*HEADER    PROTON TRANSPORT                        14-AUG-12   2LX4              
*TITLE     NMR SOLUTION STRUCTURE OF PEPTIDE A2N(1-17) FROM MUS MUSCULUS V-ATPASE
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: V-TYPE PROTON ATPASE 116 KDA SUBUNIT A ISOFORM 2;          
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: N-TERMINUS (RESIDUES 1-17);                                
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
*SOURCE   4 ORGANISM_COMMON: MOUSE;                                              
*SOURCE   5 ORGANISM_TAXID: 10090                                                
*KEYWDS    V-ATPASE, SUBUNIT A, ALPHA HELIX, PH SENSOR, SEC7 BINDING MOTIF,      
*KEYWDS   2 PROTON TRANSPORT                                                     
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    P.DIP, G.GRUBER, V.MARSHANSKY                                         
*REVDAT   1   09-JAN-13 2LX4    0                                                


1 MET H 2 GLY H  2.56
3 SER H 2 GLY H  2.35
4 LEU H 3 SER H  2.18
6 ARG H 7 SER H  2.41
6 ARG H 8 GLU H  3.14
7 SER H 8 GLU H  2.36
9 SER H 8 GLU H  2.25
10 MET H 8 GLU H  2.81
10 MET H 9 SER H  2.21
11 CYS H 8 GLU H  3.27
11 CYS H 12 LEU H  2.08
14 GLN H 11 CYS H  2.23
14 GLN H 16 PHE H  2.96
14 GLN H 17 LEU H  2.69
15 LEU H 16 PHE H  2.22
1 MET HA 1 MET H  2.12
3 SER HA 3 SER H  2.14
3 SER HA 4 LEU H  2.16
4 LEU HA 4 LEU H  2.15
4 LEU HA 5 PHE H  2.20
5 PHE HA 4 LEU H  2.57
5 PHE HA 5 PHE H  2.17
5 PHE HA 6 ARG H  2.20
5 PHE HA 8 GLU H  2.64
5 PHE HA 9 SER H  2.62
6 ARG HA 6 ARG H  2.17
6 ARG HA 7 SER H  2.20
6 ARG HA 8 GLU H  2.70
7 SER HA 7 SER H  2.23
7 SER HA 8 GLU H  2.27
7 SER HA 10 MET H  2.64
8 GLU HA 7 SER H  3.06
8 GLU HA 8 GLU H  2.15
8 GLU HA 9 SER H  2.63
8 GLU HA 10 MET H  3.03
8 GLU HA 11 CYS H  2.12
9 SER HA 9 SER H  2.11
9 SER HA 10 MET H  2.30
9 SER HA 12 LEU H  2.58
10 MET HA 10 MET H  2.17
10 MET HA 11 CYS H  2.31
10 MET HA 12 LEU H  2.61
10 MET HA 14 GLN HE21  3.17
11 CYS HA 11 CYS H  1.94
11 CYS HA 12 LEU H  2.40
11 CYS HA 14 GLN H  2.23
11 CYS HA 14 GLN HE21  3.03
12 LEU HA 12 LEU H  2.18
12 LEU HA 13 ALA H  2.15
12 LEU HA 14 GLN H  2.51
12 LEU HA 15 LEU H  2.44
12 LEU HA 16 PHE H  2.53
13 ALA HA 13 ALA H  1.98
13 ALA HA 14 GLN H  2.26
13 ALA HA 15 LEU H  2.28
13 ALA HA 16 PHE H  2.40
13 ALA HA 16 PHE QD1  2.58
13 ALA HA 16 PHE QE1  2.95
14 GLN HA 14 GLN H  2.15
14 GLN HA 14 GLN HE21  3.13
14 GLN HA 15 LEU H  2.75
14 GLN HA 16 PHE H  3.05
15 LEU HA 15 LEU H  2.19
15 LEU HA 16 PHE H  2.61
15 LEU HA 17 LEU H  2.55
16 PHE HA 16 PHE H  2.18
16 PHE HA 17 LEU H  3.00
17 LEU HA 16 PHE QD1  2.75
17 LEU HA 16 PHE QE1  3.05
17 LEU HA 17 LEU H  2.08
2 GLY HA2 1 MET H  3.26
2 GLY HA2 2 GLY H  2.01
2 GLY HA3 1 MET H  2.98
2 GLY HA3 2 GLY H  2.43
13 ALA HB 13 ALA H  1.81
13 ALA HB 14 GLN HE21  4.64
13 ALA HB 16 PHE QB2  2.94
1 MET HB2 1 MET H  3.90
1 MET HB2 2 GLY H  5.03
3 SER HB2 3 SER H  3.00
4 LEU HB2 4 LEU H  2.91
4 LEU HB2 5 PHE H  4.31
5 PHE HB2 5 PHE H  3.36
5 PHE HB2 8 GLU H  7.00
6 ARG HB2 5 PHE H  6.80
6 ARG HB2 6 ARG H  3.44
6 ARG HB2 7 SER H  3.87
6 ARG HB2 8 GLU H  6.34
6 ARG HB2 9 SER H  6.23
6 ARG HB2 9 SER HB2  6.12
7 SER HB2 7 SER H  3.29
7 SER HB2 8 GLU H  3.84
7 SER HB2 9 SER H  5.04
9 SER HB2 9 SER H  3.31
9 SER HB2 10 MET H  3.83
11 CYS HB2 8 GLU HA  4.28
11 CYS HB2 11 CYS H  3.17
11 CYS HB2 12 LEU H  3.82
14 GLN HB2 11 CYS HA  5.29
14 GLN HB2 14 GLN H  3.16
14 GLN HB2 15 LEU H  4.02
14 GLN HB2 17 LEU H  6.17
1 MET HB3 1 MET H  3.04
1 MET HB3 2 GLY H  5.07
3 SER HB3 3 SER H  3.13
3 SER HB3 4 LEU H  3.55
4 LEU HB3 5 LEU H  3.15
4 LEU HB3 5 PHE H  3.86
5 PHE HB3 3 SER HB2  5.96
5 PHE HB3 5 PHE H  2.98
5 PHE HB3 5 PHE QD1  3.34
5 PHE HB3 5 PHE QE1  5.30
5 PHE HB3 6 ARG H  4.04
5 PHE HB3 8 GLU H  6.69
6 ARG HB3 6 ARG H  3.09
6 ARG HB3 8 GLU H  7.23
7 SER HB3 7 SER H  3.36
7 SER HB3 8 GLU H  4.16
9 SER HB3 9 SER H  3.37
9 SER HB3 10 MET H  4.55
11 CYS HB3 8 GLU HA  4.71
11 CYS HB3 11 CYS H  3.53
11 CYS HB3 11 CYS HA  4.34
11 CYS HB3 12 LEU H  4.02
11 CYS HB3 14 GLN H  6.61
14 GLN HB3 11 CYS HA  5.25
14 GLN HB3 14 GLN HE21  5.94
14 GLN HB3 14 GLN HE22  6.69
14 GLN HB3 15 LEU H  4.20
14 GLN HB3 15 LEU HA  6.94
14 GLN HB3 16 PHE HA  5.96
14 GLN HB3 17 LEU H  6.12
4 LEU HD1 4 LEU H  3.34
4 LEU HD1 5 PHE H  4.18
4 LEU HD1 5 PHE HB3  3.78
4 LEU HD1 5 PHE QD1  2.80
4 LEU HD1 8 GLU QG3  3.51
15 LEU HD1 15 LEU H  3.26
15 LEU HD1 16 PHE H  3.86
17 LEU HD1 14 GLN HE21  5.00
17 LEU HD1 14 GLN HE22  4.87
17 LEU HD1 16 PHE QB2  3.83
17 LEU HD1 17 LEU H  2.42
4 LEU HD2 4 LEU H  3.62
4 LEU HD2 5 PHE H  4.29
4 LEU HD2 5 PHE QD1  4.63
4 LEU HD2 5 PHE QE1  4.73
15 LEU HD2 15 LEU H  3.31
15 LEU HD2 16 PHE H  3.99
17 LEU HD2 17 LEU H  4.26
17 LEU HG 17 LEU H  3.23
10 MET HG2 10 MET H  3.87
10 MET HG2 11 CYS H  5.99
14 GLN HG2 11 CYS HA  7.67
14 GLN HG2 14 GLN H  3.63
14 GLN HG2 14 GLN HE21  4.48
14 GLN HG2 14 GLN HE22  5.14
10 MET HG3 10 MET H  4.04
10 MET HG3 11 CYS H  5.83
14 GLN HG3 11 CYS HA  6.76
14 GLN HG3 14 GLN H  3.96
14 GLN HG3 14 GLN HE21  4.65
14 GLN HG3 14 GLN HE22  5.27
14 GLN HG3 15 LEU H  6.15
14 GLN HG3 17 LEU H  6.81
10 MET QB2 7 SER HA  6.28
10 MET QB2 10 MET H  3.14
10 MET QB2 11 CYS H  3.72
13 LEU QB2 12 LEU H  3.46
17 PHE QB2 13 ALA HA  3.37
17 PHE QB2 16 PHE H  2.61
17 PHE QB2 16 PHE QE1  4.56
17 PHE QB2 17 LEU H  3.19
17 PHE QB2 17 LEU HA  5.21
9 GLU QB3 5 PHE HB3  5.84
9 GLU QB3 7 SER H  5.91
9 GLU QB3 8 GLU H  2.93
9 GLU QB3 9 SER H  3.39
9 GLU QB3 11 CYS HB3  5.98
13 LEU QD1 12 LEU H  3.02
13 LEU QD1 13 ALA H  3.53
17 PHE QD1 16 PHE H  5.29
17 PHE QD1 17 LEU H  5.34
2 MET QG2 2 MET H  2.40
2 MET QG2 3 GLY H  5.00
7 ARG QG2 7 ARG H  3.99
9 GLU QG3 6 PHE QE1  6.42
9 GLU QG3 9 GLU H  3.68
9 GLU QG3 10 SER H  4.95
   6 PHE   PHI    -117    -57
   6 PHE   PSI    -32    28
   7 ARG   PHI    -96    -36 
   7 ARG   PSI     -67    -7 
   8 SER   PHI     -104    -44 
   8 SER   PSI    -54    6
   9 GLU   PHI    -92     -32
   9 GLU   PSI    -73    -13
  10 SER   PHI    -95    -35
  10 SER   PSI    -62    -2
  11 MET   PHI    -97    -37
  11 MET   PSI    -65    -5
  12 CYS   PHI    -96    -36
  12 CYS   PSI     -69    -9
  13 LEU   PHI    -98    -38 
  13 LEU   PSI    -63    -3
  15 GLN   PHI    -94    -34
  15 GLN   PSI     -70    -10
  16 LEU   PHI     -96    -36
  16 LEU   PSI    -74    1
  
  


  

  
# ------ read input files ------

read upl a2n01.upl   # read upper distance bounds
read aco a2n01.aco   # read dihedral angle restraints


# ------ structure calculation ------

calc_all 20 steps=5000   # calculate conformers


# ------ structure calculation ------

overview demo.ovw structures=20 pdb # write overview file and 20 best conformers
# Copyright (c) 2002-05 Peter Guntert. All rights reserved.
## 7MACROS: caliba - CYANA macro
##
## Parameters: dmin=dmin                 (default: 2.4)
##             dmax=dmax                 (default: 5.5)
##             vmin=Vmin                 (default: 0.0)
##             bb=A                      (default: calculated automatically)
##             sc=B                      (default: A/dmin2)
##             methyl=C                  (default: B/3)
##             weight=w                  (default: 1.0)
##             avedis=d                  (default: 3.4)
##             plot=file                 (required)
##
## Calibrates a peak list, i.e. derives upper limit distance constraints from
## all assigned peaks and adds them to the list of current distance
## constraints. The values dmin and dmax give the minimal and the maximal
## value in A for a distance constraints before possible pseudo atom
## corrections are added. Optionally, only peaks with volume larger than Vmin
## or from a peak list with given filename (without extension) may be
## considered. Peaks are classified into three calibration classes:
## class        peaks/constraints       function
## backbone     all  HN/Ha - HN/Ha, and  HN/Ha - Hb between residues (i, j) with
## |i - j| < 5  V = A/d6
## sidechain    not "backbone" and not "methyl" V = B/d4
## methyl       all involving methyl groups     V = C/d4
##
## The parameters A, B and C are either given by the user or calculated
## automatically as follows:
## The function calsca is used to calculate A by assuming an average distance
## of d A for all constraints from the class "backbone". By default, the
## scalar B is set to B = A/dmin2 in order to intersect the backbone
## calibration curve at dmin, and C is set to B/3 (see also Mumenthaler et
## al., 1997).
## Optionally, the resulting distance constraints may be given the relative
## weight w. Also optionally, a logarithmic plot of volumes versus
## corresponding minimal distances in the selected structures can be
## created.

var echo plt f

syntax dmin=@r=2.4 dmax=@r=5.5 vmin=@r=100.0 bb=@r=-1.0 sc=@r=-1.0 \
       methyl=@r=-1.0 weight=@r=1.0 avedis=@r=3.4 plot=@f.ps=

echo:=off
plt='$plot'.ne.' '

print
print "    Calibration class: backbone"
print
peaks select "H HN HA* HB* QA QB - METHYL, H HN HA* QA - METHYL levels=0..4" info=none
peaks select "+ H HN HA* QA      - METHYL, H HN HA* QA - METHYL levels=5.." info=none
peaks select "/ *,*"
f:=1/d**6
if (bb.le.0.0) bb=calscale('$f',avedis,vmin)
print "    Calibration function: $bb(1PE10.2) * $f"
calibrate bb*$f $dmin $dmax weight=$weight \
          plot=$if(plt,'caliba_bb.grf',' ') log dmin qfactor

print
print "    Calibration class: side-chain"
print
peaks select "! - METHYL, *"
peaks select "/ *, *"
f:=1/d**4
if (sc.le.0.0) sc=bb/(dmin)**2
print "    Calibration function: $sc(1PE10.2) * $f"
calibrate sc*$f $dmin $dmax weight=$weight \
          plot=$if(plt,'caliba_sc.grf',' ') log dmin qfactor

print
print "    Calibration class: methyl"
print
peaks select "METHYL ,*" info=none
peaks select "/ *, *"
f:=1/d**4
if (methyl.le.0.0) methyl=sc/3.0
print "    Calibration function: $methyl(1PE10.2) * $f"
calibrate methyl*$f $dmin $dmax weight=$weight \
          plot=$if(plt,'caliba_me.grf',' ') log dmin qfactor
print

if (plt) then
  print "x0=-160 y0=150 x1=210 y1=350"     >$plot(1:indexr('$plot','.'))grf
  print "marksize=4"                       >>
  print file=caliba_bb.grf                 >>
  print " "                                >>
  print "x0=-160 y0=-100 x1=210 y1=100"    >>
  print file=caliba_sc.grf                 >>
  print " "                                >>
  print "x0=-160 y0=-350 x1=210 y1=-150"   >>
  print file=caliba_me.grf                 >>
  print " "                                >>
  print "X0=0 X1=100 Y0=0 Y1=100 "         >>
  print "x0=-250 x1=250 y0=-350 y1=350 "   >>
  print "clip off "                        >>
  print "rotate=on "                       >>
  print "textsize=14 "                     >>
  print "weight=bold "                     >>
  print "text 6 78 \"Backbone class\" "    >>
  print "text 6 42 \"Side-chain class\" "  >>
  print "text 6 5 \"Methyl group class\" " >>
  print "rotate=off "                      >>.
  graf $plot replace
  remove caliba_bb.grf caliba_sc.grf caliba_me.grf
end if
MET
GLY
SER
LEU
PHE
ARG
SER
GLU
SER
MET
CYS
LEU
ALA
GLN
LEU
PHE
LEU


