.265  -2.564  -7.978
  196    QG2  ILE  49           QG2  ILE  49   7.052  -1.265  -5.021
  197    QD1  ILE  49           QD1  ILE  49   7.543  -0.357  -7.710
  198    H    ASN  50           HN   ASN  50   9.473  -4.904  -3.794
  199    HA   ASN  50           HA   ASN  50   7.200  -5.952  -2.418
  200    QB   ASN  50           QB   ASN  50   9.851  -6.195  -1.650
  201    H    LEU  51           HN   LEU  51   8.018  -5.389   0.348
  202    HA   LEU  51           HA   LEU  51   8.187  -2.460   0.309
  203    HG   LEU  51           HG   LEU  51   5.469  -4.877   1.862
  204    QB   LEU  51           QB   LEU  51   6.152  -2.478   1.002
  205    QD1  LEU  51           QD1  LEU  51   6.205  -4.016   4.009
  206    QD2  LEU  51           QD2  LEU  51   3.809  -3.140   2.252
  207    QQD  LEU  51           QQD  LEU  51   5.127  -3.420   3.045
  208    H    LYS  52           HN   LYS  52   8.870  -1.295   1.910
  209    HA   LYS  52           HA   LYS  52   9.872  -2.542   4.321
  210    QB   LYS  52           QB   LYS  52  11.781  -1.053   3.254
  211    QG   LYS  52           QG   LYS  52  12.219  -2.950   1.996
  212    QD   LYS  52           QD   LYS  52  11.932  -3.936   4.266
  213    QE   LYS  52           QE   LYS  52  12.156  -5.585   2.411
  214    H    HIS  53           HN   HIS  53   7.432  -1.524   3.801
  215    HA   HIS  53           HA   HIS  53   7.049   0.983   3.602
  216    HD1  HIS  53           HD1  HIS  53   6.507  -0.058   1.636
  217    HD2  HIS  53           HD2  HIS  53   2.632  -0.365   2.874
  218    HE1  HIS  53           HE1  HIS  53   5.426   2.154   0.826
  219    QB   HIS  53           QB   HIS  53   5.235  -0.703   4.815
  220    NH1  ARG  54           NH1  ARG  54  14.168   1.802   7.479
  221    NH2  ARG  54           NH2  ARG  54  12.100   1.295   6.566
  222    H    ARG  54           HN   ARG  54   8.560   0.016   6.356
  223    HA   ARG  54           HA   ARG  54   7.054   1.859   7.934
  224    QB   ARG  54           QB   ARG  54   8.463   0.777   9.493
  225    QG   ARG  54           QG   ARG  54  10.238  -0.108   8.080
  226    QD   ARG  54           QD   ARG  54  11.076   1.408   9.890
  227    H    GLY  55           HN   GLY  55   7.125   3.989   7.980
  228    QA   GLY  55           QA   GLY  55   8.666   5.789   7.896
  229    H    LYS  56           HN   LYS  56  10.941   6.147   6.593
  230    HA   LYS  56           HA   LYS  56  10.174   6.422   3.871
  231    QB   LYS  56           QB   LYS  56  12.778   6.482   4.310
  232    QG   LYS  56           QG   LYS  56  11.841   8.340   5.543
  233    QD   LYS  56           QD   LYS  56  12.455   9.665   3.770
  234    QE   LYS  56           QE   LYS  56  10.905   8.197   2.467
  235    H    CYS  57           HN   CYS  57  11.629   5.168   2.195
  236    HA   CYS  57           HA   CYS  57  10.546   2.598   2.156
  237    QB   CYS  57           QB   CYS  57  12.459   3.151   0.391
   
  Start of MODEL            2
 Raw file had 237 H/Q atoms
    1    H    PCA   1           HN   PCA   1   1.497 -16.809 -10.848
    2    HA   PCA   1           HA   PCA   1  -0.224 -16.453 -12.568
    3    QB   PCA   1           QB   PCA   1  -2.281 -15.859 -11.434
    4    QG   PCA   1           QG   PCA   1  -1.947 -16.355  -9.189
    5    H    GLY   2           HN   GLY   2   0.423 -14.175  -9.960
    6    QA   GLY   2           QA   GLY   2   1.048 -12.173 -11.529
    7    H    ALA   3           HN   ALA   3  -0.512 -12.722  -8.880
    8    HA   ALA   3           HA   ALA   3  -0.474 -12.049  -6.810
    9    QB   ALA   3           QB   ALA   3   1.958 -11.912  -6.545
   10    H    GLN   4           HN   GLN   4   1.836  -9.448  -7.823
   11    HA   GLN   4           HA   GLN   4   1.591  -7.360  -8.190
   12    QB   GLN   4           QB   GLN   4  -1.110  -7.451  -8.517
   13    QG   GLN   4           QG   GLN   4   0.324  -6.209 -10.045
   14    H    VAL   5           HN   VAL   5   0.477  -8.803  -5.334
   15    HA   VAL   5           HA   VAL   5   0.606  -6.179  -4.066
   16    HB   VAL   5           HB   VAL   5  -1.668  -8.124  -3.610
   17    QG1  VAL   5           QG1  VAL   5  -1.434  -6.466  -1.830
   18    QG2  VAL   5           QG2  VAL   5  -2.243  -6.067  -4.807
   19    QQG  VAL   5           QQG  VAL   5  -1.761  -6.238  -3.337
   20    H    ASP   6           HN   ASP   6   2.608  -6.575  -3.187
   21    HA   ASP   6           HA   ASP   6   2.542  -8.418  -0.981
   22    QB   ASP   6           QB   ASP   6   4.355  -9.474  -2.043
   23    H    CYS   7           HN   CYS   7   5.207  -8.125  -0.121
   24    HA   CYS   7           HA   CYS   7   5.425  -5.195   0.065
   25    QB   CYS   7           QB   CYS   7   6.064  -6.856   2.105
   26    H    ALA   8           HN   ALA   8   6.285  -6.288  -2.253
   27    HA   ALA   8           HA   ALA   8   9.111  -6.989  -1.988
   28    QB   ALA   8           QB   ALA   8   8.004  -7.302  -4.202
   29    H    GLU   9           HN   GLU   9   7.057  -4.192  -2.585
   30    HA   GLU   9           HA   GLU   9   9.077  -2.652  -3.740
   31    QB   GLU   9           QB   GLU   9   7.141  -1.407  -3.569
   32    QG   GLU   9           QG   GLU   9   6.602  -1.189  -1.240
   33    H    PHE  10           HN   PHE  10   8.620  -3.861  -0.502
   34    HA   PHE  10           HA   PHE  10  10.476  -1.835   0.478
   35    HZ   PHE  10           HZ   PHE  10   6.280   1.824   0.798
   36    QB   PHE  10           QB   PHE  10   8.949  -3.105   2.322
   37    QB   PHE  10           QB   PHE  10   8.949  -3.105   2.322
   38    H    LYS  11           HN   LYS  11  11.546  -3.757  -1.133
   39    HA   LYS  11           HA   LYS  11  12.843  -5.787   0.457
   40    QB   LYS  11           QB   LYS  11  12.958  -6.440  -1.666
   41    QG   LYS  11           QG   LYS  11  13.223  -4.276  -2.871
   42    QD   LYS  11           QD   LYS  11  12.601  -6.304  -4.189
   43    QE   LYS  11           QE   LYS  11  12.408  -4.925  -5.948
   44    H    ASP  12           HN   ASP  12  13.374  -3.129   1.371
   45    HA   ASP  12           HA   ASP  12  15.077  -1.474   0.312
   46    QB   ASP  12           QB   ASP  12  15.425  -1.879   2.926
   47    HA   PRO  13           HA   PRO  13  16.465  -0.150   1.136
   48    QB   PRO  13           QB   PRO  13  18.591   0.588   1.782
   49    QG   PRO  13           QG   PRO  13  20.325  -0.876   1.249
   50    QD   PRO  13           QD   PRO  13  19.311  -2.795   0.469
   51    H    LYS  14           HN   LYS  14  15.680   1.175  -0.290
   52    HA   LYS  14           HA   LYS  14  16.988   2.331  -2.347
   53    QB   LYS  14           QB   LYS  14  16.646   0.134  -3.486
   54    QG   LYS  14           QG   LYS  14  14.873   0.939  -4.790
   55    QD   LYS  14           QD   LYS  14  16.678   2.571  -5.298
   56    QE   LYS  14           QE   LYS  14  14.964   4.078  -5.551
   57    H    VAL  15           HN   VAL  15  13.929   0.850  -1.198
   58    HA   VAL  15           HA   VAL  15  12.488   3.143  -2.305
   59    HB   VAL  15           HB   VAL  15  11.446   0.490  -1.342
   60    QG1  VAL  15           QG1  VAL  15   9.782   2.032  -2.282
   61    QG2  VAL  15           QG2  VAL  15  12.081   0.484  -3.718
   62    QQG  VAL  15           QQG  VAL  15  10.913   1.236  -3.006
   63    OH   TYR  16           OH   TYR  16  12.218  10.113   4.946
   64    H    TYR  16           HN   TYR  16  12.814   4.723  -0.732
   65    HA   TYR  16           HA   TYR  16  11.912   4.039   1.984
   66    QB   TYR  16           QB   TYR  16  13.825   5.660   1.218
   67    QB   TYR  16           QB   TYR  16  13.825   5.660   1.218
   68    H    CYS  17           HN   CYS  17  10.520   5.756   3.081
   69    HA   CYS  17           HA   CYS  17   8.346   6.293   1.310
   70    QB   CYS  17           QB   CYS  17   7.823   7.098   3.708
   71    H    THR  18           HN   THR  18   8.152   8.103   0.069
   72    HA   THR  18           HA   THR  18   9.457  10.549   1.079
   73    HB   THR  18           HB   THR  18   9.468   9.329  -1.717
   74    QG2  THR  18           QG2  THR  18  10.015  11.766  -1.700
   75    NH1  ARG  19           NH1  ARG  19   2.628  14.481   1.015
   76    NH2  ARG  19           NH2  ARG  19   2.541  13.112  -0.861
   77    H    ARG  19           HN   ARG  19   7.502  10.087  -1.907
   78    HA   ARG  19           HA   ARG  19   5.472  11.714  -0.645
   79    QB   ARG  19           QB   ARG  19   6.739  12.358  -2.977
   80    QG   ARG  19           QG   ARG  19   4.949  13.837  -2.905
   81    QD   ARG  19           QD   ARG  19   5.968  14.310  -0.697
