*HEADER    TOXIN                                   25-FEB-20   6VY7              
*TITLE     STRUCTURAL CHARACTERIZATION OF NOVEL CONOTOXIN MIIIB DERIVED FROM     
*TITLE    2 CONUS MAGUS                                                          
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CONOTOXIN MIIIB;                                           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: CONUS MAGUS;                                    
*SOURCE   4 ORGANISM_TAXID: 6492                                                 
*KEYWDS    VENOM PEPTIDE, TOXIN                                                  
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    N.M.LOENING                                                           
*REVDAT   1   03-FEB-21 6VY7    0                                                
# Restraints file 1: cys-unambig.tbl
assign (( segid "   A" and resid 2 and name  SG  )) (( segid "   A" and resid 22  and name  SG  ))      2.020     0.100     0.100
assign (( segid "   A" and resid 3 and name  SG  )) (( segid "   A" and resid 19  and name  SG  ))      2.020     0.100     0.100
assign (( segid "   A" and resid 9 and name  SG  )) (( segid "   A" and resid 21  and name  SG  ))      2.020     0.100     0.100
# Restraints file 2: D_1000244946_mr_P3.cns.V1
assign (segid "   A" and resid   17 and name HE21) (segid "   A" and resid   17 and name  HG1) 2.956 1.092 1.092 weight 1.000 ! spec=1H N...0ms), no=25, id=20, vol=6.925000e+00
    or (segid "   A" and resid   17 and name HE21) (segid "   A" and resid   17 and name  HB2)
    or (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   17 and name  HG1)
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   17 and name  HG1)
assign (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   11 and name  HG2) 3.451 1.489 1.489 weight 1.000 ! spec=1H N...0ms), no=63, id=58, vol=7.734000e+00
    or (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   18 and name HG11)
assign (segid "   A" and resid    3 and name   HN) (segid "   A" and resid   19 and name   HA) 3.601 1.621 1.621 weight 1.000 ! spec=1H N...0ms), no=81, id=76, vol=8.837000e+00
    or (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   19 and name   HA)
assign (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   10 and name   HA) 3.301 1.362 1.362 weight 1.000 ! spec=1H N...0ms), no=98, id=93, vol=6.815000e+00
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   10 and name   HA)
    or (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   15 and name   HA)
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   15 and name   HA)
assign (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    5 and name   HA) 2.524 0.796 0.796 weight 1.000 ! spec=1H N...0ms), no=104, id=99, vol=7.556000e+00
    or (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    6 and name  HA2)
assign (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   16 and name  HB2) 3.672 1.686 1.686 weight 1.000 ! spec=1H N...0ms), no=107, id=102, vol=7.326000e+00
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   16 and name  HB2)
    or (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   16 and name  HB1)
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   16 and name  HB1)
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   10 and name  HD2) 2.888 1.043 1.043 weight 1.000 ! spec=1H N...0ms), no=116, id=111, vol=9.263000e+00
    or (segid "   A" and resid   22 and name   HN) (segid "   A" and resid   22 and name  HB1)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   10 and name  HD2) 4.151 2.154 2.154 weight 1.000 ! spec=1H N...0ms), no=117, id=112, vol=6.895000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   10 and name  HD2)
    or (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   14 and name   HA)
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   14 and name   HA)
    or (segid "   A" and resid   15 and name HD21) (segid "   A" and resid   14 and name   HA)
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   21 and name  HB1) 2.494 0.777 0.777 weight 1.000 ! spec=1H N...0ms), no=126, id=121, vol=9.258000e+00
    or (segid "   A" and resid   22 and name   HN) (segid "   A" and resid   21 and name  HB1)
assign (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   13 and name  HB2) 2.148 0.577 0.577 weight 1.000 ! spec=1H N...0ms), no=145, id=140, vol=7.332000e+00
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   13 and name  HB2)
    or (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   14 and name  HD2)
    or (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   14 and name  HD1)
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   14 and name  HD2)
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   14 and name  HD1)
assign (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   12 and name   HN) 3.394 1.440 1.440 weight 1.000 ! spec=1H N...0ms), no=170, id=165, vol=6.815000e+00
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   12 and name   HN)
    or (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   13 and name   HN)
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   13 and name   HN)
assign (segid "   A" and resid   16 and name  HB2) (segid "   A" and resid   13 and name   HN) 3.089 1.193 1.193 weight 1.000 ! spec=1H N...0ms), no=189, id=184, vol=3.939000e+00
    or (segid "   A" and resid   16 and name  HB2) (segid "   A" and resid   17 and name   HN)
    or (segid "   A" and resid   16 and name  HB1) (segid "   A" and resid   13 and name   HN)
assign (segid "   A" and resid   14 and name  HD2) (segid "   A" and resid   15 and name   HN) 2.728 0.930 0.930 weight 1.000 ! spec=1H N...0ms), no=210, id=205, vol=2.952000e+00
    or (segid "   A" and resid   14 and name  HD1) (segid "   A" and resid   15 and name   HN)
    or (segid "   A" and resid   15 and name  HB2) (segid "   A" and resid   15 and name   HN)
assign (segid "   A" and resid   20 and name  HE1) (segid "   A" and resid    2 and name  HB1) 3.402 1.447 1.447 weight 1.000 ! spec=1H N...0ms), no=213, id=208, vol=3.253000e+00
    or (segid "   A" and resid   20 and name  HE1) (segid "   A" and resid   20 and name  HB2)
assign (segid "   A" and resid   19 and name  HB1) (segid "   A" and resid   20 and name  HD2) 3.899 1.900 1.900 weight 1.000 ! spec=1H N...0ms), no=238, id=232, vol=3.181000e+00
    or (segid "   A" and resid   22 and name  HB2) (segid "   A" and resid   20 and name  HD2)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   12 and name  HB2) 2.004 0.502 0.502 weight 1.000 ! spec=1H N...0ms), no=242, id=236, vol=2.851000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   12 and name  HB2)
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   12 and name  HD1)
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   12 and name  HD2)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   15 and name  HB1) 3.367 1.417 1.417 weight 1.000 ! spec=1H N...0ms), no=243, id=237, vol=3.010000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   15 and name  HB1)
