*HEADER    METAL BINDING PROTEIN                   20-NOV-03   1V4Z              
*TITLE     SOLUTION STRUCTURE OF THE N-TERMINAL FRAGMENT OF S100C/A11            
*TITLE    2 PROTEIN                                                              
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CALGIZZARIN;                                               
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: N-TERMINAL FRAGMENT;                                       
*COMPND   5 SYNONYM: S100C PROTEIN, MLN 70, S100C/A11;                           
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE SEQUENCE OF THE PEPTIDE WAS CHEMICALLY            
*SOURCE   4 SYNTHESIZED. THE SEQUENCE OF THE PEPTIDE IS NATURALLY                
*SOURCE   5 FOUND IN HOMO SAPIENS (HUMAN)                                        
*KEYWDS    ALPHA-HELIX                                                           
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    T.KOUNO, M.MIZUGUCHI, M.SAKAGUCHI, E.MAKINO, N.HUH, K.KAWANO          
*REVDAT   1   22-MAR-05 1V4Z    0                                                

set message=off echo=off end

assign (resid   1 and name   HN) (resid   1 and name  HB1)  3.58  0.71  0.71
assign (resid   1 and name   HN) (resid   1 and name  HB2)  3.35  0.65  0.65
assign (resid   1 and name   HN) (resid   1 and name  HG*)  3.56  0.81  0.81
assign (resid   2 and name   HN) (resid   1 and name   HA)  2.79  0.53  0.52
assign (resid   2 and name   HN) (resid   1 and name  HB2)  3.75  0.75  0.75
assign (resid   2 and name   HN) (resid   1 and name  HG*)  4.01  0.94  0.94
assign (resid   2 and name   HN) (resid   2 and name   HB)  2.87  0.55  0.54
assign (resid   2 and name   HN) (resid   2 and name HD1*)  4.45  1.16  1.15
assign (resid   2 and name   HN) (resid   2 and name HG11)  3.48  0.68  0.68
assign (resid   2 and name   HN) (resid   2 and name HG12)  3.33  0.65  0.65
assign (resid   2 and name   HN) (resid   2 and name HG2*)  3.75  0.94  0.93
assign (resid   3 and name   HA) (resid   3 and name  HB*)  2.58  0.64  0.63
assign (resid   3 and name   HN) (resid   2 and name   HA)  2.55  0.48  0.48
assign (resid   3 and name   HN) (resid   2 and name   HB)  3.43  0.67  0.67
assign (resid   3 and name   HN) (resid   2 and name HG12)  4.21  0.91  0.91
assign (resid   3 and name   HN) (resid   2 and name HG2*)  3.66  0.92  0.92
assign (resid   3 and name   HN) (resid   3 and name  HB*)  3.20  0.74  0.73
assign (resid   4 and name   HA) (resid   4 and name  HB1)  2.68  0.54  0.54
assign (resid   4 and name   HA) (resid   4 and name  HB2)  2.10  0.40  0.40
assign (resid   4 and name   HA) (resid   5 and name  HD*)  2.25  0.55  0.54
assign (resid   4 and name   HA) (resid   5 and name  HG2)  3.65  0.84  0.84
assign (resid   4 and name   HN) (resid   2 and name   HA)  4.46  1.01  1.02
assign (resid   4 and name   HN) (resid   2 and name HG2*)  4.39  1.13  1.13
assign (resid   4 and name   HN) (resid   3 and name   HA)  3.76  0.76  0.76
assign (resid   4 and name   HN) (resid   3 and name  HB*)  3.49  0.80  0.79
assign (resid   4 and name   HN) (resid   3 and name   HN)  3.54  0.70  0.70
assign (resid   4 and name   HN) (resid   4 and name  HB1)  3.60  0.71  0.71
assign (resid   4 and name   HN) (resid   4 and name  HB2)  3.41  0.67  0.67
assign (resid   4 and name   HN) (resid   7 and name  HB*)  3.71  0.85  0.85
assign (resid   4 and name   HN) (resid   7 and name  HG*)  4.24  1.02  1.01