   82    H    GLU  20           HN   GLU  20   3.914  11.613  -3.241
   83    HA   GLU  20           HA   GLU  20   2.385   9.476  -2.810
   84    QB   GLU  20           QB   GLU  20   2.351  10.498  -5.296
   85    QG   GLU  20           QG   GLU  20   0.640  11.200  -3.721
   86    H    SER  21           HN   SER  21   2.285   7.309  -3.381
   87    HA   SER  21           HA   SER  21   4.130   6.440  -5.418
   88    QB   SER  21           QB   SER  21   4.162   4.613  -3.480
   89    H    ASN  22           HN   ASN  22   1.761   7.155  -6.001
   90    HA   ASN  22           HA   ASN  22   0.130   6.564  -7.196
   91    QB   ASN  22           QB   ASN  22   1.136   4.370  -7.617
   92    HA   PRO  23           HA   PRO  23  -2.727   5.807  -3.722
   93    QB   PRO  23           QB   PRO  23  -4.493   7.232  -4.599
   94    QG   PRO  23           QG   PRO  23  -3.623   8.392  -6.383
   95    QD   PRO  23           QD   PRO  23  -2.749   6.356  -7.628
   96    H    HIS  24           HN   HIS  24  -3.784   4.043  -3.058
   97    HA   HIS  24           HA   HIS  24  -5.349   2.547  -4.997
   98    HD1  HIS  24           HD1  HIS  24  -2.986   1.580  -1.540
   99    HD2  HIS  24           HD2  HIS  24  -0.582   1.023  -4.838
  100    HE1  HIS  24           HE1  HIS  24  -0.968   3.112  -1.155
  101    QB   HIS  24           QB   HIS  24  -3.755   0.892  -4.765
  102    H    CYS  25           HN   CYS  25  -7.057   1.380  -3.908
  103    HA   CYS  25           HA   CYS  25  -7.330   2.235  -1.167
  104    QB   CYS  25           QB   CYS  25  -9.328   0.779  -2.152
  105    H    GLY  26           HN   GLY  26  -7.522   0.790   0.630
  106    QA   GLY  26           QA   GLY  26  -6.064  -1.456   0.605
  107    H    SER  27           HN   SER  27  -8.697  -0.370   1.669
  108    HA   SER  27           HA   SER  27  -8.658  -0.470   4.553
  109    QB   SER  27           QB   SER  27 -10.138   0.780   2.750
  110    H    ASN  28           HN   ASN  28 -11.261  -0.609   5.028
  111    HA   ASN  28           HA   ASN  28 -12.291  -3.097   4.111
  112    QB   ASN  28           QB   ASN  28 -13.967  -1.791   5.695
  113    H    GLY  29           HN   GLY  29 -12.464   0.315   3.296
  114    QA   GLY  29           QA   GLY  29 -14.178   0.259   1.321
  115    H    GLU  30           HN   GLU  30 -11.313   1.052   1.317
  116    HA   GLU  30           HA   GLU  30 -11.785   3.842   0.978
  117    QB   GLU  30           QB   GLU  30 -10.461   3.462   3.319
  118    QG   GLU  30           QG   GLU  30 -12.321   5.067   2.793
  119    H    THR  31           HN   THR  31 -10.036   5.239   0.559
  120    HA   THR  31           HA   THR  31  -7.962   4.100  -1.075
  121    HB   THR  31           HB   THR  31  -8.658   6.921  -0.226
  122    QG2  THR  31           QG2  THR  31  -7.058   6.652  -2.112
  123    OH   TYR  32           OH   TYR  32  -4.383   2.247   6.832
  124    H    TYR  32           HN   TYR  32  -5.856   3.927  -0.787
  125    HA   TYR  32           HA   TYR  32  -4.815   5.017   1.721
  126    QB   TYR  32           QB   TYR  32  -4.091   2.494   0.786
  127    QB   TYR  32           QB   TYR  32  -4.091   2.494   0.786
  128    H    GLY  33           HN   GLY  33  -2.849   6.048   1.620
  129    QA   GLY  33           QA   GLY  33  -1.669   7.226   0.097
  130    H    ASN  34           HN   ASN  34   0.792   6.156   0.325
  131    HA   ASN  34           HA   ASN  34   1.378   5.271  -2.349
  132    QB   ASN  34           QB   ASN  34   3.369   5.478  -0.823
  133    H    LYS  35           HN   LYS  35   3.231   3.539  -1.997
  134    HA   LYS  35           HA   LYS  35   2.079   1.163  -0.944
  135    QB   LYS  35           QB   LYS  35   3.740   0.770  -2.444
  136    QG   LYS  35           QG   LYS  35   5.841   1.000  -1.434
  137    QD   LYS  35           QD   LYS  35   5.557   3.152  -2.600
  138    QE   LYS  35           QE   LYS  35   7.015   3.191  -0.572
  139    H    CYS  36           HN   CYS  36   4.202   3.656   0.360
  140    HA   CYS  36           HA   CYS  36   5.282   2.123   2.494
  141    QB   CYS  36           QB   CYS  36   5.188   4.818   2.640
  142    H    ALA  37           HN   ALA  37   2.672   4.647   2.724
  143    HA   ALA  37           HA   ALA  37   1.773   3.822   5.180
  144    QB   ALA  37           QB   ALA  37   0.315   5.297   3.838
  145    H    PHE  38           HN   PHE  38   1.017   2.437   1.954
  146    HA   PHE  38           HA   PHE  38  -1.159   0.882   2.721
  147    HZ   PHE  38           HZ   PHE  38  -4.281  -1.643  -1.414
  148    QB   PHE  38           QB   PHE  38   0.555   0.792   0.578
  149    QB   PHE  38           QB   PHE  38   0.555   0.792   0.578
  150    H    CYS  39           HN   CYS  39   2.177  -0.370   1.993
  151    HA   CYS  39           HA   CYS  39   1.445  -2.839   3.185
  152    QB   CYS  39           QB   CYS  39   3.689  -2.430   1.856
  153    H    LYS  40           HN   LYS  40   2.860   0.131   4.435
  154    HA   LYS  40           HA   LYS  40   4.078  -1.092   6.688
  155    QB   LYS  40           QB   LYS  40   3.839   1.520   6.224
  156    QG   LYS  40           QG   LYS  40   4.491   0.840   8.493
  157    QD   LYS  40           QD   LYS  40   6.556   1.608   7.576
  158    QE   LYS  40           QE   LYS  40   6.098   3.840   7.687
  159    H    ALA  41           HN   ALA  41   0.850   0.420   6.049
  160    HA   ALA  41           HA   ALA  41  -0.081   0.030   8.672
  161    QB   ALA  41           QB   ALA  41  -1.776   0.581   6.948
  162    H    VAL  42           HN   VAL  42  -0.460  -2.008   5.684
  163    HA   VAL  42           HA   VAL  42  -1.799  -4.081   6.867
  164    HB   VAL  42           HB   VAL  42   0.202  -4.089   4.603
  165    QG1  VAL  42           QG1  VAL  42  -0.553  -6.357   5.096
  166    QG2  VAL  42           QG2  VAL  42  -2.169  -3.921   4.045
  167    QQG  VAL  42           QQG  VAL  42  -1.418  -5.118   4.714
  168    H    MET  43           HN   MET  43   1.715  -3.367   7.085
  169    HA   MET  43           HA   MET  43   2.440  -5.828   8.120
  170    QB   MET  43           QB   MET  43   3.812  -3.557   8.122
  171    QG   MET  43           QG   MET  43   4.902  -4.368  10.017
  172    QE   MET  43           QE   MET  43   5.199  -6.088   6.891
  173    H    LYS  44           HN   LYS  44   2.143  -2.860  10.197
  174    HA   LYS  44           HA   LYS  44   1.228  -4.515  12.398
  175    QB   LYS  44           QB   LYS  44   2.201  -1.991  12.421
  176    QG   LYS  44           QG   LYS  44   1.803  -3.528  14.352
  177    QD   LYS  44           QD   LYS  44   3.105  -1.549  14.989
  178    QE   LYS  44           QE   LYS  44   1.233  -1.741  16.530
  179    H    SER  45           HN   SER  45  -0.725  -4.651  10.410
  180    HA   SER  45           HA   SER  45  -2.488  -2.466  10.419
  181    QB   SER  45           QB   SER  45  -2.499  -4.421   8.879
  182    H    GLY  46           HN   GLY  46  -3.206  -5.905  11.367
  183    QA   GLY  46           QA   GLY  46  -4.553  -5.420  13.528
  184    H    GLY  47           HN   GLY  47  -5.073  -6.436  10.610
  185    QA   GLY  47           QA   GLY  47  -5.842  -8.884  11.062
  186    H    LYS  48           HN   LYS  48  -6.752  -6.349   9.406
  187    HA   LYS  48           HA   LYS  48  -6.338  -7.401   6.828
  188    QB   LYS  48           QB   LYS  48  -8.252  -8.573   6.962
  189    QG   LYS  48           QG   LYS  48 -10.196  -7.411   7.438
  190    QD   LYS  48           QD   LYS  48  -9.231  -7.315   9.709
  191    QE   LYS  48           QE   LYS  48 -10.970  -5.627   9.350
  192    H    ILE  49           HN   ILE  49  -6.157  -5.779   5.453
  193    HA   ILE  49           HA   ILE  49  -7.952  -3.517   5.864
  194    HB   ILE  49           HB   ILE  49  -5.147  -2.875   5.083
  195    QG1  ILE  49           QG1  ILE  49  -5.470  -3.917   7.381
  196    QG2  ILE  49           QG2  ILE  49  -6.466  -1.030   6.053
  197    QD1  ILE  49           QD1  ILE  49  -4.790  -1.813   8.077
  198    H    ASN  50           HN   ASN  50  -9.202  -3.754   3.924
  199    HA   ASN  50           HA   ASN  50  -7.834  -5.171   1.816
  200    QB   ASN  50           QB   ASN  50 -10.452  -4.967   1.469
  201    H    LEU  51           HN   LEU  51  -7.735  -5.043  -0.290
  202    HA   LEU  51           HA   LEU  51  -7.456  -2.550  -1.536
  203    HG   LEU  51           HG   LEU  51  -5.283  -5.476  -2.758
  204    QB   LEU  51           QB   LEU  51  -7.417  -4.768  -3.011
  205    QD1  LEU  51           QD1  LEU  51  -4.761  -3.265  -3.637