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   MET   1           H        MET   1  -5.141  -3.628  -6.220
    2    HA   MET   1           HA       MET   1  -7.755  -3.752  -4.868
    3    HB2  MET   1           2HB      MET   1  -6.848  -5.291  -3.246
    4    HB3  MET   1           3HB      MET   1  -6.584  -5.944  -4.857
    5    HG2  MET   1           2HG      MET   1  -4.260  -4.818  -4.658
    6    HG3  MET   1           3HG      MET   1  -4.608  -4.809  -2.931
    7    HE1  MET   1           3HE      MET   1  -4.601  -6.892  -6.112
    8    HE2  MET   1           1HE      MET   1  -2.892  -6.963  -5.681
    9    HE3  MET   1           2HE      MET   1  -3.875  -8.426  -5.630
   10    H    GLY   2           H        GLY   2  -4.403  -2.690  -4.756
   11    HA2  GLY   2           2HA      GLY   2  -3.629  -0.689  -3.827
   12    HA3  GLY   2           3HA      GLY   2  -5.179  -0.491  -3.022
   13    H    SER   3           H        SER   3  -3.210  -3.395  -2.853
   14    HA   SER   3           HA       SER   3  -2.382  -4.531  -1.056
   15    HB2  SER   3           2HB      SER   3  -0.507  -3.145  -1.116
   16    HB3  SER   3           3HB      SER   3  -1.425  -1.715  -0.645
   17    HG   SER   3           HG       SER   3  -0.264  -3.671   0.919
   18    H    LEU   4           H        LEU   4  -4.472  -5.111  -0.267
   19    HA   LEU   4           HA       LEU   4  -6.101  -3.658   1.416
   20    HB2  LEU   4           2HB      LEU   4  -7.183  -5.627   1.902
   21    HB3  LEU   4           3HB      LEU   4  -6.377  -6.020   0.385
   22    HG   LEU   4           HG       LEU   4  -4.514  -6.912   2.071
   23   HD11  LEU   4          1HD1      LEU   4  -5.228  -6.801   4.184
   24   HD12  LEU   4          2HD1      LEU   4  -6.263  -8.165   3.765
   25   HD13  LEU   4          3HD1      LEU   4  -6.902  -6.523   3.702
   26   HD21  LEU   4          3HD2      LEU   4  -6.991  -8.518   1.478
   27   HD22  LEU   4          1HD2      LEU   4  -5.339  -9.104   1.670
   28   HD23  LEU   4          2HD2      LEU   4  -5.770  -8.127   0.266
   29    H    PHE   5           H        PHE   5  -3.032  -5.100   2.083
   30    HA   PHE   5           HA       PHE   5  -3.138  -5.421   4.843
   31    HB2  PHE   5           2HB      PHE   5  -0.872  -4.693   2.994
   32    HB3  PHE   5           3HB      PHE   5  -0.628  -4.924   4.722
   33    HD1  PHE   5           HD1      PHE   5  -2.375  -7.197   5.294
   34    HD2  PHE   5           HD2      PHE   5   0.187  -6.475   1.973
   35    HE1  PHE   5           HE1      PHE   5  -2.158  -9.622   4.939
   36    HE2  PHE   5           HE2      PHE   5   0.408  -8.899   1.612
   37    HZ   PHE   5           HZ       PHE   5  -0.766 -10.476   3.095
   38    H    ARG   6           H        ARG   6  -2.790  -2.529   2.914
   39    HA   ARG   6           HA       ARG   6  -1.928  -0.806   4.994
   40    HB2  ARG   6           2HB      ARG   6  -2.279  -0.586   2.261
   41    HB3  ARG   6           3HB      ARG   6  -3.528   0.469   2.908
   42    HG2  ARG   6           2HG      ARG   6  -0.788   0.712   4.022
   43    HG3  ARG   6           3HG      ARG   6  -1.091   1.338   2.400
   44    HD2  ARG   6           2HD      ARG   6  -2.707   2.858   3.174
   45    HD3  ARG   6           3HD      ARG   6  -2.857   2.035   4.726
   46    HE   ARG   6           HE       ARG   6  -0.236   2.917   4.530
   47   HH11  ARG   6          1HH1      ARG   6  -3.428   4.303   4.640
   48   HH12  ARG   6          2HH1      ARG   6  -2.905   5.772   5.394
   49   HH21  ARG   6          1HH2      ARG   6   0.464   4.848   5.522
   50   HH22  ARG   6          2HH2      ARG   6  -0.691   6.082   5.894
   51    H    SER   7           H        SER   7  -5.057  -1.928   3.924
   52    HA   SER   7           HA       SER   7  -6.599   0.017   5.321
   53    HB2  SER   7           2HB      SER   7  -7.979  -2.508   4.953
   54    HB3  SER   7           3HB      SER   7  -8.306  -0.938   4.219
   55    HG   SER   7           HG       SER   7  -7.650  -1.936   2.478
   56    H    GLU   8           H        GLU   8  -5.366  -3.185   6.106
   57    HA   GLU   8           HA       GLU   8  -6.746  -3.269   8.644
   58    HB2  GLU   8           2HB      GLU   8  -5.146  -5.111   7.017
   59    HB3  GLU   8           3HB      GLU   8  -4.851  -5.257   8.744
   60    HG2  GLU   8           2HG      GLU   8  -7.217  -5.621   9.141
   61    HG3  GLU   8           3HG      GLU   8  -7.551  -5.417   7.422
   62    H    SER   9           H        SER   9  -3.541  -2.517   7.442
   63    HA   SER   9           HA       SER   9  -2.155  -2.544   9.885
   64    HB2  SER   9           2HB      SER   9  -1.148  -2.421   7.562
   65    HB3  SER   9           3HB      SER   9  -1.560  -0.707   7.561
   66    HG   SER   9           HG       SER   9   0.610  -1.741   8.497
   67    H    MET  10           H        MET  10  -3.883   0.055   8.204
   68    HA   MET  10           HA       MET  10  -3.278   2.027  10.184
   69    HB2  MET  10           2HB      MET  10  -5.167   1.908   7.849
   70    HB3  MET  10           3HB      MET  10  -5.207   3.257   8.977
   71    HG2  MET  10           2HG      MET  10  -2.535   2.611   7.985
   72    HG3  MET  10           3HG      MET  10  -3.671   3.119   6.737
   73    HE1  MET  10           3HE      MET  10  -0.876   5.228   8.587
   74    HE2  MET  10           1HE      MET  10  -1.753   5.269  10.117
   75    HE3  MET  10           2HE      MET  10  -1.415   3.724   9.336
   76    H    CYS  11           H        CYS  11  -5.466  -0.546  10.040
   77    HA   CYS  11           HA       CYS  11  -7.522   0.651  11.668
   78    HB2  CYS  11           2HB      CYS  11  -7.138  -1.847  10.216
   79    HB3  CYS  11           3HB      CYS  11  -7.870  -2.100  11.796
   80    HG   CYS  11           HG       CYS  11 -10.098  -0.592  11.357
   81    H    LEU  12           H        LEU  12  -4.697  -1.360  12.145
   82    HA   LEU  12           HA       LEU  12  -5.315  -1.644  14.993
   83    HB2  LEU  12           2HB      LEU  12  -2.973  -2.817  13.518
   84    HB3  LEU  12           3HB      LEU  12  -3.622  -3.302  15.083
   85    HG   LEU  12           HG       LEU  12  -5.615  -3.580  13.015
   86   HD11  LEU  12          1HD1      LEU  12  -4.645  -4.989  11.500
   87   HD12  LEU  12          2HD1      LEU  12  -3.360  -5.476  12.605
   88   HD13  LEU  12          3HD1      LEU  12  -3.294  -3.900  11.816
   89   HD21  LEU  12          3HD2      LEU  12  -4.235  -5.533  14.854
   90   HD22  LEU  12          1HD2      LEU  12  -5.681  -5.873  13.902
   91   HD23  LEU  12          2HD2      LEU  12  -5.733  -4.660  15.182
   92    H    ALA  13           H        ALA  13  -2.822  -0.376  12.823
   93    HA   ALA  13           HA       ALA  13  -0.920   0.454  14.626
   94    HB1  ALA  13           3HB      ALA  13  -0.189   2.033  12.989
   95    HB2  ALA  13           1HB      ALA  13  -0.773   0.603  12.138
   96    HB3  ALA  13           2HB      ALA  13  -1.776   2.052  12.220
   97    H    GLN  14           H        GLN  14  -3.919   2.096  13.714
   98    HA   GLN  14           HA       GLN  14  -3.514   4.510  15.040
   99    HB2  GLN  14           2HB      GLN  14  -5.828   3.013  14.010
  100    HB3  GLN  14           3HB      GLN  14  -6.204   4.131  15.315
  101    HG2  GLN  14           2HG      GLN  14  -6.277   4.888  12.808
  102    HG3  GLN  14           3HG      GLN  14  -5.703   5.972  14.074
  103   HE21  GLN  14          1HE2      GLN  14  -4.302   3.330  12.156
  104   HE22  GLN  14          2HE2      GLN  14  -2.896   4.205  11.665
  105    H    LEU  15           H        LEU  15  -5.259   1.636  16.229
  106    HA   LEU  15           HA       LEU  15  -5.398   2.693  18.900
  107    HB2  LEU  15           2HB      LEU  15  -6.463   0.407  17.436
  108    HB3  LEU  15           3HB      LEU  15  -6.002   0.018  19.092
  109    HG   LEU  15           HG       LEU  15  -8.361   0.573  18.960
  110   HD11  LEU  15          1HD1      LEU  15  -6.813   2.779  20.309
  111   HD12  LEU  15          2HD1      LEU  15  -7.077   1.170  20.979
  112   HD13  LEU  15          3HD1      LEU  15  -8.448   2.244  20.698
  113   HD21  LEU  15          3HD2      LEU  15  -8.798   3.119  18.514
  114   HD22  LEU  15          1HD2      LEU  15  -8.708   1.974  17.175
  115   HD23  LEU  15          2HD2      LEU  15  -7.319   2.990  17.560
  116    H    PHE  16           H        PHE  16  -2.872   1.564  17.242
  117    HA   PHE  16           HA       PHE  16  -1.752  -0.138  19.323
  118    HB2  PHE  16           2HB      PHE  16  -1.065  -1.045  17.340
  119    HB3  PHE  16           3HB      PHE  16  -1.071   0.505  16.506
  120    HD1  PHE  16           HD1      PHE  16   0.862   1.962  16.569
  121    HD2  PHE  16           HD2      PHE  16   0.877  -1.805  18.550
  122    HE1  PHE  16           HE1      PHE  16   3.310   2.086  16.779
  123    HE2  PHE  16           HE2      PHE  16   3.325  -1.687  18.765
  124    HZ   PHE  16           HZ       PHE  16   4.545   0.261  17.879
  125    H    LEU  17           H        LEU  17  -1.571   3.122  18.165
  126    HA   LEU  17           HA       LEU  17   0.878   3.719  19.590
  127    HB2  LEU  17           2HB      LEU  17  -0.947   5.804  18.478
  128    HB3  LEU  17           3HB      LEU  17   0.811   5.808  18.600
  129    HG   LEU  17           HG       LEU  17   0.037   3.709  16.837
  130   HD11  LEU  17          1HD1      LEU  17  -0.996   6.359  15.888
  131   HD12  LEU  17          2HD1      LEU  17  -2.044   5.194  16.695
  132   HD13  LEU  17          3HD1      LEU  17  -1.239   4.758  15.189
  133   HD21  LEU  17          3HD2      LEU  17   1.738   4.540  15.614
  134   HD22  LEU  17          1HD2      LEU  17   2.067   5.465  17.079
  135   HD23  LEU  17          2HD2      LEU  17   1.170   6.204  15.753
  Start of MODEL    2
    1    H1   MET   1           H        MET   1  -9.181  -6.870  -4.641
    2    HA   MET   1           HA       MET   1  -6.558  -5.966  -3.720
    3    HB2  MET   1           2HB      MET   1  -7.197  -3.703  -3.456
    4    HB3  MET   1           3HB      MET   1  -7.683  -4.147  -5.086
    5    HG2  MET   1           2HG      MET   1  -9.966  -4.687  -3.896
    6    HG3  MET   1           3HG      MET   1  -9.348  -3.547  -2.703
    7    HE1  MET   1           3HE      MET   1 -11.723  -3.909  -4.674
    8    HE2  MET   1           1HE      MET   1 -12.184  -2.208  -4.740
    9    HE3  MET   1           2HE      MET   1 -11.647  -3.033  -6.203
   10    H    GLY   2           H        GLY   2  -8.523  -8.001  -2.870
   11    HA2  GLY   2           2HA      GLY   2  -9.752  -6.991  -0.466
   12    HA3  GLY   2           3HA      GLY   2  -9.707  -8.667  -0.992
   13    H    SER   3           H        SER   3  -6.728  -8.482  -1.295
   14    HA   SER   3           HA       SER   3  -6.117  -9.102   1.484
   15    HB2  SER   3           2HB      SER   3  -4.008  -9.361  -0.580
   16    HB3  SER   3           3HB      SER   3  -4.482 -10.482   0.696
   17    HG   SER   3           HG       SER   3  -5.060 -10.687  -1.824
   18    H    LEU   4           H        LEU   4  -6.537  -6.428   1.196
   19    HA   LEU   4           HA       LEU   4  -4.162  -4.957   0.649
   20    HB2  LEU   4           2HB      LEU   4  -6.773  -4.307   0.937
   21    HB3  LEU   4           3HB      LEU   4  -6.134  -3.781   2.493
   22    HG   LEU   4           HG       LEU   4  -6.144  -1.896   1.045
   23   HD11  LEU   4          1HD1      LEU   4  -3.994  -1.169   1.347
   24   HD12  LEU   4          2HD1      LEU   4  -3.284  -2.700   0.836
   25   HD13  LEU   4          3HD1      LEU   4  -4.018  -2.558   2.433
   26   HD21  LEU   4          3HD2      LEU   4  -4.314  -3.044  -0.968
   27   HD22  LEU   4          1HD2      LEU   4  -5.635  -1.890  -1.156
   28   HD23  LEU   4          2HD2      LEU   4  -5.984  -3.613  -1.014
   29    H    PHE   5           H        PHE   5  -2.548  -4.302   1.967
   30    HA   PHE   5           HA       PHE   5  -2.691  -5.141   4.789
   31    HB2  PHE   5           2HB      PHE   5  -0.219  -5.462   4.669
   32    HB3  PHE   5           3HB      PHE   5  -1.120  -6.564   3.633
   33    HD1  PHE   5           HD1      PHE   5  -1.307  -5.996   1.166
   34    HD2  PHE   5           HD2      PHE   5   1.449  -4.093   3.793
   35    HE1  PHE   5           HE1      PHE   5   0.034  -5.277  -0.767
   36    HE2  PHE   5           HE2      PHE   5   2.794  -3.370   1.864
   37    HZ   PHE   5           HZ       PHE   5   2.087  -3.961  -0.420
   38    H    ARG   6           H        ARG   6  -1.679  -2.709   2.489
   39    HA   ARG   6           HA       ARG   6  -0.199  -1.009   4.091
   40    HB2  ARG   6           2HB      ARG   6  -1.106  -0.916   1.533
   41    HB3  ARG   6           3HB      ARG   6  -2.112   0.319   2.278
   42    HG2  ARG   6           2HG      ARG   6   0.897   0.237   2.356
   43    HG3  ARG   6           3HG      ARG   6  -0.079   1.253   1.294
   44    HD2  ARG   6           2HD      ARG   6  -1.130   2.201   3.392
   45    HD3  ARG   6           3HD      ARG   6   0.137   1.369   4.293
   46    HE   ARG   6           HE       ARG   6   1.468   2.825   2.399
   47   HH11  ARG   6          1HH1      ARG   6  -0.808   3.545   4.933
   48   HH12  ARG   6          2HH1      ARG   6  -0.189   5.138   5.216
   49   HH21  ARG   6          1HH2      ARG   6   2.293   4.921   2.762
   50   HH22  ARG   6          2HH2      ARG   6   1.575   5.920   3.980
   51    H    SER   7           H        SER   7  -3.724  -1.089   3.642
   52    HA   SER   7           HA       SER   7  -4.250   1.050   5.434
   53    HB2  SER   7           2HB      SER   7  -6.402  -0.924   5.118
   54    HB3  SER   7           3HB      SER   7  -6.394   0.804   4.763
   55    HG   SER   7           HG       SER   7  -6.133  -1.266   3.074
   56    H    GLU   8           H        GLU   8  -4.023  -2.437   5.794
   57    HA   GLU   8           HA       GLU   8  -5.176  -2.783   8.286
