*HEADER    PEPTAIBOL                               31-JAN-01   1GQ0
*TITLE     SOLUTION STRUCTURE OF ANTIAMOEBIN I, A MEMBRANE
*TITLE    2 CHANNEL-FORMING POLYPEPTIDE; NMR, 20 STRUCTURES
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: ANTIAMOEBIN I;
*COMPND   3 CHAIN: A
*SOURCE    MOL_ID: 1;
*SOURCE   2 ORGANISM_SCIENTIFIC: EMERICELLIOPSIS SP.
*KEYWDS    PEPTAIBOL, ION CHANNEL, MEMBRANE POLYPEPTIDE, ANTIBIOTIC
*EXPDTA    NMR, 20 STRUCTURES
*AUTHOR    T.P.GALBRAITH,R.HARRIS,P.C.DRISCOLL,B.A.WALLACE
*REVDAT   1   03-DEC-01 1GQ0    0




!a combination of renum_checked.tbl and 150_roe.tbl
!Marked M for restraints from mardigras, H for restraints by hand
!Violations of hybrid1/hybrid2_chain_a.pdb omitted for third run
assign (resid    1 and  name HA*  )(resid    2 and  name HN   ) 3.5 1.0 1.0 !M !error added 
assign (resid    2 and  name HN   )(resid    2 and  name HA   ) 2.5 0.6 0.9 !M
assign (resid    2 and  name HN   )(resid    2 and  name HB2  ) 3.1 0.3 0.3 !H !R
assign (resid    2 and  name HN   )(resid    4 and  name HN   ) 3.5 0.4 0.4 !H
assign (resid    2 and  name HA   )(resid    2 and  name HB2  ) 3.0 0.3 0.3 !H !R swapped
assign (resid    2 and  name HA   )(resid    2 and  name HB1  ) 2.9 0.3 0.3 !H !R swapped
assign (resid    3 and  name HB1* )(resid    4 and  name HN   ) 3.6 0.8 0.8 !H !TBR
assign (resid    4 and  name HN   )(resid    4 and  (name HB1* or name HB2* )) 3.0 0.6 0.6 !H !TBR
assign (resid    4 and  name HN   )(resid    5 and  name HN   ) 2.5 1.0 1.0 !M !error added
assign (resid    4 and  name HB2* )(resid    5 and  name HN   ) 3.5 0.8 0.8 !H !R
assign (resid    5 and  name HN   )(resid    5 and  (name HB1* or name HB2* )) 3.2 1.3 2.0 !M !TBR
assign (resid    5 and  name HN   )(resid    6 and  name HN   ) 3.9 1.1 1.3 !M
assign (resid    5 and  name HB1* )(resid    6 and  name HN   ) 2.8 1.0 0.5 !M !R
assign (resid    6 and  name HN   )(resid    6 and  name HB1* ) 3.0 1.1 1.3 !M !TBR 
assign (resid    6 and  name HN   )(resid    6 and  name HB2* ) 3.2 0.8 2.0 !M !TBR
assign (resid    6 and  name HN   )(resid    7 and  name HN   ) 3.1 0.3 0.3 !H
assign (resid    6 and  name HB1B )(resid    7 and  name HN   ) 3.6 1.0 1.0 !M !R swapped
assign (resid    6 and  name HB2* )(resid    7 and  name HN   ) 3.5 0.9 1.7 !M
assign (resid    7 and  name HN   )(resid    7 and  name HA2  ) 2.8 0.6 0.6 !H !R swapped
assign (resid    7 and  name HN   )(resid    7 and  name HA1  ) 2.7 0.6 0.6 !H !R swapped
assign (resid    7 and  name HN   )(resid    8 and  name HN   ) 3.15 0.6 0.6 !H error x2
assign (resid    7 and  name HA2  )(resid    8 and  name HN   ) 3.3 0.3 0.3 !H !R swapped
assign (resid    7 and  name HA1  )(resid    8 and  name HN   ) 3.4 0.3 0.3 !H !R swapped
assign (resid    8 and  name HN   )(resid    8 and  name HA   ) 2.8 0.6 0.6 !H error x2
assign (resid    8 and  name HN   )(resid    8 and  name HB1  ) 3.1 0.4 1.1 !M !R or 2.6 0.6 0.6
assign (resid    8 and  name HN   )(resid    8 and  name HG   ) 2.5 1.0 1.0 !M !error added
assign (resid    8 and  name HN   )(resid    9 and  name HN   ) 3.05 0.6 0.6 !H error x2
assign (resid    8 and  name HA   )(resid    8 and  name HB1  ) 2.5 0.3 0.3 !H !R
assign (resid    8 and  name HA   )(resid    9 and  name HN   ) 2.8 0.6 0.6 !H
assign (resid    8 and  name HA   )(resid   10 and  name HN   ) 3.7 0.8 0.8 !H error x2
assign (resid    9 and  name HN   )(resid    9 and  name HB1* ) 3.0 0.6 0.6 !H !TBR error x2
assign (resid    9 and  name HN   )(resid    9 and  name HB2* ) 3.2 0.6 0.6 !H !TBR error x2
assign (resid   10 and  name HN   )(resid   10 and  name HB1* ) 4.0 1.2 2.0 !M !R
assign (resid   10 and  name HN   )(resid   10 and  name HB2* ) 3.1 0.4 0.8 !M !R
assign (resid   10 and  name HN   )(resid   11 and  name HD1  ) 3.5 0.4 0.4 !H !R or 2.8 0.3 0.3
assign (resid   10 and  name HN   )(resid   11 and  name HD2  ) 2.8 0.3 0.3 !H !R or 3.5 0.4 0.4
assign (resid   10 and  (name HB1* or name HB2* ))(resid   11 and  name HA   ) 4.8 1.0 1.0 !M !error added !TBR
assign (resid   11 and  name HA   )(resid   11 and  name HB1  ) 2.3 0.2 0.2 !H !R
assign (resid   11 and  name HA   )(resid   12 and  name HN   ) 3.4 0.6 0.6 !H
assign (resid   11 and  name HB2  )(resid   11 and  name HD1  ) 2.8 0.6 0.6 !H !R
assign (resid   11 and  name HB1  )(resid   12 and  name HN   ) 3.9 1.0 1.0 !M !R
assign (resid   11 and  name HG   )(resid   11 and  name HD2  ) 3.0 0.6 0.6 !H !R or 3.8 0.4 0.4 error x2
assign (resid   11 and  name HD2  )(resid   12 and  name HN   ) 3.7 1.2 1.9 !M !R swapped
assign (resid   12 and  name HN   )(resid   12 and  name HA   ) 3.0 0.6 0.6 !H
assign (resid   12 and  name HN   )(resid   12 and  name HB2  ) 2.5 0.3 0.3 !H !R
assign (resid   12 and  name HN   )(resid   12 and  name HG2  ) 3.0 0.3 0.3 !H !R
assign (resid   12 and  name HN   )(resid   13 and  name HN   ) 2.65 0.6 0.6 !H error x2
assign (resid   12 and  name HA   )(resid   12 and  name HB*  ) 2.7 0.6 0.6 !H !TBR error x2
assign (resid   12 and  name HA   )(resid   12 and  name HG2  ) 3.2 0.3 0.3 !H !R
assign (resid   12 and  name HA   )(resid   14 and  name HD1  ) 3.6 0.4 0.4 !H !R
assign (resid   12 and  name HB1  )(resid   13 and  name HN   ) 3.6 0.8 0.8 !H !R
assign (resid   13 and  name HN   )(resid   13 and  name HB1B ) 3.8 0.8 0.8 !H !R or 3.5 0.8 0.8
assign (resid   13 and  name HN   )(resid   13 and  name HB2* ) 2.9 0.6 0.6 !H
assign (resid   13 and  name HN   )(resid   14 and  name HD2  ) 3.3 0.3 0.3 !H !R or 2.6 0.6 0.6
assign (resid   13 and  name HB2* )(resid   14 and  name HA   ) 5.7 1.0 1.0 !M error added
assign (resid   14 and  name HA   )(resid   14 and  name HB1  ) 3.4 0.3 0.3 !H !TBR or 2.4 0.2 0.2
assign (resid   14 and  name HA   )(resid   14 and  name HB2  ) 2.4 0.2 0.2 !H !TBR or 3.4 0.3 0.3
assign (resid   14 and  name HA   )(resid   15 and  name HN   ) 3.4 0.6 0.6 !H error x2
assign (resid   14 and  name HB1  )(resid   14 and  name HD2  ) 3.2 0.3 0.3 !M? !R
assign (resid   14 and  name HG   )(resid   14 and  name HD2  ) 2.8 0.6 0.6 !H !R or 3.7 0.4 0.4 error x2
assign (resid   15 and  name HN   )(resid   15 and  name HB1* ) 3.3 0.5 1.6 !M !TBR (and below)
assign (resid   15 and  name HN   )(resid   15 and  name HB2* ) 2.8 0.6 0.6 !H !TBR or 2.4 0.4 0.4
assign (resid   15 and  name HN   )(resid   16 and  name HD1  ) 3.5 1.0 1.0 !M !error added !R
assign (resid   16 and  name HA   )(resid   17 and  name HN   ) 3.4 0.3 0.3 !H
assign (resid   16 and  name HB1  )(resid   16 and  name HG2  ) 2.9 0.3 0.3 !H !R or 3.7 0.4 0.4
assign (resid   16 and  name HD1  )(resid   17 and  name HN   ) 4.2 1.0 1.0 !M !error added !R
assign (resid   17 and  name HN   )(resid   17 and  name HA   ) 2.7 1.7 0.7 !M
assign (resid   17 and  name HN   )(resid   17 and  name H2   ) 3.0 0.6 0.6 !H !R error x2
assign (resid   17 and  name HA   )(resid   17 and  name H1   ) 3.4 0.6 0.6 !H !R error x2
assign (resid   17 and  name HB2  )(resid   17 and  name H1   ) 3.3 0.6 0.6 !H error x2 !R or 3.2 0.3 0.3
!all following restraints could be debatable
assign (resid    2 and  name HA   )(resid    4 and  name HN   ) 3.9 0.8 0.8 !H
assign (resid    4 and  name HN   )(resid    8 and  name HA   ) 3.8 0.8 0.8 !H 
assign (resid    7 and  name HA2  )(resid   10 and  name HN   ) 3.9 0.4 0.4 !H !R
assign (resid   12 and  name HA   )(resid   15 and  name HN   ) 4.3 1.0 1.0 !M !error added
assign (resid   15 and  name HB2* )(resid   16 and  name HA   ) 4.0 1.0 1.0 !M !error add !R
assign (resid   15 and  name HB1* )(resid   16 and  name HD1  ) 5.7 0.8 0.8 !M !R
assign (resid   15 and  name HB1* )(resid   17 and  name HN   ) 4.0 1.0 1.0 !M !error add !R
assign (resid   16 and  name HB1  )(resid   17 and  name HN   ) 4.5 0.5 0.8 !M !R
assign (resid   16 and  name HB2  )(resid   17 and  name HN   ) 2.9 0.3 0.3 !H !R
assign (resid   16 and  name HG2  )(resid   17 and  name HN   ) 4.0 0.8 0.8 !H !R
!the following restraints added from r6 method
assign (resid    2 and  name HB1  )(resid    4 and  name HN   ) 3.6 0.4 0.4 !H !R
assign (resid    2 and  name HB1  )(resid    5 and  name HN   ) 3.8 0.8 0.8 !H !R error x2
assign (resid    4 and  name HB2* )(resid    6 and  name HN   ) 4.7 1.0 1.0 !H !R
assign (resid    5 and  name HN   )(resid    8 and  name HB1  ) 3.6 0.8 0.8 !H !R
assign (resid    5 and  name HB2* )(resid    8 and  name HN   ) 3.9 0.8 0.8 !H !R error x2
!above restraint could be 10 HB1*/2* to 8HN
assign (resid   17 and  name HN   )(resid   17 and  name HB1  ) 2.7 0.6 0.6 !H !R or 4.2 0.4 0.4 error x2
assign (resid   17 and  name HN   )(resid   17 and  name HB2  ) 4.2 0.8 0.8 !H !R or 2.7 0.3 0.3 error x2
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H    PHE   2           H        PHE   2   3.169   3.664   0.439
    2    HA   PHE   2           HA       PHE   2   0.883   3.571   0.823
    3   1HB   PHE   2          1HB       PHE   2   1.309   1.628  -1.419
    4   2HB   PHE   2          2HB       PHE   2   0.139   1.260  -0.156
    5    HD1  PHE   2           HD1      PHE   2  -1.510   3.276   0.387
    6    HD2  PHE   2           HD2      PHE   2   0.550   2.710  -3.295
    7    HE1  PHE   2           HE1      PHE   2  -3.193   4.654  -0.762
    8    HE2  PHE   2           HE2      PHE   2  -1.129   4.090  -4.450
    9    HZ   PHE   2           HZ       PHE   2  -3.004   5.063  -3.183
   10    H    GLY   7           H        GLY   7   7.147  -3.892   0.802
   11   1HA   GLY   7          1HA       GLY   7   9.950  -3.827   1.587
   12   2HA   GLY   7          2HA       GLY   7   8.581  -4.167   2.625
   13    H    LEU   8           H        LEU   8   7.479  -1.470   1.320
   14    HA   LEU   8           HA       LEU   8   7.863   0.821   1.636
   15   1HB   LEU   8          1HB       LEU   8   6.947   1.376   3.806
   16   2HB   LEU   8          2HB       LEU   8   6.074   0.028   3.102
   17    HG   LEU   8           HG       LEU   8   8.065  -1.164   4.650
   18   1HD1  LEU   8          1HD1      LEU   8   7.755   1.435   5.605
   19   2HD1  LEU   8          2HD1      LEU   8   6.811   0.423   6.699
   20   3HD1  LEU   8          3HD1      LEU   8   8.520   0.077   6.430
   21   1HD2  LEU   8          1HD2      LEU   8   5.256  -1.153   4.382
   22   2HD2  LEU   8          2HD2      LEU   8   6.272  -2.351   5.183
   23   3HD2  LEU   8          3HD2      LEU   8   5.616  -0.996   6.101
   24    H    GLN  12           H        GLN  12  14.340   0.658  -0.222
   25    HA   GLN  12           HA       GLN  12  15.405   3.104  -1.456
   26   1HB   GLN  12          1HB       GLN  12  14.128   2.621   1.228
   27   2HB   GLN  12          2HB       GLN  12  14.933   4.125   0.808
   28   1HG   GLN  12          1HG       GLN  12  12.443   2.952  -0.380
   29   2HG   GLN  12          2HG       GLN  12  12.648   4.499   0.441
   30   1HE2  GLN  12          1HE2      GLN  12  13.317   6.250  -0.698
   31   2HE2  GLN  12          2HE2      GLN  12  13.578   6.246  -2.406
   32    HA   PRO  16           HA       PRO  16  24.760   2.285   3.364
   33   1HB   PRO  16          1HB       PRO  16  23.120  -0.145   2.908
   34   2HB   PRO  16          2HB       PRO  16  23.903   0.422   4.383
   35   1HG   PRO  16          1HG       PRO  16  21.188   0.721   3.673
   36   2HG   PRO  16          2HG       PRO  16  22.020   1.454   5.051
   37   1HD   PRO  16          1HD       PRO  16  20.945   2.810   2.852
   38   2HD   PRO  16          2HD       PRO  16  22.079   3.478   4.040