  206    QD2  LEU  51           QD2  LEU  51  -4.992  -4.240  -0.655
  207    QQD  LEU  51           QQD  LEU  51  -4.861  -3.754  -2.145
  208    H    LYS  52           HN   LYS  52  -9.217  -1.300  -2.076
  209    HA   LYS  52           HA   LYS  52 -11.666  -2.778  -2.710
  210    QB   LYS  52           QB   LYS  52 -11.447  -0.767  -1.093
  211    QG   LYS  52           QG   LYS  52 -13.342   0.002  -2.359
  212    QD   LYS  52           QD   LYS  52 -14.764  -1.701  -1.869
  213    QE   LYS  52           QE   LYS  52 -13.166  -2.532  -0.198
  214    H    HIS  53           HN   HIS  53 -11.046   0.609  -3.574
  215    HA   HIS  53           HA   HIS  53 -11.394  -0.046  -6.362
  216    HD1  HIS  53           HD1  HIS  53 -13.842   3.781  -5.569
  217    HD2  HIS  53           HD2  HIS  53 -13.503  -0.365  -5.155
  218    HE1  HIS  53           HE1  HIS  53 -15.959   3.025  -4.366
  219    QB   HIS  53           QB   HIS  53 -11.356   2.506  -5.713
  220    NH1  ARG  54           NH1  ARG  54  -5.989  -3.441  -6.752
  221    NH2  ARG  54           NH2  ARG  54  -6.915  -1.492  -5.916
  222    H    ARG  54           HN   ARG  54  -9.965   0.823  -8.029
  223    HA   ARG  54           HA   ARG  54  -7.241   0.683  -7.183
  224    QB   ARG  54           QB   ARG  54  -8.273   0.400  -9.698
  225    QG   ARG  54           QG   ARG  54  -5.876   0.525  -9.791
  226    QD   ARG  54           QD   ARG  54  -6.175  -1.846  -9.582
  227    H    GLY  55           HN   GLY  55  -7.549   2.879  -6.022
  228    QA   GLY  55           QA   GLY  55  -6.897   5.032  -7.252
  229    H    LYS  56           HN   LYS  56  -8.802   6.836  -7.273
  230    HA   LYS  56           HA   LYS  56  -9.322   7.392  -4.589
  231    QB   LYS  56           QB   LYS  56 -10.943   8.388  -6.529
  232    QG   LYS  56           QG   LYS  56  -9.353  10.021  -6.109
  233    QD   LYS  56           QD   LYS  56 -10.325   9.797  -3.824
  234    QE   LYS  56           QE   LYS  56  -7.997  10.693  -4.054
  235    H    CYS  57           HN   CYS  57 -11.150   6.873  -3.245
  236    HA   CYS  57           HA   CYS  57 -12.536   4.472  -4.192
  237    QB   CYS  57           QB   CYS  57 -12.233   5.001  -1.556
   
  Start of MODEL            3
 Raw file had 237 H/Q atoms
    1    H    PCA   1           HN   PCA   1  -1.421  16.347 -11.859
    2    HA   PCA   1           HA   PCA   1   0.725  15.467 -11.181
    3    QB   PCA   1           QB   PCA   1   0.426  14.260  -9.138
    4    QG   PCA   1           QG   PCA   1  -1.816  14.448  -8.517
    5    H    GLY   2           HN   GLY   2  -1.489  12.734 -10.799
    6    QA   GLY   2           QA   GLY   2  -1.417  11.477 -12.867
    7    H    ALA   3           HN   ALA   3   0.301  11.247 -10.224
    8    HA   ALA   3           HA   ALA   3   1.255   8.646 -10.661
    9    QB   ALA   3           QB   ALA   3   3.158   9.927 -11.578
   10    H    GLN   4           HN   GLN   4   0.020   9.341  -8.484
   11    HA   GLN   4           HA   GLN   4   2.154   9.794  -6.559
   12    QB   GLN   4           QB   GLN   4   0.733  11.479  -5.838
   13    QG   GLN   4           QG   GLN   4  -1.008  11.696  -7.446
   14    H    VAL   5           HN   VAL   5   0.957   9.349  -4.207
   15    HA   VAL   5           HA   VAL   5  -0.102   6.644  -4.534
   16    HB   VAL   5           HB   VAL   5   0.845   7.958  -2.005
   17    QG1  VAL   5           QG1  VAL   5   0.664   5.517  -2.020
   18    QG2  VAL   5           QG2  VAL   5   2.763   7.337  -3.435
   19    QQG  VAL   5           QQG  VAL   5   1.732   6.432  -2.698
   20    H    ASP   6           HN   ASP   6  -2.146   6.080  -3.697
   21    HA   ASP   6           HA   ASP   6  -3.569   8.012  -2.152
   22    QB   ASP   6           QB   ASP   6  -4.253   7.910  -4.744
   23    H    CYS   7           HN   CYS   7  -3.521   6.094  -0.701
   24    HA   CYS   7           HA   CYS   7  -5.285   3.958  -1.657
   25    QB   CYS   7           QB   CYS   7  -3.072   3.593  -0.198
   26    H    ALA   8           HN   ALA   8  -5.939   6.644  -0.395
   27    HA   ALA   8           HA   ALA   8  -7.001   5.871   2.204
   28    QB   ALA   8           QB   ALA   8  -6.928   8.260   1.582
   29    H    GLU   9           HN   GLU   9  -8.054   6.987  -1.078
   30    HA   GLU   9           HA   GLU   9 -10.780   6.650  -0.479
   31    QB   GLU   9           QB   GLU   9 -10.062   7.158  -3.018
   32    QG   GLU   9           QG   GLU   9 -10.900   9.031  -1.851
   33    H    PHE  10           HN   PHE  10  -8.377   4.331  -0.987
   34    HA   PHE  10           HA   PHE  10  -9.840   2.601  -2.737
   35    HZ   PHE  10           HZ   PHE  10  -6.544  -0.126  -6.564
   36    QB   PHE  10           QB   PHE  10  -7.472   2.184  -1.358
   37    QB   PHE  10           QB   PHE  10  -7.472   2.184  -1.358
   38    H    LYS  11           HN   LYS  11  -9.730   3.329   0.698
   39    HA   LYS  11           HA   LYS  11 -10.354   0.897   1.819
   40    QB   LYS  11           QB   LYS  11 -10.437   3.256   2.835
   41    QG   LYS  11           QG   LYS  11 -12.277   2.633   4.123
   42    QD   LYS  11           QD   LYS  11 -11.820   0.412   4.518
   43    QE   LYS  11           QE   LYS  11  -9.568   1.189   5.078
   44    H    ASP  12           HN   ASP  12 -12.722   3.445   0.765
   45    HA   ASP  12           HA   ASP  12 -14.774   1.426   0.783
   46    QB   ASP  12           QB   ASP  12 -15.241   4.065   0.243
   47    HA   PRO  13           HA   PRO  13 -16.710   1.516  -0.049
   48    QB   PRO  13           QB   PRO  13 -18.352   1.774  -1.723
   49    QG   PRO  13           QG   PRO  13 -17.550   1.530  -3.892
   50    QD   PRO  13           QD   PRO  13 -15.252   1.283  -3.699
   51    H    LYS  14           HN   LYS  14 -16.696  -0.325   1.113
   52    HA   LYS  14           HA   LYS  14 -16.572  -2.513   1.587
   53    QB   LYS  14           QB   LYS  14 -18.429  -2.864  -0.361
   54    QG   LYS  14           QG   LYS  14 -19.358  -2.965   1.797
   55    QD   LYS  14           QD   LYS  14 -18.171  -5.102   1.736
   56    QE   LYS  14           QE   LYS  14 -17.953  -4.437   4.021
   57    H    VAL  15           HN   VAL  15 -14.198  -1.872   0.528
   58    HA   VAL  15           HA   VAL  15 -13.711  -4.088  -1.343
   59    HB   VAL  15           HB   VAL  15 -12.626  -1.301  -1.298
   60    QG1  VAL  15           QG1  VAL  15 -10.960  -2.818  -2.289
   61    QG2  VAL  15           QG2  VAL  15 -13.819  -2.097  -3.304
   62    QQG  VAL  15           QQG  VAL  15 -12.384  -2.440  -2.799
   63    OH   TYR  16           OH   TYR  16 -17.572  -7.225   2.967
   64    H    TYR  16           HN   TYR  16 -13.001  -5.685   0.023
   65    HA   TYR  16           HA   TYR  16 -11.252  -5.006   2.220
   66    QB   TYR  16           QB   TYR  16 -11.665  -7.570   1.870
   67    QB   TYR  16           QB   TYR  16 -11.665  -7.570   1.870
   68    H    CYS  17           HN   CYS  17  -9.479  -7.240   2.195
   69    HA   CYS  17           HA   CYS  17  -7.796  -6.409  -0.032
   70    QB   CYS  17           QB   CYS  17  -6.874  -7.440   2.322
   71    H    THR  18           HN   THR  18  -9.534  -7.727  -1.266
   72    HA   THR  18           HA   THR  18  -9.162 -10.596  -0.965
   73    HB   THR  18           HB   THR  18 -10.898 -10.671  -2.848
   74    QG2  THR  18           QG2  THR  18 -11.979  -9.883  -0.735
   75    NH1  ARG  19           NH1  ARG  19  -5.735 -13.518  -4.178
   76    NH2  ARG  19           NH2  ARG  19  -7.957 -13.028  -3.798
   77    H    ARG  19           HN   ARG  19  -9.045  -8.538  -3.961
   78    HA   ARG  19           HA   ARG  19  -6.848 -10.258  -4.734
   79    QB   ARG  19           QB   ARG  19  -8.392  -8.791  -6.487
   80    QG   ARG  19           QG   ARG  19  -7.277 -10.491  -7.641
   81    QD   ARG  19           QD   ARG  19  -8.724 -11.985  -6.381
   82    H    GLU  20           HN   GLU  20  -5.729  -8.913  -2.941
   83    HA   GLU  20           HA   GLU  20  -5.173  -6.312  -2.964
   84    QB   GLU  20           QB   GLU  20  -3.869  -7.511  -1.497
   85    QG   GLU  20           QG   GLU  20  -2.330  -8.800  -2.854
   86    H    SER  21           HN   SER  21  -2.908  -5.297  -3.288
   87    HA   SER  21           HA   SER  21  -2.159  -5.783  -6.058
   88    QB   SER  21           QB   SER  21  -1.352  -3.451  -5.295
   89    H    ASN  22           HN   ASN  22  -1.069  -7.725  -5.305
   90    HA   ASN  22           HA   ASN  22   0.682  -8.087  -3.421
   91    QB   ASN  22           QB   ASN  22   0.783  -9.235  -5.918
   92    HA   PRO  23           HA   PRO  23   5.012  -7.401  -3.216