assign (resid   5 and name   HA) (resid   8 and name   HB)  3.10  0.65  0.65
assign (resid   5 and name   HA) (resid   8 and name HG2*)  4.13  1.20  1.20
assign (resid   6 and name   HA) (resid   9 and name  HB*)  3.17  0.77  0.77
assign (resid   6 and name   HA) (resid   6 and name HG2*)  2.61  0.72  0.72
assign (resid   6 and name   HN) (resid   4 and name  HB1)  3.92  0.81  0.80
assign (resid   6 and name   HN) (resid   5 and name   HA)  3.45  0.68  0.67
assign (resid   6 and name   HN) (resid   5 and name  HB2)  3.87  0.79  0.79
assign (resid   6 and name   HN) (resid   5 and name  HD*)  3.62  0.83  0.83
assign (resid   6 and name   HN) (resid   5 and name  HG1)  3.50  0.69  0.69
assign (resid   6 and name   HN) (resid   5 and name  HG2)  3.23  0.62  0.62
assign (resid   6 and name   HN) (resid   6 and name   HA)  3.25  0.62  0.62
assign (resid   6 and name   HN) (resid   6 and name   HB)  3.48  0.69  0.69
assign (resid   6 and name   HN) (resid   6 and name HG2*)  3.12  0.79  0.79
assign (resid   7 and name   HA) (resid  10 and name  HB*)  2.82  0.69  0.69
assign (resid   7 and name   HA) (resid   7 and name  HB*)  2.57  0.63  0.63
assign (resid   7 and name   HA) (resid   7 and name  HG*)  2.86  0.70  0.70
assign (resid   7 and name   HN) (resid   8 and name   HN)  2.90  0.55  0.55
assign (resid   7 and name   HN) (resid   6 and name   HA)  3.04  0.58  0.58
assign (resid   7 and name   HN) (resid   6 and name   HB)  3.29  0.63  0.64
assign (resid   7 and name   HN) (resid   6 and name HG2*)  3.81  0.95  0.95
assign (resid   7 and name   HN) (resid   6 and name   HN)  3.17  0.60  0.60
assign (resid   7 and name   HN) (resid   7 and name   HA)  2.52  0.48  0.48
assign (resid   7 and name   HN) (resid   7 and name  HB*)  2.79  0.65  0.65
assign (resid   7 and name   HN) (resid   7 and name  HG*)  3.06  0.70  0.70
assign (resid   8 and name   HA) (resid   8 and name HG2*)  2.71  0.74  0.74
assign (resid   8 and name   HA) (resid  11 and name  HB1)  3.25  0.70  0.69
assign (resid   8 and name   HA) (resid  11 and name  HB2)  3.54  0.79  0.79
assign (resid   8 and name   HB) (resid   8 and name   HA)  2.56  0.52  0.52
assign (resid   8 and name   HN) (resid   8 and name   HA)  2.83  0.54  0.53
assign (resid   8 and name   HN) (resid   8 and name   HB)  2.71  0.51  0.51
assign (resid   8 and name   HN) (resid   8 and name HG2*)  3.32  0.84  0.84
assign (resid   8 and name   HN) (resid   9 and name   HN)  2.76  0.52  0.52
assign (resid   8 and name   HN) (resid   7 and name  HB*)  3.16  0.72  0.72
assign (resid   8 and name   HN) (resid   7 and name  HG*)  3.68  0.85  0.85
assign (resid   9 and name   HA) (resid   9 and name  HB*)  2.63  0.64  0.65
assign (resid   9 and name   HA) (resid   9 and name  HG*)  2.94  0.71  0.71
assign (resid   9 and name   HA) (resid  12 and name   HB)  2.95  0.61  0.61
assign (resid   9 and name   HA) (resid  12 and name HD1*)  3.55  0.96  0.96
assign (resid   9 and name   HA) (resid  12 and name HG11)  4.18  1.12  1.12
assign (resid   9 and name   HA) (resid  12 and name HG2*)  4.33  1.31  1.32
assign (resid   9 and name   HN) (resid   8 and name   HB)  3.03  0.58  0.57
assign (resid   9 and name   HN) (resid   8 and name HG2*)  3.75  0.94  0.94
assign (resid   9 and name   HN) (resid   9 and name   HA)  2.62  0.50  0.50
assign (resid   9 and name   HN) (resid   9 and name  HB*)  2.71  0.63  0.63
assign (resid   9 and name   HN) (resid   9 and name  HG*)  3.16  0.73  0.72
assign (resid   9 and name   HN) (resid   6 and name   HA)  4.19  0.90  0.90