  No H/Q in entry =          38
  Start of MODEL    2
    1    H    PHE   2           H        PHE   2   2.729   2.929   0.351
    2    HA   PHE   2           HA       PHE   2   0.966   4.137   1.997
    3   1HB   PHE   2          1HB       PHE   2   0.124   1.938   0.353
    4   2HB   PHE   2          2HB       PHE   2   0.313   1.383   2.012
    5    HD1  PHE   2           HD1      PHE   2  -0.403   4.130   3.257
    6    HD2  PHE   2           HD2      PHE   2  -2.241   1.696   0.288
    7    HE1  PHE   2           HE1      PHE   2  -2.592   5.105   3.816
    8    HE2  PHE   2           HE2      PHE   2  -4.433   2.665   0.843
    9    HZ   PHE   2           HZ       PHE   2  -4.610   4.373   2.608
   10    H    GLY   7           H        GLY   7   6.692  -3.805   0.814
   11   1HA   GLY   7          1HA       GLY   7   9.548  -4.071   0.672
   12   2HA   GLY   7          2HA       GLY   7   8.576  -3.966   2.129
   13    H    LEU   8           H        LEU   8   7.380  -1.387   1.065
   14    HA   LEU   8           HA       LEU   8   7.924   0.849   0.871
   15   1HB   LEU   8          1HB       LEU   8   8.755   1.706   3.028
   16   2HB   LEU   8          2HB       LEU   8   7.440   0.560   3.207
   17    HG   LEU   8           HG       LEU   8   9.666  -1.047   3.419
   18   1HD1  LEU   8          1HD1      LEU   8  10.630   1.533   3.743
   19   2HD1  LEU   8          2HD1      LEU   8  10.436   0.921   5.385
   20   3HD1  LEU   8          3HD1      LEU   8  11.427   0.036   4.226
   21   1HD2  LEU   8          1HD2      LEU   8   7.981   0.305   5.514
   22   2HD2  LEU   8          2HD2      LEU   8   7.753  -1.295   4.807
   23   3HD2  LEU   8          3HD2      LEU   8   9.127  -0.987   5.868
   24    H    GLN  12           H        GLN  12  14.357  -0.364  -2.377
   25    HA   GLN  12           HA       GLN  12  16.715   0.969  -3.505
   26   1HB   GLN  12          1HB       GLN  12  14.273   2.011  -2.074
   27   2HB   GLN  12          2HB       GLN  12  15.686   3.014  -2.377
   28   1HG   GLN  12          1HG       GLN  12  14.078   1.624  -4.510
   29   2HG   GLN  12          2HG       GLN  12  13.887   3.311  -4.039
   30   1HE2  GLN  12          1HE2      GLN  12  14.333   3.275  -6.493
   31   2HE2  GLN  12          2HE2      GLN  12  15.980   3.530  -6.945
   32    HA   PRO  16           HA       PRO  16  23.398   3.497   5.062
   33   1HB   PRO  16          1HB       PRO  16  24.058   0.905   3.712
   34   2HB   PRO  16          2HB       PRO  16  24.249   1.367   5.411
   35   1HG   PRO  16          1HG       PRO  16  22.204  -0.149   4.619
   36   2HG   PRO  16          2HG       PRO  16  22.011   1.080   5.881
   37   1HD   PRO  16          1HD       PRO  16  21.034   1.070   3.093
   38   2HD   PRO  16          2HD       PRO  16  20.406   1.922   4.516