    or (segid "   A" and resid   15 and name HD21) (segid "   A" and resid   15 and name  HB1)
assign (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name  HB1) 2.583 0.834 0.834 weight 1.000 ! spec=1H N...0ms), no=249, id=243, vol=2.003000e+00
    or (segid "   A" and resid    6 and name   HN) (segid "   A" and resid    5 and name  HB2)
    or (segid "   A" and resid    6 and name   HN) (segid "   A" and resid    5 and name  HB1)
assign (segid "   A" and resid   11 and name  HG2) (segid "   A" and resid   12 and name   HN) 3.592 1.613 1.613 weight 1.000 ! spec=1H N...0ms), no=255, id=249, vol=1.317000e+00
    or (segid "   A" and resid   18 and name HG11) (segid "   A" and resid   12 and name   HN)
    or (segid "   A" and resid   18 and name HG11) (segid "   A" and resid   13 and name   HN)
assign (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   17 and name  HB2) 3.140 1.232 1.232 weight 1.000 ! spec=1H N...0ms), no=258, id=252, vol=1.849000e+00
    or (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   11 and name  HB1)
assign (segid "   A" and resid   17 and name  HG1) (segid "   A" and resid   18 and name   HN) 3.172 1.258 1.258 weight 1.000 ! spec=1H N...0ms), no=259, id=253, vol=1.828000e+00
    or (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   17 and name  HB2)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   10 and name  HB2) 3.434 1.474 1.474 weight 1.000 ! spec=1H N...0ms), no=285, id=279, vol=2.080000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   10 and name  HB2)
    or (segid "   A" and resid   17 and name HE21) (segid "   A" and resid   10 and name  HB2)
assign (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   12 and name   HA) 2.324 0.675 0.675 weight 1.000 ! spec=1H N...0ms), no=296, id=288, vol=2.850000e+00
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   12 and name   HA)
assign (segid "   A" and resid   22 and name  HB2) (segid "   A" and resid    2 and name   HA) 3.019 1.139 1.139 weight 1.000 ! spec=1H N...0ms), no=302, id=293, vol=3.166000e+00
    or (segid "   A" and resid    3 and name  HB1) (segid "   A" and resid    2 and name   HA)
assign (segid "   A" and resid   10 and name  HD2) (segid "   A" and resid   10 and name  HG1) 2.512 0.789 0.789 weight 1.000 ! spec=1H N...0ms), no=340, id=329, vol=3.610000e+00
    or (segid "   A" and resid   22 and name  HB1) (segid "   A" and resid    5 and name  HB2)
    or (segid "   A" and resid   22 and name  HB1) (segid "   A" and resid    5 and name  HB1)
assign (segid "   A" and resid   18 and name HG22) (segid "   A" and resid   16 and name  HB2) 3.393 1.439 1.439 weight 1.000 ! spec=1H N...0ms), no=349, id=338, vol=3.933000e+00
    or (segid "   A" and resid   18 and name HG21) (segid "   A" and resid   16 and name  HB2)
    or (segid "   A" and resid   18 and name HG23) (segid "   A" and resid   16 and name  HB2)
    or (segid "   A" and resid   18 and name HG22) (segid "   A" and resid   16 and name  HB1)
    or (segid "   A" and resid   18 and name HG21) (segid "   A" and resid   16 and name  HB1)
    or (segid "   A" and resid   18 and name HG23) (segid "   A" and resid   16 and name  HB1)
assign (segid "   A" and resid    3 and name  HB1) (segid "   A" and resid   11 and name  HG2) 3.404 1.448 1.448 weight 1.000 ! spec=1H N...0ms), no=355, id=344, vol=3.190000e+00
    or (segid "   A" and resid   19 and name  HB1) (segid "   A" and resid   18 and name HG11)
assign (segid "   A" and resid   13 and name  HB1) (segid "   A" and resid   18 and name HG11) 3.085 1.190 1.190 weight 1.000 ! spec=1H N...0ms), no=356, id=345, vol=3.103000e+00
    or (segid "   A" and resid    9 and name  HB1) (segid "   A" and resid   11 and name  HG2)
assign (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   18 and name HG22) 3.349 1.402 1.402 weight 1.000 ! spec=1H N...0ms), no=364, id=353, vol=2.846000e+00
    or (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   18 and name HG23)
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   18 and name HG22)
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   18 and name HG23)
    or (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid   18 and name HG22)
    or (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid   18 and name HG23)
assign (segid "   A" and resid   11 and name  HB1) (segid "   A" and resid   11 and name  HG2) 2.560 0.819 0.819 weight 1.000 ! spec=1H N...0ms), no=371, id=360, vol=1.854000e+00
    or (segid "   A" and resid   11 and name  HB1) (segid "   A" and resid   18 and name HG11)
assign (segid "   A" and resid   11 and name  HB2) (segid "   A" and resid   11 and name  HG2) 2.277 0.648 0.648 weight 1.000 ! spec=1H N...0ms), no=372, id=361, vol=1.809000e+00
    or (segid "   A" and resid   11 and name  HB2) (segid "   A" and resid   18 and name HG11)
assign (segid "   A" and resid   11 and name  HD2) (segid "   A" and resid   11 and name  HE2) 2.455 0.753 0.753 weight 1.000 ! spec=1H N...0ms), no=384, id=373, vol=1.624000e+00
    or (segid "   A" and resid   11 and name  HD1) (segid "   A" and resid   11 and name  HE2)
    or (segid "   A" and resid   14 and name  HB2) (segid "   A" and resid   14 and name  HD2)
    or (segid "   A" and resid   14 and name  HB2) (segid "   A" and resid   14 and name  HD1)
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   13 and name  HB2) 2.759 0.952 0.952 weight 1.000 ! spec=1H N...0ms), no=390, id=379, vol=8.628000e+00
    or (segid "   A" and resid   15 and name  HB2) (segid "   A" and resid   15 and name   HN)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   10 and name  HG1) 3.649 1.664 1.664 weight 1.000 ! spec=1H N...0ms), no=398, id=387, vol=6.921000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   10 and name  HG1)
    or (segid "   A" and resid   17 and name HE21) (segid "   A" and resid   17 and name  HB1)
assign (segid "   A" and resid   11 and name  HE2) (segid "   A" and resid   18 and name HD12) 2.696 0.908 0.908 weight 1.000 ! spec=1H N...0ms), no=401, id=390, vol=2.922000e+00
    or (segid "   A" and resid   11 and name  HE2) (segid "   A" and resid   18 and name HD11)
    or (segid "   A" and resid   11 and name  HE2) (segid "   A" and resid   18 and name HD13)
    or (segid "   A" and resid   13 and name  HB2) (segid "   A" and resid   18 and name HD12)
    or (segid "   A" and resid   13 and name  HB2) (segid "   A" and resid   18 and name HD11)
    or (segid "   A" and resid   13 and name  HB2) (segid "   A" and resid   18 and name HD13)
assign (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   18 and name HD12) 3.985 1.985 1.985 weight 1.000 ! spec=1H N...0ms), no=402, id=391, vol=2.845000e+00
    or (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   18 and name HD11)
    or (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   18 and name HD13)