   58    HB2  GLU   8           2HB      GLU   8  -2.707  -4.194   7.262
   59    HB3  GLU   8           3HB      GLU   8  -3.807  -4.780   8.503
   60    HG2  GLU   8           2HG      GLU   8  -5.616  -4.752   6.757
   61    HG3  GLU   8           3HG      GLU   8  -4.351  -4.449   5.568
   62    H    SER   9           H        SER   9  -1.800  -1.969   7.523
   63    HA   SER   9           HA       SER   9  -0.816  -1.890  10.126
   64    HB2  SER   9           2HB      SER   9   0.078  -1.072   7.509
   65    HB3  SER   9           3HB      SER   9   0.518   0.146   8.705
   66    HG   SER   9           HG       SER   9   0.990  -2.602   9.150
   67    H    MET  10           H        MET  10  -2.543   0.545   8.264
   68    HA   MET  10           HA       MET  10  -2.214   2.573  10.293
   69    HB2  MET  10           2HB      MET  10  -3.506   2.410   7.616
   70    HB3  MET  10           3HB      MET  10  -4.093   3.637   8.730
   71    HG2  MET  10           2HG      MET  10  -1.164   3.422   8.334
   72    HG3  MET  10           3HG      MET  10  -2.129   4.095   7.022
   73    HE1  MET  10           3HE      MET  10  -4.108   6.827   8.743
   74    HE2  MET  10           1HE      MET  10  -3.025   7.065   7.371
   75    HE3  MET  10           2HE      MET  10  -4.010   5.606   7.473
   76    H    CYS  11           H        CYS  11  -4.224  -0.080   9.869
   77    HA   CYS  11           HA       CYS  11  -6.528   1.089  11.204
   78    HB2  CYS  11           2HB      CYS  11  -6.389  -0.823   9.321
   79    HB3  CYS  11           3HB      CYS  11  -6.361  -1.842  10.755
   80    HG   CYS  11           HG       CYS  11  -8.907  -0.287   9.335
   81    H    LEU  12           H        LEU  12  -3.776  -0.920  11.916
   82    HA   LEU  12           HA       LEU  12  -4.805  -1.531  14.585
   83    HB2  LEU  12           2HB      LEU  12  -2.190  -2.419  13.396
   84    HB3  LEU  12           3HB      LEU  12  -3.039  -3.104  14.780
   85    HG   LEU  12           HG       LEU  12  -4.671  -3.252  12.406
   86   HD11  LEU  12          1HD1      LEU  12  -2.180  -3.317  11.559
   87   HD12  LEU  12          2HD1      LEU  12  -3.392  -4.431  10.926
   88   HD13  LEU  12          3HD1      LEU  12  -2.258  -4.973  12.163
   89   HD21  LEU  12          3HD2      LEU  12  -5.300  -4.717  14.037
   90   HD22  LEU  12          1HD2      LEU  12  -3.642  -5.032  14.551
   91   HD23  LEU  12          2HD2      LEU  12  -4.265  -5.778  13.079
   92    H    ALA  13           H        ALA  13  -2.076   0.073  12.996
   93    HA   ALA  13           HA       ALA  13  -0.556   0.795  15.173
   94    HB1  ALA  13           3HB      ALA  13   0.047   1.195  12.805
   95    HB2  ALA  13           1HB      ALA  13  -1.090   2.544  12.776
   96    HB3  ALA  13           2HB      ALA  13   0.318   2.598  13.839
   97    H    GLN  14           H        GLN  14  -3.454   2.379  13.909
   98    HA   GLN  14           HA       GLN  14  -3.422   4.673  15.487
   99    HB2  GLN  14           2HB      GLN  14  -5.440   3.173  13.957
  100    HB3  GLN  14           3HB      GLN  14  -6.091   4.150  15.267
  101    HG2  GLN  14           2HG      GLN  14  -5.802   5.132  12.860
  102    HG3  GLN  14           3HG      GLN  14  -5.494   6.118  14.288
  103   HE21  GLN  14          1HE2      GLN  14  -3.665   3.714  12.419
  104   HE22  GLN  14          2HE2      GLN  14  -2.249   4.686  12.233
  105    H    LEU  15           H        LEU  15  -5.165   1.623  16.109
  106    HA   LEU  15           HA       LEU  15  -5.804   2.413  18.799
  107    HB2  LEU  15           2HB      LEU  15  -6.474   0.230  16.983
  108    HB3  LEU  15           3HB      LEU  15  -6.273  -0.292  18.654
  109    HG   LEU  15           HG       LEU  15  -8.606   0.170  18.167
  110   HD11  LEU  15          1HD1      LEU  15  -7.715   0.626  20.420
  111   HD12  LEU  15          2HD1      LEU  15  -9.079   1.662  20.003
  112   HD13  LEU  15          3HD1      LEU  15  -7.437   2.303  19.948
  113   HD21  LEU  15          3HD2      LEU  15  -7.490   2.753  17.183
  114   HD22  LEU  15          1HD2      LEU  15  -9.112   2.724  17.875
  115   HD23  LEU  15          2HD2      LEU  15  -8.732   1.718  16.477
  116    H    PHE  16           H        PHE  16  -2.977   1.560  17.503
  117    HA   PHE  16           HA       PHE  16  -2.116  -0.283  19.586
  118    HB2  PHE  16           2HB      PHE  16  -1.058  -0.962  17.676
  119    HB3  PHE  16           3HB      PHE  16  -1.018   0.660  16.994
  120    HD1  PHE  16           HD1      PHE  16   0.788   2.186  17.514
  121    HD2  PHE  16           HD2      PHE  16   0.698  -1.751  19.127
  122    HE1  PHE  16           HE1      PHE  16   3.156   2.396  18.150
  123    HE2  PHE  16           HE2      PHE  16   3.065  -1.548  19.766
  124    HZ   PHE  16           HZ       PHE  16   4.297   0.528  19.278
  125    H    LEU  17           H        LEU  17  -1.941   3.079  18.767
  126    HA   LEU  17           HA       LEU  17   0.197   3.642  20.636
  127    HB2  LEU  17           2HB      LEU  17  -1.540   5.742  19.416
  128    HB3  LEU  17           3HB      LEU  17   0.170   5.813  19.837
  129    HG   LEU  17           HG       LEU  17  -0.173   3.862  17.789
  130   HD11  LEU  17          1HD1      LEU  17  -2.285   5.259  17.423
  131   HD12  LEU  17          2HD1      LEU  17  -1.214   5.012  16.045
  132   HD13  LEU  17          3HD1      LEU  17  -1.189   6.545  16.917
  133   HD21  LEU  17          3HD2      LEU  17   1.679   5.678  18.530
  134   HD22  LEU  17          1HD2      LEU  17   0.974   6.492  17.133
  135   HD23  LEU  17          2HD2      LEU  17   1.659   4.876  16.958
  Start of MODEL    3
    1    H1   MET   1           H        MET   1  -8.056  -4.585  -3.556
    2    HA   MET   1           HA       MET   1  -9.819  -6.056  -5.399
    3    HB2  MET   1           2HB      MET   1  -8.392  -7.990  -5.283
    4    HB3  MET   1           3HB      MET   1  -7.421  -6.612  -5.783
    5    HG2  MET   1           2HG      MET   1  -7.008  -6.472  -3.156
    6    HG3  MET   1           3HG      MET   1  -7.330  -8.199  -3.293
    7    HE1  MET   1           3HE      MET   1  -4.537  -5.739  -5.684
    8    HE2  MET   1           1HE      MET   1  -5.548  -5.219  -4.336
    9    HE3  MET   1           2HE      MET   1  -3.882  -5.720  -4.046
   10    H    GLY   2           H        GLY   2  -8.511  -5.727  -2.146
   11    HA2  GLY   2           2HA      GLY   2 -10.461  -5.917  -0.489
   12    HA3  GLY   2           3HA      GLY   2 -10.612  -7.538  -1.151
   13    H    SER   3           H        SER   3  -7.673  -7.800  -1.417
   14    HA   SER   3           HA       SER   3  -7.175  -8.626   1.332
   15    HB2  SER   3           2HB      SER   3  -5.128  -9.132  -0.749
   16    HB3  SER   3           3HB      SER   3  -5.784 -10.216   0.478
   17    HG   SER   3           HG       SER   3  -6.651  -9.720  -2.109
   18    H    LEU   4           H        LEU   4  -7.162  -5.909   1.154
   19    HA   LEU   4           HA       LEU   4  -4.556  -4.840   0.680
   20    HB2  LEU   4           2HB      LEU   4  -7.030  -3.765   0.907
   21    HB3  LEU   4           3HB      LEU   4  -6.361  -3.379   2.490
   22    HG   LEU   4           HG       LEU   4  -6.026  -1.502   1.051
   23   HD11  LEU   4          1HD1      LEU   4  -3.820  -1.112   1.501
   24   HD12  LEU   4          2HD1      LEU   4  -3.315  -2.724   0.994
   25   HD13  LEU   4          3HD1      LEU   4  -4.110  -2.499   2.551
   26   HD21  LEU   4          3HD2      LEU   4  -6.237  -2.519  -1.107
   27   HD22  LEU   4          1HD2      LEU   4  -4.776  -3.474  -0.855
   28   HD23  LEU   4          2HD2      LEU   4  -4.665  -1.721  -1.025
   29    H    PHE   5           H        PHE   5  -2.912  -4.444   2.074
   30    HA   PHE   5           HA       PHE   5  -3.278  -5.335   4.859
   31    HB2  PHE   5           2HB      PHE   5  -0.874  -6.008   4.806
   32    HB3  PHE   5           3HB      PHE   5  -1.890  -6.938   3.709
   33    HD1  PHE   5           HD1      PHE   5  -1.902  -6.294   1.257
   34    HD2  PHE   5           HD2      PHE   5   0.998  -4.861   4.024
   35    HE1  PHE   5           HE1      PHE   5  -0.405  -5.725  -0.611
   36    HE2  PHE   5           HE2      PHE   5   2.498  -4.289   2.160
   37    HZ   PHE   5           HZ       PHE   5   1.797  -4.721  -0.161
   38    H    ARG   6           H        ARG   6  -1.889  -2.990   2.681
   39    HA   ARG   6           HA       ARG   6  -0.219  -1.577   4.382
   40    HB2  ARG   6           2HB      ARG   6  -0.046  -0.790   2.242
   41    HB3  ARG   6           3HB      ARG   6  -1.774  -0.920   1.940
   42    HG2  ARG   6           2HG      ARG   6  -2.192   1.100   3.181
   43    HG3  ARG   6           3HG      ARG   6  -0.494   1.201   3.649
   44    HD2  ARG   6           2HD      ARG   6  -0.687   2.702   1.869
   45    HD3  ARG   6           3HD      ARG   6   0.001   1.252   1.139
   46    HE   ARG   6           HE       ARG   6  -2.689   0.959   0.813
   47   HH11  ARG   6          1HH1      ARG   6  -0.368   3.417  -0.020
   48   HH12  ARG   6          2HH1      ARG   6  -1.232   3.939  -1.429
   49   HH21  ARG   6          1HH2      ARG   6  -3.835   1.638  -1.038
   50   HH22  ARG   6          2HH2      ARG   6  -3.204   2.927  -2.006
   51    H    SER   7           H        SER   7  -3.693  -1.069   3.793
   52    HA   SER   7           HA       SER   7  -3.968   1.040   5.661
   53    HB2  SER   7           2HB      SER   7  -6.367  -0.596   5.203
   54    HB3  SER   7           3HB      SER   7  -6.107   1.127   4.931
   55    HG   SER   7           HG       SER   7  -6.334   0.276   2.933
   56    H    GLU   8           H        GLU   8  -4.264  -2.452   5.903
   57    HA   GLU   8           HA       GLU   8  -5.540  -2.705   8.345
   58    HB2  GLU   8           2HB      GLU   8  -3.261  -4.423   7.350
   59    HB3  GLU   8           3HB      GLU   8  -4.477  -4.883   8.534
   60    HG2  GLU   8           2HG      GLU   8  -6.196  -4.520   6.720
   61    HG3  GLU   8           3HG      GLU   8  -4.845  -4.409   5.593
   62    H    SER   9           H        SER   9  -2.055  -2.373   7.720
   63    HA   SER   9           HA       SER   9  -1.183  -2.498  10.367
   64    HB2  SER   9           2HB      SER   9   0.037  -2.190   7.928
   65    HB3  SER   9           3HB      SER   9   0.319  -0.619   8.678
   66    HG   SER   9           HG       SER   9   1.214  -1.726  10.469
   67    H    MET  10           H        MET  10  -2.370   0.223   8.468
   68    HA   MET  10           HA       MET  10  -1.838   2.134  10.563
   69    HB2  MET  10           2HB      MET  10  -2.859   2.211   7.794
   70    HB3  MET  10           3HB      MET  10  -3.508   3.441   8.870
   71    HG2  MET  10           2HG      MET  10  -0.799   3.493   9.385
   72    HG3  MET  10           3HG      MET  10  -0.891   3.230   7.645
   73    HE1  MET  10           3HE      MET  10  -1.461   5.158   5.914
   74    HE2  MET  10           1HE      MET  10  -0.902   6.716   6.524
   75    HE3  MET  10           2HE      MET  10   0.076   5.270   6.774
   76    H    CYS  11           H        CYS  11  -4.190  -0.171  10.037
   77    HA   CYS  11           HA       CYS  11  -6.367   1.348  11.231
   78    HB2  CYS  11           2HB      CYS  11  -6.104  -1.241   9.817
   79    HB3  CYS  11           3HB      CYS  11  -7.348  -1.162  11.059
   80    HG   CYS  11           HG       CYS  11  -9.021   0.423   9.816
   81    H    LEU  12           H        LEU  12  -4.029  -1.100  12.075
   82    HA   LEU  12           HA       LEU  12  -5.271  -1.478  14.699
   83    HB2  LEU  12           2HB      LEU  12  -3.548  -3.255  14.970
   84    HB3  LEU  12           3HB      LEU  12  -4.671  -3.516  13.637
   85    HG   LEU  12           HG       LEU  12  -2.803  -2.494  12.169
   86   HD11  LEU  12          1HD1      LEU  12  -1.044  -1.760  13.327
   87   HD12  LEU  12          2HD1      LEU  12  -0.609  -3.460  13.504
   88   HD13  LEU  12          3HD1      LEU  12  -1.516  -2.645  14.778
   89   HD21  LEU  12          3HD2      LEU  12  -1.594  -4.812  12.293
   90   HD22  LEU  12          1HD2      LEU  12  -3.261  -4.701  11.727
   91   HD23  LEU  12          2HD2      LEU  12  -2.924  -5.217  13.380
   92    H    ALA  13           H        ALA  13  -2.543  -0.001  13.147
   93    HA   ALA  13           HA       ALA  13  -0.848   0.294  15.376
   94    HB1  ALA  13           3HB      ALA  13  -1.119   1.831  12.809
   95    HB2  ALA  13           1HB      ALA  13   0.081   2.246  14.034
   96    HB3  ALA  13           2HB      ALA  13   0.117   0.659  13.265
   97    H    GLN  14           H        GLN  14  -3.486   2.282  14.128
   98    HA   GLN  14           HA       GLN  14  -3.129   4.542  15.719
   99    HB2  GLN  14           2HB      GLN  14  -5.336   3.351  14.179
  100    HB3  GLN  14           3HB      GLN  14  -5.846   4.395  15.499
  101    HG2  GLN  14           2HG      GLN  14  -5.424   5.352  13.102
  102    HG3  GLN  14           3HG      GLN  14  -4.982   6.272  14.539
  103   HE21  GLN  14          1HE2      GLN  14  -3.503   3.655  12.646
  104   HE22  GLN  14          2HE2      GLN  14  -1.967   4.424  12.466
  105    H    LEU  15           H        LEU  15  -5.280   1.761  16.323
  106    HA   LEU  15           HA       LEU  15  -5.808   2.614  19.017
  107    HB2  LEU  15           2HB      LEU  15  -6.750   0.533  17.195
  108    HB3  LEU  15           3HB      LEU  15  -6.642   0.006  18.873
  109    HG   LEU  15           HG       LEU  15  -8.884   0.773  18.357
  110   HD11  LEU  15          1HD1      LEU  15  -7.471   2.774  20.112
  111   HD12  LEU  15          2HD1      LEU  15  -7.940   1.149  20.612
  112   HD13  LEU  15          3HD1      LEU  15  -9.176   2.327  20.169
  113   HD21  LEU  15          3HD2      LEU  15  -8.188   3.600  18.077
  114   HD22  LEU  15          1HD2      LEU  15  -9.376   2.630  17.207
  115   HD23  LEU  15          2HD2      LEU  15  -7.682   2.596  16.718