assign (resid  10 and name   HA) (resid  10 and name  HD*)  3.38  0.84  0.84
assign (resid  10 and name   HA) (resid  10 and name  HG*)  2.99  0.73  0.73
assign (resid  10 and name   HA) (resid  13 and name  HB*)  3.04  0.75  0.75
assign (resid  10 and name  HD*) (resid  10 and name  HB*)  3.08  0.87  0.86
assign (resid  10 and name   HE) (resid  10 and name  HB*)  4.15  0.98  0.99
assign (resid  10 and name   HE) (resid  10 and name  HG*)  4.20  1.00  1.00
assign (resid  10 and name   HN) (resid   9 and name   HA)  2.81  0.54  0.54
assign (resid  10 and name   HN) (resid   9 and name  HB*)  3.08  0.71  0.70
assign (resid  10 and name   HN) (resid   9 and name  HG*)  3.87  0.90  0.89
assign (resid  10 and name   HN) (resid   9 and name   HN)  2.88  0.54  0.54
assign (resid  10 and name   HN) (resid  10 and name   HA)  2.96  0.56  0.56
assign (resid  10 and name   HN) (resid  10 and name  HB*)  2.71  0.64  0.63
assign (resid  10 and name   HN) (resid  10 and name  HD*)  4.08  0.96  0.96
assign (resid  10 and name   HN) (resid  10 and name  HG*)  3.23  0.74  0.74
assign (resid  10 and name   HN) (resid   7 and name   HA)  3.00  0.57  0.57
assign (resid  11 and name   HA) (resid  14 and name  HB1)  3.21  0.69  0.69
assign (resid  11 and name   HN) (resid   8 and name   HA)  3.39  0.66  0.66
assign (resid  11 and name   HN) (resid   8 and name HG2*)  4.20  1.07  1.06
assign (resid  11 and name   HN) (resid  10 and name   HA)  2.96  0.56  0.56
assign (resid  11 and name   HN) (resid  10 and name  HB*)  3.09  0.71  0.71
assign (resid  11 and name   HN) (resid  10 and name   HN)  2.79  0.53  0.52
assign (resid  11 and name   HN) (resid  11 and name   HA)  3.01  0.57  0.58
assign (resid  11 and name   HN) (resid  11 and name  HB1)  2.98  0.57  0.57
assign (resid  11 and name   HN) (resid  11 and name  HB2)  3.20  0.62  0.62
assign (resid  12 and name   HA) (resid  12 and name   HB)  2.66  0.54  0.53
assign (resid  12 and name   HA) (resid  12 and name HG11)  3.13  0.66  0.66
assign (resid  12 and name   HA) (resid  12 and name HG12)  2.92  0.60  0.60
assign (resid  12 and name   HA) (resid  12 and name HG2*)  2.87  0.78  0.78
assign (resid  12 and name   HA) (resid  15 and name   HG)  3.56  0.81  0.81
assign (resid  12 and name   HN) (resid   9 and name   HA)  3.09  0.59  0.59
assign (resid  12 and name   HN) (resid  11 and name   HA)  3.19  0.61  0.61
assign (resid  12 and name   HN) (resid  11 and name  HB1)  3.26  0.63  0.63
assign (resid  12 and name   HN) (resid  11 and name  HB2)  3.42  0.67  0.67
assign (resid  12 and name   HN) (resid  11 and name   HN)  2.95  0.56  0.56
assign (resid  12 and name   HN) (resid  12 and name   HA)  2.83  0.54  0.54
assign (resid  12 and name   HN) (resid  12 and name   HB)  2.56  0.48  0.48
assign (resid  12 and name   HN) (resid  12 and name HD1*)  3.77  0.94  0.94
assign (resid  12 and name   HN) (resid  12 and name HG11)  2.85  0.54  0.54
assign (resid  12 and name   HN) (resid  12 and name HG12)  3.01  0.57  0.58
assign (resid  13 and name   HA) (resid  13 and name  HB*)  2.68  0.66  0.66
assign (resid  13 and name   HA) (resid  13 and name  HG1)  3.26  0.70  0.70
assign (resid  13 and name   HA) (resid  13 and name  HG2)  3.07  0.64  0.64
assign (resid  13 and name   HA) (resid  16 and name   HB)  3.80  0.91  0.92
assign (resid  13 and name   HA) (resid  16 and name HD1*)  3.76  1.04  1.04
assign (resid  13 and name   HA) (resid  16 and name HG11)  3.27  0.70  0.70