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   18 and name HD12)
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   18 and name HD11)
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   18 and name HD13)
    or (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid   18 and name HD12)
    or (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid   18 and name HD11)
    or (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid   18 and name HD13)
assign (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   16 and name  HB2) 3.642 1.658 1.658 weight 1.000 ! spec=1H N...0ms), no=411, id=400, vol=3.934000e+00
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   16 and name  HB2)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   16 and name  HB2)
    or (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   16 and name  HB1)
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   16 and name  HB1)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   16 and name  HB1)
assign (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   16 and name  HB2) 3.916 1.916 1.916 weight 1.000 ! spec=1H N...0ms), no=412, id=401, vol=3.909000e+00
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   16 and name  HB2)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   16 and name  HB2)
    or (segid "   A" and resid   17 and name   HA) (segid "   A" and resid   18 and name HD12)
    or (segid "   A" and resid   17 and name   HA) (segid "   A" and resid   18 and name HD11)
    or (segid "   A" and resid   17 and name   HA) (segid "   A" and resid   18 and name HD13)
assign (segid "   A" and resid    3 and name  HB2) (segid "   A" and resid    4 and name  HA2) 3.298 1.360 1.360 weight 1.000 ! spec=1H N...0ms), no=420, id=409, vol=2.850000e+00
    or (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   17 and name   HA)
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   17 and name   HA)
assign (segid "   A" and resid    3 and name  HB1) (segid "   A" and resid    3 and name   HN) 2.588 0.837 0.837 weight 1.000 ! spec=1H N...0ms), no=423, id=412, vol=8.828000e+00
    or (segid "   A" and resid   22 and name  HB2) (segid "   A" and resid    3 and name   HN)
assign (segid "   A" and resid    5 and name   HA) (segid "   A" and resid    5 and name  HG2) 2.568 0.824 0.824 weight 1.000 ! spec=1H N...0ms), no=430, id=419, vol=2.342000e+00
    or (segid "   A" and resid    5 and name   HA) (segid "   A" and resid    5 and name  HG1)
    or (segid "   A" and resid    6 and name  HA2) (segid "   A" and resid    5 and name  HG2)
    or (segid "   A" and resid    6 and name  HA2) (segid "   A" and resid    5 and name  HG1)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   15 and name  HB2) 3.002 1.127 1.127 weight 1.000 ! spec=1H N...0ms), no=432, id=421, vol=6.895000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   15 and name  HB2)
    or (segid "   A" and resid   15 and name HD21) (segid "   A" and resid   15 and name  HB2)
assign (segid "   A" and resid   17 and name  HG1) (segid "   A" and resid   12 and name  HE1) 2.666 0.889 0.889 weight 1.000 ! spec=1H N...0ms), no=446, id=435, vol=1.843000e+00
    or (segid "   A" and resid   17 and name  HG1) (segid "   A" and resid   12 and name  HE2)
    or (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   17 and name  HB2)
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   17 and name  HB2)
assign (segid "   A" and resid   20 and name   HN) (segid "   A" and resid   10 and name  HB2) 3.557 1.582 1.582 weight 1.000 ! spec=1H N...0ms), no=461, id=450, vol=8.366000e+00
    or (segid "   A" and resid   20 and name   HN) (segid "   A" and resid    1 and name  HE2)
    or (segid "   A" and resid   20 and name   HN) (segid "   A" and resid    1 and name  HE1)
    or (segid "   A" and resid   20 and name   HN) (segid "   A" and resid    1 and name  HE3)
assign (segid "   A" and resid   23 and name  HN1) (segid "   A" and resid    5 and name  HB2) 3.714 1.724 1.724 weight 1.000 ! spec=1H N...0ms), no=471, id=460, vol=2.000000e+00
    or (segid "   A" and resid   23 and name  HN1) (segid "   A" and resid    5 and name  HB1)
    or (segid "   A" and resid   17 and name HE22) (segid "   A" and resid   17 and name  HB1)
assign (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   12 and name  HE1) 3.140 1.232 1.232 weight 1.000 ! spec=1H N...0ms), no=472, id=461, vol=2.851000e+00
    or (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   12 and name  HE2)
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   12 and name  HE1)
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   12 and name  HE2)
assign (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   11 and name  HB2) 2.919 1.065 1.065 weight 1.000 ! spec=1H N...0ms), no=474, id=463, vol=7.735000e+00
    or (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   17 and name  HG1)
assign (segid "   A" and resid    3 and name  HB2) (segid "   A" and resid   10 and name   HA) 2.944 1.084 1.084 weight 1.000 ! spec=1H N...0ms), no=499, id=486, vol=2.850000e+00
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   15 and name   HA)
assign (segid "   A" and resid    3 and name   HN) (segid "   A" and resid    1 and name  HB2) 4.361 2.377 2.377 weight 1.000 ! spec=1H N...0ms), no=515, id=500, vol=8.832000e+00
    or (segid "   A" and resid    3 and name   HN) (segid "   A" and resid    1 and name  HB1)
    or (segid "   A" and resid   18 and name   HN) (segid "   A" and resid    1 and name  HB2)
    or (segid "   A" and resid   18 and name   HN) (segid "   A" and resid    1 and name  HB1)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   18 and name   HB) 4.097 2.098 2.098 weight 1.000 ! spec=1H N...0ms), no=527, id=512, vol=6.896000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   18 and name   HB)
    or (segid "   A" and resid   15 and name HD21) (segid "   A" and resid   14 and name  HB1)
    or (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   14 and name  HB1)
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   14 and name  HB1)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   11 and name   HA) 3.105 1.205 1.205 weight 1.000 ! spec=1H N...0ms), no=528, id=513, vol=6.897000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   11 and name   HA)
    or (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   16 and name   HA)
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   16 and name   HA)
assign (segid "   A" and resid    3 and name  HB2) (segid "   A" and resid    2 and name   HA) 2.901 1.052 1.052 weight 1.000 ! spec=1H N...0ms), no=564, id=548, vol=2.852000e+00
    or (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid    2 and name   HA)
assign (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   14 and name  HB1) 3.744 1.752 1.752 weight 1.000 ! spec=1H N...0ms), no=578, id=562, vol=1.713000e+00
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   14 and name  HB1)