  116    H    PHE  16           H        PHE  16  -3.122   1.385  17.713
  117    HA   PHE  16           HA       PHE  16  -2.517  -0.559  19.794
  118    HB2  PHE  16           2HB      PHE  16  -1.558  -1.375  17.888
  119    HB3  PHE  16           3HB      PHE  16  -1.308   0.226  17.200
  120    HD1  PHE  16           HD1      PHE  16   0.684   1.505  17.714
  121    HD2  PHE  16           HD2      PHE  16   0.085  -2.385  19.334
  122    HE1  PHE  16           HE1      PHE  16   3.061   1.405  18.342
  123    HE2  PHE  16           HE2      PHE  16   2.460  -2.491  19.965
  124    HZ   PHE  16           HZ       PHE  16   3.952  -0.595  19.470
  125    H    LEU  17           H        LEU  17  -1.903   2.752  18.991
  126    HA   LEU  17           HA       LEU  17   0.298   3.017  20.856
  127    HB2  LEU  17           2HB      LEU  17  -1.140   5.332  19.635
  128    HB3  LEU  17           3HB      LEU  17   0.562   5.175  20.063
  129    HG   LEU  17           HG       LEU  17  -0.034   3.288  18.011
  130   HD11  LEU  17          1HD1      LEU  17  -0.897   4.575  16.264
  131   HD12  LEU  17          2HD1      LEU  17  -0.672   6.087  17.142
  132   HD13  LEU  17          3HD1      LEU  17  -1.934   4.960  17.637
  133   HD21  LEU  17          3HD2      LEU  17   1.467   5.736  17.360
  134   HD22  LEU  17          1HD2      LEU  17   1.925   4.041  17.195
  135   HD23  LEU  17          2HD2      LEU  17   2.045   4.838  18.764
  Start of MODEL    4
    1    H1   MET   1           H        MET   1  -3.862   1.901  -1.329
    2    HA   MET   1           HA       MET   1  -5.538   2.601  -3.648
    3    HB2  MET   1           2HB      MET   1  -4.987   0.493  -4.685
    4    HB3  MET   1           3HB      MET   1  -3.497   1.347  -4.306
    5    HG2  MET   1           2HG      MET   1  -3.743  -0.114  -2.079
    6    HG3  MET   1           3HG      MET   1  -4.575  -1.171  -3.216
    7    HE1  MET   1           3HE      MET   1  -1.687   0.503  -1.951
    8    HE2  MET   1           1HE      MET   1  -0.699  -0.959  -1.930
    9    HE3  MET   1           2HE      MET   1  -0.360   0.317  -3.099
   10    H    GLY   2           H        GLY   2  -5.094   0.564  -0.814
   11    HA2  GLY   2           2HA      GLY   2  -6.807  -0.138   0.626
   12    HA3  GLY   2           3HA      GLY   2  -7.985   0.275  -0.610
   13    H    SER   3           H        SER   3  -5.136  -1.786  -0.964
   14    HA   SER   3           HA       SER   3  -6.369  -3.764  -2.441
   15    HB2  SER   3           2HB      SER   3  -4.156  -4.427  -0.514
   16    HB3  SER   3           3HB      SER   3  -4.432  -5.056  -2.138
   17    HG   SER   3           HG       SER   3  -2.867  -3.077  -1.466
   18    H    LEU   4           H        LEU   4  -5.399  -4.231   0.957
   19    HA   LEU   4           HA       LEU   4  -7.901  -5.064   1.897
   20    HB2  LEU   4           2HB      LEU   4  -7.700  -6.945   0.433
   21    HB3  LEU   4           3HB      LEU   4  -6.062  -7.270   0.994
   22    HG   LEU   4           HG       LEU   4  -8.083  -8.730   1.803
   23   HD11  LEU   4          1HD1      LEU   4  -5.516  -8.220   2.722
   24   HD12  LEU   4          2HD1      LEU   4  -6.549  -9.577   3.169
   25   HD13  LEU   4          3HD1      LEU   4  -6.529  -8.121   4.163
   26   HD21  LEU   4          3HD2      LEU   4  -9.100  -6.437   2.667
   27   HD22  LEU   4          1HD2      LEU   4  -8.130  -6.834   4.085
   28   HD23  LEU   4          2HD2      LEU   4  -9.365  -7.959   3.519
   29    H    PHE   5           H        PHE   5  -4.489  -6.063   2.185
   30    HA   PHE   5           HA       PHE   5  -4.607  -6.231   5.032
   31    HB2  PHE   5           2HB      PHE   5  -2.329  -6.268   3.056
   32    HB3  PHE   5           3HB      PHE   5  -2.068  -6.365   4.794
   33    HD1  PHE   5           HD1      PHE   5  -4.268  -8.090   5.652
   34    HD2  PHE   5           HD2      PHE   5  -1.754  -8.348   2.227
   35    HE1  PHE   5           HE1      PHE   5  -4.634 -10.522   5.571
   36    HE2  PHE   5           HE2      PHE   5  -2.116 -10.780   2.141
   37    HZ   PHE   5           HZ       PHE   5  -3.558 -11.870   3.813
   38    H    ARG   6           H        ARG   6  -3.709  -3.763   2.726
   39    HA   ARG   6           HA       ARG   6  -2.327  -2.041   4.475
   40    HB2  ARG   6           2HB      ARG   6  -3.331  -1.965   1.769
   41    HB3  ARG   6           3HB      ARG   6  -3.639  -0.435   2.579
   42    HG2  ARG   6           2HG      ARG   6  -1.487  -0.532   1.340
   43    HG3  ARG   6           3HG      ARG   6  -1.322  -0.133   3.051
   44    HD2  ARG   6           2HD      ARG   6   0.344  -1.795   2.158
   45    HD3  ARG   6           3HD      ARG   6  -0.563  -2.315   3.578
   46    HE   ARG   6           HE       ARG   6  -1.894  -3.189   1.264
   47   HH11  ARG   6          1HH1      ARG   6   1.015  -3.793   3.078
   48   HH12  ARG   6          2HH1      ARG   6   1.133  -5.451   2.587
   49   HH21  ARG   6          1HH2      ARG   6  -1.750  -5.369   0.610
   50   HH22  ARG   6          2HH2      ARG   6  -0.440  -6.346   1.182
   51    H    SER   7           H        SER   7  -5.737  -2.492   3.799
   52    HA   SER   7           HA       SER   7  -6.601  -0.142   5.183
   53    HB2  SER   7           2HB      SER   7  -7.903  -2.476   3.888
   54    HB3  SER   7           3HB      SER   7  -8.829  -1.653   5.143
   55    HG   SER   7           HG       SER   7  -8.769  -0.919   2.726
   56    H    GLU   8           H        GLU   8  -6.128  -3.519   6.027
   57    HA   GLU   8           HA       GLU   8  -7.356  -3.280   8.612
   58    HB2  GLU   8           2HB      GLU   8  -5.898  -5.404   7.119
   59    HB3  GLU   8           3HB      GLU   8  -5.965  -5.537   8.870
   60    HG2  GLU   8           2HG      GLU   8  -8.571  -4.923   7.933
   61    HG3  GLU   8           3HG      GLU   8  -7.931  -6.250   6.966
   62    H    SER   9           H        SER   9  -4.096  -3.118   7.317
   63    HA   SER   9           HA       SER   9  -2.695  -3.227   9.756
   64    HB2  SER   9           2HB      SER   9  -1.818  -3.367   7.307
   65    HB3  SER   9           3HB      SER   9  -1.720  -1.609   7.419
   66    HG   SER   9           HG       SER   9  -0.071  -1.781   8.730
   67    H    MET  10           H        MET  10  -4.037  -0.518   7.920
   68    HA   MET  10           HA       MET  10  -3.034   1.472   9.720
   69    HB2  MET  10           2HB      MET  10  -4.889   1.460   7.375
   70    HB3  MET  10           3HB      MET  10  -4.867   2.861   8.438
   71    HG2  MET  10           2HG      MET  10  -2.184   2.197   7.841
   72    HG3  MET  10           3HG      MET  10  -3.090   2.191   6.330
   73    HE1  MET  10           3HE      MET  10  -0.919   3.689   6.420
   74    HE2  MET  10           1HE      MET  10  -1.459   5.223   5.737
   75    HE3  MET  10           2HE      MET  10  -0.786   5.173   7.366
   76    H    CYS  11           H        CYS  11  -5.641  -0.688   9.796
   77    HA   CYS  11           HA       CYS  11  -7.410   0.956  11.368
   78    HB2  CYS  11           2HB      CYS  11  -7.838  -1.206   9.803
   79    HB3  CYS  11           3HB      CYS  11  -7.760  -1.984  11.379
   80    HG   CYS  11           HG       CYS  11 -10.223  -1.545  11.910
   81    H    LEU  12           H        LEU  12  -4.942  -1.452  11.946
   82    HA   LEU  12           HA       LEU  12  -5.529  -1.448  14.815
   83    HB2  LEU  12           2HB      LEU  12  -3.440  -3.073  13.387
   84    HB3  LEU  12           3HB      LEU  12  -4.111  -3.344  14.994
   85    HG   LEU  12           HG       LEU  12  -6.175  -3.438  12.971
   86   HD11  LEU  12          1HD1      LEU  12  -3.955  -4.234  11.794
   87   HD12  LEU  12          2HD1      LEU  12  -5.477  -5.094  11.564
   88   HD13  LEU  12          3HD1      LEU  12  -4.280  -5.712  12.701
   89   HD21  LEU  12          3HD2      LEU  12  -6.710  -5.508  14.070
   90   HD22  LEU  12          1HD2      LEU  12  -6.294  -4.305  15.292
   91   HD23  LEU  12          2HD2      LEU  12  -5.127  -5.552  14.849
   92    H    ALA  13           H        ALA  13  -2.898  -0.770  12.540
   93    HA   ALA  13           HA       ALA  13  -0.861  -0.122  14.267
   94    HB1  ALA  13           3HB      ALA  13  -0.729  -0.192  11.774
   95    HB2  ALA  13           1HB      ALA  13  -1.481   1.403  11.744
   96    HB3  ALA  13           2HB      ALA  13   0.093   1.185  12.509
   97    H    GLN  14           H        GLN  14  -3.568   1.910  13.237
   98    HA   GLN  14           HA       GLN  14  -2.754   4.322  14.366
   99    HB2  GLN  14           2HB      GLN  14  -5.296   3.148  13.462
  100    HB3  GLN  14           3HB      GLN  14  -5.466   4.409  14.675
  101    HG2  GLN  14           2HG      GLN  14  -5.450   4.970  12.115
  102    HG3  GLN  14           3HG      GLN  14  -4.695   6.043  13.293
  103   HE21  GLN  14          1HE2      GLN  14  -3.761   3.071  11.586
  104   HE22  GLN  14          2HE2      GLN  14  -2.238   3.667  11.029
  105    H    LEU  15           H        LEU  15  -4.925   1.871  15.782
  106    HA   LEU  15           HA       LEU  15  -4.850   3.142  18.361
  107    HB2  LEU  15           2HB      LEU  15  -6.294   0.952  17.085
  108    HB3  LEU  15           3HB      LEU  15  -5.878   0.624  18.766
  109    HG   LEU  15           HG       LEU  15  -8.118   1.545  18.593
  110   HD11  LEU  15          1HD1      LEU  15  -7.906   3.337  20.195
  111   HD12  LEU  15          2HD1      LEU  15  -6.212   3.567  19.762
  112   HD13  LEU  15          3HD1      LEU  15  -6.724   2.078  20.557
  113   HD21  LEU  15          3HD2      LEU  15  -8.258   2.841  16.704
  114   HD22  LEU  15          1HD2      LEU  15  -6.717   3.644  17.007
  115   HD23  LEU  15          2HD2      LEU  15  -8.141   4.086  17.949
  116    H    PHE  16           H        PHE  16  -2.567   1.491  16.793
  117    HA   PHE  16           HA       PHE  16  -1.707  -0.205  18.998
  118    HB2  PHE  16           2HB      PHE  16  -1.205  -1.363  17.092
  119    HB3  PHE  16           3HB      PHE  16  -0.973   0.098  16.138
  120    HD1  PHE  16           HD1      PHE  16   1.171   1.221  16.081
  121    HD2  PHE  16           HD2      PHE  16   0.605  -2.332  18.354
  122    HE1  PHE  16           HE1      PHE  16   3.610   0.961  16.276
  123    HE2  PHE  16           HE2      PHE  16   3.043  -2.597  18.554
  124    HZ   PHE  16           HZ       PHE  16   4.549  -0.949  17.514
  125    H    LEU  17           H        LEU  17  -1.015   2.883  17.587
  126    HA   LEU  17           HA       LEU  17   1.519   3.180  18.956
  127    HB2  LEU  17           2HB      LEU  17   0.040   5.443  17.687
  128    HB3  LEU  17           3HB      LEU  17   1.777   5.170  17.805
  129    HG   LEU  17           HG       LEU  17   0.646   3.095  16.213
  130   HD11  LEU  17          1HD1      LEU  17  -1.168   4.884  15.960
  131   HD12  LEU  17          2HD1      LEU  17  -0.466   4.209  14.490
  132   HD13  LEU  17          3HD1      LEU  17   0.044   5.798  15.061
  133   HD21  LEU  17          3HD2      LEU  17   2.797   3.504  15.660
  134   HD22  LEU  17          1HD2      LEU  17   2.678   5.226  16.019
  135   HD23  LEU  17          2HD2      LEU  17   2.057   4.600  14.492
  Start of MODEL    5
    1    H1   MET   1           H        MET   1  -4.932 -11.322  -3.983
    2    HA   MET   1           HA       MET   1  -7.116 -10.253  -5.641
    3    HB2  MET   1           2HB      MET   1  -8.326  -9.563  -3.677
    4    HB3  MET   1           3HB      MET   1  -7.986 -11.283  -3.548
    5    HG2  MET   1           2HG      MET   1  -5.905 -10.490  -2.202
    6    HG3  MET   1           3HG      MET   1  -6.836  -9.006  -2.011
    7    HE1  MET   1           3HE      MET   1  -8.375  -8.724   0.131
    8    HE2  MET   1           1HE      MET   1  -9.365  -9.065  -1.289
    9    HE3  MET   1           2HE      MET   1  -9.716  -9.866   0.243
   10    H    GLY   2           H        GLY   2  -4.471  -9.604  -3.408
   11    HA2  GLY   2           2HA      GLY   2  -3.115  -7.644  -4.411
   12    HA3  GLY   2           3HA      GLY   2  -4.596  -6.749  -4.106
   13    H    SER   3           H        SER   3  -4.913  -8.575  -1.644
   14    HA   SER   3           HA       SER   3  -4.636  -8.247   0.599
   15    HB2  SER   3           2HB      SER   3  -2.684  -9.553   0.380
   16    HB3  SER   3           3HB      SER   3  -1.809  -8.263  -0.446
   17    HG   SER   3           HG       SER   3  -1.618  -8.790   2.041
   18    H    LEU   4           H        LEU   4  -5.756  -6.161   0.364
   19    HA   LEU   4           HA       LEU   4  -4.407  -3.712   0.101
   20    HB2  LEU   4           2HB      LEU   4  -6.970  -4.373   0.124
   21    HB3  LEU   4           3HB      LEU   4  -6.830  -3.894   1.815
   22    HG   LEU   4           HG       LEU   4  -7.684  -2.111   0.298
   23   HD11  LEU   4          1HD1      LEU   4  -5.285  -0.793   1.138
   24   HD12  LEU   4          2HD1      LEU   4  -5.788  -1.957   2.363
   25   HD13  LEU   4          3HD1      LEU   4  -6.907  -0.705   1.824
   26   HD21  LEU   4          3HD2      LEU   4  -4.923  -1.670  -0.707
   27   HD22  LEU   4          1HD2      LEU   4  -6.474  -1.230  -1.423
   28   HD23  LEU   4          2HD2      LEU   4  -5.910  -2.899  -1.500
   29    H    PHE   5           H        PHE   5  -3.018  -2.750   1.414
   30    HA   PHE   5           HA       PHE   5  -3.127  -3.389   4.289
   31    HB2  PHE   5           2HB      PHE   5  -0.820  -3.455   4.417
   32    HB3  PHE   5           3HB      PHE   5  -1.080  -4.109   2.803
   33    HD1  PHE   5           HD1      PHE   5  -1.527  -1.826   1.140
   34    HD2  PHE   5           HD2      PHE   5   1.137  -2.257   4.431
   35    HE1  PHE   5           HE1      PHE   5  -0.083  -0.071   0.196
   36    HE2  PHE   5           HE2      PHE   5   2.585  -0.503   3.493
   37    HZ   PHE   5           HZ       PHE   5   1.976   0.593   1.374
   38    H    ARG   6           H        ARG   6  -3.552  -1.000   1.997