   93    QB   PRO  23           QB   PRO  23   5.747  -8.869  -5.235
   94    QG   PRO  23           QG   PRO  23   4.578 -10.506  -4.046
   95    QD   PRO  23           QD   PRO  23   2.302  -9.741  -3.575
   96    H    HIS  24           HN   HIS  24   4.941  -5.389  -2.981
   97    HA   HIS  24           HA   HIS  24   6.364  -3.773  -4.884
   98    HD1  HIS  24           HD1  HIS  24   2.897  -4.897  -3.533
   99    HD2  HIS  24           HD2  HIS  24   3.418  -0.810  -2.845
  100    HE1  HIS  24           HE1  HIS  24   1.281  -4.324  -1.666
  101    QB   HIS  24           QB   HIS  24   4.315  -2.772  -5.353
  102    H    CYS  25           HN   CYS  25   7.463  -2.194  -3.782
  103    HA   CYS  25           HA   CYS  25   7.771  -2.524  -0.949
  104    QB   CYS  25           QB   CYS  25   8.908  -0.447  -1.971
  105    H    GLY  26           HN   GLY  26   7.923  -0.253   0.233
  106    QA   GLY  26           QA   GLY  26   5.852   1.269   0.429
  107    H    SER  27           HN   SER  27   8.190   0.788   2.177
  108    HA   SER  27           HA   SER  27   6.838  -0.720   4.317
  109    QB   SER  27           QB   SER  27   9.267  -0.991   4.246
  110    H    ASN  28           HN   ASN  28   9.506   1.262   3.592
  111    HA   ASN  28           HA   ASN  28   9.200   3.791   4.744
  112    QB   ASN  28           QB   ASN  28  10.864   2.185   6.108
  113    H    GLY  29           HN   GLY  29  11.339   1.085   3.846
  114    QA   GLY  29           QA   GLY  29  12.779   2.025   1.884
  115    H    GLU  30           HN   GLU  30  10.512  -0.041   2.398
  116    HA   GLU  30           HA   GLU  30  12.214  -2.261   1.607
  117    QB   GLU  30           QB   GLU  30  10.826  -2.478   3.936
  118    QG   GLU  30           QG   GLU  30  12.666  -3.896   2.998
  119    H    THR  31           HN   THR  31  10.894  -4.369   1.447
  120    HA   THR  31           HA   THR  31   8.985  -4.049  -0.665
  121    HB   THR  31           HB   THR  31  10.127  -6.455   0.787
  122    QG2  THR  31           QG2  THR  31   9.064  -6.856  -1.426
  123    OH   TYR  32           OH   TYR  32   2.899  -3.893   6.622
  124    H    TYR  32           HN   TYR  32   6.800  -4.387  -0.613
  125    HA   TYR  32           HA   TYR  32   5.776  -5.586   1.860
  126    QB   TYR  32           QB   TYR  32   4.719  -3.210   0.880
  127    QB   TYR  32           QB   TYR  32   4.719  -3.210   0.880
  128    H    GLY  33           HN   GLY  33   3.447  -6.376   1.596
  129    QA   GLY  33           QA   GLY  33   2.948  -8.012  -0.097
  130    H    ASN  34           HN   ASN  34   0.465  -6.929   0.939
  131    HA   ASN  34           HA   ASN  34  -0.789  -6.502  -1.568
  132    QB   ASN  34           QB   ASN  34  -2.434  -6.371   0.384
  133    H    LYS  35           HN   LYS  35  -1.093  -4.499  -2.297
  134    HA   LYS  35           HA   LYS  35  -0.073  -2.203  -1.047
  135    QB   LYS  35           QB   LYS  35  -1.484  -2.235  -3.313
  136    QG   LYS  35           QG   LYS  35  -0.866  -0.101  -2.194
  137    QD   LYS  35           QD   LYS  35  -1.493   0.452  -4.410
  138    QE   LYS  35           QE   LYS  35  -3.616   1.109  -3.782
  139    H    CYS  36           HN   CYS  36  -3.384  -3.606  -0.896
  140    HA   CYS  36           HA   CYS  36  -4.518  -1.467   0.466
  141    QB   CYS  36           QB   CYS  36  -5.794  -3.356  -0.051
  142    H    ALA  37           HN   ALA  37  -2.718  -4.436   1.572
  143    HA   ALA  37           HA   ALA  37  -2.933  -4.025   4.301
  144    QB   ALA  37           QB   ALA  37  -1.318  -5.656   3.428
  145    H    PHE  38           HN   PHE  38  -0.030  -3.257   2.231
  146    HA   PHE  38           HA   PHE  38   1.438  -2.023   4.105
  147    HZ   PHE  38           HZ   PHE  38   3.091   3.121  -0.255
  148    QB   PHE  38           QB   PHE  38   1.876  -2.136   1.686
  149    QB   PHE  38           QB   PHE  38   1.876  -2.136   1.686
  150    H    CYS  39           HN   CYS  39  -1.179  -0.470   2.154
  151    HA   CYS  39           HA   CYS  39  -0.549   2.047   3.269
  152    QB   CYS  39           QB   CYS  39  -2.141   2.539   1.852
  153    H    LYS  40           HN   LYS  40  -3.485  -0.072   3.980
  154    HA   LYS  40           HA   LYS  40  -4.262   1.436   6.132
  155    QB   LYS  40           QB   LYS  40  -5.038  -1.041   5.414
  156    QG   LYS  40           QG   LYS  40  -6.400   0.471   6.812
  157    QD   LYS  40           QD   LYS  40  -6.495  -1.389   8.264
  158    QE   LYS  40           QE   LYS  40  -7.922  -2.239   6.486
  159    H    ALA  41           HN   ALA  41  -1.518  -0.759   6.108
  160    HA   ALA  41           HA   ALA  41  -1.597  -1.024   9.007
  161    QB   ALA  41           QB   ALA  41  -0.029  -2.403   7.620
  162    H    VAL  42           HN   VAL  42   0.779   0.206   6.562
  163    HA   VAL  42           HA   VAL  42   2.416   1.471   8.659
  164    HB   VAL  42           HB   VAL  42   2.682   1.712   5.826
  165    QG1  VAL  42           QG1  VAL  42   4.655   1.870   7.608
  166    QG2  VAL  42           QG2  VAL  42   3.402  -0.605   6.337
  167    QQG  VAL  42           QQG  VAL  42   4.043   0.761   6.735
  168    H    MET  43           HN   MET  43  -0.348   2.334   6.703
  169    HA   MET  43           HA   MET  43   0.125   5.097   6.613
  170    QB   MET  43           QB   MET  43  -2.348   4.030   6.520
  171    QG   MET  43           QG   MET  43  -2.643   6.191   7.559
  172    QE   MET  43           QE   MET  43  -4.914   6.208   5.113
  173    H    LYS  44           HN   LYS  44  -1.233   3.016   9.179
  174    HA   LYS  44           HA   LYS  44  -1.092   5.119  11.190
  175    QB   LYS  44           QB   LYS  44  -2.360   2.753  11.250
  176    QG   LYS  44           QG   LYS  44  -3.010   4.070  13.085
  177    QD   LYS  44           QD   LYS  44  -0.745   3.664  13.907
  178    QE   LYS  44           QE   LYS  44  -2.352   2.915  15.597
  179    H    SER  45           HN   SER  45   1.463   4.820  10.234
  180    HA   SER  45           HA   SER  45   2.893   2.518  10.602
  181    QB   SER  45           QB   SER  45   4.406   3.973   9.944
  182    H    GLY  46           HN   GLY  46   2.782   5.736  12.306
  183    QA   GLY  46           QA   GLY  46   3.372   5.308  14.710
  184    H    GLY  47           HN   GLY  47   5.340   5.186  12.289
  185    QA   GLY  47           QA   GLY  47   7.136   6.815  12.590
  186    H    LYS  48           HN   LYS  48   6.683   5.745   9.953
  187    HA   LYS  48           HA   LYS  48   4.947   7.288   8.557
  188    QB   LYS  48           QB   LYS  48   6.450   8.847   7.886
  189    QG   LYS  48           QG   LYS  48   8.427   9.152   8.864
  190    QD   LYS  48           QD   LYS  48   8.757   6.682   8.903
  191    QE   LYS  48           QE   LYS  48  10.765   8.172   8.923
  192    H    ILE  49           HN   ILE  49   4.792   6.444   6.380
  193    HA   ILE  49           HA   ILE  49   6.156   3.904   6.138
  194    HB   ILE  49           HB   ILE  49   4.277   4.698   4.018
  195    QG1  ILE  49           QG1  ILE  49   3.345   4.326   6.520
  196    QG2  ILE  49           QG2  ILE  49   4.735   2.423   4.234
  197    QD1  ILE  49           QD1  ILE  49   1.886   4.070   4.709
  198    H    ASN  50           HN   ASN  50   7.206   3.490   3.714
  199    HA   ASN  50           HA   ASN  50   7.300   5.708   2.090
  200    QB   ASN  50           QB   ASN  50   9.415   5.946   3.668
  201    H    LEU  51           HN   LEU  51   8.549   5.650   0.210
  202    HA   LEU  51           HA   LEU  51   8.751   4.847  -1.695
  203    HG   LEU  51           HG   LEU  51  11.974   3.609  -2.776
  204    QB   LEU  51           QB   LEU  51  10.990   3.972  -0.707
  205    QD1  LEU  51           QD1  LEU  51  11.018   1.402  -2.564
  206    QD2  LEU  51           QD2  LEU  51   9.927   3.966  -4.008
  207    QQD  LEU  51           QQD  LEU  51  10.353   2.675  -3.200
  208    H    LYS  52           HN   LYS  52   7.302   3.892  -2.872
  209    HA   LYS  52           HA   LYS  52   7.157   1.034  -2.430
  210    QB   LYS  52           QB   LYS  52   5.259   1.818  -1.456
  211    QG   LYS  52           QG   LYS  52   3.777   2.043  -3.359
  212    QD   LYS  52           QD   LYS  52   3.064   4.103  -2.801
  213    QE   LYS  52           QE   LYS  52   5.024   4.675  -1.517
  214    H    HIS  53           HN   HIS  53   8.719   1.464  -4.138
  215    HA   HIS  53           HA   HIS  53   7.621   1.737  -6.778
  216    HD1  HIS  53           HD1  HIS  53  12.389   0.873  -6.877