    or (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   18 and name   HB)
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   18 and name   HB)
assign (segid "   A" and resid   14 and name  HD2) (segid "   A" and resid   14 and name  HB1) 2.685 0.901 0.901 weight 1.000 ! spec=1H N...0ms), no=583, id=567, vol=2.942000e+00
    or (segid "   A" and resid   14 and name  HD1) (segid "   A" and resid   14 and name  HB1)
    or (segid "   A" and resid   15 and name  HB2) (segid "   A" and resid   14 and name  HB1)
assign (segid "   A" and resid   11 and name  HG2) (segid "   A" and resid   10 and name   HA) 4.447 2.472 2.472 weight 1.000 ! spec=1H N...0ms), no=589, id=573, vol=1.317000e+00
    or (segid "   A" and resid   18 and name HG11) (segid "   A" and resid   10 and name   HA)
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   13 and name  HB2) 2.837 1.006 1.006 weight 1.000 ! spec=1H N...0ms), no=590, id=574, vol=8.183000e+00
    or (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   15 and name  HB2)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   17 and name  HG1) 3.036 1.152 1.152 weight 1.000 ! spec=1H N...0ms), no=601, id=585, vol=1.810000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   17 and name  HG1)
    or (segid "   A" and resid   17 and name HE21) (segid "   A" and resid   17 and name  HG1)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   10 and name  HG2) 3.873 1.875 1.875 weight 1.000 ! spec=1H N...0ms), no=604, id=588, vol=2.195000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   10 and name  HG2)
    or (segid "   A" and resid   17 and name HE21) (segid "   A" and resid   10 and name  HG2)
assign (segid "   A" and resid   17 and name HE22) (segid "   A" and resid   17 and name  HG1) 3.476 1.511 1.511 weight 1.000 ! spec=1H N...0ms), no=606, id=590, vol=1.829000e+00
    or (segid "   A" and resid   17 and name  HB2) (segid "   A" and resid   17 and name HE22)
assign (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   15 and name HD22) 3.587 1.609 1.609 weight 1.000 ! spec=1H N...0ms), no=638, id=617, vol=2.835000e+00
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   15 and name HD22)
assign (segid "   A" and resid   16 and name  HB2) (segid "   A" and resid   13 and name   HN) 2.944 1.084 1.084 weight 1.000 ! spec=1H N...0ms), no=646, id=625, vol=3.893000e+00
    or (segid "   A" and resid   16 and name  HB2) (segid "   A" and resid   17 and name   HN)
    or (segid "   A" and resid   17 and name   HA) (segid "   A" and resid   17 and name   HN)
assign (segid "   A" and resid   13 and name  HB2) (segid "   A" and resid   16 and name  HB2) 3.425 1.467 1.467 weight 1.000 ! spec=1H N...0ms), no=647, id=626, vol=2.934000e+00
    or (segid "   A" and resid   13 and name  HB2) (segid "   A" and resid   16 and name  HB1)
assign (segid "   A" and resid   13 and name  HB1) (segid "   A" and resid   16 and name  HB2) 3.827 1.830 1.830 weight 1.000 ! spec=1H N...0ms), no=649, id=628, vol=3.088000e+00
    or (segid "   A" and resid   13 and name  HB1) (segid "   A" and resid   16 and name  HB1)
assign (segid "   A" and resid   16 and name  HB2) (segid "   A" and resid   13 and name   HN) 3.523 1.552 1.552 weight 1.000 ! spec=1H N...0ms), no=653, id=631, vol=9.066000e+00
    or (segid "   A" and resid   16 and name  HB1) (segid "   A" and resid   13 and name   HN)
    or (segid "   A" and resid   16 and name  HB2) (segid "   A" and resid   17 and name   HN)
    or (segid "   A" and resid   17 and name   HA) (segid "   A" and resid   17 and name   HN)
assign (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   12 and name  HB1) 2.846 1.012 1.012 weight 1.000 ! spec=1H N...0ms), no=656, id=634, vol=9.029000e+00
    or (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   12 and name  HB2)
assign (segid "   A" and resid    4 and name  HA2) (segid "   A" and resid    3 and name  HB1) 3.916 1.916 1.916 weight 1.000 ! spec=1H N...0ms), no=674, id=650, vol=3.181000e+00
    or (segid "   A" and resid    4 and name  HA2) (segid "   A" and resid   22 and name  HB2)
assign (segid "   A" and resid   22 and name  HB2) (segid "   A" and resid    4 and name  HA1) 3.554 1.579 1.579 weight 1.000 ! spec=1H N...0ms), no=675, id=651, vol=3.182000e+00
    or (segid "   A" and resid    3 and name  HB1) (segid "   A" and resid    4 and name  HA1)
assign (segid "   A" and resid    4 and name  HA2) (segid "   A" and resid    2 and name  HB1) 3.966 1.966 1.966 weight 1.000 ! spec=1H N...0ms), no=676, id=652, vol=3.253000e+00
    or (segid "   A" and resid   20 and name  HB2) (segid "   A" and resid   17 and name   HA)
assign (segid "   A" and resid    3 and name  HB2) (segid "   A" and resid   11 and name  HG2) 3.812 1.817 1.817 weight 1.000 ! spec=1H N...0ms), no=686, id=658, vol=2.844000e+00
    or (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   18 and name HG11)
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   18 and name HG11)
    or (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid   18 and name HG11)
assign (segid "   A" and resid   23 and name  HN2) (segid "   A" and resid   21 and name   HA) 2.631 0.865 0.865 weight 1.000 ! spec=1H N...0ms), no=710, id=679, vol=7.701000e+00
    or (segid "   A" and resid   23 and name  HN2) (segid "   A" and resid   22 and name   HA)
assign (segid "   A" and resid   15 and name HD22) (segid "   A" and resid   16 and name  HB1) 4.274 2.283 2.283 weight 1.000 ! spec=1H N...0ms), no=726, id=694, vol=7.558000e+00
    or (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    8 and name  HB2)
    or (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    8 and name  HB1)
# Restraints file 3: D_1000244946_mr_P2.cns.V1
assign (segid "   A" and resid    9 and name   HN) (segid "   A" and resid    9 and name  HB2) 3.158 1.247 1.247 weight 1.000 ! spec=1H N...0ms), no=3, id=0, vol=8.445000e+00
assign (segid "   A" and resid    6 and name   HN) (segid "   A" and resid    5 and name  HG2) 2.968 1.101 1.101 weight 1.000 ! spec=1H N...0ms), no=6, id=1, vol=9.057000e+00
    or (segid "   A" and resid    6 and name   HN) (segid "   A" and resid    5 and name  HG1)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   10 and name  HG2) 3.493 1.525 1.525 weight 1.000 ! spec=1H N...0ms), no=8, id=3, vol=6.897000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   10 and name  HG2)
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   10 and name  HG2) 3.463 1.499 1.499 weight 1.000 ! spec=1H N...0ms), no=9, id=4, vol=9.286000e+00
assign (segid "   A" and resid    2 and name   HN) (segid "   A" and resid    1 and name  HB2) 2.965 1.099 1.099 weight 1.000 ! spec=1H N...0ms), no=10, id=5, vol=9.210000e+00
    or (segid "   A" and resid    2 and name   HN) (segid "   A" and resid    1 and name  HB1)
assign (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   10 and name  HG2) 2.846 1.012 1.012 weight 1.000 ! spec=1H N...0ms), no=11, id=6, vol=6.812000e+00