assign (resid  13 and name   HA) (resid  16 and name HG12)  3.96  0.99  1.00
assign (resid  13 and name   HA) (resid  16 and name HG2*)  3.68  1.01  1.01
assign (resid  13 and name   HN) (resid  10 and name   HA)  3.89  0.80  0.80
assign (resid  13 and name   HN) (resid  12 and name   HA)  2.96  0.56  0.56
assign (resid  13 and name   HN) (resid  12 and name   HB)  2.89  0.55  0.55
assign (resid  13 and name   HN) (resid  12 and name HD1*)  4.26  1.09  1.09
assign (resid  13 and name   HN) (resid  12 and name HG11)  3.81  0.77  0.77
assign (resid  13 and name   HN) (resid  12 and name HG12)  4.04  0.85  0.85
assign (resid  13 and name   HN) (resid  12 and name HG2*)  3.33  0.84  0.84
assign (resid  13 and name   HN) (resid  12 and name   HN)  2.75  0.52  0.52
assign (resid  13 and name   HN) (resid  13 and name   HA)  2.73  0.52  0.52
assign (resid  13 and name   HN) (resid  13 and name  HB*)  2.71  0.63  0.63
assign (resid  13 and name   HN) (resid  13 and name  HG1)  3.15  0.60  0.60
assign (resid  13 and name   HN) (resid  13 and name  HG2)  3.41  0.67  0.67
assign (resid  13 and name   HN) (resid  14 and name   HN)  2.88  0.55  0.55
assign (resid  14 and name   HA) (resid  14 and name  HB1)  2.46  0.49  0.49
assign (resid  14 and name   HA) (resid  14 and name  HB2)  2.37  0.47  0.47
assign (resid  14 and name   HA) (resid  17 and name  HB*)  2.51  0.70  0.70
assign (resid  14 and name   HN) (resid  11 and name   HA)  3.83  0.79  0.79
assign (resid  14 and name   HN) (resid  13 and name  HB*)  3.22  0.74  0.74
assign (resid  14 and name   HN) (resid  13 and name  HG1)  4.16  0.89  0.88
assign (resid  14 and name   HN) (resid  13 and name  HG2)  4.18  0.90  0.90
assign (resid  14 and name   HN) (resid  14 and name   HA)  3.25  0.62  0.62
assign (resid  14 and name   HN) (resid  14 and name  HB1)  3.25  0.62  0.62
assign (resid  14 and name   HN) (resid  14 and name  HB2)  2.88  0.54  0.55
assign (resid  15 and name   HA) (resid  15 and name  HB1)  2.82  0.58  0.57
assign (resid  15 and name   HA) (resid  15 and name  HB2)  3.02  0.62  0.62
assign (resid  15 and name   HA) (resid  15 and name HD2*)  2.83  0.77  0.77
assign (resid  15 and name   HA) (resid  15 and name   HG)  2.85  0.58  0.58
assign (resid  15 and name   HN) (resid  12 and name   HA)  3.48  0.69  0.69
assign (resid  15 and name   HN) (resid  14 and name  HB1)  4.00  0.83  0.83
assign (resid  15 and name   HN) (resid  15 and name   HA)  3.05  0.58  0.58
assign (resid  15 and name   HN) (resid  15 and name  HB1)  3.28  0.64  0.63
assign (resid  15 and name   HN) (resid  15 and name  HB2)  2.77  0.52  0.52
assign (resid  15 and name   HN) (resid  15 and name HD1*)  3.81  0.95  0.95
assign (resid  15 and name   HN) (resid  15 and name HD2*)  3.86  0.97  0.96
assign (resid  15 and name   HN) (resid  15 and name   HG)  2.91  0.55  0.55
assign (resid  15 and name   HN) (resid  16 and name   HN)  2.56  0.48  0.48
assign (resid  16 and name   HA) (resid  16 and name HG12)  3.23  0.69  0.69
assign (resid  16 and name   HA) (resid  16 and name HG2*)  2.70  0.74  0.74
assign (resid  16 and name   HN) (resid  13 and name   HA)  3.71  0.74  0.75
assign (resid  16 and name   HN) (resid  15 and name   HA)  3.45  0.68  0.67
assign (resid  16 and name   HN) (resid  15 and name  HB1)  3.62  0.72  0.72
assign (resid  16 and name   HN) (resid  15 and name  HB2)  3.31  0.64  0.64
assign (resid  16 and name   HN) (resid  15 and name   HG)  4.04  0.85  0.84