   39    HA   ARG   6           HA       ARG   6  -2.466   1.292   3.125
   40    HB2  ARG   6           2HB      ARG   6  -3.936   0.813   0.927
   41    HB3  ARG   6           3HB      ARG   6  -5.179   1.523   1.947
   42    HG2  ARG   6           2HG      ARG   6  -2.561   2.787   1.166
   43    HG3  ARG   6           3HG      ARG   6  -4.166   3.225   0.578
   44    HD2  ARG   6           2HD      ARG   6  -3.910   4.809   2.200
   45    HD3  ARG   6           3HD      ARG   6  -4.641   3.523   3.158
   46    HE   ARG   6           HE       ARG   6  -2.686   3.340   4.327
   47   HH11  ARG   6          1HH1      ARG   6  -2.077   5.074   1.370
   48   HH12  ARG   6          2HH1      ARG   6  -0.446   5.478   1.790
   49   HH21  ARG   6          1HH2      ARG   6  -0.539   3.866   4.892
   50   HH22  ARG   6          2HH2      ARG   6   0.428   4.790   3.793
   51    H    SER   7           H        SER   7  -5.762   0.007   3.587
   52    HA   SER   7           HA       SER   7  -6.410   1.874   5.636
   53    HB2  SER   7           2HB      SER   7  -7.945  -0.621   5.663
   54    HB3  SER   7           3HB      SER   7  -8.496   1.038   5.432
   55    HG   SER   7           HG       SER   7  -8.746   0.430   3.436
   56    H    GLU   8           H        GLU   8  -5.033  -1.340   5.590
   57    HA   GLU   8           HA       GLU   8  -5.420  -2.144   8.210
   58    HB2  GLU   8           2HB      GLU   8  -3.001  -2.584   6.451
   59    HB3  GLU   8           3HB      GLU   8  -3.335  -3.465   7.935
   60    HG2  GLU   8           2HG      GLU   8  -5.567  -4.080   6.797
   61    HG3  GLU   8           3HG      GLU   8  -4.756  -3.589   5.311
   62    H    SER   9           H        SER   9  -2.880  -0.064   6.878
   63    HA   SER   9           HA       SER   9  -1.302   0.225   9.141
   64    HB2  SER   9           2HB      SER   9  -1.614   1.572   6.604
   65    HB3  SER   9           3HB      SER   9  -1.313   2.744   7.888
   66    HG   SER   9           HG       SER   9   0.604   1.804   8.317
   67    H    MET  10           H        MET  10  -4.300   1.839   8.261
   68    HA   MET  10           HA       MET  10  -4.183   3.637  10.522
   69    HB2  MET  10           2HB      MET  10  -6.249   3.109   8.392
   70    HB3  MET  10           3HB      MET  10  -6.552   4.195   9.742
   71    HG2  MET  10           2HG      MET  10  -4.118   4.589   8.073
   72    HG3  MET  10           3HG      MET  10  -5.686   5.110   7.460
   73    HE1  MET  10           3HE      MET  10  -4.387   8.557   8.484
   74    HE2  MET  10           1HE      MET  10  -3.929   7.266   7.373
   75    HE3  MET  10           2HE      MET  10  -5.612   7.781   7.480
   76    H    CYS  11           H        CYS  11  -5.182   0.450   9.964
   77    HA   CYS  11           HA       CYS  11  -7.207   0.432  12.044
   78    HB2  CYS  11           2HB      CYS  11  -6.574  -1.210   9.808
   79    HB3  CYS  11           3HB      CYS  11  -6.457  -2.208  11.252
   80    HG   CYS  11           HG       CYS  11  -9.029  -1.995  12.030
   81    H    LEU  12           H        LEU  12  -3.845  -0.344  11.630
   82    HA   LEU  12           HA       LEU  12  -3.725  -1.673  14.230
   83    HB2  LEU  12           2HB      LEU  12  -1.455  -1.177  12.321
   84    HB3  LEU  12           3HB      LEU  12  -1.513  -2.328  13.654
   85    HG   LEU  12           HG       LEU  12  -3.589  -2.843  11.695
   86   HD11  LEU  12          1HD1      LEU  12  -1.546  -1.807  10.391
   87   HD12  LEU  12          2HD1      LEU  12  -2.407  -3.218   9.779
   88   HD13  LEU  12          3HD1      LEU  12  -0.875  -3.420  10.628
   89   HD21  LEU  12          3HD2      LEU  12  -2.478  -4.278  13.582
   90   HD22  LEU  12          1HD2      LEU  12  -1.309  -4.662  12.318
   91   HD23  LEU  12          2HD2      LEU  12  -3.017  -5.035  12.082
   92    H    ALA  13           H        ALA  13  -2.313   1.106  12.531
   93    HA   ALA  13           HA       ALA  13  -0.664   2.114  14.486
   94    HB1  ALA  13           3HB      ALA  13  -1.262   4.389  13.489
   95    HB2  ALA  13           1HB      ALA  13  -0.596   3.172  12.399
   96    HB3  ALA  13           2HB      ALA  13  -2.330   3.496  12.407
   97    H    GLN  14           H        GLN  14  -4.164   2.505  14.173
   98    HA   GLN  14           HA       GLN  14  -4.571   4.401  16.173
   99    HB2  GLN  14           2HB      GLN  14  -6.215   2.405  14.768
  100    HB3  GLN  14           3HB      GLN  14  -6.815   2.859  16.358
  101    HG2  GLN  14           2HG      GLN  14  -7.547   4.162  14.208
  102    HG3  GLN  14           3HG      GLN  14  -7.270   5.001  15.734
  103   HE21  GLN  14          1HE2      GLN  14  -5.232   3.820  13.075
  104   HE22  GLN  14          2HE2      GLN  14  -4.378   5.304  12.845
  105    H    LEU  15           H        LEU  15  -4.835   0.853  16.440
  106    HA   LEU  15           HA       LEU  15  -4.994   0.975  19.309
  107    HB2  LEU  15           2HB      LEU  15  -5.258  -1.050  17.225
  108    HB3  LEU  15           3HB      LEU  15  -4.452  -1.644  18.676
  109    HG   LEU  15           HG       LEU  15  -6.831  -2.123  18.749
  110   HD11  LEU  15          1HD1      LEU  15  -5.622  -1.624  20.838
  111   HD12  LEU  15          2HD1      LEU  15  -7.329  -1.190  20.920
  112   HD13  LEU  15          3HD1      LEU  15  -6.111   0.065  20.695
  113   HD21  LEU  15          3HD2      LEU  15  -7.045   0.791  18.153
  114   HD22  LEU  15          1HD2      LEU  15  -8.301   0.015  19.118
  115   HD23  LEU  15          2HD2      LEU  15  -7.955  -0.567  17.489
  116    H    PHE  16           H        PHE  16  -2.497   1.525  17.345
  117    HA   PHE  16           HA       PHE  16  -0.504  -0.045  18.773
  118    HB2  PHE  16           2HB      PHE  16   0.192   0.013  16.596
  119    HB3  PHE  16           3HB      PHE  16  -0.550   1.580  16.289
  120    HD1  PHE  16           HD1      PHE  16   0.633   3.636  16.775
  121    HD2  PHE  16           HD2      PHE  16   2.428  -0.158  17.481
  122    HE1  PHE  16           HE1      PHE  16   2.832   4.719  16.979
  123    HE2  PHE  16           HE2      PHE  16   4.631   0.919  17.687
  124    HZ   PHE  16           HZ       PHE  16   4.835   3.360  17.437
  125    H    LEU  17           H        LEU  17  -1.804   3.166  18.688
  126    HA   LEU  17           HA       LEU  17   0.383   4.320  20.195
  127    HB2  LEU  17           2HB      LEU  17  -2.259   5.657  19.813
  128    HB3  LEU  17           3HB      LEU  17  -0.650   6.369  19.907
  129    HG   LEU  17           HG       LEU  17  -0.772   4.719  17.587
  130   HD11  LEU  17          1HD1      LEU  17  -2.897   6.835  17.535
  131   HD12  LEU  17          2HD1      LEU  17  -3.266   5.158  17.938
  132   HD13  LEU  17          3HD1      LEU  17  -2.577   5.555  16.363
  133   HD21  LEU  17          3HD2      LEU  17   0.404   7.029  18.340
  134   HD22  LEU  17          1HD2      LEU  17  -0.887   7.647  17.309
  135   HD23  LEU  17          2HD2      LEU  17   0.276   6.487  16.666
  Start of MODEL    6
    1    H1   MET   1           H        MET   1  -3.536   0.744  -2.029
    2    HA   MET   1           HA       MET   1  -5.405   1.429  -4.200
    3    HB2  MET   1           2HB      MET   1  -5.199  -0.806  -5.086
    4    HB3  MET   1           3HB      MET   1  -3.596  -0.093  -4.962
    5    HG2  MET   1           2HG      MET   1  -3.602  -1.312  -2.632
    6    HG3  MET   1           3HG      MET   1  -4.808  -2.323  -3.423
    7    HE1  MET   1           3HE      MET   1  -1.569  -1.489  -2.591
    8    HE2  MET   1           1HE      MET   1  -0.818  -3.042  -2.957
    9    HE3  MET   1           2HE      MET   1  -0.507  -1.648  -3.991
   10    H    GLY   2           H        GLY   2  -4.822  -0.401  -1.252
   11    HA2  GLY   2           2HA      GLY   2  -6.411  -0.780   0.433
   12    HA3  GLY   2           3HA      GLY   2  -7.684  -0.359  -0.703
   13    H    SER   3           H        SER   3  -5.098  -2.738  -1.118
   14    HA   SER   3           HA       SER   3  -6.663  -4.700  -2.264
   15    HB2  SER   3           2HB      SER   3  -4.344  -5.419  -0.489
   16    HB3  SER   3           3HB      SER   3  -4.841  -6.157  -2.012
   17    HG   SER   3           HG       SER   3  -3.041  -4.860  -2.364
   18    H    LEU   4           H        LEU   4  -5.403  -4.950   1.062
   19    HA   LEU   4           HA       LEU   4  -7.865  -5.414   2.310
   20    HB2  LEU   4           2HB      LEU   4  -8.010  -7.432   1.035
   21    HB3  LEU   4           3HB      LEU   4  -6.362  -7.882   1.465
   22    HG   LEU   4           HG       LEU   4  -8.420  -9.033   2.610
   23   HD11  LEU   4          1HD1      LEU   4  -6.455  -8.275   4.653
   24   HD12  LEU   4          2HD1      LEU   4  -5.769  -8.883   3.148
   25   HD13  LEU   4          3HD1      LEU   4  -6.918  -9.867   4.053
   26   HD21  LEU   4          3HD2      LEU   4  -8.035  -6.942   4.681
   27   HD22  LEU   4          1HD2      LEU   4  -9.428  -7.973   4.354
   28   HD23  LEU   4          2HD2      LEU   4  -9.108  -6.574   3.329
   29    H    PHE   5           H        PHE   5  -4.565  -6.769   2.384
   30    HA   PHE   5           HA       PHE   5  -4.411  -6.625   5.237
   31    HB2  PHE   5           2HB      PHE   5  -2.391  -7.206   3.077
   32    HB3  PHE   5           3HB      PHE   5  -1.939  -7.118   4.776
   33    HD1  PHE   5           HD1      PHE   5  -4.194  -8.411   6.098
   34    HD2  PHE   5           HD2      PHE   5  -2.195  -9.428   2.481
   35    HE1  PHE   5           HE1      PHE   5  -4.857 -10.761   6.397
   36    HE2  PHE   5           HE2      PHE   5  -2.856 -11.780   2.773
   37    HZ   PHE   5           HZ       PHE   5  -4.190 -12.449   4.732
   38    H    ARG   6           H        ARG   6  -3.992  -4.377   2.737
   39    HA   ARG   6           HA       ARG   6  -1.997  -2.736   3.952
   40    HB2  ARG   6           2HB      ARG   6  -2.131  -2.347   1.682
   41    HB3  ARG   6           3HB      ARG   6  -3.886  -2.458   1.659
   42    HG2  ARG   6           2HG      ARG   6  -4.084  -0.272   2.653
   43    HG3  ARG   6           3HG      ARG   6  -2.331  -0.163   2.832
   44    HD2  ARG   6           2HD      ARG   6  -3.411  -0.693   0.119
   45    HD3  ARG   6           3HD      ARG   6  -3.627   0.927   0.781
   46    HE   ARG   6           HE       ARG   6  -1.215  -0.192  -0.212
   47   HH11  ARG   6          1HH1      ARG   6  -2.474   1.938   2.238
   48   HH12  ARG   6          2HH1      ARG   6  -1.015   2.863   2.367
   49   HH21  ARG   6          1HH2      ARG   6   0.711   1.019  -0.051
   50   HH22  ARG   6          2HH2      ARG   6   0.796   2.340   1.064
   51    H    SER   7           H        SER   7  -5.530  -2.398   3.609
   52    HA   SER   7           HA       SER   7  -5.715  -0.093   5.240
   53    HB2  SER   7           2HB      SER   7  -8.128  -1.727   5.224
   54    HB3  SER   7           3HB      SER   7  -7.864  -0.107   4.577
   55    HG   SER   7           HG       SER   7  -7.670  -0.943   2.665
   56    H    GLU   8           H        GLU   8  -5.809  -3.527   5.910
   57    HA   GLU   8           HA       GLU   8  -6.870  -3.412   8.515
   58    HB2  GLU   8           2HB      GLU   8  -5.446  -5.393   6.866
   59    HB3  GLU   8           3HB      GLU   8  -5.229  -5.591   8.599
   60    HG2  GLU   8           2HG      GLU   8  -7.810  -5.382   8.691
   61    HG3  GLU   8           3HG      GLU   8  -7.725  -5.777   6.975
   62    H    SER   9           H        SER   9  -3.618  -3.004   7.264
   63    HA   SER   9           HA       SER   9  -2.267  -3.134   9.750
   64    HB2  SER   9           2HB      SER   9  -1.253  -3.317   7.408
   65    HB3  SER   9           3HB      SER   9  -1.330  -1.556   7.354
   66    HG   SER   9           HG       SER   9   0.662  -2.058   8.144
   67    H    MET  10           H        MET  10  -3.699  -0.488   7.908
   68    HA   MET  10           HA       MET  10  -2.782   1.529   9.747
   69    HB2  MET  10           2HB      MET  10  -4.837   1.699   7.536
   70    HB3  MET  10           3HB      MET  10  -4.142   3.066   8.397
   71    HG2  MET  10           2HG      MET  10  -2.151   1.298   7.207
   72    HG3  MET  10           3HG      MET  10  -3.238   2.040   6.035
   73    HE1  MET  10           3HE      MET  10   0.126   3.437   8.391
   74    HE2  MET  10           1HE      MET  10  -0.271   1.953   7.526
   75    HE3  MET  10           2HE      MET  10   0.426   3.319   6.657
   76    H    CYS  11           H        CYS  11  -5.289  -0.714   9.736
   77    HA   CYS  11           HA       CYS  11  -7.184   0.905  11.208
   78    HB2  CYS  11           2HB      CYS  11  -7.541  -1.197   9.570
   79    HB3  CYS  11           3HB      CYS  11  -7.485  -2.047  11.109
   80    HG   CYS  11           HG       CYS  11  -9.943  -0.298   9.770
   81    H    LEU  12           H        LEU  12  -4.721  -1.485  11.860
   82    HA   LEU  12           HA       LEU  12  -5.457  -1.559  14.693
   83    HB2  LEU  12           2HB      LEU  12  -3.731  -3.344  14.833
   84    HB3  LEU  12           3HB      LEU  12  -5.075  -3.711  13.754
   85    HG   LEU  12           HG       LEU  12  -3.483  -2.879  11.885
   86   HD11  LEU  12          1HD1      LEU  12  -1.107  -3.796  12.917
   87   HD12  LEU  12          2HD1      LEU  12  -1.763  -2.820  14.231
   88   HD13  LEU  12          3HD1      LEU  12  -1.531  -2.107  12.634
   89   HD21  LEU  12          3HD2      LEU  12  -4.271  -5.206  12.245
   90   HD22  LEU  12          1HD2      LEU  12  -2.876  -5.477  13.289
   91   HD23  LEU  12          2HD2      LEU  12  -2.640  -5.108  11.580
   92    H    ALA  13           H        ALA  13  -3.035  -0.349  12.515
   93    HA   ALA  13           HA       ALA  13  -0.962   0.142  14.348
   94    HB1  ALA  13           3HB      ALA  13  -1.699   1.333  11.701
   95    HB2  ALA  13           1HB      ALA  13  -0.350   1.973  12.640
   96    HB3  ALA  13           2HB      ALA  13  -0.339   0.289  12.114