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   10 and name  HG2)
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   10 and name  HB2) 3.716 1.726 1.726 weight 1.000 ! spec=1H N...0ms), no=12, id=7, vol=9.285000e+00
assign (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   10 and name  HB2) 2.453 0.752 0.752 weight 1.000 ! spec=1H N...0ms), no=13, id=8, vol=7.735000e+00
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   10 and name  HB2) 3.016 1.137 1.137 weight 1.000 ! spec=1H N...0ms), no=14, id=9, vol=6.893000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   10 and name  HB2)
assign (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   10 and name  HB2) 2.611 0.852 0.852 weight 1.000 ! spec=1H N...0ms), no=15, id=10, vol=6.813000e+00
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   10 and name  HB2)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   10 and name  HG1) 2.936 1.077 1.077 weight 1.000 ! spec=1H N...0ms), no=18, id=13, vol=6.894000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   10 and name  HG1)
assign (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   10 and name  HG1) 2.450 0.750 0.750 weight 1.000 ! spec=1H N...0ms), no=19, id=14, vol=6.813000e+00
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   10 and name  HG1)
assign (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   11 and name  HB1) 2.651 0.878 0.878 weight 1.000 ! spec=1H N...0ms), no=20, id=15, vol=7.735000e+00
assign (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   17 and name  HB2) 2.526 0.798 0.798 weight 1.000 ! spec=1H N...0ms), no=21, id=16, vol=6.813000e+00
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   17 and name  HB2)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   17 and name  HB2) 2.844 1.011 1.011 weight 1.000 ! spec=1H N...0ms), no=23, id=18, vol=6.894000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   17 and name  HB2)
assign (segid "   A" and resid   17 and name HE22) (segid "   A" and resid   17 and name  HG1) 3.467 1.503 1.503 weight 1.000 ! spec=1H N...0ms), no=24, id=19, vol=7.234000e+00
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   14 and name  HB1) 2.332 0.680 0.680 weight 1.000 ! spec=1H N...0ms), no=29, id=24, vol=8.628000e+00
assign (segid "   A" and resid   14 and name   HE) (segid "   A" and resid   14 and name  HB2) 3.569 1.593 1.593 weight 1.000 ! spec=1H N...0ms), no=31, id=26, vol=6.984000e+00
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   14 and name  HB2) 2.427 0.736 0.736 weight 1.000 ! spec=1H N...0ms), no=32, id=27, vol=8.628000e+00
assign (segid "   A" and resid   13 and name  HE1) (segid "   A" and resid   14 and name  HB2) 3.795 1.801 1.801 weight 1.000 ! spec=1H N...0ms), no=33, id=28, vol=7.385000e+00
    or (segid "   A" and resid   13 and name  HE2) (segid "   A" and resid   14 and name  HB2)
assign (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   14 and name  HB2) 3.149 1.239 1.239 weight 1.000 ! spec=1H N...0ms), no=34, id=29, vol=7.330000e+00
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   14 and name  HB2)
assign (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   11 and name  HG1) 3.248 1.319 1.319 weight 1.000 ! spec=1H N...0ms), no=35, id=30, vol=7.736000e+00
assign (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   14 and name  HG1) 3.585 1.606 1.606 weight 1.000 ! spec=1H N...0ms), no=37, id=32, vol=7.326000e+00
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   14 and name  HG1)
assign (segid "   A" and resid   14 and name   HE) (segid "   A" and resid   14 and name  HG1) 3.406 1.450 1.450 weight 1.000 ! spec=1H N...0ms), no=38, id=33, vol=6.981000e+00
assign (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   18 and name HG12) 2.712 0.919 0.919 weight 1.000 ! spec=1H N...0ms), no=39, id=34, vol=8.855000e+00
assign (segid "   A" and resid   13 and name  HE1) (segid "   A" and resid   14 and name  HG2) 3.691 1.703 1.703 weight 1.000 ! spec=1H N...0ms), no=41, id=36, vol=7.389000e+00
    or (segid "   A" and resid   13 and name  HE2) (segid "   A" and resid   14 and name  HG2)
assign (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   14 and name  HG2) 3.504 1.534 1.534 weight 1.000 ! spec=1H N...0ms), no=42, id=37, vol=7.325000e+00
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   14 and name  HG2)
assign (segid "   A" and resid    3 and name   HN) (segid "   A" and resid    3 and name  HB2) 2.110 0.557 0.557 weight 1.000 ! spec=1H N...0ms), no=44, id=39, vol=8.829000e+00
assign (segid "   A" and resid    4 and name   HN) (segid "   A" and resid    3 and name  HB2) 2.841 1.009 1.009 weight 1.000 ! spec=1H N...0ms), no=45, id=40, vol=8.668000e+00
assign (segid "   A" and resid   20 and name   HN) (segid "   A" and resid   19 and name  HB2) 2.334 0.681 0.681 weight 1.000 ! spec=1H N...0ms), no=46, id=41, vol=8.376000e+00
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   21 and name  HB2) 2.164 0.586 0.586 weight 1.000 ! spec=1H N...0ms), no=49, id=44, vol=9.286000e+00
assign (segid "   A" and resid    2 and name   HN) (segid "   A" and resid    2 and name  HB2) 2.414 0.729 0.729 weight 1.000 ! spec=1H N...0ms), no=51, id=46, vol=9.211000e+00
assign (segid "   A" and resid    3 and name   HN) (segid "   A" and resid    2 and name  HB2) 3.077 1.184 1.184 weight 1.000 ! spec=1H N...0ms), no=52, id=47, vol=8.830000e+00
assign (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   10 and name  HB1) 3.033 1.150 1.150 weight 1.000 ! spec=1H N...0ms), no=54, id=49, vol=7.735000e+00
assign (segid "   A" and resid   17 and name HE22) (segid "   A" and resid   10 and name  HB1) 4.037 2.037 2.037 weight 1.000 ! spec=1H N...0ms), no=55, id=50, vol=7.234000e+00
assign (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   10 and name  HB1) 3.508 1.539 1.539 weight 1.000 ! spec=1H N...0ms), no=56, id=51, vol=6.817000e+00
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   10 and name  HB1)
assign (segid "   A" and resid    2 and name   HN) (segid "   A" and resid    1 and name  HG2) 3.346 1.400 1.400 weight 1.000 ! spec=1H N...0ms), no=57, id=52, vol=9.210000e+00
assign (segid "   A" and resid   17 and name HE22) (segid "   A" and resid   10 and name  HB2) 3.944 1.944 1.944 weight 1.000 ! spec=1H N...0ms), no=58, id=53, vol=7.234000e+00
assign (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    5 and name  HB2) 4.061 2.061 2.061 weight 1.000 ! spec=1H N...0ms), no=60, id=55, vol=7.554000e+00
    or (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    5 and name  HB1)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   18 and name HG11) 4.021 2.021 2.021 weight 1.000 ! spec=1H N...0ms), no=62, id=57, vol=6.894000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   18 and name HG11)
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   14 and name  HG1) 3.839 1.842 1.842 weight 1.000 ! spec=1H N...0ms), no=64, id=59, vol=8.629000e+00