  No H/Q in entry =          38
  Start of MODEL    3
    1    H    PHE   2           H        PHE   2   2.801   3.479   0.353
    2    HA   PHE   2           HA       PHE   2   0.286   2.858   0.998
    3   1HB   PHE   2          1HB       PHE   2   1.605   1.648  -1.390
    4   2HB   PHE   2          2HB       PHE   2   0.742   0.591  -0.277
    5    HD1  PHE   2           HD1      PHE   2  -1.401   0.093  -0.881
    6    HD2  PHE   2           HD2      PHE   2   0.170   3.923  -1.875
    7    HE1  PHE   2           HE1      PHE   2  -3.530   0.681  -1.965
    8    HE2  PHE   2           HE2      PHE   2  -1.958   4.517  -2.960
    9    HZ   PHE   2           HZ       PHE   2  -3.810   2.895  -3.007
   10    H    GLY   7           H        GLY   7   7.204  -4.045   0.497
   11   1HA   GLY   7          1HA       GLY   7   9.947  -3.727   1.254
   12   2HA   GLY   7          2HA       GLY   7   8.582  -3.940   2.335
   13    H    LEU   8           H        LEU   8   7.199  -1.579   1.116
   14    HA   LEU   8           HA       LEU   8   7.278   0.737   1.149
   15   1HB   LEU   8          1HB       LEU   8   7.417   1.522   3.534
   16   2HB   LEU   8          2HB       LEU   8   6.244   0.260   3.218
   17    HG   LEU   8           HG       LEU   8   8.605  -1.066   3.982
   18   1HD1  LEU   8          1HD1      LEU   8   8.013   1.330   5.702
   19   2HD1  LEU   8          2HD1      LEU   8   8.941  -0.066   6.247
   20   3HD1  LEU   8          3HD1      LEU   8   9.535   0.920   4.911
   21   1HD2  LEU   8          1HD2      LEU   8   5.874  -0.626   5.031
   22   2HD2  LEU   8          2HD2      LEU   8   6.718  -2.128   4.657
   23   3HD2  LEU   8          3HD2      LEU   8   7.071  -1.267   6.155
   24    H    GLN  12           H        GLN  12  14.066   1.035  -1.087
   25    HA   GLN  12           HA       GLN  12  15.895   2.805  -2.433
   26   1HB   GLN  12          1HB       GLN  12  13.634   3.105  -0.561
   27   2HB   GLN  12          2HB       GLN  12  14.906   4.304  -0.384
   28   1HG   GLN  12          1HG       GLN  12  13.178   3.743  -2.762
   29   2HG   GLN  12          2HG       GLN  12  13.387   5.253  -1.873
   30   1HE2  GLN  12          1HE2      GLN  12  13.625   4.926  -4.689
   31   2HE2  GLN  12          2HE2      GLN  12  15.251   5.314  -5.123
   32    HA   PRO  16           HA       PRO  16  25.113   2.437   3.501
   33   1HB   PRO  16          1HB       PRO  16  23.879  -0.253   3.029
   34   2HB   PRO  16          2HB       PRO  16  24.657   0.385   4.485
   35   1HG   PRO  16          1HG       PRO  16  22.021   0.299   4.332
   36   2HG   PRO  16          2HG       PRO  16  22.830   1.714   5.033
   37   1HD   PRO  16          1HD       PRO  16  21.514   1.401   2.385
   38   2HD   PRO  16          2HD       PRO  16  21.617   2.829   3.431

  No H/Q in entry =          38
  Start of MODEL    4
    1    H    PHE   2           H        PHE   2   2.914   3.220   1.424
    2    HA   PHE   2           HA       PHE   2   0.521   3.224   1.522
    3   1HB   PHE   2          1HB       PHE   2   1.129   2.078  -1.032
    4   2HB   PHE   2          2HB       PHE   2   0.499   0.816   0.015
    5    HD1  PHE   2           HD1      PHE   2  -0.860   1.598  -2.436
    6    HD2  PHE   2           HD2      PHE   2  -1.210   3.208   1.492
    7    HE1  PHE   2           HE1      PHE   2  -3.147   2.341  -2.944
    8    HE2  PHE   2           HE2      PHE   2  -3.491   3.957   0.984
    9    HZ   PHE   2           HZ       PHE   2  -4.465   3.522  -1.234
   10    H    GLY   7           H        GLY   7   6.692  -3.603   0.123
   11   1HA   GLY   7          1HA       GLY   7   9.511  -3.651   0.668
   12   2HA   GLY   7          2HA       GLY   7   8.219  -3.910   1.828
   13    H    LEU   8           H        LEU   8   6.934  -1.300   1.162
   14    HA   LEU   8           HA       LEU   8   7.184   0.962   1.539
   15   1HB   LEU   8          1HB       LEU   8   8.128   1.239   3.986
   16   2HB   LEU   8          2HB       LEU   8   6.542   0.560   3.685
   17    HG   LEU   8           HG       LEU   8   8.851  -1.310   3.874
   18   1HD1  LEU   8          1HD1      LEU   8   9.076   0.307   5.765
   19   2HD1  LEU   8          2HD1      LEU   8   7.477  -0.202   6.310
   20   3HD1  LEU   8          3HD1      LEU   8   8.800  -1.366   6.250
   21   1HD2  LEU   8          1HD2      LEU   8   5.945  -1.382   3.995
   22   2HD2  LEU   8          2HD2      LEU   8   7.096  -2.666   3.629
   23   3HD2  LEU   8          3HD2      LEU   8   6.713  -2.275   5.306
   24    H    GLN  12           H        GLN  12  14.970   0.455  -0.503
   25    HA   GLN  12           HA       GLN  12  16.034   2.388  -2.459
   26   1HB   GLN  12          1HB       GLN  12  14.257   2.755  -0.051
   27   2HB   GLN  12          2HB       GLN  12  15.077   4.103  -0.824
   28   1HG   GLN  12          1HG       GLN  12  13.071   2.262  -2.101
   29   2HG   GLN  12          2HG       GLN  12  12.803   3.934  -1.613
   30   1HE2  GLN  12          1HE2      GLN  12  13.888   5.594  -2.758
   31   2HE2  GLN  12          2HE2      GLN  12  14.420   5.348  -4.382
   32    HA   PRO  16           HA       PRO  16  24.966   3.573   3.412
   33   1HB   PRO  16          1HB       PRO  16  23.727   0.858   3.608
   34   2HB   PRO  16          2HB       PRO  16  24.139   2.003   4.893
   35   1HG   PRO  16          1HG       PRO  16  21.630   1.751   4.133
   36   2HG   PRO  16          2HG       PRO  16  22.302   3.366   4.438
   37   1HD   PRO  16          1HD       PRO  16  21.757   1.994   1.843
   38   2HD   PRO  16          2HD       PRO  16  21.529   3.698   2.286

  No H/Q in entry =          38
  Start of MODEL    5
    1    H    PHE   2           H        PHE   2   2.203   3.194   0.785
    2    HA   PHE   2           HA       PHE   2   0.536   3.584   2.902
    3   1HB   PHE   2          1HB       PHE   2  -0.471   2.452   0.574
    4   2HB   PHE   2          2HB       PHE   2   0.114   1.066   1.485
    5    HD1  PHE   2           HD1      PHE   2  -0.555   2.852   4.153
    6    HD2  PHE   2           HD2      PHE   2  -2.699   1.364   0.792
    7    HE1  PHE   2           HE1      PHE   2  -2.624   2.867   5.474
    8    HE2  PHE   2           HE2      PHE   2  -4.775   1.376   2.109
    9    HZ   PHE   2           HZ       PHE   2  -4.741   2.129   4.454
   10    H    GLY   7           H        GLY   7   6.226  -3.876   0.018
   11   1HA   GLY   7          1HA       GLY   7   9.073  -4.039  -0.163
   12   2HA   GLY   7          2HA       GLY   7   8.121  -3.957   1.309
   13    H    LEU   8           H        LEU   8   6.851  -1.413   0.278
   14    HA   LEU   8           HA       LEU   8   7.324   0.843   0.100
   15   1HB   LEU   8          1HB       LEU   8   8.801   1.340   2.343
   16   2HB   LEU   8          2HB       LEU   8   7.057   1.180   2.292
   17    HG   LEU   8           HG       LEU   8   7.713  -1.405   2.630
   18   1HD1  LEU   8          1HD1      LEU   8  10.063   0.178   3.458
   19   2HD1  LEU   8          2HD1      LEU   8   9.515  -1.070   4.579
   20   3HD1  LEU   8          3HD1      LEU   8   9.950  -1.501   2.925
   21   1HD2  LEU   8          1HD2      LEU   8   6.963   0.818   4.381
   22   2HD2  LEU   8          2HD2      LEU   8   6.255  -0.789   4.217
   23   3HD2  LEU   8          3HD2      LEU   8   7.688  -0.554   5.218
   24    H    GLN  12           H        GLN  12  14.803   0.060  -1.583
   25    HA   GLN  12           HA       GLN  12  16.771   1.158  -3.411
   26   1HB   GLN  12          1HB       GLN  12  14.397   2.400  -2.014
   27   2HB   GLN  12          2HB       GLN  12  15.457   3.273  -3.111
   28   1HG   GLN  12          1HG       GLN  12  13.482   1.122  -3.702
   29   2HG   GLN  12          2HG       GLN  12  13.703   2.690  -4.477
   30   1HE2  GLN  12          1HE2      GLN  12  13.784  -0.351  -5.229
   31   2HE2  GLN  12          2HE2      GLN  12  15.136  -0.424  -6.304
   32    HA   PRO  16           HA       PRO  16  24.652   4.158   3.952
   33   1HB   PRO  16          1HB       PRO  16  23.278   1.535   4.382
   34   2HB   PRO  16          2HB       PRO  16  23.796   2.740   5.568
   35   1HG   PRO  16          1HG       PRO  16  21.229   2.503   4.676
   36   2HG   PRO  16          2HG       PRO  16  21.929   4.009   5.284
   37   1HD   PRO  16          1HD       PRO  16  21.091   3.360   2.595
   38   2HD   PRO  16          2HD       PRO  16  21.651   4.912   3.235