  217    HD2  HIS  53           HD2  HIS  53   9.445   2.138  -9.471
  218    HE1  HIS  53           HE1  HIS  53  12.581  -0.712  -8.882
  219    QB   HIS  53           QB   HIS  53  10.044   1.893  -5.889
  220    NH1  ARG  54           NH1  ARG  54  13.854  -2.659  -7.148
  221    NH2  ARG  54           NH2  ARG  54  12.524  -1.209  -5.940
  222    H    ARG  54           HN   ARG  54   8.724  -0.385  -8.228
  223    HA   ARG  54           HA   ARG  54   6.965  -2.308  -7.825
  224    QB   ARG  54           QB   ARG  54   8.524  -2.542  -9.671
  225    QG   ARG  54           QG   ARG  54   9.793  -4.345  -8.790
  226    QD   ARG  54           QD   ARG  54  11.486  -2.650  -9.164
  227    H    GLY  55           HN   GLY  55   7.357  -4.740  -7.574
  228    QA   GLY  55           QA   GLY  55   7.721  -6.001  -5.815
  229    H    LYS  56           HN   LYS  56  10.169  -7.128  -6.324
  230    HA   LYS  56           HA   LYS  56  11.338  -6.935  -3.814
  231    QB   LYS  56           QB   LYS  56  12.918  -7.892  -5.698
  232    QG   LYS  56           QG   LYS  56  11.122  -9.246  -4.621
  233    QD   LYS  56           QD   LYS  56  11.973 -10.425  -6.588
  234    QE   LYS  56           QE   LYS  56  13.264 -11.805  -5.301
  235    H    CYS  57           HN   CYS  57  12.028  -5.083  -2.915
  236    HA   CYS  57           HA   CYS  57  12.490  -2.746  -4.245
  237    QB   CYS  57           QB   CYS  57  13.599  -3.181  -1.814
   
  Start of MODEL            4
 Raw file had 237 H/Q atoms
    1    H    PCA   1           HN   PCA   1  -0.795  15.118  -9.772
    2    HA   PCA   1           HA   PCA   1  -1.478  15.535 -12.181
    3    QB   PCA   1           QB   PCA   1   0.567  15.333 -13.473
    4    QG   PCA   1           QG   PCA   1   2.269  15.772 -11.938
    5    H    GLY   2           HN   GLY   2   0.118  13.055 -10.422
    6    QA   GLY   2           QA   GLY   2  -0.588  10.925 -11.518
    7    H    ALA   3           HN   ALA   3  -1.177  12.685  -8.945
    8    HA   ALA   3           HA   ALA   3  -2.406  12.596  -7.183
    9    QB   ALA   3           QB   ALA   3  -4.214  11.161  -7.994
   10    H    GLN   4           HN   GLN   4  -0.156  10.269  -7.971
   11    HA   GLN   4           HA   GLN   4   0.880   8.706  -6.899
   12    QB   GLN   4           QB   GLN   4   1.510  10.182  -5.229
   13    QG   GLN   4           QG   GLN   4  -0.580  10.297  -3.903
   14    H    VAL   5           HN   VAL   5   0.680   7.548  -4.275
   15    HA   VAL   5           HA   VAL   5  -1.731   5.958  -4.635
   16    HB   VAL   5           HB   VAL   5   0.613   5.539  -2.804
   17    QG1  VAL   5           QG1  VAL   5  -1.018   3.694  -3.032
   18    QG2  VAL   5           QG2  VAL   5   1.039   4.772  -5.112
   19    QQG  VAL   5           QQG  VAL   5   0.060   4.208  -4.038
   20    H    ASP   6           HN   ASP   6  -3.145   5.589  -2.730
   21    HA   ASP   6           HA   ASP   6  -2.827   7.696  -0.722
   22    QB   ASP   6           QB   ASP   6  -5.180   7.876  -1.193
   23    H    CYS   7           HN   CYS   7  -4.549   7.430   1.099
   24    HA   CYS   7           HA   CYS   7  -4.890   4.605   1.693
   25    QB   CYS   7           QB   CYS   7  -3.614   6.264   3.362
   26    H    ALA   8           HN   ALA   8  -5.735   7.774   2.644
   27    HA   ALA   8           HA   ALA   8  -8.378   7.013   3.536
   28    QB   ALA   8           QB   ALA   8  -7.643   9.363   3.940
   29    H    GLU   9           HN   GLU   9  -7.002   7.877   0.476
   30    HA   GLU   9           HA   GLU   9  -9.542   8.774  -0.517
   31    QB   GLU   9           QB   GLU   9  -7.567   8.452  -2.316
   32    QG   GLU   9           QG   GLU   9  -7.724  10.749  -1.964
   33    H    PHE  10           HN   PHE  10  -8.339   5.762   0.347
   34    HA   PHE  10           HA   PHE  10 -10.026   4.347  -1.597
   35    HZ   PHE  10           HZ   PHE  10  -8.064   0.779  -5.788
   36    QB   PHE  10           QB   PHE  10  -7.430   3.688  -0.842
   37    QB   PHE  10           QB   PHE  10  -7.430   3.688  -0.842
   38    H    LYS  11           HN   LYS  11 -10.971   5.330   0.890
   39    HA   LYS  11           HA   LYS  11 -10.532   3.165   2.754
   40    QB   LYS  11           QB   LYS  11 -11.944   4.532   4.013
   41    QG   LYS  11           QG   LYS  11 -11.068   6.601   3.283
   42    QD   LYS  11           QD   LYS  11 -13.519   6.695   2.931
   43    QE   LYS  11           QE   LYS  11 -12.538   8.490   1.666
   44    H    ASP  12           HN   ASP  12 -13.758   4.478   1.781
   45    HA   ASP  12           HA   ASP  12 -14.785   1.842   1.697
   46    QB   ASP  12           QB   ASP  12 -16.353   3.900   0.961
   47    HA   PRO  13           HA   PRO  13 -16.861   1.340   0.689
   48    QB   PRO  13           QB   PRO  13 -18.363   0.957  -1.077
   49    QG   PRO  13           QG   PRO  13 -17.473   1.501  -3.148
   50    QD   PRO  13           QD   PRO  13 -15.147   1.349  -2.833
   51    H    LYS  14           HN   LYS  14 -16.261  -1.008  -2.020
   52    HA   LYS  14           HA   LYS  14 -16.950  -3.151  -0.459
   53    QB   LYS  14           QB   LYS  14 -16.360  -2.952  -2.934
   54    QG   LYS  14           QG   LYS  14 -15.537  -5.124  -2.878
   55    QD   LYS  14           QD   LYS  14 -17.728  -5.522  -1.791
   56    QE   LYS  14           QE   LYS  14 -16.211  -7.392  -1.468
   57    H    VAL  15           HN   VAL  15 -14.005  -1.385  -0.226
   58    HA   VAL  15           HA   VAL  15 -11.959  -1.847   0.440
   59    HB   VAL  15           HB   VAL  15 -13.868  -3.007   2.438
   60    QG1  VAL  15           QG1  VAL  15 -11.560  -2.800   3.379
   61    QG2  VAL  15           QG2  VAL  15 -13.656  -0.630   2.659
   62    QQG  VAL  15           QQG  VAL  15 -12.493  -1.663   2.816
   63    OH   TYR  16           OH   TYR  16  -7.423  -4.039  -6.017
   64    H    TYR  16           HN   TYR  16 -10.963  -3.458  -1.037
   65    HA   TYR  16           HA   TYR  16 -11.108  -6.209   0.070
   66    QB   TYR  16           QB   TYR  16 -11.598  -6.236  -2.234
   67    QB   TYR  16           QB   TYR  16 -11.598  -6.236  -2.234
   68    H    CYS  17           HN   CYS  17  -9.298  -7.429   0.380
   69    HA   CYS  17           HA   CYS  17  -6.810  -6.448  -0.572
   70    QB   CYS  17           QB   CYS  17  -6.137  -6.321   1.738
   71    H    THR  18           HN   THR  18  -7.789  -8.509  -1.646
   72    HA   THR  18           HA   THR  18  -6.328 -10.757  -0.693
   73    HB   THR  18           HB   THR  18  -8.879 -11.938  -0.753
   74    QG2  THR  18           QG2  THR  18  -7.673 -11.932   1.414
   75    NH1  ARG  19           NH1  ARG  19  -7.835 -13.979  -4.847
   76    NH2  ARG  19           NH2  ARG  19  -9.010 -14.019  -6.830
   77    H    ARG  19           HN   ARG  19  -6.202  -9.234  -3.037
   78    HA   ARG  19           HA   ARG  19  -7.040 -11.261  -4.884
   79    QB   ARG  19           QB   ARG  19  -7.389  -8.645  -5.660
   80    QG   ARG  19           QG   ARG  19  -9.552  -9.363  -5.290
   81    QD   ARG  19           QD   ARG  19  -9.225 -11.048  -6.971
   82    H    GLU  20           HN   GLU  20  -5.806 -10.019  -7.123
   83    HA   GLU  20           HA   GLU  20  -3.058 -10.463  -6.425
   84    QB   GLU  20           QB   GLU  20  -3.701 -10.179  -9.010
   85    QG   GLU  20           QG   GLU  20  -3.462 -12.491  -8.519
   86    H    SER  21           HN   SER  21  -2.954  -8.254  -5.220
   87    HA   SER  21           HA   SER  21  -1.599  -6.582  -7.052
   88    QB   SER  21           QB   SER  21  -3.388  -4.958  -5.796
   89    H    ASN  22           HN   ASN  22  -0.734  -8.341  -5.367
   90    HA   ASN  22           HA   ASN  22  -0.190  -7.266  -2.825
   91    QB   ASN  22           QB   ASN  22  -0.018  -9.699  -3.810
   92    HA   PRO  23           HA   PRO  23   4.312  -7.210  -4.167
   93    QB   PRO  23           QB   PRO  23   4.744  -7.843  -6.412
   94    QG   PRO  23           QG   PRO  23   2.877  -7.499  -7.819
   95    QD   PRO  23           QD   PRO  23   1.235  -6.237  -6.465
   96    H    HIS  24           HN   HIS  24   4.479  -5.121  -3.139
   97    HA   HIS  24           HA   HIS  24   5.468  -3.261  -5.075
   98    HD1  HIS  24           HD1  HIS  24   3.555  -2.241  -1.542
   99    HD2  HIS  24           HD2  HIS  24   0.723  -2.669  -4.593
  100    HE1  HIS  24           HE1  HIS  24   1.394  -3.044  -0.418
  101    QB   HIS  24           QB   HIS  24   3.739  -1.859  -4.762
  102    H    CYS  25           HN   CYS  25   7.142  -1.853  -4.101