assign (segid "   A" and resid   13 and name  HE1) (segid "   A" and resid   14 and name  HG1) 4.032 2.032 2.032 weight 1.000 ! spec=1H N...0ms), no=65, id=60, vol=7.386000e+00
    or (segid "   A" and resid   13 and name  HE2) (segid "   A" and resid   14 and name  HG1)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   18 and name HG12) 4.194 2.199 2.199 weight 1.000 ! spec=1H N...0ms), no=66, id=61, vol=6.895000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   18 and name HG12)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   18 and name HG22) 3.961 1.962 1.962 weight 1.000 ! spec=1H N...0ms), no=68, id=63, vol=6.898000e+00
    or (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   18 and name HG23)
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   18 and name HG22)
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   18 and name HG23)
assign (segid "   A" and resid   13 and name  HE1) (segid "   A" and resid   18 and name HD12) 3.836 1.839 1.839 weight 1.000 ! spec=1H N...0ms), no=69, id=64, vol=7.389000e+00
    or (segid "   A" and resid   13 and name  HE1) (segid "   A" and resid   18 and name HD11)
    or (segid "   A" and resid   13 and name  HE1) (segid "   A" and resid   18 and name HD13)
    or (segid "   A" and resid   13 and name  HE2) (segid "   A" and resid   18 and name HD12)
    or (segid "   A" and resid   13 and name  HE2) (segid "   A" and resid   18 and name HD11)
    or (segid "   A" and resid   13 and name  HE2) (segid "   A" and resid   18 and name HD13)
assign (segid "   A" and resid   14 and name   HE) (segid "   A" and resid   14 and name  HG2) 3.651 1.666 1.666 weight 1.000 ! spec=1H N...0ms), no=70, id=65, vol=6.982000e+00
assign (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   12 and name   HA) 2.390 0.714 0.714 weight 1.000 ! spec=1H N...0ms), no=71, id=66, vol=9.055000e+00
assign (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   12 and name   HA) 3.109 1.209 1.209 weight 1.000 ! spec=1H N...0ms), no=72, id=67, vol=9.005000e+00
assign (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   12 and name   HA) 2.666 0.889 0.889 weight 1.000 ! spec=1H N...0ms), no=73, id=68, vol=8.856000e+00
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   12 and name   HA) 3.625 1.643 1.643 weight 1.000 ! spec=1H N...0ms), no=74, id=69, vol=8.180000e+00
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   12 and name   HA) 2.676 0.895 0.895 weight 1.000 ! spec=1H N...0ms), no=75, id=70, vol=6.898000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   12 and name   HA)
assign (segid "   A" and resid   20 and name   HN) (segid "   A" and resid   20 and name   HA) 2.631 0.865 0.865 weight 1.000 ! spec=1H N...0ms), no=76, id=71, vol=8.371000e+00
assign (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   20 and name   HA) 3.262 1.330 1.330 weight 1.000 ! spec=1H N...0ms), no=77, id=72, vol=7.735000e+00
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   20 and name   HA) 2.074 0.537 0.537 weight 1.000 ! spec=1H N...0ms), no=78, id=73, vol=9.287000e+00
assign (segid "   A" and resid   20 and name  HD2) (segid "   A" and resid   20 and name   HA) 3.735 1.744 1.744 weight 1.000 ! spec=1H N...0ms), no=79, id=74, vol=7.325000e+00
assign (segid "   A" and resid   17 and name HE22) (segid "   A" and resid   20 and name   HA) 4.136 2.138 2.138 weight 1.000 ! spec=1H N...0ms), no=80, id=75, vol=7.238000e+00
assign (segid "   A" and resid   20 and name   HN) (segid "   A" and resid   19 and name   HA) 1.920 0.461 0.461 weight 1.000 ! spec=1H N...0ms), no=82, id=77, vol=8.376000e+00
assign (segid "   A" and resid   19 and name   HN) (segid "   A" and resid   19 and name   HA) 3.077 1.184 1.184 weight 1.000 ! spec=1H N...0ms), no=83, id=78, vol=7.621000e+00
assign (segid "   A" and resid   20 and name  HD2) (segid "   A" and resid   19 and name   HA) 3.309 1.369 1.369 weight 1.000 ! spec=1H N...0ms), no=84, id=79, vol=7.325000e+00
assign (segid "   A" and resid   22 and name   HN) (segid "   A" and resid    2 and name   HA) 3.453 1.491 1.491 weight 1.000 ! spec=1H N...0ms), no=85, id=80, vol=9.260000e+00
assign (segid "   A" and resid    2 and name   HN) (segid "   A" and resid    2 and name   HA) 2.962 1.097 1.097 weight 1.000 ! spec=1H N...0ms), no=86, id=81, vol=9.210000e+00
assign (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   11 and name   HA) 2.589 0.838 0.838 weight 1.000 ! spec=1H N...0ms), no=87, id=82, vol=9.021000e+00
assign (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   11 and name   HA) 3.047 1.161 1.161 weight 1.000 ! spec=1H N...0ms), no=88, id=83, vol=7.734000e+00
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   16 and name   HA) 3.599 1.619 1.619 weight 1.000 ! spec=1H N...0ms), no=89, id=84, vol=8.184000e+00
assign (segid "   A" and resid    9 and name   HN) (segid "   A" and resid    9 and name   HA) 2.418 0.731 0.731 weight 1.000 ! spec=1H N...0ms), no=90, id=85, vol=8.440000e+00
assign (segid "   A" and resid    3 and name   HN) (segid "   A" and resid    3 and name   HA) 2.479 0.768 0.768 weight 1.000 ! spec=1H N...0ms), no=91, id=86, vol=8.830000e+00
assign (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    7 and name   HA) 2.425 0.735 0.735 weight 1.000 ! spec=1H N...0ms), no=92, id=87, vol=7.552000e+00
assign (segid "   A" and resid    8 and name   HN) (segid "   A" and resid    7 and name   HA) 1.966 0.483 0.483 weight 1.000 ! spec=1H N...0ms), no=93, id=88, vol=8.562000e+00
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   10 and name   HA) 2.947 1.086 1.086 weight 1.000 ! spec=1H N...0ms), no=94, id=89, vol=9.287000e+00
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   15 and name   HA) 2.654 0.880 0.880 weight 1.000 ! spec=1H N...0ms), no=95, id=90, vol=8.183000e+00
assign (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   10 and name   HA) 2.110 0.557 0.557 weight 1.000 ! spec=1H N...0ms), no=96, id=91, vol=7.735000e+00
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   15 and name   HA) 2.768 0.958 0.958 weight 1.000 ! spec=1H N...0ms), no=97, id=92, vol=6.898000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   15 and name   HA)
assign (segid "   A" and resid    8 and name   HN) (segid "   A" and resid    8 and name   HA) 2.367 0.700 0.700 weight 1.000 ! spec=1H N...0ms), no=99, id=94, vol=8.560000e+00
assign (segid "   A" and resid    2 and name   HN) (segid "   A" and resid    1 and name   HA) 2.142 0.574 0.574 weight 1.000 ! spec=1H N...0ms), no=102, id=97, vol=9.210000e+00
assign (segid "   A" and resid    6 and name   HN) (segid "   A" and resid    5 and name   HA) 1.870 0.437 0.437 weight 1.000 ! spec=1H N...0ms), no=103, id=98, vol=9.058000e+00
assign (segid "   A" and resid    5 and name   HN) (segid "   A" and resid    5 and name   HA) 2.384 0.710 0.710 weight 1.000 ! spec=1H N...0ms), no=105, id=100, vol=8.746000e+00
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   17 and name   HA) 2.593 0.840 0.840 weight 1.000 ! spec=1H N...0ms), no=109, id=104, vol=6.898000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   17 and name   HA)