  No H/Q in entry =          38
  Start of MODEL    6
    1    H    PHE   2           H        PHE   2   2.127   3.353   1.075
    2    HA   PHE   2           HA       PHE   2   0.726   3.550   3.304
    3   1HB   PHE   2          1HB       PHE   2  -0.359   1.891   1.143
    4   2HB   PHE   2          2HB       PHE   2  -0.021   1.005   2.627
    5    HD1  PHE   2           HD1      PHE   2  -2.494   2.672   0.918
    6    HD2  PHE   2           HD2      PHE   2  -0.805   2.405   4.814
    7    HE1  PHE   2           HE1      PHE   2  -4.603   3.493   1.884
    8    HE2  PHE   2           HE2      PHE   2  -2.910   3.224   5.789
    9    HZ   PHE   2           HZ       PHE   2  -4.813   3.769   4.322
   10    H    GLY   7           H        GLY   7   6.493  -4.179  -0.026
   11   1HA   GLY   7          1HA       GLY   7   9.294  -4.149   0.147
   12   2HA   GLY   7          2HA       GLY   7   8.193  -4.041   1.510
   13    H    LEU   8           H        LEU   8   6.947  -1.547   0.475
   14    HA   LEU   8           HA       LEU   8   7.356   0.706   0.281
   15   1HB   LEU   8          1HB       LEU   8   8.412   1.612   2.367
   16   2HB   LEU   8          2HB       LEU   8   7.048   0.542   2.617
   17    HG   LEU   8           HG       LEU   8   9.185  -1.186   2.782
   18   1HD1  LEU   8          1HD1      LEU   8  10.193   1.456   3.185
   19   2HD1  LEU   8          2HD1      LEU   8  10.272   0.553   4.698
   20   3HD1  LEU   8          3HD1      LEU   8  11.047  -0.086   3.249
   21   1HD2  LEU   8          1HD2      LEU   8   7.369   0.181   4.668
   22   2HD2  LEU   8          2HD2      LEU   8   7.628  -1.540   4.385
   23   3HD2  LEU   8          3HD2      LEU   8   8.776  -0.625   5.361
   24    H    GLN  12           H        GLN  12  14.654   0.118  -1.945
   25    HA   GLN  12           HA       GLN  12  16.724   1.276  -3.620
   26   1HB   GLN  12          1HB       GLN  12  14.192   2.297  -2.377
   27   2HB   GLN  12          2HB       GLN  12  15.404   3.444  -2.921
   28   1HG   GLN  12          1HG       GLN  12  14.051   1.371  -4.649
   29   2HG   GLN  12          2HG       GLN  12  13.654   3.084  -4.580
   30   1HE2  GLN  12          1HE2      GLN  12  14.134   3.608  -6.643
   31   2HE2  GLN  12          2HE2      GLN  12  15.725   3.537  -7.315
   32    HA   PRO  16           HA       PRO  16  23.863   4.312   4.126
   33   1HB   PRO  16          1HB       PRO  16  22.638   1.606   4.510
   34   2HB   PRO  16          2HB       PRO  16  22.879   2.908   5.685
   35   1HG   PRO  16          1HG       PRO  16  20.489   2.537   4.649
   36   2HG   PRO  16          2HG       PRO  16  21.130   4.185   4.814
   37   1HD   PRO  16          1HD       PRO  16  20.898   2.473   2.381
   38   2HD   PRO  16          2HD       PRO  16  20.649   4.221   2.553

  No H/Q in entry =          38
  Start of MODEL    7
    1    H    PHE   2           H        PHE   2   2.312   3.168   0.877
    2    HA   PHE   2           HA       PHE   2   1.563   4.177   2.943
    3   1HB   PHE   2          1HB       PHE   2  -0.619   2.533   2.114
    4   2HB   PHE   2          2HB       PHE   2   0.153   1.767   3.497
    5    HD1  PHE   2           HD1      PHE   2  -2.649   3.036   3.263
    6    HD2  PHE   2           HD2      PHE   2   1.085   4.461   4.726
    7    HE1  PHE   2           HE1      PHE   2  -3.834   4.577   4.770
    8    HE2  PHE   2           HE2      PHE   2  -0.093   6.006   6.236
    9    HZ   PHE   2           HZ       PHE   2  -2.556   6.064   6.260
   10    H    GLY   7           H        GLY   7   5.898  -3.892  -0.002
   11   1HA   GLY   7          1HA       GLY   7   8.743  -4.107   0.012
   12   2HA   GLY   7          2HA       GLY   7   7.696  -3.998   1.416
   13    H    LEU   8           H        LEU   8   6.593  -1.417   0.210
   14    HA   LEU   8           HA       LEU   8   7.189   0.819   0.024
   15   1HB   LEU   8          1HB       LEU   8   7.697   1.718   2.232
   16   2HB   LEU   8          2HB       LEU   8   6.448   0.491   2.315
   17    HG   LEU   8           HG       LEU   8   8.938  -0.806   2.741
   18   1HD1  LEU   8          1HD1      LEU   8   8.612   1.792   4.201
   19   2HD1  LEU   8          2HD1      LEU   8   9.484   0.434   4.915
   20   3HD1  LEU   8          3HD1      LEU   8  10.041   1.141   3.399
   21   1HD2  LEU   8          1HD2      LEU   8   6.366  -0.854   3.722
   22   2HD2  LEU   8          2HD2      LEU   8   7.717  -1.826   4.306
   23   3HD2  LEU   8          3HD2      LEU   8   7.316  -0.304   5.102
   24    H    GLN  12           H        GLN  12  14.774  -0.327  -1.032
   25    HA   GLN  12           HA       GLN  12  16.833   0.858  -2.728
   26   1HB   GLN  12          1HB       GLN  12  14.329   1.853  -1.457
   27   2HB   GLN  12          2HB       GLN  12  15.608   3.017  -1.769
   28   1HG   GLN  12          1HG       GLN  12  13.985   1.428  -3.702
   29   2HG   GLN  12          2HG       GLN  12  14.312   3.160  -3.666
   30   1HE2  GLN  12          1HE2      GLN  12  16.825   3.560  -3.752
   31   2HE2  GLN  12          2HE2      GLN  12  17.622   2.750  -5.052
   32    HA   PRO  16           HA       PRO  16  25.052   4.108   4.027
   33   1HB   PRO  16          1HB       PRO  16  24.630   1.161   3.641
   34   2HB   PRO  16          2HB       PRO  16  25.213   2.031   5.066
   35   1HG   PRO  16          1HG       PRO  16  22.686   1.218   4.917
   36   2HG   PRO  16          2HG       PRO  16  23.102   2.785   5.637
   37   1HD   PRO  16          1HD       PRO  16  21.794   2.187   3.055
   38   2HD   PRO  16          2HD       PRO  16  21.699   3.642   4.061

  No H/Q in entry =          38
  Start of MODEL    8
    1    H    PHE   2           H        PHE   2   1.672   3.537   0.544
    2    HA   PHE   2           HA       PHE   2  -0.589   2.665   1.689
    3   1HB   PHE   2          1HB       PHE   2  -0.815   2.573  -0.977
    4   2HB   PHE   2          2HB       PHE   2   0.238   1.178  -0.756
    5    HD1  PHE   2           HD1      PHE   2  -0.668  -0.874  -0.251
    6    HD2  PHE   2           HD2      PHE   2  -2.945   2.640   0.513
    7    HE1  PHE   2           HE1      PHE   2  -2.606  -2.266   0.346
    8    HE2  PHE   2           HE2      PHE   2  -4.887   1.253   1.113
    9    HZ   PHE   2           HZ       PHE   2  -4.719  -1.202   1.032
   10    H    GLY   7           H        GLY   7   7.019  -3.092  -1.032
   11   1HA   GLY   7          1HA       GLY   7   9.559  -3.118   0.243
   12   2HA   GLY   7          2HA       GLY   7   8.025  -3.514   0.997
   13    H    LEU   8           H        LEU   8   6.916  -0.848   0.247
   14    HA   LEU   8           HA       LEU   8   6.936   1.332   0.918
   15   1HB   LEU   8          1HB       LEU   8   6.798   1.583   3.355
   16   2HB   LEU   8          2HB       LEU   8   5.809   0.269   2.752
   17    HG   LEU   8           HG       LEU   8   8.196  -0.965   3.446
   18   1HD1  LEU   8          1HD1      LEU   8   8.421   1.422   4.650
   19   2HD1  LEU   8          2HD1      LEU   8   7.526   0.534   5.884
   20   3HD1  LEU   8          3HD1      LEU   8   9.079  -0.073   5.312
   21   1HD2  LEU   8          1HD2      LEU   8   5.618  -1.429   3.839
   22   2HD2  LEU   8          2HD2      LEU   8   6.870  -2.221   4.797
   23   3HD2  LEU   8          3HD2      LEU   8   6.017  -0.820   5.445
   24    H    GLN  12           H        GLN  12  14.710  -0.372   1.084
   25    HA   GLN  12           HA       GLN  12  16.304  -0.298  -1.388
   26   1HB   GLN  12          1HB       GLN  12  14.324   1.594  -0.188
   27   2HB   GLN  12          2HB       GLN  12  15.589   2.227  -1.235
   28   1HG   GLN  12          1HG       GLN  12  13.506   0.176  -1.945
   29   2HG   GLN  12          2HG       GLN  12  13.614   1.836  -2.532
   30   1HE2  GLN  12          1HE2      GLN  12  13.716  -0.916  -3.799
   31   2HE2  GLN  12          2HE2      GLN  12  15.106  -0.854  -4.824
   32    HA   PRO  16           HA       PRO  16  25.958   4.447   1.516
   33   1HB   PRO  16          1HB       PRO  16  25.569   1.604   2.400
   34   2HB   PRO  16          2HB       PRO  16  26.497   2.897   3.168
   35   1HG   PRO  16          1HG       PRO  16  24.060   2.262   4.035
   36   2HG   PRO  16          2HG       PRO  16  24.614   3.945   3.993
   37   1HD   PRO  16          1HD       PRO  16  22.621   2.581   2.302
   38   2HD   PRO  16          2HD       PRO  16  22.812   4.306   2.658