   97    H    GLN  14           H        GLN  14  -3.762   2.072  13.391
   98    HA   GLN  14           HA       GLN  14  -3.096   4.465  14.654
   99    HB2  GLN  14           2HB      GLN  14  -5.553   3.203  13.647
  100    HB3  GLN  14           3HB      GLN  14  -5.814   4.376  14.930
  101    HG2  GLN  14           2HG      GLN  14  -5.796   5.089  12.406
  102    HG3  GLN  14           3HG      GLN  14  -5.129   6.134  13.660
  103   HE21  GLN  14          1HE2      GLN  14  -3.982   3.334  11.798
  104   HE22  GLN  14          2HE2      GLN  14  -2.491   4.056  11.309
  105    H    LEU  15           H        LEU  15  -5.134   1.819  15.907
  106    HA   LEU  15           HA       LEU  15  -5.172   2.952  18.550
  107    HB2  LEU  15           2HB      LEU  15  -6.445   0.731  17.142
  108    HB3  LEU  15           3HB      LEU  15  -6.045   0.365  18.819
  109    HG   LEU  15           HG       LEU  15  -8.334   1.142  18.634
  110   HD11  LEU  15          1HD1      LEU  15  -6.612   3.266  19.899
  111   HD12  LEU  15          2HD1      LEU  15  -6.995   1.711  20.636
  112   HD13  LEU  15          3HD1      LEU  15  -8.282   2.870  20.304
  113   HD21  LEU  15          3HD2      LEU  15  -7.670   3.908  17.951
  114   HD22  LEU  15          1HD2      LEU  15  -9.005   2.891  17.408
  115   HD23  LEU  15          2HD2      LEU  15  -7.427   2.762  16.632
  116    H    PHE  16           H        PHE  16  -2.770   1.526  16.930
  117    HA   PHE  16           HA       PHE  16  -1.829  -0.219  19.063
  118    HB2  PHE  16           2HB      PHE  16  -1.230  -1.251  17.115
  119    HB3  PHE  16           3HB      PHE  16  -1.092   0.265  16.230
  120    HD1  PHE  16           HD1      PHE  16   0.971   1.534  16.247
  121    HD2  PHE  16           HD2      PHE  16   0.635  -2.153  18.347
  122    HE1  PHE  16           HE1      PHE  16   3.421   1.432  16.453
  123    HE2  PHE  16           HE2      PHE  16   3.084  -2.260  18.558
  124    HZ   PHE  16           HZ       PHE  16   4.480  -0.466  17.611
  125    H    LEU  17           H        LEU  17  -1.329   2.975  17.825
  126    HA   LEU  17           HA       LEU  17   1.170   3.361  19.237
  127    HB2  LEU  17           2HB      LEU  17  -0.437   5.585  18.058
  128    HB3  LEU  17           3HB      LEU  17   1.313   5.420  18.191
  129    HG   LEU  17           HG       LEU  17   0.338   3.358  16.482
  130   HD11  LEU  17          1HD1      LEU  17  -1.581   5.038  16.282
  131   HD12  LEU  17          2HD1      LEU  17  -0.813   4.487  14.793
  132   HD13  LEU  17          3HD1      LEU  17  -0.416   6.073  15.455
  133   HD21  LEU  17          3HD2      LEU  17   2.534   4.911  16.689
  134   HD22  LEU  17          1HD2      LEU  17   1.722   5.687  15.330
  135   HD23  LEU  17          2HD2      LEU  17   2.124   3.972  15.254
  Start of MODEL    7
    1    H1   MET   1           H        MET   1  -6.295  -6.746  -5.481
    2    HA   MET   1           HA       MET   1  -5.972  -9.658  -5.794
    3    HB2  MET   1           2HB      MET   1  -4.352  -9.671  -4.006
    4    HB3  MET   1           3HB      MET   1  -3.832  -8.526  -5.235
    5    HG2  MET   1           2HG      MET   1  -5.152  -6.839  -3.669
    6    HG3  MET   1           3HG      MET   1  -4.744  -8.054  -2.460
    7    HE1  MET   1           3HE      MET   1  -0.995  -7.966  -2.128
    8    HE2  MET   1           1HE      MET   1  -2.421  -7.806  -1.103
    9    HE3  MET   1           2HE      MET   1  -2.352  -9.076  -2.325
   10    H    GLY   2           H        GLY   2  -7.153  -7.000  -3.816
   11    HA2  GLY   2           2HA      GLY   2  -9.096  -7.003  -2.521
   12    HA3  GLY   2           3HA      GLY   2  -9.191  -8.748  -2.710
   13    H    SER   3           H        SER   3  -6.270  -7.164  -1.642
   14    HA   SER   3           HA       SER   3  -6.814  -7.987   1.124
   15    HB2  SER   3           2HB      SER   3  -4.624  -8.920  -0.662
   16    HB3  SER   3           3HB      SER   3  -4.205  -8.587   1.018
   17    HG   SER   3           HG       SER   3  -5.715 -10.088   1.674
   18    H    LEU   4           H        LEU   4  -7.216  -5.567   1.029
   19    HA   LEU   4           HA       LEU   4  -5.169  -3.705   0.661
   20    HB2  LEU   4           2HB      LEU   4  -7.804  -3.562   1.252
   21    HB3  LEU   4           3HB      LEU   4  -7.100  -3.128   2.809
   22    HG   LEU   4           HG       LEU   4  -7.570  -1.110   1.643
   23   HD11  LEU   4          1HD1      LEU   4  -5.563  -0.063   1.911
   24   HD12  LEU   4          2HD1      LEU   4  -4.662  -1.328   1.076
   25   HD13  LEU   4          3HD1      LEU   4  -5.212  -1.584   2.732
   26   HD21  LEU   4          3HD2      LEU   4  -7.217  -0.704  -0.570
   27   HD22  LEU   4          1HD2      LEU   4  -7.414  -2.455  -0.636
   28   HD23  LEU   4          2HD2      LEU   4  -5.798  -1.748  -0.653
   29    H    PHE   5           H        PHE   5  -3.502  -3.020   1.869
   30    HA   PHE   5           HA       PHE   5  -3.239  -4.129   4.587
   31    HB2  PHE   5           2HB      PHE   5  -0.844  -4.292   4.252
   32    HB3  PHE   5           3HB      PHE   5  -1.668  -5.154   2.957
   33    HD1  PHE   5           HD1      PHE   5  -2.088  -3.770   0.780
   34    HD2  PHE   5           HD2      PHE   5   0.833  -2.809   3.723
   35    HE1  PHE   5           HE1      PHE   5  -0.845  -2.456  -0.888
   36    HE2  PHE   5           HE2      PHE   5   2.080  -1.493   2.060
   37    HZ   PHE   5           HZ       PHE   5   1.241  -1.314  -0.248
   38    H    ARG   6           H        ARG   6  -2.796  -1.381   2.474
   39    HA   ARG   6           HA       ARG   6  -1.356   0.349   4.067
   40    HB2  ARG   6           2HB      ARG   6  -3.727   1.199   2.408
   41    HB3  ARG   6           3HB      ARG   6  -2.294   2.140   2.797
   42    HG2  ARG   6           2HG      ARG   6  -1.073   0.184   1.530
   43    HG3  ARG   6           3HG      ARG   6  -2.662  -0.018   0.791
   44    HD2  ARG   6           2HD      ARG   6  -2.313   2.685   0.649
   45    HD3  ARG   6           3HD      ARG   6  -0.666   2.095   0.429
   46    HE   ARG   6           HE       ARG   6  -1.263   1.314  -1.635
   47   HH11  ARG   6          1HH1      ARG   6  -4.143   1.958   0.212
   48   HH12  ARG   6          2HH1      ARG   6  -5.216   1.691  -1.122
   49   HH21  ARG   6          1HH2      ARG   6  -2.665   0.961  -3.400
   50   HH22  ARG   6          2HH2      ARG   6  -4.374   1.123  -3.176
   51    H    SER   7           H        SER   7  -4.862  -0.216   4.072
   52    HA   SER   7           HA       SER   7  -5.388   1.652   6.159
   53    HB2  SER   7           2HB      SER   7  -7.335  -0.522   5.853
   54    HB3  SER   7           3HB      SER   7  -7.559   1.222   5.708
   55    HG   SER   7           HG       SER   7  -7.253   1.096   3.616
   56    H    GLU   8           H        GLU   8  -4.692  -1.784   6.034
   57    HA   GLU   8           HA       GLU   8  -5.475  -2.574   8.570
   58    HB2  GLU   8           2HB      GLU   8  -3.016  -3.498   7.073
   59    HB3  GLU   8           3HB      GLU   8  -3.822  -4.362   8.375
   60    HG2  GLU   8           2HG      GLU   8  -5.865  -4.448   6.929
   61    HG3  GLU   8           3HG      GLU   8  -4.879  -3.804   5.618
   62    H    SER   9           H        SER   9  -2.369  -1.184   7.550
   63    HA   SER   9           HA       SER   9  -1.095  -1.275  10.040
   64    HB2  SER   9           2HB      SER   9  -0.592  -0.109   7.450
   65    HB3  SER   9           3HB      SER   9  -0.154   1.031   8.722
   66    HG   SER   9           HG       SER   9   0.927  -1.463   8.109
   67    H    MET  10           H        MET  10  -3.276   1.099   8.633
   68    HA   MET  10           HA       MET  10  -2.939   2.966  10.805
   69    HB2  MET  10           2HB      MET  10  -4.952   2.888   8.550
   70    HB3  MET  10           3HB      MET  10  -4.764   4.217   9.687
   71    HG2  MET  10           2HG      MET  10  -2.225   3.929   8.749
   72    HG3  MET  10           3HG      MET  10  -3.186   3.513   7.332
   73    HE1  MET  10           3HE      MET  10  -1.144   6.062   7.610
   74    HE2  MET  10           1HE      MET  10  -1.975   5.578   6.131
   75    HE3  MET  10           2HE      MET  10  -2.085   7.244   6.699
   76    H    CYS  11           H        CYS  11  -4.686   0.129  10.338
   77    HA   CYS  11           HA       CYS  11  -6.921   0.867  12.034
   78    HB2  CYS  11           2HB      CYS  11  -6.503  -1.072  10.052
   79    HB3  CYS  11           3HB      CYS  11  -6.668  -1.976  11.553
   80    HG   CYS  11           HG       CYS  11  -8.957   0.324  10.468
   81    H    LEU  12           H        LEU  12  -3.871  -0.800  12.270
   82    HA   LEU  12           HA       LEU  12  -4.480  -1.698  14.986
   83    HB2  LEU  12           2HB      LEU  12  -1.949  -2.176  13.435
   84    HB3  LEU  12           3HB      LEU  12  -2.528  -3.043  14.856
   85    HG   LEU  12           HG       LEU  12  -4.413  -3.252  12.677
   86   HD11  LEU  12          1HD1      LEU  12  -2.039  -2.980  11.565
   87   HD12  LEU  12          2HD1      LEU  12  -3.194  -4.180  10.986
   88   HD13  LEU  12          3HD1      LEU  12  -1.875  -4.667  12.051
   89   HD21  LEU  12          3HD2      LEU  12  -4.438  -5.500  13.288
   90   HD22  LEU  12          1HD2      LEU  12  -4.064  -4.664  14.795
   91   HD23  LEU  12          2HD2      LEU  12  -2.779  -5.457  13.885
   92    H    ALA  13           H        ALA  13  -2.161   0.314  13.217
   93    HA   ALA  13           HA       ALA  13  -0.487   1.094  15.255
   94    HB1  ALA  13           3HB      ALA  13   0.019   3.052  13.960
   95    HB2  ALA  13           1HB      ALA  13  -0.239   1.698  12.859
   96    HB3  ALA  13           2HB      ALA  13  -1.500   2.913  13.075
   97    H    GLN  14           H        GLN  14  -3.681   2.378  14.443
   98    HA   GLN  14           HA       GLN  14  -3.723   4.565  16.166
   99    HB2  GLN  14           2HB      GLN  14  -5.724   2.919  14.771
  100    HB3  GLN  14           3HB      GLN  14  -6.321   3.730  16.212
  101    HG2  GLN  14           2HG      GLN  14  -6.441   4.879  13.865
  102    HG3  GLN  14           3HG      GLN  14  -6.079   5.811  15.317
  103   HE21  GLN  14          1HE2      GLN  14  -4.222   3.764  13.085
  104   HE22  GLN  14          2HE2      GLN  14  -2.962   4.913  12.811
  105    H    LEU  15           H        LEU  15  -5.013   1.293  16.762
  106    HA   LEU  15           HA       LEU  15  -5.410   1.843  19.557
  107    HB2  LEU  15           2HB      LEU  15  -6.037  -0.298  17.678
  108    HB3  LEU  15           3HB      LEU  15  -5.578  -0.886  19.274
  109    HG   LEU  15           HG       LEU  15  -7.990  -0.687  19.086
  110   HD11  LEU  15          1HD1      LEU  15  -6.898  -0.256  21.252
  111   HD12  LEU  15          2HD1      LEU  15  -8.409   0.634  21.064
  112   HD13  LEU  15          3HD1      LEU  15  -6.866   1.466  20.872
  113   HD21  LEU  15          3HD2      LEU  15  -8.818   1.800  19.035
  114   HD22  LEU  15          1HD2      LEU  15  -8.496   0.928  17.536
  115   HD23  LEU  15          2HD2      LEU  15  -7.305   2.065  18.167
  116    H    PHE  16           H        PHE  16  -2.681   1.421  17.891
  117    HA   PHE  16           HA       PHE  16  -1.367  -0.419  19.726
  118    HB2  PHE  16           2HB      PHE  16  -0.477  -0.852  17.665
  119    HB3  PHE  16           3HB      PHE  16  -0.706   0.800  17.101
  120    HD1  PHE  16           HD1      PHE  16   0.961   2.504  17.522
  121    HD2  PHE  16           HD2      PHE  16   1.521  -1.502  18.849
  122    HE1  PHE  16           HE1      PHE  16   3.349   2.966  17.900
  123    HE2  PHE  16           HE2      PHE  16   3.908  -1.046  19.230
  124    HZ   PHE  16           HZ       PHE  16   4.825   1.190  18.756
  125    H    LEU  17           H        LEU  17  -1.682   2.980  19.136
  126    HA   LEU  17           HA       LEU  17   0.587   3.694  20.787
  127    HB2  LEU  17           2HB      LEU  17  -1.514   5.631  19.924
  128    HB3  LEU  17           3HB      LEU  17   0.214   5.887  20.153
  129    HG   LEU  17           HG       LEU  17  -0.148   4.029  18.023
  130   HD11  LEU  17          1HD1      LEU  17  -1.517   5.142  16.495
  131   HD12  LEU  17          2HD1      LEU  17  -1.566   6.612  17.467
  132   HD13  LEU  17          3HD1      LEU  17  -2.436   5.174  18.000
  133   HD21  LEU  17          3HD2      LEU  17   1.557   6.017  18.677
  134   HD22  LEU  17          1HD2      LEU  17   0.601   6.813  17.427
  135   HD23  LEU  17          2HD2      LEU  17   1.443   5.305  17.067
  Start of MODEL    8
    1    H1   MET   1           H        MET   1  -5.818  -6.694  -6.896
    2    HA   MET   1           HA       MET   1  -3.160  -6.971  -5.712
    3    HB2  MET   1           2HB      MET   1  -2.048  -5.743  -7.402
    4    HB3  MET   1           3HB      MET   1  -2.997  -6.960  -8.245
    5    HG2  MET   1           2HG      MET   1  -4.777  -5.032  -8.343
    6    HG3  MET   1           3HG      MET   1  -3.355  -4.014  -8.132
    7    HE1  MET   1           3HE      MET   1  -5.388  -6.326 -10.067
    8    HE2  MET   1           1HE      MET   1  -5.522  -4.958 -11.173
    9    HE3  MET   1           2HE      MET   1  -4.700  -6.432 -11.688
   10    H    GLY   2           H        GLY   2  -5.781  -5.932  -4.830
   11    HA2  GLY   2           2HA      GLY   2  -5.540  -3.060  -4.776
   12    HA3  GLY   2           3HA      GLY   2  -6.732  -4.025  -3.919
   13    H    SER   3           H        SER   3  -4.533  -5.696  -2.751
   14    HA   SER   3           HA       SER   3  -3.478  -5.793  -0.732
   15    HB2  SER   3           2HB      SER   3  -1.725  -4.674  -2.024
   16    HB3  SER   3           3HB      SER   3  -2.441  -3.104  -1.664
   17    HG   SER   3           HG       SER   3  -0.600  -3.998  -0.302
   18    H    LEU   4           H        LEU   4  -5.557  -5.631   0.353
   19    HA   LEU   4           HA       LEU   4  -6.626  -3.188   1.268