  103    HA   CYS  25           HA   CYS  25   7.968  -3.038  -1.607
  104    QB   CYS  25           QB   CYS  25   9.443  -1.308  -3.054
  105    H    GLY  26           HN   GLY  26   8.977  -1.530   0.144
  106    QA   GLY  26           QA   GLY  26   7.397  -0.092   1.458
  107    H    SER  27           HN   SER  27   7.883   2.325   2.146
  108    HA   SER  27           HA   SER  27   9.837   3.412   0.675
  109    QB   SER  27           QB   SER  27   9.316   4.961   2.276
  110    H    ASN  28           HN   ASN  28  10.888   2.800   4.075
  111    HA   ASN  28           HA   ASN  28  13.326   1.706   2.981
  112    QB   ASN  28           QB   ASN  28  14.213   3.622   4.075
  113    H    GLY  29           HN   GLY  29  10.710   0.746   4.079
  114    QA   GLY  29           QA   GLY  29  10.795   0.046   6.503
  115    H    GLU  30           HN   GLU  30   9.523  -1.209   4.116
  116    HA   GLU  30           HA   GLU  30  11.059  -3.630   4.074
  117    QB   GLU  30           QB   GLU  30   8.633  -4.054   5.226
  118    QG   GLU  30           QG   GLU  30  10.892  -4.995   5.784
  119    H    THR  31           HN   THR  31   8.941  -5.337   2.897
  120    HA   THR  31           HA   THR  31   8.423  -3.857   0.415
  121    HB   THR  31           HB   THR  31   8.977  -6.812   1.051
  122    QG2  THR  31           QG2  THR  31   8.223  -6.418  -1.284
  123    OH   TYR  32           OH   TYR  32   4.794  -0.590   6.070
  124    H    TYR  32           HN   TYR  32   6.282  -3.506  -0.010
  125    HA   TYR  32           HA   TYR  32   4.472  -4.713   1.933
  126    QB   TYR  32           QB   TYR  32   3.733  -2.550   0.419
  127    QB   TYR  32           QB   TYR  32   3.733  -2.550   0.419
  128    H    GLY  33           HN   GLY  33   2.503  -5.585   1.631
  129    QA   GLY  33           QA   GLY  33   1.816  -7.238   0.127
  130    H    ASN  34           HN   ASN  34  -0.790  -6.860   0.439
  131    HA   ASN  34           HA   ASN  34  -1.634  -6.109  -2.102
  132    QB   ASN  34           QB   ASN  34  -3.516  -6.461  -0.255
  133    H    LYS  35           HN   LYS  35  -2.394  -4.135  -2.630
  134    HA   LYS  35           HA   LYS  35  -1.509  -1.785  -1.615
  135    QB   LYS  35           QB   LYS  35  -3.660  -2.186  -3.192
  136    QG   LYS  35           QG   LYS  35  -2.624  -0.275  -3.957
  137    QD   LYS  35           QD   LYS  35  -2.325   0.802  -1.894
  138    QE   LYS  35           QE   LYS  35  -4.507   1.687  -2.111
  139    H    CYS  36           HN   CYS  36  -4.668  -3.317  -0.785
  140    HA   CYS  36           HA   CYS  36  -5.503  -1.295   0.928
  141    QB   CYS  36           QB   CYS  36  -6.717  -3.439   0.513
  142    H    ALA  37           HN   ALA  37  -3.714  -4.388   1.604
  143    HA   ALA  37           HA   ALA  37  -3.372  -4.081   4.289
  144    QB   ALA  37           QB   ALA  37  -1.903  -5.657   3.107
  145    H    PHE  38           HN   PHE  38  -1.099  -2.967   1.657
  146    HA   PHE  38           HA   PHE  38   0.862  -1.878   3.100
  147    HZ   PHE  38           HZ   PHE  38   3.382   3.029  -0.165
  148    QB   PHE  38           QB   PHE  38   0.045  -1.604   0.627
  149    QB   PHE  38           QB   PHE  38   0.045  -1.604   0.627
  150    H    CYS  39           HN   CYS  39  -2.206  -0.177   2.128
  151    HA   CYS  39           HA   CYS  39  -1.360   2.213   3.340
  152    QB   CYS  39           QB   CYS  39  -3.442   2.135   2.122
  153    H    LYS  40           HN   LYS  40  -3.518  -0.442   4.549
  154    HA   LYS  40           HA   LYS  40  -4.049   0.487   7.060
  155    QB   LYS  40           QB   LYS  40  -3.861  -2.159   6.659
  156    QG   LYS  40           QG   LYS  40  -5.913  -0.775   6.314
  157    QD   LYS  40           QD   LYS  40  -6.944  -2.836   6.222
  158    QE   LYS  40           QE   LYS  40  -5.307  -3.701   7.828
  159    H    ALA  41           HN   ALA  41  -1.054  -1.073   5.843
  160    HA   ALA  41           HA   ALA  41   0.099  -1.452   8.390
  161    QB   ALA  41           QB   ALA  41   1.480  -1.861   6.365
  162    H    VAL  42           HN   VAL  42   0.702   0.960   5.720
  163    HA   VAL  42           HA   VAL  42   2.488   2.427   7.181
  164    HB   VAL  42           HB   VAL  42   0.427   3.342   5.118
  165    QG1  VAL  42           QG1  VAL  42   2.056   5.124   5.600
  166    QG2  VAL  42           QG2  VAL  42   2.498   2.414   4.144
  167    QQG  VAL  42           QQG  VAL  42   2.272   3.750   4.905
  168    H    MET  43           HN   MET  43  -0.993   2.365   7.604
  169    HA   MET  43           HA   MET  43  -1.331   4.797   8.801
  170    QB   MET  43           QB   MET  43  -2.928   2.793   8.941
  171    QG   MET  43           QG   MET  43  -2.648   3.537  11.311
  172    QE   MET  43           QE   MET  43  -4.259   0.510  10.946
  173    H    LYS  44           HN   LYS  44  -0.367   1.675  10.380
  174    HA   LYS  44           HA   LYS  44   0.580   3.094  12.724
  175    QB   LYS  44           QB   LYS  44  -0.172   0.637  12.579
  176    QG   LYS  44           QG   LYS  44   1.826   0.935  14.030
  177    QD   LYS  44           QD   LYS  44   1.462  -1.269  14.541
  178    QE   LYS  44           QE   LYS  44   1.276  -1.510  12.083
  179    H    SER  45           HN   SER  45   2.068   0.398  10.834
  180    HA   SER  45           HA   SER  45   4.165  -0.103  10.619
  181    QB   SER  45           QB   SER  45   4.105   1.708   8.628
  182    H    GLY  46           HN   GLY  46   4.284   1.641  12.958
  183    QA   GLY  46           QA   GLY  46   6.554   2.416  13.359
  184    H    GLY  47           HN   GLY  47   5.817   4.305  11.091
  185    QA   GLY  47           QA   GLY  47   5.210   6.526  12.250
  186    H    LYS  48           HN   LYS  48   7.483   5.212  10.462
  187    HA   LYS  48           HA   LYS  48   7.543   7.547   8.670
  188    QB   LYS  48           QB   LYS  48   9.597   6.897  10.081
  189    QG   LYS  48           QG   LYS  48  10.136   7.178   7.649
  190    QD   LYS  48           QD   LYS  48  12.156   7.540   8.887
  191    QE   LYS  48           QE   LYS  48  11.699   9.819   9.084
  192    H    ILE  49           HN   ILE  49   6.208   6.380   7.111
  193    HA   ILE  49           HA   ILE  49   7.791   4.310   5.818
  194    HB   ILE  49           HB   ILE  49   4.846   3.923   5.858
  195    QG1  ILE  49           QG1  ILE  49   6.240   2.939   7.969
  196    QG2  ILE  49           QG2  ILE  49   6.261   2.018   5.282
  197    QD1  ILE  49           QD1  ILE  49   4.521   4.442   8.456
  198    H    ASN  50           HN   ASN  50   6.792   4.012   3.424
  199    HA   ASN  50           HA   ASN  50   5.282   6.115   2.394
  200    QB   ASN  50           QB   ASN  50   7.918   6.609   1.782
  201    H    LEU  51           HN   LEU  51   5.709   6.169  -0.220
  202    HA   LEU  51           HA   LEU  51   5.070   3.601  -1.077
  203    HG   LEU  51           HG   LEU  51   3.641   5.302  -3.797
  204    QB   LEU  51           QB   LEU  51   5.500   5.780  -2.575
  205    QD1  LEU  51           QD1  LEU  51   5.367   4.453  -5.283
  206    QD2  LEU  51           QD2  LEU  51   3.500   2.949  -3.241
  207    QQD  LEU  51           QQD  LEU  51   4.496   3.675  -4.225
  208    H    LYS  52           HN   LYS  52   6.256   2.844  -3.208
  209    HA   LYS  52           HA   LYS  52   8.755   2.644  -3.707
  210    QB   LYS  52           QB   LYS  52   8.832   0.923  -1.608
  211    QG   LYS  52           QG   LYS  52  10.901   1.196  -2.663
  212    QD   LYS  52           QD   LYS  52  10.392   3.478  -1.794
  213    QE   LYS  52           QE   LYS  52  12.710   3.074  -2.622
  214    H    HIS  53           HN   HIS  53   8.276   2.094  -5.558
  215    HA   HIS  53           HA   HIS  53   6.012   1.095  -6.714
  216    HD1  HIS  53           HD1  HIS  53   9.520  -0.228  -6.507
  217    HD2  HIS  53           HD2  HIS  53   9.990   3.091  -9.016
  218    HE1  HIS  53           HE1  HIS  53  12.030   0.219  -6.633
  219    QB   HIS  53           QB   HIS  53   7.382   1.869  -8.202
  220    NH1  ARG  54           NH1  ARG  54  12.666  -1.931  -6.120
  221    NH2  ARG  54           NH2  ARG  54  13.805  -3.528  -7.339
  222    H    ARG  54           HN   ARG  54   7.884  -0.818  -8.460
  223    HA   ARG  54           HA   ARG  54   6.364  -2.913  -7.967
  224    QB   ARG  54           QB   ARG  54   8.034  -3.716  -9.463
  225    QG   ARG  54           QG   ARG  54   9.740  -2.064  -9.501
  226    QD   ARG  54           QD   ARG  54  10.659  -3.995  -8.200
  227    H    GLY  55           HN   GLY  55   6.358  -4.913  -6.984