  No H/Q in entry =          38
  Start of MODEL    9
    1    H    PHE   2           H        PHE   2   3.033   3.514   1.540
    2    HA   PHE   2           HA       PHE   2   1.190   3.625   2.963
    3   1HB   PHE   2          1HB       PHE   2  -0.184   2.698   0.842
    4   2HB   PHE   2          2HB       PHE   2   0.335   1.164   1.533
    5    HD1  PHE   2           HD1      PHE   2  -0.821   0.222   3.314
    6    HD2  PHE   2           HD2      PHE   2  -1.401   4.334   2.386
    7    HE1  PHE   2           HE1      PHE   2  -2.669   0.325   4.939
    8    HE2  PHE   2           HE2      PHE   2  -3.248   4.445   4.008
    9    HZ   PHE   2           HZ       PHE   2  -3.884   2.439   5.287
   10    H    GLY   7           H        GLY   7   6.242  -3.766  -0.403
   11   1HA   GLY   7          1HA       GLY   7   9.062  -3.969  -0.274
   12   2HA   GLY   7          2HA       GLY   7   7.962  -3.983   1.096
   13    H    LEU   8           H        LEU   8   6.889  -1.311   0.276
   14    HA   LEU   8           HA       LEU   8   7.405   0.925   0.416
   15   1HB   LEU   8          1HB       LEU   8   8.841   1.135   2.726
   16   2HB   LEU   8          2HB       LEU   8   7.096   1.009   2.622
   17    HG   LEU   8           HG       LEU   8   7.739  -1.613   2.671
   18   1HD1  LEU   8          1HD1      LEU   8  10.057  -0.146   3.723
   19   2HD1  LEU   8          2HD1      LEU   8   9.450  -1.443   4.754
   20   3HD1  LEU   8          3HD1      LEU   8   9.940  -1.791   3.095
   21   1HD2  LEU   8          1HD2      LEU   8   7.113   0.379   4.796
   22   2HD2  LEU   8          2HD2      LEU   8   6.125  -0.933   4.154
   23   3HD2  LEU   8          3HD2      LEU   8   7.458  -1.289   5.252
   24    H    GLN  12           H        GLN  12  14.774  -0.266  -1.453
   25    HA   GLN  12           HA       GLN  12  16.756   0.614  -3.416
   26   1HB   GLN  12          1HB       GLN  12  14.310   1.920  -2.238
   27   2HB   GLN  12          2HB       GLN  12  15.459   2.803  -3.232
   28   1HG   GLN  12          1HG       GLN  12  13.730   0.482  -4.030
   29   2HG   GLN  12          2HG       GLN  12  13.685   2.135  -4.643
   30   1HE2  GLN  12          1HE2      GLN  12  15.043   2.729  -6.259
   31   2HE2  GLN  12          2HE2      GLN  12  16.126   1.645  -7.056
   32    HA   PRO  16           HA       PRO  16  23.834   4.607   3.792
   33   1HB   PRO  16          1HB       PRO  16  22.808   1.835   4.296
   34   2HB   PRO  16          2HB       PRO  16  22.935   3.204   5.410
   35   1HG   PRO  16          1HG       PRO  16  20.599   2.625   4.358
   36   2HG   PRO  16          2HG       PRO  16  21.126   4.319   4.436
   37   1HD   PRO  16          1HD       PRO  16  21.057   2.460   2.105
   38   2HD   PRO  16          2HD       PRO  16  20.695   4.195   2.169

  No H/Q in entry =          38
  Start of MODEL   10
    1    H    PHE   2           H        PHE   2   2.755   3.386   0.743
    2    HA   PHE   2           HA       PHE   2   1.587   3.991   2.584
    3   1HB   PHE   2          1HB       PHE   2  -0.378   2.377   1.210
    4   2HB   PHE   2          2HB       PHE   2   0.007   1.680   2.780
    5    HD1  PHE   2           HD1      PHE   2  -2.363   3.512   1.329
    6    HD2  PHE   2           HD2      PHE   2   0.419   3.888   4.527
    7    HE1  PHE   2           HE1      PHE   2  -3.835   5.159   2.410
    8    HE2  PHE   2           HE2      PHE   2  -1.049   5.538   5.614
    9    HZ   PHE   2           HZ       PHE   2  -3.179   6.173   4.556
   10    H    GLY   7           H        GLY   7   6.272  -3.950  -0.247
   11   1HA   GLY   7          1HA       GLY   7   9.051  -4.160   0.379
   12   2HA   GLY   7          2HA       GLY   7   7.718  -4.290   1.516
   13    H    LEU   8           H        LEU   8   6.649  -1.627   0.737
   14    HA   LEU   8           HA       LEU   8   7.038   0.616   1.029
   15   1HB   LEU   8          1HB       LEU   8   7.508   1.141   3.389
   16   2HB   LEU   8          2HB       LEU   8   6.276  -0.089   3.193
   17    HG   LEU   8           HG       LEU   8   8.805  -1.382   3.491
   18   1HD1  LEU   8          1HD1      LEU   8   8.282   0.895   5.340
   19   2HD1  LEU   8          2HD1      LEU   8   9.034  -0.577   5.957
   20   3HD1  LEU   8          3HD1      LEU   8   9.806   0.329   4.655
   21   1HD2  LEU   8          1HD2      LEU   8   6.121  -1.422   4.598
   22   2HD2  LEU   8          2HD2      LEU   8   7.253  -2.747   4.326
   23   3HD2  LEU   8          3HD2      LEU   8   7.359  -1.784   5.800
   24    H    GLN  12           H        GLN  12  14.867  -0.048  -0.095
   25    HA   GLN  12           HA       GLN  12  16.210   1.488  -2.170
   26   1HB   GLN  12          1HB       GLN  12  14.702   2.223   0.323
   27   2HB   GLN  12          2HB       GLN  12  15.685   3.408  -0.527
   28   1HG   GLN  12          1HG       GLN  12  13.195   2.035  -1.417
   29   2HG   GLN  12          2HG       GLN  12  13.580   3.754  -1.404
   30   1HE2  GLN  12          1HE2      GLN  12  14.333   4.657  -3.214
   31   2HE2  GLN  12          2HE2      GLN  12  14.778   3.798  -4.645
   32    HA   PRO  16           HA       PRO  16  24.352   3.562   4.026
   33   1HB   PRO  16          1HB       PRO  16  23.441   0.780   3.727
   34   2HB   PRO  16          2HB       PRO  16  23.546   1.776   5.177
   35   1HG   PRO  16          1HG       PRO  16  21.246   1.232   3.533
   36   2HG   PRO  16          2HG       PRO  16  21.328   2.138   5.051
   37   1HD   PRO  16          1HD       PRO  16  20.743   3.262   2.624
   38   2HD   PRO  16          2HD       PRO  16  21.470   4.152   3.978

  No H/Q in entry =          38
  Start of MODEL   11
    1    H    PHE   2           H        PHE   2   2.950   4.011   0.733
    2    HA   PHE   2           HA       PHE   2   0.605   3.881   1.495
    3   1HB   PHE   2          1HB       PHE   2   0.548   2.987  -1.164
    4   2HB   PHE   2          2HB       PHE   2   0.568   1.526  -0.183
    5    HD1  PHE   2           HD1      PHE   2  -1.233   4.720  -0.713
    6    HD2  PHE   2           HD2      PHE   2  -1.354   0.791   0.918
    7    HE1  PHE   2           HE1      PHE   2  -3.645   4.973  -0.293
    8    HE2  PHE   2           HE2      PHE   2  -3.766   1.035   1.340
    9    HZ   PHE   2           HZ       PHE   2  -4.914   3.128   0.733
   10    H    GLY   7           H        GLY   7   6.025  -4.160  -0.283
   11   1HA   GLY   7          1HA       GLY   7   8.741  -4.444   0.573
   12   2HA   GLY   7          2HA       GLY   7   7.311  -4.507   1.593
   13    H    LEU   8           H        LEU   8   6.450  -1.821   0.574
   14    HA   LEU   8           HA       LEU   8   6.766   0.395   0.973
   15   1HB   LEU   8          1HB       LEU   8   7.893   0.449   3.512
   16   2HB   LEU   8          2HB       LEU   8   6.186   0.476   3.111
   17    HG   LEU   8           HG       LEU   8   6.594  -2.184   3.078
   18   1HD1  LEU   8          1HD1      LEU   8   9.034  -1.451   3.884
   19   2HD1  LEU   8          2HD1      LEU   8   8.226  -1.521   5.450
   20   3HD1  LEU   8          3HD1      LEU   8   8.256  -2.946   4.409
   21   1HD2  LEU   8          1HD2      LEU   8   5.526  -0.236   4.913
   22   2HD2  LEU   8          2HD2      LEU   8   4.938  -1.851   4.518
   23   3HD2  LEU   8          3HD2      LEU   8   6.159  -1.640   5.773
   24    H    GLN  12           H        GLN  12  14.891  -0.316   0.812
   25    HA   GLN  12           HA       GLN  12  16.256   0.938  -1.455
   26   1HB   GLN  12          1HB       GLN  12  14.276   1.885   0.578
   27   2HB   GLN  12          2HB       GLN  12  15.320   3.061  -0.209
   28   1HG   GLN  12          1HG       GLN  12  13.299   1.240  -1.476
   29   2HG   GLN  12          2HG       GLN  12  13.309   3.002  -1.439
   30   1HE2  GLN  12          1HE2      GLN  12  14.640   4.128  -2.839
   31   2HE2  GLN  12          2HE2      GLN  12  15.412   3.379  -4.191
   32    HA   PRO  16           HA       PRO  16  26.146   4.341   2.301
   33   1HB   PRO  16          1HB       PRO  16  25.729   1.373   2.117
   34   2HB   PRO  16          2HB       PRO  16  26.737   2.293   3.244
   35   1HG   PRO  16          1HG       PRO  16  24.334   1.414   3.974
   36   2HG   PRO  16          2HG       PRO  16  24.925   3.002   4.494
   37   1HD   PRO  16          1HD       PRO  16  22.817   2.329   2.544
   38   2HD   PRO  16          2HD       PRO  16  23.064   3.819   3.471