assign (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   17 and name   HA) 2.936 1.077 1.077 weight 1.000 ! spec=1H N...0ms), no=110, id=105, vol=6.816000e+00
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   17 and name   HA)
assign (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    6 and name  HA1) 2.801 0.981 0.981 weight 1.000 ! spec=1H N...0ms), no=111, id=106, vol=7.557000e+00
assign (segid "   A" and resid    8 and name   HN) (segid "   A" and resid    7 and name  HB2) 2.437 0.742 0.742 weight 1.000 ! spec=1H N...0ms), no=114, id=109, vol=8.562000e+00
    or (segid "   A" and resid    8 and name   HN) (segid "   A" and resid    7 and name  HB1)
assign (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    7 and name  HB2) 2.030 0.515 0.515 weight 1.000 ! spec=1H N...0ms), no=115, id=110, vol=7.556000e+00
    or (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    7 and name  HB1)
assign (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   10 and name  HD2) 3.774 1.780 1.780 weight 1.000 ! spec=1H N...0ms), no=118, id=113, vol=6.814000e+00
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   10 and name  HD2)
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   10 and name  HD2) 3.182 1.266 1.266 weight 1.000 ! spec=1H N...0ms), no=119, id=114, vol=9.291000e+00
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   14 and name   HA) 2.588 0.837 0.837 weight 1.000 ! spec=1H N...0ms), no=121, id=116, vol=8.628000e+00
assign (segid "   A" and resid   20 and name   HN) (segid "   A" and resid   20 and name  HB1) 2.999 1.124 1.124 weight 1.000 ! spec=1H N...0ms), no=122, id=117, vol=8.376000e+00
assign (segid "   A" and resid   20 and name  HD2) (segid "   A" and resid   20 and name  HB1) 3.047 1.161 1.161 weight 1.000 ! spec=1H N...0ms), no=123, id=118, vol=7.324000e+00
assign (segid "   A" and resid   17 and name HE22) (segid "   A" and resid   20 and name  HB1) 3.792 1.797 1.797 weight 1.000 ! spec=1H N...0ms), no=124, id=119, vol=7.235000e+00
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   21 and name  HB1) 2.589 0.838 0.838 weight 1.000 ! spec=1H N...0ms), no=125, id=120, vol=9.286000e+00
assign (segid "   A" and resid   20 and name   HN) (segid "   A" and resid   20 and name  HB2) 2.811 0.988 0.988 weight 1.000 ! spec=1H N...0ms), no=128, id=123, vol=8.376000e+00
assign (segid "   A" and resid   20 and name  HD2) (segid "   A" and resid   20 and name  HB2) 2.707 0.916 0.916 weight 1.000 ! spec=1H N...0ms), no=129, id=124, vol=7.323000e+00
assign (segid "   A" and resid    2 and name   HN) (segid "   A" and resid    2 and name  HB1) 3.019 1.139 1.139 weight 1.000 ! spec=1H N...0ms), no=131, id=126, vol=9.211000e+00
assign (segid "   A" and resid    3 and name   HN) (segid "   A" and resid    2 and name  HB1) 2.592 0.839 0.839 weight 1.000 ! spec=1H N...0ms), no=132, id=127, vol=8.829000e+00
assign (segid "   A" and resid    4 and name   HN) (segid "   A" and resid   22 and name  HB2) 2.458 0.755 0.755 weight 1.000 ! spec=1H N...0ms), no=133, id=128, vol=8.669000e+00
assign (segid "   A" and resid   22 and name   HN) (segid "   A" and resid   22 and name  HB2) 2.349 0.690 0.690 weight 1.000 ! spec=1H N...0ms), no=134, id=129, vol=9.258000e+00
assign (segid "   A" and resid   13 and name  HE1) (segid "   A" and resid   13 and name  HB1) 3.066 1.175 1.175 weight 1.000 ! spec=1H N...0ms), no=136, id=131, vol=7.389000e+00
    or (segid "   A" and resid   13 and name  HE2) (segid "   A" and resid   13 and name  HB1)
assign (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   13 and name  HB1) 2.271 0.644 0.644 weight 1.000 ! spec=1H N...0ms), no=137, id=132, vol=7.333000e+00
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   13 and name  HB1)
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid    9 and name  HB1) 3.598 1.618 1.618 weight 1.000 ! spec=1H N...0ms), no=138, id=133, vol=9.285000e+00
assign (segid "   A" and resid    9 and name   HN) (segid "   A" and resid    9 and name  HB1) 2.833 1.003 1.003 weight 1.000 ! spec=1H N...0ms), no=139, id=134, vol=8.440000e+00
assign (segid "   A" and resid   14 and name   HE) (segid "   A" and resid   14 and name  HD2) 2.561 0.820 0.820 weight 1.000 ! spec=1H N...0ms), no=143, id=138, vol=6.978000e+00
    or (segid "   A" and resid   14 and name   HE) (segid "   A" and resid   14 and name  HD1)
assign (segid "   A" and resid   13 and name  HE1) (segid "   A" and resid   14 and name  HD2) 2.761 0.953 0.953 weight 1.000 ! spec=1H N...0ms), no=144, id=139, vol=7.385000e+00
    or (segid "   A" and resid   13 and name  HE1) (segid "   A" and resid   14 and name  HD1)
    or (segid "   A" and resid   13 and name  HE2) (segid "   A" and resid   14 and name  HD2)
    or (segid "   A" and resid   13 and name  HE2) (segid "   A" and resid   14 and name  HD1)
assign (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   19 and name   HN) 2.596 0.843 0.843 weight 1.000 ! spec=1H N...0ms), no=146, id=141, vol=8.855000e+00
assign (segid "   A" and resid    5 and name   HN) (segid "   A" and resid    7 and name   HN) 4.004 2.004 2.004 weight 1.000 ! spec=1H N...0ms), no=148, id=143, vol=8.745000e+00
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   20 and name  HD2) 3.858 1.860 1.860 weight 1.000 ! spec=1H N...0ms), no=150, id=145, vol=9.286000e+00
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   12 and name  HD1) 3.009 1.132 1.132 weight 1.000 ! spec=1H N...0ms), no=154, id=149, vol=8.179000e+00
    or (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   12 and name  HD2)
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   20 and name   HN) 3.718 1.728 1.728 weight 1.000 ! spec=1H N...0ms), no=155, id=150, vol=9.286000e+00
assign (segid "   A" and resid   22 and name   HN) (segid "   A" and resid    3 and name   HN) 3.372 1.422 1.422 weight 1.000 ! spec=1H N...0ms), no=159, id=154, vol=8.832000e+00
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   14 and name   HN) 3.058 1.169 1.169 weight 1.000 ! spec=1H N...0ms), no=160, id=155, vol=8.628000e+00
assign (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   16 and name   HN) 2.685 0.901 0.901 weight 1.000 ! spec=1H N...0ms), no=161, id=156, vol=8.179000e+00
assign (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   14 and name   HN) 3.302 1.363 1.363 weight 1.000 ! spec=1H N...0ms), no=164, id=159, vol=7.333000e+00
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   14 and name   HN)
assign (segid "   A" and resid    6 and name   HN) (segid "   A" and resid    7 and name   HN) 2.241 0.628 0.628 weight 1.000 ! spec=1H N...0ms), no=165, id=160, vol=7.556000e+00
assign (segid "   A" and resid   15 and name HD22) (segid "   A" and resid   15 and name   HN) 3.895 1.896 1.896 weight 1.000 ! spec=1H N...0ms), no=167, id=162, vol=7.574000e+00