assign (resid  16 and name   HN) (resid  16 and name   HA)  2.58  0.48  0.48
assign (resid  16 and name   HN) (resid  16 and name   HB)  2.91  0.55  0.55
assign (resid  16 and name   HN) (resid  16 and name HD1*)  3.69  0.93  0.93
assign (resid  16 and name   HN) (resid  16 and name HG11)  2.96  0.56  0.56
assign (resid  16 and name   HN) (resid  16 and name HG12)  3.12  0.60  0.60
assign (resid  17 and name   HN) (resid  16 and name HG2*)  3.15  0.80  0.80
assign (resid  17 and name   HN) (resid  17 and name   HA)  2.96  0.56  0.56
assign (resid  17 and name   HN) (resid  17 and name  HB*)  3.06  0.79  0.79

set message=on echo=on end


  Entry H atom name         Submitted Coord H atom name
    1    H    LYS   1           HT1      LYS   1 -13.462   3.694  -3.225
    2    HA   LYS   1           HA       LYS   1 -10.996   3.319  -3.050
    3   1HB   LYS   1          HB2       LYS   1 -10.829   5.135  -1.367
    4   2HB   LYS   1          HB1       LYS   1 -12.157   5.419  -2.488
    5   1HG   LYS   1          HG2       LYS   1 -13.039   3.853  -0.195
    6   2HG   LYS   1          HG1       LYS   1 -12.317   5.379   0.312
    7   1HD   LYS   1          HD2       LYS   1 -14.296   5.332  -1.954
    8   2HD   LYS   1          HD1       LYS   1 -14.865   5.319  -0.284
    9   1HE   LYS   1          HE2       LYS   1 -14.038   7.459   0.158
   10   2HE   LYS   1          HE1       LYS   1 -12.800   7.350  -1.109
   11   1HZ   LYS   1          HZ1       LYS   1 -14.666   8.748  -1.806
   12   2HZ   LYS   1          HZ2       LYS   1 -15.737   7.449  -1.578
   13   3HZ   LYS   1          HZ3       LYS   1 -14.538   7.366  -2.780
   14    H    ILE   2           HN       ILE   2  -9.279   2.590  -1.725
   15    HA   ILE   2           HA       ILE   2  -8.214   1.112  -0.235
   16    HB   ILE   2           HB       ILE   2 -10.473   2.079   1.516
   17   1HG1  ILE   2          HG12      ILE   2  -9.348   4.007   0.500
   18   2HG1  ILE   2          HG11      ILE   2  -8.886   3.889   2.194
   19   1HG2  ILE   2          HG21      ILE   2  -7.912   1.779   2.808
   20   2HG2  ILE   2          HG22      ILE   2  -8.349   0.283   1.982
   21   3HG2  ILE   2          HG23      ILE   2  -9.438   0.978   3.183
   22   1HD1  ILE   2          HD11      ILE   2  -7.047   2.306   0.681
   23   2HD1  ILE   2          HD12      ILE   2  -6.721   3.776   1.598
   24   3HD1  ILE   2          HD13      ILE   2  -7.180   3.881  -0.101
   25    H    SER   3           HN       SER   3  -9.568  -0.382  -1.889
   26    HA   SER   3           HA       SER   3 -11.753  -1.961  -0.901
   27   1HB   SER   3          HB2       SER   3 -11.085  -3.449  -2.806
   28   2HB   SER   3          HB1       SER   3 -11.206  -1.755  -3.266
   29    HG   SER   3           HG       SER   3  -9.281  -2.487  -4.059
   30    H    SER   4           HN       SER   4  -8.224  -2.690  -1.025
   31    HA   SER   4           HA       SER   4  -8.682  -4.728   1.133
   32   1HB   SER   4          HB2       SER   4  -7.003  -6.114  -0.061
   33   2HB   SER   4          HB1       SER   4  -8.395  -5.766  -1.082
   34    HG   SER   4           HG       SER   4  -7.164  -4.605  -2.349
   35    HA   PRO   5           HA       PRO   5  -5.390  -2.739   3.284
   36   1HB   PRO   5          HB2       PRO   5  -4.310  -4.863   4.637
   37   2HB   PRO   5          HB1       PRO   5  -5.860  -4.117   5.077
   38   1HG   PRO   5          HG2       PRO   5  -5.331  -6.603   3.521