  No H/Q in entry =          38
  Start of MODEL   12
    1    H    PHE   2           H        PHE   2   3.869   3.227   0.615
    2    HA   PHE   2           HA       PHE   2   1.859   3.811   1.321
    3   1HB   PHE   2          1HB       PHE   2   0.935   2.458  -0.859
    4   2HB   PHE   2          2HB       PHE   2   0.736   1.246   0.403
    5    HD1  PHE   2           HD1      PHE   2   0.391   4.940   0.596
    6    HD2  PHE   2           HD2      PHE   2  -1.548   1.158   0.793
    7    HE1  PHE   2           HE1      PHE   2  -1.681   6.045   1.328
    8    HE2  PHE   2           HE2      PHE   2  -3.626   2.256   1.525
    9    HZ   PHE   2           HZ       PHE   2  -3.693   4.704   1.793
   10    H    GLY   7           H        GLY   7   7.241  -3.922   1.145
   11   1HA   GLY   7          1HA       GLY   7  10.027  -3.976   1.810
   12   2HA   GLY   7          2HA       GLY   7   8.684  -3.981   2.939
   13    H    LEU   8           H        LEU   8   7.595  -1.474   1.721
   14    HA   LEU   8           HA       LEU   8   8.132   0.813   1.580
   15   1HB   LEU   8          1HB       LEU   8   8.223   1.529   4.108
   16   2HB   LEU   8          2HB       LEU   8   6.760   0.878   3.394
   17    HG   LEU   8           HG       LEU   8   7.818  -1.412   4.287
   18   1HD1  LEU   8          1HD1      LEU   8   8.929   0.740   6.073
   19   2HD1  LEU   8          2HD1      LEU   8   8.761  -0.946   6.562
   20   3HD1  LEU   8          3HD1      LEU   8   9.818  -0.519   5.216
   21   1HD2  LEU   8          1HD2      LEU   8   5.620  -0.107   4.823
   22   2HD2  LEU   8          2HD2      LEU   8   6.189  -1.370   5.914
   23   3HD2  LEU   8          3HD2      LEU   8   6.471   0.326   6.305
   24    H    GLN  12           H        GLN  12  13.409   1.731  -1.891
   25    HA   GLN  12           HA       GLN  12  15.679   3.155  -3.028
   26   1HB   GLN  12          1HB       GLN  12  13.503   3.908  -1.100
   27   2HB   GLN  12          2HB       GLN  12  14.920   4.927  -1.310
   28   1HG   GLN  12          1HG       GLN  12  12.690   4.362  -3.189
   29   2HG   GLN  12          2HG       GLN  12  13.469   5.891  -2.784
   30   1HE2  GLN  12          1HE2      GLN  12  13.210   3.438  -5.036
   31   2HE2  GLN  12          2HE2      GLN  12  14.579   3.830  -6.015
   32    HA   PRO  16           HA       PRO  16  23.687   1.707   4.466
   33   1HB   PRO  16          1HB       PRO  16  22.702  -0.670   2.967
   34   2HB   PRO  16          2HB       PRO  16  23.017  -0.478   4.695
   35   1HG   PRO  16          1HG       PRO  16  20.524  -0.299   3.448
   36   2HG   PRO  16          2HG       PRO  16  20.915   0.238   5.087
   37   1HD   PRO  16          1HD       PRO  16  20.165   1.850   2.897
   38   2HD   PRO  16          2HD       PRO  16  20.756   2.410   4.459

  No H/Q in entry =          38
  Start of MODEL   13
    1    H    PHE   2           H        PHE   2   1.824   3.327   0.427
    2    HA   PHE   2           HA       PHE   2  -0.422   3.012   1.175
    3   1HB   PHE   2          1HB       PHE   2  -0.152   1.331  -1.203
    4   2HB   PHE   2          2HB       PHE   2  -0.580   0.417   0.238
    5    HD1  PHE   2           HD1      PHE   2  -1.904   1.991  -2.503
    6    HD2  PHE   2           HD2      PHE   2  -2.458   1.729   1.708
    7    HE1  PHE   2           HE1      PHE   2  -4.254   2.667  -2.775
    8    HE2  PHE   2           HE2      PHE   2  -4.809   2.408   1.444
    9    HZ   PHE   2           HZ       PHE   2  -5.709   2.876  -0.800
   10    H    GLY   7           H        GLY   7   6.587  -3.583   0.468
   11   1HA   GLY   7          1HA       GLY   7   9.306  -3.412   1.346
   12   2HA   GLY   7          2HA       GLY   7   7.882  -3.538   2.364
   13    H    LEU   8           H        LEU   8   6.735  -1.107   1.001
   14    HA   LEU   8           HA       LEU   8   6.970   1.193   1.003
   15   1HB   LEU   8          1HB       LEU   8   7.101   1.930   3.506
   16   2HB   LEU   8          2HB       LEU   8   5.691   1.090   2.893
   17    HG   LEU   8           HG       LEU   8   7.571  -0.833   3.897
   18   1HD1  LEU   8          1HD1      LEU   8   8.419   1.015   5.255
   19   2HD1  LEU   8          2HD1      LEU   8   6.786   1.326   5.843
   20   3HD1  LEU   8          3HD1      LEU   8   7.591  -0.193   6.239
   21   1HD2  LEU   8          1HD2      LEU   8   4.793  -0.297   3.864
   22   2HD2  LEU   8          2HD2      LEU   8   5.617  -1.781   4.347
   23   3HD2  LEU   8          3HD2      LEU   8   5.273  -0.533   5.544
   24    H    GLN  12           H        GLN  12  15.143   0.141   0.532
   25    HA   GLN  12           HA       GLN  12  16.496   2.068  -1.222
   26   1HB   GLN  12          1HB       GLN  12  15.097   2.335   1.418
   27   2HB   GLN  12          2HB       GLN  12  16.294   3.526   0.928
   28   1HG   GLN  12          1HG       GLN  12  13.621   2.933  -0.246
   29   2HG   GLN  12          2HG       GLN  12  14.324   4.479   0.222
   30   1HE2  GLN  12          1HE2      GLN  12  16.353   5.036  -1.080
   31   2HE2  GLN  12          2HE2      GLN  12  16.243   4.789  -2.786
   32    HA   PRO  16           HA       PRO  16  26.732   2.083   2.893
   33   1HB   PRO  16          1HB       PRO  16  25.979  -0.314   1.247
   34   2HB   PRO  16          2HB       PRO  16  27.054  -0.213   2.651
   35   1HG   PRO  16          1HG       PRO  16  24.562  -1.060   2.944
   36   2HG   PRO  16          2HG       PRO  16  25.298   0.017   4.146
   37   1HD   PRO  16          1HD       PRO  16  23.219   0.591   2.117
   38   2HD   PRO  16          2HD       PRO  16  23.516   1.364   3.685

  No H/Q in entry =          38
  Start of MODEL   14
    1    H    PHE   2           H        PHE   2   3.309   3.298   0.917
    2    HA   PHE   2           HA       PHE   2   0.721   3.548   1.561
    3   1HB   PHE   2          1HB       PHE   2   1.553   2.685  -1.158
    4   2HB   PHE   2          2HB       PHE   2   0.410   1.650  -0.309
    5    HD1  PHE   2           HD1      PHE   2  -1.252   2.126  -2.053
    6    HD2  PHE   2           HD2      PHE   2   0.365   5.204   0.400
    7    HE1  PHE   2           HE1      PHE   2  -3.093   3.617  -2.719
    8    HE2  PHE   2           HE2      PHE   2  -1.475   6.700  -0.259
    9    HZ   PHE   2           HZ       PHE   2  -3.207   5.906  -1.820
   10    H    GLY   7           H        GLY   7   6.220  -3.343  -0.637
   11   1HA   GLY   7          1HA       GLY   7   8.909  -3.623   0.309
   12   2HA   GLY   7          2HA       GLY   7   7.450  -3.682   1.284
   13    H    LEU   8           H        LEU   8   6.563  -1.005   0.319
   14    HA   LEU   8           HA       LEU   8   6.976   1.234   0.641
   15   1HB   LEU   8          1HB       LEU   8   7.320   1.763   3.045
   16   2HB   LEU   8          2HB       LEU   8   6.013   0.638   2.737
   17    HG   LEU   8           HG       LEU   8   7.932  -1.143   3.246
   18   1HD1  LEU   8          1HD1      LEU   8   8.829   1.398   4.555
   19   2HD1  LEU   8          2HD1      LEU   8   9.202  -0.179   5.250
   20   3HD1  LEU   8          3HD1      LEU   8   9.776   0.230   3.633
   21   1HD2  LEU   8          1HD2      LEU   8   5.800   0.090   4.703
   22   2HD2  LEU   8          2HD2      LEU   8   6.398  -1.567   4.788
   23   3HD2  LEU   8          3HD2      LEU   8   7.119  -0.317   5.801
   24    H    GLN  12           H        GLN  12  14.918  -0.002   0.857
   25    HA   GLN  12           HA       GLN  12  16.607   0.303  -1.527
   26   1HB   GLN  12          1HB       GLN  12  14.365   1.921  -0.382
   27   2HB   GLN  12          2HB       GLN  12  15.545   2.694  -1.428
   28   1HG   GLN  12          1HG       GLN  12  13.751   0.382  -2.114
   29   2HG   GLN  12          2HG       GLN  12  13.662   2.027  -2.742
   30   1HE2  GLN  12          1HE2      GLN  12  14.991   2.637  -4.386
   31   2HE2  GLN  12          2HE2      GLN  12  16.048   1.552  -5.217
   32    HA   PRO  16           HA       PRO  16  25.983   4.910   0.624
   33   1HB   PRO  16          1HB       PRO  16  25.668   2.596   2.509
   34   2HB   PRO  16          2HB       PRO  16  26.631   4.069   2.694
   35   1HG   PRO  16          1HG       PRO  16  24.272   3.837   3.894
   36   2HG   PRO  16          2HG       PRO  16  24.782   5.376   3.175
   37   1HD   PRO  16          1HD       PRO  16  22.742   3.443   2.249
   38   2HD   PRO  16          2HD       PRO  16  22.862   5.188   1.963