  228    QA   GLY  55           QA   GLY  55   6.802  -5.703  -4.924
  229    H    LYS  56           HN   LYS  56   8.590  -7.527  -6.177
  230    HA   LYS  56           HA   LYS  56  10.477  -7.847  -4.261
  231    QB   LYS  56           QB   LYS  56  10.943  -8.674  -6.786
  232    QG   LYS  56           QG   LYS  56  11.205 -10.427  -5.273
  233    QD   LYS  56           QD   LYS  56   8.796 -10.394  -5.053
  234    QE   LYS  56           QE   LYS  56   9.241  -9.348  -2.954
  235    H    CYS  57           HN   CYS  57  12.156  -6.681  -3.501
  236    HA   CYS  57           HA   CYS  57  13.061  -4.449  -5.145
  237    QB   CYS  57           QB   CYS  57  13.533  -4.465  -2.499
   
  Start of MODEL            5
 Raw file had 237 H/Q atoms
    1    H    PCA   1           HN   PCA   1   0.376  15.643 -14.054
    2    HA   PCA   1           HA   PCA   1   2.147  13.854 -14.166
    3    QB   PCA   1           QB   PCA   1   2.557  13.284 -11.769
    4    QG   PCA   1           QG   PCA   1   2.846  15.507 -11.126
    5    H    GLY   2           HN   GLY   2  -0.817  14.032 -12.328
    6    QA   GLY   2           QA   GLY   2  -2.130  12.158 -13.331
    7    H    ALA   3           HN   ALA   3  -1.350  13.296 -10.516
    8    HA   ALA   3           HA   ALA   3  -1.493  12.647  -8.407
    9    QB   ALA   3           QB   ALA   3  -3.667  11.516  -8.747
   10    H    GLN   4           HN   GLN   4  -1.458  10.597  -6.866
   11    HA   GLN   4           HA   GLN   4  -0.018   8.448  -8.167
   12    QB   GLN   4           QB   GLN   4   1.693   9.467  -6.972
   13    QG   GLN   4           QG   GLN   4   1.369   9.392  -4.689
   14    H    VAL   5           HN   VAL   5   0.585   7.068  -5.694
   15    HA   VAL   5           HA   VAL   5  -2.064   6.126  -5.084
   16    HB   VAL   5           HB   VAL   5   0.680   5.400  -4.033
   17    QG1  VAL   5           QG1  VAL   5  -1.120   3.948  -3.195
   18    QG2  VAL   5           QG2  VAL   5   0.035   4.218  -6.083
   19    QQG  VAL   5           QQG  VAL   5  -0.565   4.100  -4.646
   20    H    ASP   6           HN   ASP   6  -3.186   6.344  -3.121
   21    HA   ASP   6           HA   ASP   6  -1.896   8.129  -1.196
   22    QB   ASP   6           QB   ASP   6  -4.490   8.619  -1.929
   23    H    CYS   7           HN   CYS   7  -3.859   8.151   0.793
   24    HA   CYS   7           HA   CYS   7  -4.198   5.287   1.401
   25    QB   CYS   7           QB   CYS   7  -3.858   7.199   3.292
   26    H    ALA   8           HN   ALA   8  -5.617   8.256   2.322
   27    HA   ALA   8           HA   ALA   8  -8.178   7.225   2.938
   28    QB   ALA   8           QB   ALA   8  -7.884   9.690   2.915
   29    H    GLU   9           HN   GLU   9  -6.772   8.027  -0.191
   30    HA   GLU   9           HA   GLU   9  -8.987   8.571  -1.660
   31    QB   GLU   9           QB   GLU   9  -6.894   7.275  -2.761
   32    QG   GLU   9           QG   GLU   9  -6.714   9.491  -3.416
   33    H    PHE  10           HN   PHE  10  -7.684   5.337  -0.678
   34    HA   PHE  10           HA   PHE  10  -9.642   4.057  -2.366
   35    HZ   PHE  10           HZ   PHE  10  -7.273   0.292   3.197
   36    QB   PHE  10           QB   PHE  10  -7.610   2.933  -1.907
   37    QB   PHE  10           QB   PHE  10  -7.610   2.933  -1.907
   38    H    LYS  11           HN   LYS  11 -10.577   5.622   0.080
   39    HA   LYS  11           HA   LYS  11 -11.663   3.591   1.795
   40    QB   LYS  11           QB   LYS  11 -11.449   6.214   2.183
   41    QG   LYS  11           QG   LYS  11 -13.061   5.742   3.762
   42    QD   LYS  11           QD   LYS  11 -12.457   3.715   4.602
   43    QE   LYS  11           QE   LYS  11 -10.135   4.453   4.444
   44    H    ASP  12           HN   ASP  12 -12.554   3.505  -1.021
   45    HA   ASP  12           HA   ASP  12 -14.694   4.934  -1.626
   46    QB   ASP  12           QB   ASP  12 -14.874   2.622  -2.811
   47    HA   PRO  13           HA   PRO  13 -14.128   1.462  -0.682
   48    QB   PRO  13           QB   PRO  13 -14.582   0.252   1.277
   49    QG   PRO  13           QG   PRO  13 -16.827   0.269   1.924
   50    QD   PRO  13           QD   PRO  13 -17.818   1.861   0.550
   51    H    LYS  14           HN   LYS  14 -15.109  -1.522  -0.541
   52    HA   LYS  14           HA   LYS  14 -16.227  -2.978  -1.683
   53    QB   LYS  14           QB   LYS  14 -16.990  -1.320  -3.648
   54    QG   LYS  14           QG   LYS  14 -18.572  -2.994  -3.340
   55    QD   LYS  14           QD   LYS  14 -16.848  -4.479  -4.264
   56    QE   LYS  14           QE   LYS  14 -17.789  -5.284  -2.090
   57    H    VAL  15           HN   VAL  15 -13.640  -2.750  -1.093
   58    HA   VAL  15           HA   VAL  15 -12.429  -4.262  -3.197
   59    HB   VAL  15           HB   VAL  15 -11.581  -1.470  -2.520
   60    QG1  VAL  15           QG1  VAL  15  -9.536  -2.820  -2.615
   61    QG2  VAL  15           QG2  VAL  15 -11.579  -2.172  -4.866
   62    QQG  VAL  15           QQG  VAL  15 -10.570  -2.523  -3.737
   63    OH   TYR  16           OH   TYR  16 -12.861 -10.583   4.184
   64    H    TYR  16           HN   TYR  16 -11.520  -5.960  -2.076
   65    HA   TYR  16           HA   TYR  16 -11.410  -5.705   0.781
   66    QB   TYR  16           QB   TYR  16 -11.000  -7.889  -0.880
   67    QB   TYR  16           QB   TYR  16 -11.000  -7.889  -0.880
   68    H    CYS  17           HN   CYS  17  -9.300  -7.254   1.624
   69    HA   CYS  17           HA   CYS  17  -6.977  -5.704   0.717
   70    QB   CYS  17           QB   CYS  17  -6.795  -6.087   3.245
   71    H    THR  18           HN   THR  18  -4.879  -6.816   1.525
   72    HA   THR  18           HA   THR  18  -3.502  -8.449   1.000
   73    HB   THR  18           HB   THR  18  -4.096  -8.692   3.400
   74    QG2  THR  18           QG2  THR  18  -5.855 -10.447   3.258
   75    NH1  ARG  19           NH1  ARG  19  -4.014 -13.548  -1.076
   76    NH2  ARG  19           NH2  ARG  19  -3.908 -13.956  -3.357
   77    H    ARG  19           HN   ARG  19  -5.261  -8.284  -1.156
   78    HA   ARG  19           HA   ARG  19  -5.019 -11.038  -1.901
   79    QB   ARG  19           QB   ARG  19  -7.491 -10.282  -1.584
   80    QG   ARG  19           QG   ARG  19  -8.123 -11.486  -3.382
   81    QD   ARG  19           QD   ARG  19  -6.244 -12.558  -4.158
   82    H    GLU  20           HN   GLU  20  -6.958  -9.204  -4.207
   83    HA   GLU  20           HA   GLU  20  -4.619  -9.134  -5.861
   84    QB   GLU  20           QB   GLU  20  -6.289  -9.046  -7.380
   85    QG   GLU  20           QG   GLU  20  -8.445  -9.284  -6.768
   86    H    SER  21           HN   SER  21  -3.500  -7.298  -4.676
   87    HA   SER  21           HA   SER  21  -4.297  -4.991  -6.124
   88    QB   SER  21           QB   SER  21  -4.346  -3.995  -3.701
   89    H    ASN  22           HN   ASN  22  -2.229  -6.454  -6.578
   90    HA   ASN  22           HA   ASN  22  -0.254  -6.529  -7.155
   91    QB   ASN  22           QB   ASN  22  -0.342  -4.412  -8.045
   92    HA   PRO  23           HA   PRO  23   2.643  -6.195  -3.700
   93    QB   PRO  23           QB   PRO  23   4.323  -7.650  -4.685
   94    QG   PRO  23           QG   PRO  23   3.315  -8.654  -6.500
   95    QD   PRO  23           QD   PRO  23   2.667  -6.461  -7.628
   96    H    HIS  24           HN   HIS  24   4.212  -4.782  -2.914
   97    HA   HIS  24           HA   HIS  24   5.670  -3.213  -4.835
   98    HD1  HIS  24           HD1  HIS  24   3.658  -2.706  -1.324
   99    HD2  HIS  24           HD2  HIS  24   1.213  -1.849  -4.627
  100    HE1  HIS  24           HE1  HIS  24   1.257  -2.618  -0.460
  101    QB   HIS  24           QB   HIS  24   4.327  -1.397  -4.295
  102    H    CYS  25           HN   CYS  25   7.503  -2.139  -3.847
  103    HA   CYS  25           HA   CYS  25   8.313  -3.437  -1.453
  104    QB   CYS  25           QB   CYS  25   9.864  -2.477  -3.068
  105    H    GLY  26           HN   GLY  26   8.507  -2.518   0.650
  106    QA   GLY  26           QA   GLY  26   7.247  -0.581   1.599
  107    H    SER  27           HN   SER  27   8.069   1.671   2.441
  108    HA   SER  27           HA   SER  27  10.921   1.576   2.158
  109    QB   SER  27           QB   SER  27  10.231   3.812   2.195
  110    H    ASN  28           HN   ASN  28  11.366  -0.138   3.560
  111    HA   ASN  28           HA   ASN  28  11.941   0.731   6.196
  112    QB   ASN  28           QB   ASN  28   9.973  -1.166   6.067
  113    H    GLY  29           HN   GLY  29  11.381  -2.070   3.977