   39   2HG   PRO   5          HG1       PRO   5  -6.569  -6.281   4.745
   40   1HD   PRO   5          HD2       PRO   5  -7.088  -6.270   2.083
   41   2HD   PRO   5          HD1       PRO   5  -7.975  -5.260   3.246
   42    H    THR   6           HN       THR   6  -4.671  -5.535   1.243
   43    HA   THR   6           HA       THR   6  -1.828  -5.521   1.285
   44    HB   THR   6           HB       THR   6  -2.145  -6.506  -1.043
   45    HG1  THR   6           HG1      THR   6  -3.916  -5.757  -1.912
   46   1HG2  THR   6          HG21      THR   6  -2.269  -7.829   1.093
   47   2HG2  THR   6          HG22      THR   6  -3.216  -8.511  -0.230
   48   3HG2  THR   6          HG23      THR   6  -4.020  -7.616   1.059
   49    H    GLU   7           HN       GLU   7  -4.125  -3.481  -0.506
   50    HA   GLU   7           HA       GLU   7  -2.278  -2.208  -2.288
   51   1HB   GLU   7          HB2       GLU   7  -4.874  -1.324  -0.981
   52   2HB   GLU   7          HB1       GLU   7  -4.085  -0.420  -2.273
   53   1HG   GLU   7          HG2       GLU   7  -4.778  -3.347  -2.574
   54   2HG   GLU   7          HG1       GLU   7  -5.929  -2.073  -2.975
   55    H    THR   8           HN       THR   8  -3.377  -1.324   1.008
   56    HA   THR   8           HA       THR   8  -1.868   1.100   1.247
   57    HB   THR   8           HB       THR   8  -2.446  -0.690   3.589
   58    HG1  THR   8           HG1      THR   8  -4.426   0.607   2.015
   59   1HG2  THR   8          HG21      THR   8  -1.604   1.778   3.535
   60   2HG2  THR   8          HG22      THR   8  -2.864   1.320   4.683
   61   3HG2  THR   8          HG23      THR   8  -3.291   2.153   3.189
   62    H    GLU   9           HN       GLU   9  -1.100  -2.305   2.034
   63    HA   GLU   9           HA       GLU   9   1.400  -1.874   3.338
   64   1HB   GLU   9          HB2       GLU   9   0.152  -4.096   1.730
   65   2HB   GLU   9          HB1       GLU   9   1.795  -4.261   2.349
   66   1HG   GLU   9          HG2       GLU   9   1.102  -4.207   4.582
   67   2HG   GLU   9          HG1       GLU   9  -0.414  -3.393   4.194
   68    H    ARG  10           HN       ARG  10   0.529  -2.092  -0.060
   69    HA   ARG  10           HA       ARG  10   3.239  -2.095  -1.104
   70   1HB   ARG  10          HB2       ARG  10   0.439  -1.899  -2.093
   71   2HB   ARG  10          HB1       ARG  10   1.684  -1.244  -3.155
   72   1HG   ARG  10          HG2       ARG  10   2.079  -3.948  -1.907
   73   2HG   ARG  10          HG1       ARG  10   1.042  -3.789  -3.324
   74   1HD   ARG  10          HD2       ARG  10   3.362  -2.275  -3.914
   75   2HD   ARG  10          HD1       ARG  10   3.939  -3.793  -3.203
   76    HE   ARG  10           HE       ARG  10   2.560  -3.536  -5.758
   77   1HH1  ARG  10          HH11      ARG  10   4.622  -5.634  -4.994
   78   2HH1  ARG  10          HH12      ARG  10   3.655  -7.070  -4.954
   79   1HH2  ARG  10          HH21      ARG  10   0.635  -5.353  -4.853
   80   2HH2  ARG  10          HH22      ARG  10   1.392  -6.910  -4.874
   81    H    CYS  11           HN       CYS  11   0.901   0.445  -0.257
   82    HA   CYS  11           HA       CYS  11   2.424   2.573  -1.582
   83   1HB   CYS  11          HB2       CYS  11   0.679   3.960  -0.853
   84   2HB   CYS  11          HB1       CYS  11  -0.129   2.406  -0.988
   85    HG   CYS  11           HG       CYS  11   0.626   3.817   1.678
   86    H    ILE  12           HN       ILE  12   2.343   1.110   1.622