  No H/Q in entry =          38
  Start of MODEL   15
    1    H    PHE   2           H        PHE   2   1.294   2.550   0.650
    2    HA   PHE   2           HA       PHE   2   0.143   2.787   3.092
    3   1HB   PHE   2          1HB       PHE   2  -0.893   0.925   1.203
    4   2HB   PHE   2          2HB       PHE   2   0.133   0.033   2.323
    5    HD1  PHE   2           HD1      PHE   2  -2.253   2.885   2.665
    6    HD2  PHE   2           HD2      PHE   2  -1.090  -1.001   3.952
    7    HE1  PHE   2           HE1      PHE   2  -4.070   2.895   4.324
    8    HE2  PHE   2           HE2      PHE   2  -2.906  -0.999   5.614
    9    HZ   PHE   2           HZ       PHE   2  -4.398   0.951   5.801
   10    H    GLY   7           H        GLY   7   7.354  -3.962   0.046
   11   1HA   GLY   7          1HA       GLY   7  10.119  -3.520   0.488
   12   2HA   GLY   7          2HA       GLY   7   8.900  -3.773   1.725
   13    H    LEU   8           H        LEU   8   7.380  -1.422   0.586
   14    HA   LEU   8           HA       LEU   8   7.428   0.894   0.620
   15   1HB   LEU   8          1HB       LEU   8   7.462   1.690   2.910
   16   2HB   LEU   8          2HB       LEU   8   6.593   0.171   2.798
   17    HG   LEU   8           HG       LEU   8   9.232  -0.539   3.414
   18   1HD1  LEU   8          1HD1      LEU   8   8.654   2.111   4.372
   19   2HD1  LEU   8          2HD1      LEU   8   8.880   0.996   5.719
   20   3HD1  LEU   8          3HD1      LEU   8  10.141   1.171   4.499
   21   1HD2  LEU   8          1HD2      LEU   8   6.605  -0.490   4.818
   22   2HD2  LEU   8          2HD2      LEU   8   7.600  -1.863   4.330
   23   3HD2  LEU   8          3HD2      LEU   8   8.056  -0.898   5.734
   24    H    GLN  12           H        GLN  12  14.665   0.671  -1.612
   25    HA   GLN  12           HA       GLN  12  16.402   2.276  -3.369
   26   1HB   GLN  12          1HB       GLN  12  14.042   3.129  -1.689
   27   2HB   GLN  12          2HB       GLN  12  15.122   4.250  -2.505
   28   1HG   GLN  12          1HG       GLN  12  13.545   2.120  -3.926
   29   2HG   GLN  12          2HG       GLN  12  12.980   3.774  -3.696
   30   1HE2  GLN  12          1HE2      GLN  12  14.262   1.814  -5.895
   31   2HE2  GLN  12          2HE2      GLN  12  15.173   2.938  -6.841
   32    HA   PRO  16           HA       PRO  16  24.882   3.143   3.871
   33   1HB   PRO  16          1HB       PRO  16  23.192   0.737   4.471
   34   2HB   PRO  16          2HB       PRO  16  24.148   1.738   5.576
   35   1HG   PRO  16          1HG       PRO  16  21.520   2.063   5.390
   36   2HG   PRO  16          2HG       PRO  16  22.601   3.458   5.564
   37   1HD   PRO  16          1HD       PRO  16  21.078   2.531   3.202
   38   2HD   PRO  16          2HD       PRO  16  21.628   4.162   3.630

  No H/Q in entry =          38
  Start of MODEL   16
    1    H    PHE   2           H        PHE   2   2.320   3.551   0.803
    2    HA   PHE   2           HA       PHE   2  -0.062   3.360   1.969
    3   1HB   PHE   2          1HB       PHE   2   0.338   2.212  -0.708
    4   2HB   PHE   2          2HB       PHE   2  -0.140   1.048   0.524
    5    HD1  PHE   2           HD1      PHE   2  -1.072   4.419  -0.752
    6    HD2  PHE   2           HD2      PHE   2  -2.384   0.744   0.944
    7    HE1  PHE   2           HE1      PHE   2  -3.409   5.153  -0.982
    8    HE2  PHE   2           HE2      PHE   2  -4.723   1.469   0.715
    9    HZ   PHE   2           HZ       PHE   2  -5.239   3.676  -0.248
   10    H    GLY   7           H        GLY   7   5.960  -3.679  -0.335
   11   1HA   GLY   7          1HA       GLY   7   8.795  -3.889  -0.056
   12   2HA   GLY   7          2HA       GLY   7   7.615  -3.851   1.244
   13    H    LEU   8           H        LEU   8   6.557  -1.247   0.141
   14    HA   LEU   8           HA       LEU   8   7.062   0.999   0.128
   15   1HB   LEU   8          1HB       LEU   8   7.749   1.742   2.444
   16   2HB   LEU   8          2HB       LEU   8   6.288   0.785   2.322
   17    HG   LEU   8           HG       LEU   8   8.346  -1.064   2.802
   18   1HD1  LEU   8          1HD1      LEU   8   8.839   1.537   4.105
   19   2HD1  LEU   8          2HD1      LEU   8   8.947   0.106   5.130
   20   3HD1  LEU   8          3HD1      LEU   8   9.961   0.239   3.693
   21   1HD2  LEU   8          1HD2      LEU   8   5.902  -0.891   3.592
   22   2HD2  LEU   8          2HD2      LEU   8   7.087  -1.605   4.686
   23   3HD2  LEU   8          3HD2      LEU   8   6.556   0.059   4.926
   24    H    GLN  12           H        GLN  12  14.860  -0.072  -0.090
   25    HA   GLN  12           HA       GLN  12  16.674   0.637  -2.237
   26   1HB   GLN  12          1HB       GLN  12  14.683   2.205  -0.608
   27   2HB   GLN  12          2HB       GLN  12  15.770   2.975  -1.754
   28   1HG   GLN  12          1HG       GLN  12  13.755   0.840  -2.415
   29   2HG   GLN  12          2HG       GLN  12  13.563   2.565  -2.714
   30   1HE2  GLN  12          1HE2      GLN  12  13.215   1.322  -4.883
   31   2HE2  GLN  12          2HE2      GLN  12  14.602   1.270  -5.910
   32    HA   PRO  16           HA       PRO  16  25.717   4.532   2.874
   33   1HB   PRO  16          1HB       PRO  16  24.868   1.724   3.506
   34   2HB   PRO  16          2HB       PRO  16  25.555   2.955   4.576
   35   1HG   PRO  16          1HG       PRO  16  22.945   2.492   4.575
   36   2HG   PRO  16          2HG       PRO  16  23.568   4.148   4.693
   37   1HD   PRO  16          1HD       PRO  16  22.253   2.780   2.417
   38   2HD   PRO  16          2HD       PRO  16  22.283   4.503   2.838

  No H/Q in entry =          38
  Start of MODEL   17
    1    H    PHE   2           H        PHE   2   0.572   2.640   0.452
    2    HA   PHE   2           HA       PHE   2  -1.236   1.889   2.335
    3   1HB   PHE   2          1HB       PHE   2  -1.523   0.950  -0.285
    4   2HB   PHE   2          2HB       PHE   2  -0.574  -0.283   0.539
    5    HD1  PHE   2           HD1      PHE   2  -3.713   0.332  -0.439
    6    HD2  PHE   2           HD2      PHE   2  -1.604  -0.476   3.170
    7    HE1  PHE   2           HE1      PHE   2  -5.774  -0.564   0.560
    8    HE2  PHE   2           HE2      PHE   2  -3.662  -1.375   4.174
    9    HZ   PHE   2           HZ       PHE   2  -5.749  -1.421   2.869
   10    H    GLY   7           H        GLY   7   7.000  -3.471  -0.363
   11   1HA   GLY   7          1HA       GLY   7   9.691  -3.244   0.483
   12   2HA   GLY   7          2HA       GLY   7   8.304  -3.546   1.522
   13    H    LEU   8           H        LEU   8   7.018  -1.037   0.525
   14    HA   LEU   8           HA       LEU   8   7.006   1.215   0.896
   15   1HB   LEU   8          1HB       LEU   8   7.850   1.597   3.421
   16   2HB   LEU   8          2HB       LEU   8   6.265   0.978   3.001
   17    HG   LEU   8           HG       LEU   8   7.456  -1.358   3.169
   18   1HD1  LEU   8          1HD1      LEU   8   9.595   0.271   3.782
   19   2HD1  LEU   8          2HD1      LEU   8   9.034  -0.285   5.360
   20   3HD1  LEU   8          3HD1      LEU   8   9.472  -1.457   4.117
   21   1HD2  LEU   8          1HD2      LEU   8   5.949   0.277   4.922
   22   2HD2  LEU   8          2HD2      LEU   8   6.038  -1.483   4.866
   23   3HD2  LEU   8          3HD2      LEU   8   7.159  -0.576   5.882
   24    H    GLN  12           H        GLN  12  15.211   0.889  -0.078
   25    HA   GLN  12           HA       GLN  12  16.544   2.260  -2.305
   26   1HB   GLN  12          1HB       GLN  12  14.939   3.253   0.037
   27   2HB   GLN  12          2HB       GLN  12  15.993   4.332  -0.865
   28   1HG   GLN  12          1HG       GLN  12  13.480   2.984  -1.720
   29   2HG   GLN  12          2HG       GLN  12  13.972   4.666  -1.900
   30   1HE2  GLN  12          1HE2      GLN  12  13.627   1.725  -3.432
   31   2HE2  GLN  12          2HE2      GLN  12  14.543   2.058  -4.858
   32    HA   PRO  16           HA       PRO  16  25.638   3.225   3.245
   33   1HB   PRO  16          1HB       PRO  16  23.761   1.102   4.053
   34   2HB   PRO  16          2HB       PRO  16  24.380   2.466   4.983
   35   1HG   PRO  16          1HG       PRO  16  21.875   2.237   3.572
   36   2HG   PRO  16          2HG       PRO  16  22.441   3.552   4.612
   37   1HD   PRO  16          1HD       PRO  16  22.056   3.812   1.923
   38   2HD   PRO  16          2HD       PRO  16  23.228   4.773   2.834