  114    QA   GLY  29           QA   GLY  29  13.754  -3.019   3.814
  115    H    GLU  30           HN   GLU  30  10.910  -3.553   2.749
  116    HA   GLU  30           HA   GLU  30  11.223  -6.367   2.666
  117    QB   GLU  30           QB   GLU  30   9.484  -5.590   4.596
  118    QG   GLU  30           QG   GLU  30  10.060  -7.920   3.884
  119    H    THR  31           HN   THR  31   9.166  -7.398   1.661
  120    HA   THR  31           HA   THR  31   8.214  -5.600  -0.428
  121    HB   THR  31           HB   THR  31   7.827  -8.603  -0.029
  122    QG2  THR  31           QG2  THR  31   7.403  -7.664  -2.298
  123    OH   TYR  32           OH   TYR  32   4.592  -1.342   6.333
  124    H    TYR  32           HN   TYR  32   6.444  -4.413   0.039
  125    HA   TYR  32           HA   TYR  32   4.571  -5.391   1.996
  126    QB   TYR  32           QB   TYR  32   4.381  -3.027   0.542
  127    QB   TYR  32           QB   TYR  32   4.381  -3.027   0.542
  128    H    GLY  33           HN   GLY  33   2.419  -6.008   1.681
  129    QA   GLY  33           QA   GLY  33   1.341  -7.275   0.074
  130    H    ASN  34           HN   ASN  34  -1.042  -6.177  -0.193
  131    HA   ASN  34           HA   ASN  34  -1.064  -5.049  -2.822
  132    QB   ASN  34           QB   ASN  34  -3.327  -5.339  -1.628
  133    H    LYS  35           HN   LYS  35  -2.812  -3.209  -2.735
  134    HA   LYS  35           HA   LYS  35  -1.737  -0.916  -1.524
  135    QB   LYS  35           QB   LYS  35  -4.056  -1.116  -2.911
  136    QG   LYS  35           QG   LYS  35  -2.261   0.469  -3.508
  137    QD   LYS  35           QD   LYS  35  -4.209   1.808  -3.641
  138    QE   LYS  35           QE   LYS  35  -4.228   2.596  -1.504
  139    H    CYS  36           HN   CYS  36  -4.635  -2.943  -0.717
  140    HA   CYS  36           HA   CYS  36  -5.512  -1.259   1.312
  141    QB   CYS  36           QB   CYS  36  -6.303  -3.776   0.840
  142    H    ALA  37           HN   ALA  37  -3.534  -4.306   1.526
  143    HA   ALA  37           HA   ALA  37  -3.050  -4.170   4.254
  144    QB   ALA  37           QB   ALA  37  -1.651  -5.652   2.871
  145    H    PHE  38           HN   PHE  38  -1.419  -2.532   1.498
  146    HA   PHE  38           HA   PHE  38   0.753  -1.601   2.963
  147    HZ   PHE  38           HZ   PHE  38   4.176   2.828   0.655
  148    QB   PHE  38           QB   PHE  38  -0.146  -1.001   0.502
  149    QB   PHE  38           QB   PHE  38  -0.146  -1.001   0.502
  150    H    CYS  39           HN   CYS  39  -2.135   0.374   1.917
  151    HA   CYS  39           HA   CYS  39  -1.370   2.515   3.518
  152    QB   CYS  39           QB   CYS  39  -3.511   2.483   2.116
  153    H    LYS  40           HN   LYS  40  -3.604  -0.246   4.223
  154    HA   LYS  40           HA   LYS  40  -4.473   0.601   6.689
  155    QB   LYS  40           QB   LYS  40  -4.328  -2.050   6.208
  156    QG   LYS  40           QG   LYS  40  -6.357  -1.032   5.448
  157    QD   LYS  40           QD   LYS  40  -6.808  -0.825   7.803
  158    QE   LYS  40           QE   LYS  40  -8.306  -2.598   7.272
  159    H    ALA  41           HN   ALA  41  -1.372  -1.003   5.828
  160    HA   ALA  41           HA   ALA  41  -0.550  -1.308   8.525
  161    QB   ALA  41           QB   ALA  41   1.069  -1.800   6.709
  162    H    VAL  42           HN   VAL  42   0.437   0.979   5.882
  163    HA   VAL  42           HA   VAL  42   2.096   2.562   7.253
  164    HB   VAL  42           HB   VAL  42   0.007   3.115   5.109
  165    QG1  VAL  42           QG1  VAL  42   1.299   5.151   5.509
  166    QG2  VAL  42           QG2  VAL  42   2.201   2.432   4.276
  167    QQG  VAL  42           QQG  VAL  42   1.785   3.776   4.955
  168    H    MET  43           HN   MET  43  -1.443   2.580   7.610
  169    HA   MET  43           HA   MET  43  -1.670   5.110   8.611
  170    QB   MET  43           QB   MET  43  -3.593   3.785   8.679
  171    QG   MET  43           QG   MET  43  -3.355   2.141  10.396
  172    QE   MET  43           QE   MET  43  -4.714   2.259  13.048
  173    H    LYS  44           HN   LYS  44  -0.921   2.123  10.547
  174    HA   LYS  44           HA   LYS  44  -0.314   3.765  12.847
  175    QB   LYS  44           QB   LYS  44  -0.994   1.291  12.795
  176    QG   LYS  44           QG   LYS  44   0.689   1.768  14.544
  177    QD   LYS  44           QD   LYS  44   1.256  -0.433  14.523
  178    QE   LYS  44           QE   LYS  44  -0.744  -0.873  13.141
  179    H    SER  45           HN   SER  45   1.413   1.132  11.057
  180    HA   SER  45           HA   SER  45   3.475   0.526  11.168
  181    QB   SER  45           QB   SER  45   3.491   2.534   9.363
  182    H    GLY  46           HN   GLY  46   4.254   4.060  11.154
  183    QA   GLY  46           QA   GLY  46   5.845   3.911  13.235
  184    H    GLY  47           HN   GLY  47   5.619   5.312  10.366
  185    QA   GLY  47           QA   GLY  47   6.259   7.739  10.901
  186    H    LYS  48           HN   LYS  48   5.397   7.505   8.256
  187    HA   LYS  48           HA   LYS  48   6.113   7.643   6.204
  188    QB   LYS  48           QB   LYS  48   8.679   8.005   6.644
  189    QG   LYS  48           QG   LYS  48   7.601  10.006   7.398
  190    QD   LYS  48           QD   LYS  48   7.633  10.166   4.924
  191    QE   LYS  48           QE   LYS  48   6.145  11.852   5.709
  192    H    ILE  49           HN   ILE  49   5.468   5.804   5.280
  193    HA   ILE  49           HA   ILE  49   7.405   3.666   5.224
  194    HB   ILE  49           HB   ILE  49   4.559   2.907   5.659
  195    QG1  ILE  49           QG1  ILE  49   5.950   3.187   7.929
  196    QG2  ILE  49           QG2  ILE  49   6.332   1.211   5.832
  197    QD1  ILE  49           QD1  ILE  49   4.129   4.622   7.641
  198    H    ASN  50           HN   ASN  50   7.220   5.493   3.257
  199    HA   ASN  50           HA   ASN  50   5.146   5.268   1.448
  200    QB   ASN  50           QB   ASN  50   7.663   6.230   0.898
  201    H    LEU  51           HN   LEU  51   5.431   4.530  -0.902
  202    HA   LEU  51           HA   LEU  51   6.737   1.908  -0.962
  203    HG   LEU  51           HG   LEU  51   4.984   3.667  -3.676
  204    QB   LEU  51           QB   LEU  51   4.559   1.852  -1.726
  205    QD1  LEU  51           QD1  LEU  51   5.361   1.529  -4.789
  206    QD2  LEU  51           QD2  LEU  51   2.708   2.779  -3.683
  207    QQD  LEU  51           QQD  LEU  51   4.040   2.124  -4.191
  208    H    LYS  52           HN   LYS  52   7.783   1.414  -3.163
  209    HA   LYS  52           HA   LYS  52   8.486   3.809  -4.632
  210    QB   LYS  52           QB   LYS  52  10.674   2.733  -3.465
  211    QG   LYS  52           QG   LYS  52  10.032   5.133  -3.497
  212    QD   LYS  52           QD   LYS  52  11.448   4.680  -1.572
  213    QE   LYS  52           QE   LYS  52   9.568   5.008  -0.227
  214    H    HIS  53           HN   HIS  53  10.305   0.707  -4.389
  215    HA   HIS  53           HA   HIS  53  10.006   0.498  -7.255
  216    HD1  HIS  53           HD1  HIS  53  12.280   1.451  -4.683
  217    HD2  HIS  53           HD2  HIS  53  12.652  -2.710  -4.457
  218    HE1  HIS  53           HE1  HIS  53  13.849   0.990  -2.724
  219    QB   HIS  53           QB   HIS  53  11.680  -1.033  -6.841
  220    NH1  ARG  54           NH1  ARG  54   5.810  -6.264  -6.775
  221    NH2  ARG  54           NH2  ARG  54   4.916  -7.437  -8.566
  222    H    ARG  54           HN   ARG  54   9.169  -1.250  -8.436
  223    HA   ARG  54           HA   ARG  54   6.954  -2.468  -7.081
  224    QB   ARG  54           QB   ARG  54   7.392  -2.117  -9.744
  225    QG   ARG  54           QG   ARG  54   5.114  -2.539  -9.234
  226    QD   ARG  54           QD   ARG  54   5.925  -4.724 -10.030
  227    H    GLY  55           HN   GLY  55   7.578  -4.368  -5.974
  228    QA   GLY  55           QA   GLY  55   8.686  -6.437  -7.027
  229    H    LYS  56           HN   LYS  56  10.493  -7.734  -5.864
  230    HA   LYS  56           HA   LYS  56  10.096  -7.400  -3.067
  231    QB   LYS  56           QB   LYS  56  11.298  -9.289  -3.503
  232    QG   LYS  56           QG   LYS  56  12.903  -8.585  -5.235
  233    QD   LYS  56           QD   LYS  56  13.897  -9.785  -3.295
  234    QE   LYS  56           QE   LYS  56  15.634  -9.090  -4.819
  235    H    CYS  57           HN   CYS  57  10.909  -5.898  -1.723
  236    HA   CYS  57           HA   CYS  57  12.458  -3.807  -2.797
  237    QB   CYS  57           QB   CYS  57  11.454  -4.056  -0.332
   
  DONE!