   20    HB2  LEU   4           2HB      LEU   4  -8.090  -4.463   2.569
   21    HB3  LEU   4           3HB      LEU   4  -7.758  -5.456   1.151
   22    HG   LEU   4           HG       LEU   4  -7.789  -6.895   3.041
   23   HD11  LEU   4          1HD1      LEU   4  -5.960  -7.186   1.343
   24   HD12  LEU   4          2HD1      LEU   4  -5.647  -7.905   2.922
   25   HD13  LEU   4          3HD1      LEU   4  -4.878  -6.381   2.480
   26   HD21  LEU   4          3HD2      LEU   4  -5.558  -5.624   4.479
   27   HD22  LEU   4          1HD2      LEU   4  -7.009  -6.414   5.097
   28   HD23  LEU   4          2HD2      LEU   4  -7.089  -4.748   4.523
   29    H    PHE   5           H        PHE   5  -3.833  -4.836   2.167
   30    HA   PHE   5           HA       PHE   5  -3.672  -4.436   4.917
   31    HB2  PHE   5           2HB      PHE   5  -1.862  -5.102   2.771
   32    HB3  PHE   5           3HB      PHE   5  -1.086  -3.996   3.900
   33    HD1  PHE   5           HD2      PHE   5  -0.953  -4.616   6.317
   34    HD2  PHE   5           HD1      PHE   5  -2.219  -7.360   3.319
   35    HE1  PHE   5           HE2      PHE   5  -0.516  -6.489   7.852
   36    HE2  PHE   5           HE1      PHE   5  -1.785  -9.237   4.850
   37    HZ   PHE   5           HZ       PHE   5  -0.932  -8.803   7.119
   38    H    ARG   6           H        ARG   6  -3.451  -2.177   2.310
   39    HA   ARG   6           HA       ARG   6  -1.971  -0.115   3.395
   40    HB2  ARG   6           2HB      ARG   6  -3.326  -0.411   1.103
   41    HB3  ARG   6           3HB      ARG   6  -4.459   0.631   1.954
   42    HG2  ARG   6           2HG      ARG   6  -1.566   1.227   1.370
   43    HG3  ARG   6           3HG      ARG   6  -2.975   1.956   0.595
   44    HD2  ARG   6           2HD      ARG   6  -2.619   3.574   2.132
   45    HD3  ARG   6           3HD      ARG   6  -3.550   2.486   3.160
   46    HE   ARG   6           HE       ARG   6  -1.011   1.648   3.534
   47   HH11  ARG   6          1HH1      ARG   6  -2.536   4.773   3.702
   48   HH12  ARG   6          2HH1      ARG   6  -1.453   5.382   4.909
   49   HH21  ARG   6          1HH2      ARG   6   0.422   2.438   5.123
   50   HH22  ARG   6          2HH2      ARG   6   0.230   4.054   5.716
   51    H    SER   7           H        SER   7  -5.446  -0.751   3.786
   52    HA   SER   7           HA       SER   7  -5.816   1.456   5.582
   53    HB2  SER   7           2HB      SER   7  -7.888  -0.568   5.747
   54    HB3  SER   7           3HB      SER   7  -7.994   1.096   5.173
   55    HG   SER   7           HG       SER   7  -8.270  -0.936   3.690
   56    H    GLU   8           H        GLU   8  -5.137  -1.956   5.881
   57    HA   GLU   8           HA       GLU   8  -5.857  -2.420   8.520
   58    HB2  GLU   8           2HB      GLU   8  -3.693  -3.554   6.772
   59    HB3  GLU   8           3HB      GLU   8  -3.852  -4.065   8.447
   60    HG2  GLU   8           2HG      GLU   8  -6.329  -4.129   6.864
   61    HG3  GLU   8           3HG      GLU   8  -5.075  -5.266   6.372
   62    H    SER   9           H        SER   9  -2.932  -0.947   7.209
   63    HA   SER   9           HA       SER   9  -1.408  -0.841   9.543
   64    HB2  SER   9           2HB      SER   9  -1.322   0.340   6.908
   65    HB3  SER   9           3HB      SER   9  -0.847   1.523   8.126
   66    HG   SER   9           HG       SER   9   0.241  -1.085   7.839
   67    H    MET  10           H        MET  10  -3.989   1.244   8.392
   68    HA   MET  10           HA       MET  10  -3.604   3.171  10.513
   69    HB2  MET  10           2HB      MET  10  -5.824   2.894   8.480
   70    HB3  MET  10           3HB      MET  10  -5.618   4.251   9.579
   71    HG2  MET  10           2HG      MET  10  -3.298   4.498   8.501
   72    HG3  MET  10           3HG      MET  10  -3.945   3.463   7.229
   73    HE1  MET  10           3HE      MET  10  -2.929   6.548   7.990
   74    HE2  MET  10           1HE      MET  10  -3.902   7.725   7.108
   75    HE3  MET  10           2HE      MET  10  -4.321   7.303   8.769
   76    H    CYS  11           H        CYS  11  -5.231   0.213  10.111
   77    HA   CYS  11           HA       CYS  11  -7.285   0.749  12.081
   78    HB2  CYS  11           2HB      CYS  11  -6.622  -1.451  10.222
   79    HB3  CYS  11           3HB      CYS  11  -7.371  -1.941  11.737
   80    HG   CYS  11           HG       CYS  11  -9.117   0.563  10.678
   81    H    LEU  12           H        LEU  12  -4.100  -0.610  11.953
   82    HA   LEU  12           HA       LEU  12  -4.354  -1.700  14.658
   83    HB2  LEU  12           2HB      LEU  12  -1.962  -1.843  12.839
   84    HB3  LEU  12           3HB      LEU  12  -2.283  -2.813  14.275
   85    HG   LEU  12           HG       LEU  12  -4.333  -3.114  12.225
   86   HD11  LEU  12          1HD1      LEU  12  -3.142  -3.964  10.479
   87   HD12  LEU  12          2HD1      LEU  12  -1.764  -4.406  11.485
   88   HD13  LEU  12          3HD1      LEU  12  -2.012  -2.723  11.022
   89   HD21  LEU  12          3HD2      LEU  12  -4.364  -5.255  12.981
   90   HD22  LEU  12          1HD2      LEU  12  -3.591  -4.498  14.374
   91   HD23  LEU  12          2HD2      LEU  12  -2.611  -5.334  13.169
   92    H    ALA  13           H        ALA  13  -2.288   0.520  12.800
   93    HA   ALA  13           HA       ALA  13  -0.594   1.400  14.773
   94    HB1  ALA  13           3HB      ALA  13  -1.822   3.197  12.690
   95    HB2  ALA  13           1HB      ALA  13  -0.256   3.380  13.481
   96    HB3  ALA  13           2HB      ALA  13  -0.529   2.045  12.361
   97    H    GLN  14           H        GLN  14  -3.906   2.452  14.129
   98    HA   GLN  14           HA       GLN  14  -4.024   4.617  15.880
   99    HB2  GLN  14           2HB      GLN  14  -5.965   2.845  14.555
  100    HB3  GLN  14           3HB      GLN  14  -6.551   3.596  16.033
  101    HG2  GLN  14           2HG      GLN  14  -6.855   4.755  13.704
  102    HG3  GLN  14           3HG      GLN  14  -6.507   5.695  15.154
  103   HE21  GLN  14          1HE2      GLN  14  -4.599   3.824  12.813
  104   HE22  GLN  14          2HE2      GLN  14  -3.438   5.067  12.510
  105    H    LEU  15           H        LEU  15  -5.048   1.254  16.489
  106    HA   LEU  15           HA       LEU  15  -5.353   1.745  19.307
  107    HB2  LEU  15           2HB      LEU  15  -5.911  -0.417  17.429
  108    HB3  LEU  15           3HB      LEU  15  -5.339  -0.985  18.996
  109    HG   LEU  15           HG       LEU  15  -7.766  -0.958  18.917
  110   HD11  LEU  15          1HD1      LEU  15  -6.718   1.251  20.679
  111   HD12  LEU  15          2HD1      LEU  15  -6.609  -0.472  21.038
  112   HD13  LEU  15          3HD1      LEU  15  -8.187   0.308  20.929
  113   HD21  LEU  15          3HD2      LEU  15  -7.321   1.846  18.007
  114   HD22  LEU  15          1HD2      LEU  15  -8.771   1.461  18.935
  115   HD23  LEU  15          2HD2      LEU  15  -8.455   0.632  17.411
  116    H    PHE  16           H        PHE  16  -2.681   1.539  17.514
  117    HA   PHE  16           HA       PHE  16  -1.155  -0.222  19.259
  118    HB2  PHE  16           2HB      PHE  16  -0.331  -0.564  17.154
  119    HB3  PHE  16           3HB      PHE  16  -0.705   1.073  16.626
  120    HD1  PHE  16           HD1      PHE  16   0.853   2.888  16.995
  121    HD2  PHE  16           HD2      PHE  16   1.760  -1.079  18.240
  122    HE1  PHE  16           HE1      PHE  16   3.215   3.519  17.271
  123    HE2  PHE  16           HE2      PHE  16   4.123  -0.455  18.519
  124    HZ   PHE  16           HZ       PHE  16   4.854   1.847  18.035
  125    H    LEU  17           H        LEU  17  -1.739   3.153  18.734
  126    HA   LEU  17           HA       LEU  17   0.546   4.009  20.294
  127    HB2  LEU  17           2HB      LEU  17  -1.725   5.800  19.555
  128    HB3  LEU  17           3HB      LEU  17  -0.011   6.176  19.710
  129    HG   LEU  17           HG       LEU  17  -0.338   4.322  17.571
  130   HD11  LEU  17          1HD1      LEU  17  -1.960   6.805  17.124
  131   HD12  LEU  17          2HD1      LEU  17  -2.698   5.297  17.661
  132   HD13  LEU  17          3HD1      LEU  17  -1.846   5.361  16.119
  133   HD21  LEU  17          3HD2      LEU  17   1.115   5.719  16.564
  134   HD22  LEU  17          1HD2      LEU  17   1.253   6.415  18.179
  135   HD23  LEU  17          2HD2      LEU  17   0.188   7.160  16.986
  Start of MODEL    9
    1    H1   MET   1           H        MET   1   0.628  -8.529  -1.335
    2    HA   MET   1           HA       MET   1  -0.045 -10.729  -3.175
    3    HB2  MET   1           2HB      MET   1  -1.830 -11.416  -1.699
    4    HB3  MET   1           3HB      MET   1  -0.319 -11.388  -0.800
    5    HG2  MET   1           2HG      MET   1  -1.086  -8.984  -0.145
    6    HG3  MET   1           3HG      MET   1  -2.680  -9.585  -0.595
    7    HE1  MET   1           3HE      MET   1  -2.172 -12.954   0.813
    8    HE2  MET   1           1HE      MET   1  -3.533 -12.303   1.727
    9    HE3  MET   1           2HE      MET   1  -3.357 -11.919   0.015
   10    H    GLY   2           H        GLY   2  -0.988  -7.646  -1.765
   11    HA2  GLY   2           2HA      GLY   2  -2.099  -5.914  -2.873
   12    HA3  GLY   2           3HA      GLY   2  -2.499  -7.031  -4.170
   13    H    SER   3           H        SER   3  -3.121  -7.698  -0.787
   14    HA   SER   3           HA       SER   3  -5.929  -8.056  -1.370
   15    HB2  SER   3           2HB      SER   3  -4.292  -8.470   1.137
   16    HB3  SER   3           3HB      SER   3  -6.029  -8.764   1.054
   17    HG   SER   3           HG       SER   3  -5.384 -10.677   0.434
   18    H    LEU   4           H        LEU   4  -4.657  -6.629   1.595
   19    HA   LEU   4           HA       LEU   4  -5.984  -4.097   1.034
   20    HB2  LEU   4           2HB      LEU   4  -7.362  -6.020   2.387
   21    HB3  LEU   4           3HB      LEU   4  -6.600  -5.135   3.707
   22    HG   LEU   4           HG       LEU   4  -8.875  -4.344   3.242
   23   HD11  LEU   4          1HD1      LEU   4  -8.267  -1.915   2.901
   24   HD12  LEU   4          2HD1      LEU   4  -6.600  -2.455   2.701
   25   HD13  LEU   4          3HD1      LEU   4  -7.444  -2.745   4.222
   26   HD21  LEU   4          3HD2      LEU   4  -8.160  -4.669   0.583
   27   HD22  LEU   4          1HD2      LEU   4  -8.258  -2.921   0.798
   28   HD23  LEU   4          2HD2      LEU   4  -9.644  -3.937   1.194
   29    H    PHE   5           H        PHE   5  -4.720  -2.485   1.667
   30    HA   PHE   5           HA       PHE   5  -2.864  -2.947   3.907
   31    HB2  PHE   5           2HB      PHE   5  -1.154  -1.682   2.776
   32    HB3  PHE   5           3HB      PHE   5  -1.714  -2.945   1.686
   33    HD1  PHE   5           HD1      PHE   5  -3.740  -2.168   0.130
   34    HD2  PHE   5           HD2      PHE   5  -0.853   0.410   1.900
   35    HE1  PHE   5           HE1      PHE   5  -4.197  -0.476  -1.597
   36    HE2  PHE   5           HE2      PHE   5  -1.306   2.106   0.176
   37    HZ   PHE   5           HZ       PHE   5  -2.980   1.665  -1.575
   38    H    ARG   6           H        ARG   6  -5.091  -0.844   2.299
   39    HA   ARG   6           HA       ARG   6  -4.461   1.502   3.821
   40    HB2  ARG   6           2HB      ARG   6  -5.444   2.008   1.775
   41    HB3  ARG   6           3HB      ARG   6  -6.639   0.726   1.918
   42    HG2  ARG   6           2HG      ARG   6  -7.965   1.969   3.392
   43    HG3  ARG   6           3HG      ARG   6  -6.662   3.108   3.738
   44    HD2  ARG   6           2HD      ARG   6  -7.597   2.865   0.928
   45    HD3  ARG   6           3HD      ARG   6  -8.643   3.697   2.078
   46    HE   ARG   6           HE       ARG   6  -6.114   4.768   2.399
   47   HH11  ARG   6          1HH1      ARG   6  -8.492   4.520  -0.131
   48   HH12  ARG   6          2HH1      ARG   6  -8.018   5.998  -0.901
   49   HH21  ARG   6          1HH2      ARG   6  -5.480   6.716   1.395
   50   HH22  ARG   6          2HH2      ARG   6  -6.304   7.246  -0.032
   51    H    SER   7           H        SER   7  -7.513  -0.337   3.701
   52    HA   SER   7           HA       SER   7  -8.547   0.635   6.091
   53    HB2  SER   7           2HB      SER   7  -9.125  -2.154   5.115
   54    HB3  SER   7           3HB      SER   7 -10.215  -1.017   5.907
   55    HG   SER   7           HG       SER   7 -10.704  -1.008   3.743
   56    H    GLU   8           H        GLU   8  -6.208  -1.862   5.512
   57    HA   GLU   8           HA       GLU   8  -6.405  -3.016   8.143
   58    HB2  GLU   8           2HB      GLU   8  -4.871  -4.575   7.432
   59    HB3  GLU   8           3HB      GLU   8  -5.560  -4.083   5.891
   60    HG2  GLU   8           2HG      GLU   8  -3.289  -4.086   5.475
   61    HG3  GLU   8           3HG      GLU   8  -3.630  -2.388   5.807
   62    H    SER   9           H        SER   9  -4.443  -0.599   6.540
   63    HA   SER   9           HA       SER   9  -2.383  -0.401   8.445
   64    HB2  SER   9           2HB      SER   9  -2.020   0.628   6.332
   65    HB3  SER   9           3HB      SER   9  -3.506   1.571   6.453
   66    HG   SER   9           HG       SER   9  -1.332   1.865   8.246
   67    H    MET  10           H        MET  10  -5.454   1.352   8.126
   68    HA   MET  10           HA       MET  10  -5.023   2.938  10.466
   69    HB2  MET  10           2HB      MET  10  -7.559   2.375   8.919
   70    HB3  MET  10           3HB      MET  10  -7.388   3.598  10.171
   71    HG2  MET  10           2HG      MET  10  -5.823   3.541   7.601
   72    HG3  MET  10           3HG      MET  10  -7.271   4.505   7.883
   73    HE1  MET  10           3HE      MET  10  -3.124   4.857   8.540
   74    HE2  MET  10           1HE      MET  10  -4.169   4.688   7.129
   75    HE3  MET  10           2HE      MET  10  -3.679   6.291   7.675
   76    H    CYS  11           H        CYS  11  -5.910  -0.272   9.978
   77    HA   CYS  11           HA       CYS  11  -7.624  -0.523  12.286