  No H/Q in entry =          38
  Start of MODEL   18
    1    H    PHE   2           H        PHE   2   2.963   3.066   1.309
    2    HA   PHE   2           HA       PHE   2   0.809   3.070   2.548
    3   1HB   PHE   2          1HB       PHE   2   0.638   1.276   0.152
    4   2HB   PHE   2          2HB       PHE   2  -0.084   0.778   1.679
    5    HD1  PHE   2           HD1      PHE   2  -1.005   1.926  -1.305
    6    HD2  PHE   2           HD2      PHE   2  -1.275   3.123   2.769
    7    HE1  PHE   2           HE1      PHE   2  -3.015   3.242  -1.830
    8    HE2  PHE   2           HE2      PHE   2  -3.287   4.442   2.252
    9    HZ   PHE   2           HZ       PHE   2  -4.160   4.502  -0.051
   10    H    GLY   7           H        GLY   7   6.691  -3.659  -0.406
   11   1HA   GLY   7          1HA       GLY   7   9.499  -3.463  -0.008
   12   2HA   GLY   7          2HA       GLY   7   8.285  -3.702   1.239
   13    H    LEU   8           H        LEU   8   6.925  -1.184   0.266
   14    HA   LEU   8           HA       LEU   8   6.976   1.068   0.597
   15   1HB   LEU   8          1HB       LEU   8   7.601   1.741   2.859
   16   2HB   LEU   8          2HB       LEU   8   6.629   0.284   2.857
   17    HG   LEU   8           HG       LEU   8   8.762  -1.031   3.133
   18   1HD1  LEU   8          1HD1      LEU   8   9.852   1.753   3.390
   19   2HD1  LEU   8          2HD1      LEU   8  10.636   0.370   4.156
   20   3HD1  LEU   8          3HD1      LEU   8  10.449   0.419   2.403
   21   1HD2  LEU   8          1HD2      LEU   8   7.136   0.138   4.975
   22   2HD2  LEU   8          2HD2      LEU   8   8.419  -1.014   5.346
   23   3HD2  LEU   8          3HD2      LEU   8   8.723   0.719   5.479
   24    H    GLN  12           H        GLN  12  14.616   0.551  -1.195
   25    HA   GLN  12           HA       GLN  12  16.289   1.765  -3.231
   26   1HB   GLN  12          1HB       GLN  12  14.205   2.856  -1.355
   27   2HB   GLN  12          2HB       GLN  12  15.235   3.917  -2.301
   28   1HG   GLN  12          1HG       GLN  12  13.199   1.946  -3.278
   29   2HG   GLN  12          2HG       GLN  12  13.255   3.691  -3.531
   30   1HE2  GLN  12          1HE2      GLN  12  14.794   4.543  -4.990
   31   2HE2  GLN  12          2HE2      GLN  12  15.485   3.560  -6.231
   32    HA   PRO  16           HA       PRO  16  24.944   4.045   3.164
   33   1HB   PRO  16          1HB       PRO  16  23.147   1.965   4.336
   34   2HB   PRO  16          2HB       PRO  16  23.844   3.410   5.088
   35   1HG   PRO  16          1HG       PRO  16  21.310   3.415   4.362
   36   2HG   PRO  16          2HG       PRO  16  22.325   4.837   4.043
   37   1HD   PRO  16          1HD       PRO  16  21.418   2.693   2.167
   38   2HD   PRO  16          2HD       PRO  16  21.537   4.444   1.901

  No H/Q in entry =          38
  Start of MODEL   19
    1    H    PHE   2           H        PHE   2   3.705   2.739   1.564
    2    HA   PHE   2           HA       PHE   2   1.808   3.490   2.968
    3   1HB   PHE   2          1HB       PHE   2   0.593   3.497   0.582
    4   2HB   PHE   2          2HB       PHE   2   0.505   1.769   0.908
    5    HD1  PHE   2           HD1      PHE   2   0.166   4.718   3.166
    6    HD2  PHE   2           HD2      PHE   2  -1.663   1.265   1.478
    7    HE1  PHE   2           HE1      PHE   2  -1.811   5.075   4.586
    8    HE2  PHE   2           HE2      PHE   2  -3.644   1.616   2.894
    9    HZ   PHE   2           HZ       PHE   2  -3.720   3.525   4.450
   10    H    GLY   7           H        GLY   7   6.085  -2.960  -1.031
   11   1HA   GLY   7          1HA       GLY   7   8.854  -3.411  -0.496
   12   2HA   GLY   7          2HA       GLY   7   7.532  -3.588   0.648
   13    H    LEU   8           H        LEU   8   6.623  -0.790   0.207
   14    HA   LEU   8           HA       LEU   8   7.158   1.372   0.764
   15   1HB   LEU   8          1HB       LEU   8   8.015   1.453   3.190
   16   2HB   LEU   8          2HB       LEU   8   6.441   0.752   2.873
   17    HG   LEU   8           HG       LEU   8   7.893  -1.492   2.807
   18   1HD1  LEU   8          1HD1      LEU   8   9.677   0.498   3.888
   19   2HD1  LEU   8          2HD1      LEU   8   9.366  -0.786   5.055
   20   3HD1  LEU   8          3HD1      LEU   8   9.993  -1.181   3.455
   21   1HD2  LEU   8          1HD2      LEU   8   6.578  -0.009   5.020
   22   2HD2  LEU   8          2HD2      LEU   8   6.129  -1.533   4.255
   23   3HD2  LEU   8          3HD2      LEU   8   7.467  -1.483   5.403
   24    H    GLN  12           H        GLN  12  14.711  -0.335  -0.252
   25    HA   GLN  12           HA       GLN  12  16.496   0.147  -2.458
   26   1HB   GLN  12          1HB       GLN  12  14.468   1.762  -0.977
   27   2HB   GLN  12          2HB       GLN  12  15.679   2.611  -1.919
   28   1HG   GLN  12          1HG       GLN  12  13.683   0.595  -2.931
   29   2HG   GLN  12          2HG       GLN  12  13.696   2.331  -3.232
   30   1HE2  GLN  12          1HE2      GLN  12  14.590   2.995  -5.044
   31   2HE2  GLN  12          2HE2      GLN  12  15.694   2.097  -6.023
   32    HA   PRO  16           HA       PRO  16  24.075   5.775   1.569
   33   1HB   PRO  16          1HB       PRO  16  22.748   4.158   3.614
   34   2HB   PRO  16          2HB       PRO  16  22.784   5.910   3.424
   35   1HG   PRO  16          1HG       PRO  16  20.732   4.024   2.618
   36   2HG   PRO  16          2HG       PRO  16  20.668   5.793   2.657
   37   1HD   PRO  16          1HD       PRO  16  20.654   4.349   0.354
   38   2HD   PRO  16          2HD       PRO  16  21.328   5.986   0.467

  No H/Q in entry =          38
  Start of MODEL   20
    1    H    PHE   2           H        PHE   2   1.719   3.254   1.559
    2    HA   PHE   2           HA       PHE   2   0.329   2.601   3.422
    3   1HB   PHE   2          1HB       PHE   2  -0.541   1.009   1.089
    4   2HB   PHE   2          2HB       PHE   2  -0.137   0.083   2.530
    5    HD1  PHE   2           HD1      PHE   2  -1.148   1.231   4.767
    6    HD2  PHE   2           HD2      PHE   2  -2.744   1.560   0.836
    7    HE1  PHE   2           HE1      PHE   2  -3.364   1.731   5.713
    8    HE2  PHE   2           HE2      PHE   2  -4.962   2.061   1.774
    9    HZ   PHE   2           HZ       PHE   2  -5.276   2.147   4.215
   10    H    GLY   7           H        GLY   7   7.323  -3.189  -0.392
   11   1HA   GLY   7          1HA       GLY   7  10.030  -3.158   0.427
   12   2HA   GLY   7          2HA       GLY   7   8.632  -3.253   1.488
   13    H    LEU   8           H        LEU   8   7.579  -0.708   0.325
   14    HA   LEU   8           HA       LEU   8   7.841   1.560   0.456
   15   1HB   LEU   8          1HB       LEU   8   8.064   2.326   2.797
   16   2HB   LEU   8          2HB       LEU   8   6.867   1.067   2.571
   17    HG   LEU   8           HG       LEU   8   9.354  -0.152   3.272
   18   1HD1  LEU   8          1HD1      LEU   8   8.445   2.014   5.154
   19   2HD1  LEU   8          2HD1      LEU   8   9.653   0.778   5.507
   20   3HD1  LEU   8          3HD1      LEU   8   9.965   1.983   4.259
   21   1HD2  LEU   8          1HD2      LEU   8   6.723  -0.611   3.651
   22   2HD2  LEU   8          2HD2      LEU   8   8.007  -1.409   4.560
   23   3HD2  LEU   8          3HD2      LEU   8   7.183  -0.007   5.244
   24    H    GLN  12           H        GLN  12  14.475   0.019  -2.029
   25    HA   GLN  12           HA       GLN  12  16.625   0.658  -3.919
   26   1HB   GLN  12          1HB       GLN  12  14.342   2.324  -2.858
   27   2HB   GLN  12          2HB       GLN  12  15.586   2.935  -3.938
   28   1HG   GLN  12          1HG       GLN  12  13.814   0.604  -4.620
   29   2HG   GLN  12          2HG       GLN  12  13.420   2.276  -5.019
   30   1HE2  GLN  12          1HE2      GLN  12  15.238  -0.493  -5.852
   31   2HE2  GLN  12          2HE2      GLN  12  16.024   0.160  -7.245
   32    HA   PRO  16           HA       PRO  16  23.907   4.138   3.573
   33   1HB   PRO  16          1HB       PRO  16  22.159   1.932   4.577
   34   2HB   PRO  16          2HB       PRO  16  22.632   3.442   5.367
   35   1HG   PRO  16          1HG       PRO  16  20.223   3.224   4.324
   36   2HG   PRO  16          2HG       PRO  16  21.154   4.717   4.092
   37   1HD   PRO  16          1HD       PRO  16  20.655   2.478   2.179
   38   2HD   PRO  16          2HD       PRO  16  20.698   4.225   1.880

  No H/Q in entry =          38