   87    HA   ILE  12           HA       ILE  12   3.912   3.202   2.935
   88    HB   ILE  12           HB       ILE  12   3.193   0.330   3.633
   89   1HG1  ILE  12          HG12      ILE  12   2.101   2.906   4.781
   90   2HG1  ILE  12          HG11      ILE  12   1.350   2.097   3.414
   91   1HG2  ILE  12          HG21      ILE  12   5.187   0.950   4.872
   92   2HG2  ILE  12          HG22      ILE  12   3.811   1.032   5.971
   93   3HG2  ILE  12          HG23      ILE  12   4.489   2.513   5.296
   94   1HD1  ILE  12          HD11      ILE  12   1.200   0.012   4.819
   95   2HD1  ILE  12          HD12      ILE  12   0.223   1.351   5.421
   96   3HD1  ILE  12          HD13      ILE  12   1.760   0.965   6.194
   97    H    GLU  13           HN       GLU  13   4.542  -0.073   1.679
   98    HA   GLU  13           HA       GLU  13   7.320  -0.255   2.309
   99   1HB   GLU  13          HB2       GLU  13   5.431  -1.481   0.316
  100   2HB   GLU  13          HB1       GLU  13   7.154  -1.839   0.198
  101   1HG   GLU  13          HG2       GLU  13   7.193  -2.673   2.481
  102   2HG   GLU  13          HG1       GLU  13   5.515  -2.187   2.725
  103    H    SER  14           HN       SER  14   5.664   1.085  -0.572
  104    HA   SER  14           HA       SER  14   8.038   1.583  -2.122
  105   1HB   SER  14          HB2       SER  14   6.449   3.113  -3.349
  106   2HB   SER  14          HB1       SER  14   5.834   1.483  -3.128
  107    HG   SER  14           HG       SER  14   4.956   3.880  -2.107
  108    H    LEU  15           HN       LEU  15   6.198   3.598   0.195
  109    HA   LEU  15           HA       LEU  15   7.674   6.037  -0.183
  110   1HB   LEU  15          HB2       LEU  15   6.034   4.821   2.049
  111   2HB   LEU  15          HB1       LEU  15   6.789   6.402   2.237
  112    HG   LEU  15           HG       LEU  15   5.032   5.735  -0.133
  113   1HD1  LEU  15          HD11      LEU  15   4.191   7.116   2.433
  114   2HD1  LEU  15          HD12      LEU  15   3.795   5.444   2.038
  115   3HD1  LEU  15          HD13      LEU  15   3.170   6.757   1.040
  116   1HD2  LEU  15          HD21      LEU  15   4.820   8.232  -0.173
  117   2HD2  LEU  15          HD22      LEU  15   6.480   7.683  -0.400
  118   3HD2  LEU  15          HD23      LEU  15   5.967   8.317   1.164
  119    H    ILE  16           HN       ILE  16   8.218   3.195   1.874
  120    HA   ILE  16           HA       ILE  16  10.406   4.287   3.427
  121    HB   ILE  16           HB       ILE  16   9.476   1.486   2.720
  122   1HG1  ILE  16          HG12      ILE  16   9.376   2.838   5.413
  123   2HG1  ILE  16          HG11      ILE  16   8.119   3.142   4.218
  124   1HG2  ILE  16          HG21      ILE  16  11.559   2.286   4.766
  125   2HG2  ILE  16          HG22      ILE  16  11.891   1.455   3.246
  126   3HG2  ILE  16          HG23      ILE  16  10.936   0.658   4.495
  127   1HD1  ILE  16          HD11      ILE  16   7.905   1.145   5.971
  128   2HD1  ILE  16          HD12      ILE  16   8.863   0.298   4.756
  129   3HD1  ILE  16          HD13      ILE  16   7.298   0.986   4.323
  130    H    ALA  17           HN       ALA  17  10.258   2.315   0.442
  131    HA   ALA  17           HA       ALA  17  13.120   2.056   0.115
  132   1HB   ALA  17          HB1       ALA  17  10.768   1.864  -1.798
  133   2HB   ALA  17          HB2       ALA  17  11.512   0.534  -0.909
  134   3HB   ALA  17          HB3       ALA  17  12.409   1.347  -2.191