   78    HB2  CYS  11           2HB      CYS  11  -7.309  -2.012  10.019
   79    HB3  CYS  11           3HB      CYS  11  -6.404  -2.968  11.186
   80    HG   CYS  11           HG       CYS  11  -8.773  -4.208  11.276
   81    H    LEU  12           H        LEU  12  -4.250  -1.062  11.491
   82    HA   LEU  12           HA       LEU  12  -3.736  -2.097  14.181
   83    HB2  LEU  12           2HB      LEU  12  -1.447  -2.525  13.296
   84    HB3  LEU  12           3HB      LEU  12  -2.733  -3.398  12.465
   85    HG   LEU  12           HG       LEU  12  -2.604  -1.478  10.738
   86   HD11  LEU  12          1HD1      LEU  12   0.097  -0.979  10.846
   87   HD12  LEU  12          2HD1      LEU  12  -0.405  -0.831  12.530
   88   HD13  LEU  12          3HD1      LEU  12  -1.184   0.150  11.288
   89   HD21  LEU  12          3HD2      LEU  12  -0.294  -3.404  10.938
   90   HD22  LEU  12          1HD2      LEU  12  -0.963  -2.684   9.473
   91   HD23  LEU  12          2HD2      LEU  12  -1.915  -3.845  10.399
   92    H    ALA  13           H        ALA  13  -3.243   0.692  12.173
   93    HA   ALA  13           HA       ALA  13  -1.155   1.929  13.594
   94    HB1  ALA  13           3HB      ALA  13  -2.238   4.064  12.609
   95    HB2  ALA  13           1HB      ALA  13  -1.560   2.860  11.513
   96    HB3  ALA  13           2HB      ALA  13  -3.303   2.935  11.772
   97    H    GLN  14           H        GLN  14  -4.662   2.009  14.015
   98    HA   GLN  14           HA       GLN  14  -4.825   4.040  15.917
   99    HB2  GLN  14           2HB      GLN  14  -6.529   1.820  15.021
  100    HB3  GLN  14           3HB      GLN  14  -6.821   2.328  16.679
  101    HG2  GLN  14           2HG      GLN  14  -8.104   3.416  14.665
  102    HG3  GLN  14           3HG      GLN  14  -7.617   4.367  16.067
  103   HE21  GLN  14          1HE2      GLN  14  -6.046   3.223  13.093
  104   HE22  GLN  14          2HE2      GLN  14  -5.408   4.762  12.637
  105    H    LEU  15           H        LEU  15  -4.672   0.519  16.471
  106    HA   LEU  15           HA       LEU  15  -4.260   0.871  19.295
  107    HB2  LEU  15           2HB      LEU  15  -4.732  -1.338  17.451
  108    HB3  LEU  15           3HB      LEU  15  -3.583  -1.734  18.728
  109    HG   LEU  15           HG       LEU  15  -5.829  -2.417  19.345
  110   HD11  LEU  15          1HD1      LEU  15  -4.268  -1.624  21.085
  111   HD12  LEU  15          2HD1      LEU  15  -5.959  -1.359  21.507
  112   HD13  LEU  15          3HD1      LEU  15  -4.969  -0.012  20.945
  113   HD21  LEU  15          3HD2      LEU  15  -7.348  -1.084  18.256
  114   HD22  LEU  15          1HD2      LEU  15  -6.473   0.403  18.622
  115   HD23  LEU  15          2HD2      LEU  15  -7.413  -0.400  19.881
  116    H    PHE  16           H        PHE  16  -2.281   1.460  16.814
  117    HA   PHE  16           HA       PHE  16   0.112   0.208  17.902
  118    HB2  PHE  16           2HB      PHE  16   0.356   0.130  15.632
  119    HB3  PHE  16           3HB      PHE  16  -0.608   1.581  15.372
  120    HD1  PHE  16           HD1      PHE  16   0.404   3.778  15.443
  121    HD2  PHE  16           HD2      PHE  16   2.729   0.263  16.044
  122    HE1  PHE  16           HE1      PHE  16   2.461   5.084  15.101
  123    HE2  PHE  16           HE2      PHE  16   4.789   1.564  15.704
  124    HZ   PHE  16           HZ       PHE  16   4.657   3.978  15.233
  125    H    LEU  17           H        LEU  17  -1.508   3.271  17.867
  126    HA   LEU  17           HA       LEU  17   0.804   4.747  18.792
  127    HB2  LEU  17           2HB      LEU  17  -1.990   5.799  18.887
  128    HB3  LEU  17           3HB      LEU  17  -0.481   6.661  18.592
  129    HG   LEU  17           HG       LEU  17  -0.892   4.806  16.468
  130   HD11  LEU  17          1HD1      LEU  17  -3.195   6.710  16.713
  131   HD12  LEU  17          2HD1      LEU  17  -3.296   5.053  17.307
  132   HD13  LEU  17          3HD1      LEU  17  -2.986   5.359  15.598
  133   HD21  LEU  17          3HD2      LEU  17  -0.253   6.576  15.226
  134   HD22  LEU  17          1HD2      LEU  17   0.163   7.266  16.795
  135   HD23  LEU  17          2HD2      LEU  17  -1.370   7.680  16.029
  Start of MODEL   10
    1    H1   MET   1           H        MET   1  -3.969  -2.130  -5.083
    2    HA   MET   1           HA       MET   1  -6.635  -1.068  -4.423
    3    HB2  MET   1           2HB      MET   1  -7.395  -3.276  -3.832
    4    HB3  MET   1           3HB      MET   1  -6.769  -3.319  -5.475
    5    HG2  MET   1           2HG      MET   1  -4.563  -4.073  -4.311
    6    HG3  MET   1           3HG      MET   1  -5.641  -4.502  -2.986
    7    HE1  MET   1           3HE      MET   1  -6.861  -6.939  -2.941
    8    HE2  MET   1           1HE      MET   1  -7.951  -5.696  -3.557
    9    HE3  MET   1           2HE      MET   1  -7.857  -7.263  -4.361
   10    H    GLY   2           H        GLY   2  -3.641  -2.521  -3.275
   11    HA2  GLY   2           2HA      GLY   2  -2.751  -1.366  -1.239
   12    HA3  GLY   2           3HA      GLY   2  -4.345  -1.629  -0.546
   13    H    SER   3           H        SER   3  -3.624  -4.262  -2.415
   14    HA   SER   3           HA       SER   3  -3.010  -6.407  -1.975
   15    HB2  SER   3           2HB      SER   3  -0.805  -5.295  -1.481
   16    HB3  SER   3           3HB      SER   3  -1.271  -5.261   0.219
   17    HG   SER   3           HG       SER   3  -0.064  -7.104  -0.146
   18    H    LEU   4           H        LEU   4  -5.047  -4.789  -0.273
   19    HA   LEU   4           HA       LEU   4  -6.655  -5.371   1.235
   20    HB2  LEU   4           2HB      LEU   4  -7.137  -7.551   1.504
   21    HB3  LEU   4           3HB      LEU   4  -5.926  -7.749   0.239
   22    HG   LEU   4           HG       LEU   4  -4.388  -7.863   2.485
   23   HD11  LEU   4          1HD1      LEU   4  -6.271  -9.772   3.454
   24   HD12  LEU   4          2HD1      LEU   4  -7.038  -8.185   3.395
   25   HD13  LEU   4          3HD1      LEU   4  -5.539  -8.406   4.297
   26   HD21  LEU   4          3HD2      LEU   4  -4.056 -10.095   1.926
   27   HD22  LEU   4          1HD2      LEU   4  -4.620  -9.382   0.414
   28   HD23  LEU   4          2HD2      LEU   4  -5.730 -10.319   1.415
   29    H    PHE   5           H        PHE   5  -3.371  -5.251   1.873
   30    HA   PHE   5           HA       PHE   5  -3.862  -5.072   4.773
   31    HB2  PHE   5           2HB      PHE   5  -1.954  -6.631   3.355
   32    HB3  PHE   5           3HB      PHE   5  -1.074  -5.375   4.221
   33    HD1  PHE   5           HD2      PHE   5  -2.362  -5.021   6.699
   34    HD2  PHE   5           HD1      PHE   5  -1.884  -8.621   4.478
   35    HE1  PHE   5           HE2      PHE   5  -2.549  -6.323   8.777
   36    HE2  PHE   5           HE1      PHE   5  -2.071  -9.929   6.553
   37    HZ   PHE   5           HZ       PHE   5  -2.403  -8.781   8.707
   38    H    ARG   6           H        ARG   6  -4.070  -3.012   2.633
   39    HA   ARG   6           HA       ARG   6  -1.836  -1.235   3.120
   40    HB2  ARG   6           2HB      ARG   6  -2.585  -1.003   0.940
   41    HB3  ARG   6           3HB      ARG   6  -4.276  -1.166   1.393
   42    HG2  ARG   6           2HG      ARG   6  -4.317   1.061   2.279
   43    HG3  ARG   6           3HG      ARG   6  -2.576   1.230   2.042
   44    HD2  ARG   6           2HD      ARG   6  -3.135   2.195   0.098
   45    HD3  ARG   6           3HD      ARG   6  -3.418   0.546  -0.460
   46    HE   ARG   6           HE       ARG   6  -5.661   0.989  -0.510
   47   HH11  ARG   6          1HH1      ARG   6  -4.064   3.428   1.393
   48   HH12  ARG   6          2HH1      ARG   6  -5.478   4.414   1.554
   49   HH21  ARG   6          1HH2      ARG   6  -7.531   2.279  -0.305
   50   HH22  ARG   6          2HH2      ARG   6  -7.450   3.760   0.589
   51    H    SER   7           H        SER   7  -5.371  -0.876   3.481
   52    HA   SER   7           HA       SER   7  -5.109   1.338   5.259
   53    HB2  SER   7           2HB      SER   7  -7.677  -0.016   5.419
   54    HB3  SER   7           3HB      SER   7  -7.300   1.606   4.839
   55    HG   SER   7           HG       SER   7  -8.006  -0.462   3.400
   56    H    GLU   8           H        GLU   8  -5.361  -2.109   5.647
   57    HA   GLU   8           HA       GLU   8  -6.255  -2.309   8.267
   58    HB2  GLU   8           2HB      GLU   8  -4.549  -3.997   6.504
   59    HB3  GLU   8           3HB      GLU   8  -4.577  -4.377   8.221
   60    HG2  GLU   8           2HG      GLU   8  -7.246  -3.968   7.231
   61    HG3  GLU   8           3HG      GLU   8  -6.399  -5.181   6.272
   62    H    SER   9           H        SER   9  -3.054  -1.561   7.024
   63    HA   SER   9           HA       SER   9  -1.677  -1.774   9.492
   64    HB2  SER   9           2HB      SER   9  -1.062  -0.996   6.775
   65    HB3  SER   9           3HB      SER   9  -0.311   0.113   7.923
   66    HG   SER   9           HG       SER   9  -0.098  -2.719   7.983
   67    H    MET  10           H        MET  10  -3.361   0.856   7.873
   68    HA   MET  10           HA       MET  10  -2.567   2.783   9.887
   69    HB2  MET  10           2HB      MET  10  -3.913   2.857   7.271
   70    HB3  MET  10           3HB      MET  10  -4.521   4.023   8.439
   71    HG2  MET  10           2HG      MET  10  -1.750   4.198   8.625
   72    HG3  MET  10           3HG      MET  10  -2.088   4.054   6.902
   73    HE1  MET  10           3HE      MET  10  -3.458   5.279   5.617
   74    HE2  MET  10           1HE      MET  10  -4.342   6.760   5.988
   75    HE3  MET  10           2HE      MET  10  -2.626   6.835   5.585
   76    H    CYS  11           H        CYS  11  -4.903   0.408   9.616
   77    HA   CYS  11           HA       CYS  11  -6.886   1.840  11.218
   78    HB2  CYS  11           2HB      CYS  11  -7.003  -0.262   9.283
   79    HB3  CYS  11           3HB      CYS  11  -7.646  -0.869  10.805
   80    HG   CYS  11           HG       CYS  11  -9.961  -0.076   9.892
   81    H    LEU  12           H        LEU  12  -4.404  -0.550  11.489
   82    HA   LEU  12           HA       LEU  12  -5.312  -1.333  14.161
   83    HB2  LEU  12           2HB      LEU  12  -4.740  -3.234  12.957
   84    HB3  LEU  12           3HB      LEU  12  -3.347  -2.457  12.207
   85    HG   LEU  12           HG       LEU  12  -2.891  -4.279  13.926
   86   HD11  LEU  12          1HD1      LEU  12  -0.856  -3.390  14.081
   87   HD12  LEU  12          2HD1      LEU  12  -1.446  -1.993  14.980
   88   HD13  LEU  12          3HD1      LEU  12  -1.509  -1.998  13.218
   89   HD21  LEU  12          3HD2      LEU  12  -4.602  -2.768  15.482
   90   HD22  LEU  12          1HD2      LEU  12  -3.004  -2.384  16.123
   91   HD23  LEU  12          2HD2      LEU  12  -3.543  -4.062  16.046
   92    H    ALA  13           H        ALA  13  -2.518   0.067  12.494
   93    HA   ALA  13           HA       ALA  13  -0.752   0.342  14.588
   94    HB1  ALA  13           3HB      ALA  13  -1.267   2.065  12.187
   95    HB2  ALA  13           1HB      ALA  13   0.001   2.454  13.350
   96    HB3  ALA  13           2HB      ALA  13   0.048   0.925  12.471
   97    H    GLN  14           H        GLN  14  -3.486   2.419  13.742
   98    HA   GLN  14           HA       GLN  14  -3.013   4.509  15.521
   99    HB2  GLN  14           2HB      GLN  14  -5.330   3.460  14.040
  100    HB3  GLN  14           3HB      GLN  14  -5.738   4.370  15.489
  101    HG2  GLN  14           2HG      GLN  14  -5.494   5.555  13.170
  102    HG3  GLN  14           3HG      GLN  14  -4.946   6.335  14.653
  103   HE21  GLN  14          1HE2      GLN  14  -3.616   3.923  12.409
  104   HE22  GLN  14          2HE2      GLN  14  -2.095   4.714  12.193
  105    H    LEU  15           H        LEU  15  -5.115   1.667  16.002
  106    HA   LEU  15           HA       LEU  15  -5.434   2.245  18.802
  107    HB2  LEU  15           2HB      LEU  15  -6.538   0.375  16.853
  108    HB3  LEU  15           3HB      LEU  15  -6.289  -0.343  18.443
  109    HG   LEU  15           HG       LEU  15  -8.563   0.473  18.208
  110   HD11  LEU  15          1HD1      LEU  15  -7.454   0.566  20.408
  111   HD12  LEU  15          2HD1      LEU  15  -8.684   1.814  20.212
  112   HD13  LEU  15          3HD1      LEU  15  -6.976   2.230  20.074
  113   HD21  LEU  15          3HD2      LEU  15  -7.171   2.975  17.379
  114   HD22  LEU  15          1HD2      LEU  15  -8.724   3.089  18.206
  115   HD23  LEU  15          2HD2      LEU  15  -8.596   2.195  16.691
  116    H    PHE  16           H        PHE  16  -2.860   1.168  17.185
  117    HA   PHE  16           HA       PHE  16  -2.114  -0.985  18.998
  118    HB2  PHE  16           2HB      PHE  16  -1.307  -1.590  16.946
  119    HB3  PHE  16           3HB      PHE  16  -1.090   0.077  16.421
  120    HD1  PHE  16           HD1      PHE  16   0.947   1.286  16.924
  121    HD2  PHE  16           HD2      PHE  16   0.424  -2.755  18.155
  122    HE1  PHE  16           HE1      PHE  16   3.361   1.111  17.365
  123    HE2  PHE  16           HE2      PHE  16   2.837  -2.935  18.599
  124    HZ   PHE  16           HZ       PHE  16   4.309  -1.001  18.205
  125    H    LEU  17           H        LEU  17  -1.530   2.393  18.492
  126    HA   LEU  17           HA       LEU  17   0.800   2.466  20.210
  127    HB2  LEU  17           2HB      LEU  17  -0.710   4.895  19.354
  128    HB3  LEU  17           3HB      LEU  17   1.020   4.693  19.627
  129    HG   LEU  17           HG       LEU  17   0.252   3.034  17.441
  130   HD11  LEU  17          1HD1      LEU  17  -1.663   4.729  17.397
  131   HD12  LEU  17          2HD1      LEU  17  -0.741   4.494  15.913
  132   HD13  LEU  17          3HD1      LEU  17  -0.438   5.907  16.924
  133   HD21  LEU  17          3HD2      LEU  17   2.141   3.881  16.551
  134   HD22  LEU  17          1HD2      LEU  17   2.393   4.496  18.184
  135   HD23  LEU  17          2HD2      LEU  17   1.709   5.546  16.943