assign (segid "   A" and resid    8 and name   HN) (segid "   A" and resid    7 and name   HN) 3.303 1.364 1.364 weight 1.000 ! spec=1H N...0ms), no=168, id=163, vol=7.555000e+00
assign (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   12 and name  HD1) 2.663 0.887 0.887 weight 1.000 ! spec=1H N...0ms), no=169, id=164, vol=6.898000e+00
    or (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   12 and name  HD2)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   18 and name   HN) 3.614 1.633 1.633 weight 1.000 ! spec=1H N...0ms), no=171, id=166, vol=6.900000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   18 and name   HN)
assign (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   18 and name   HN) 4.047 2.048 2.048 weight 1.000 ! spec=1H N...0ms), no=172, id=167, vol=6.819000e+00
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   18 and name   HN)
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   12 and name  HD1) 3.514 1.544 1.544 weight 1.000 ! spec=1H N...0ms), no=173, id=168, vol=6.895000e+00
    or (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   12 and name  HD2)
assign (segid "   A" and resid   20 and name   HN) (segid "   A" and resid   20 and name  HD2) 3.033 1.150 1.150 weight 1.000 ! spec=1H N...0ms), no=174, id=169, vol=7.325000e+00
assign (segid "   A" and resid   22 and name   HN) (segid "   A" and resid   22 and name  HB1) 2.962 1.097 1.097 weight 1.000 ! spec=1H N...0ms), no=182, id=177, vol=3.632000e+00
assign (segid "   A" and resid   13 and name  HB2) (segid "   A" and resid   14 and name   HN) 3.594 1.615 1.615 weight 1.000 ! spec=1H N...0ms), no=186, id=181, vol=2.917000e+00
assign (segid "   A" and resid   14 and name   HN) (segid "   A" and resid   14 and name   HA) 2.500 0.781 0.781 weight 1.000 ! spec=1H N...0ms), no=187, id=182, vol=3.592000e+00
assign (segid "   A" and resid   13 and name  HB1) (segid "   A" and resid   14 and name   HN) 3.589 1.611 1.611 weight 1.000 ! spec=1H N...0ms), no=188, id=183, vol=3.099000e+00
assign (segid "   A" and resid   13 and name  HB2) (segid "   A" and resid   13 and name   HN) 2.881 1.038 1.038 weight 1.000 ! spec=1H N...0ms), no=193, id=188, vol=2.917000e+00
assign (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   12 and name  HB1) 2.624 0.861 0.861 weight 1.000 ! spec=1H N...0ms), no=194, id=189, vol=2.868000e+00
assign (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   12 and name  HB2) 2.466 0.760 0.760 weight 1.000 ! spec=1H N...0ms), no=195, id=190, vol=2.851000e+00
assign (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   18 and name   HA) 2.799 0.979 0.979 weight 1.000 ! spec=1H N...0ms), no=197, id=192, vol=4.206000e+00
assign (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   17 and name   HA) 2.279 0.649 0.649 weight 1.000 ! spec=1H N...0ms), no=198, id=193, vol=3.881000e+00
assign (segid "   A" and resid    5 and name   HN) (segid "   A" and resid    7 and name  HB2) 3.830 1.834 1.834 weight 1.000 ! spec=1H N...0ms), no=203, id=198, vol=3.665000e+00
    or (segid "   A" and resid    5 and name   HN) (segid "   A" and resid    7 and name  HB1)
assign (segid "   A" and resid    5 and name   HN) (segid "   A" and resid    4 and name  HA1) 2.102 0.552 0.552 weight 1.000 ! spec=1H N...0ms), no=205, id=200, vol=3.971000e+00
assign (segid "   A" and resid    4 and name   HN) (segid "   A" and resid    2 and name  HB2) 3.606 1.625 1.625 weight 1.000 ! spec=1H N...0ms), no=208, id=203, vol=2.752000e+00
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   15 and name  HB1) 2.741 0.939 0.939 weight 1.000 ! spec=1H N...0ms), no=211, id=206, vol=3.012000e+00
assign (segid "   A" and resid   15 and name  HB1) (segid "   A" and resid   16 and name   HN) 3.197 1.277 1.277 weight 1.000 ! spec=1H N...0ms), no=219, id=213, vol=3.011000e+00
assign (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid   19 and name   HN) 3.055 1.166 1.166 weight 1.000 ! spec=1H N...0ms), no=221, id=215, vol=2.828000e+00
assign (segid "   A" and resid   19 and name  HB1) (segid "   A" and resid   19 and name   HN) 3.568 1.592 1.592 weight 1.000 ! spec=1H N...0ms), no=222, id=216, vol=3.196000e+00
assign (segid "   A" and resid   19 and name   HN) (segid "   A" and resid   18 and name   HA) 3.212 1.290 1.290 weight 1.000 ! spec=1H N...0ms), no=223, id=217, vol=4.208000e+00
assign (segid "   A" and resid   15 and name HD22) (segid "   A" and resid   15 and name  HB1) 3.009 1.132 1.132 weight 1.000 ! spec=1H N...0ms), no=224, id=218, vol=3.011000e+00
assign (segid "   A" and resid   13 and name  HE1) (segid "   A" and resid   13 and name  HB2) 3.207 1.286 1.286 weight 1.000 ! spec=1H N...0ms), no=232, id=226, vol=2.917000e+00
    or (segid "   A" and resid   13 and name  HE2) (segid "   A" and resid   13 and name  HB2)
assign (segid "   A" and resid   17 and name HE21) (segid "   A" and resid   20 and name  HB2) 3.794 1.799 1.799 weight 1.000 ! spec=1H N...0ms), no=240, id=234, vol=3.259000e+00
assign (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   12 and name  HE1) 3.235 1.308 1.308 weight 1.000 ! spec=1H N...0ms), no=244, id=238, vol=2.817000e+00
    or (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   12 and name  HE2)
assign (segid "   A" and resid   14 and name  HB1) (segid "   A" and resid   14 and name   HN) 3.624 1.641 1.641 weight 1.000 ! spec=1H N...0ms), no=247, id=241, vol=1.713000e+00
assign (segid "   A" and resid   14 and name  HB2) (segid "   A" and resid   14 and name   HN) 3.558 1.583 1.583 weight 1.000 ! spec=1H N...0ms), no=248, id=242, vol=1.600000e+00
assign (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name  HB2) 2.809 0.987 0.987 weight 1.000 ! spec=1H N...0ms), no=250, id=244, vol=1.848000e+00
assign (segid "   A" and resid   17 and name  HG2) (segid "   A" and resid   17 and name   HN) 3.555 1.580 1.580 weight 1.000 ! spec=1H N...0ms), no=251, id=245, vol=1.767000e+00
assign (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   13 and name   HN) 3.659 1.674 1.674 weight 1.000 ! spec=1H N...0ms), no=252, id=246, vol=7.690000e-01
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   13 and name   HN)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   13 and name   HN)
assign (segid "   A" and resid   18 and name HG12) (segid "   A" and resid   13 and name   HN) 3.575 1.597 1.597 weight 1.000 ! spec=1H N...0ms), no=253, id=247, vol=9.760000e-01
assign (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   18 and name HG22) 3.266 1.333 1.333 weight 1.000 ! spec=1H N...0ms), no=254, id=248, vol=8.560000e-01
    or (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   18 and name HG23)
assign (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   11 and name  HB2) 2.942 1.082 1.082 weight 1.000 ! spec=1H N...0ms), no=256, id=250, vol=1.810000e+00
assign (segid "   A" and resid   17 and name  HB1) (segid "   A" and resid   18 and name   HN) 3.763 1.770 1.770 weight 1.000 ! spec=1H N...0ms), no=257, id=251, vol=2.006000e+00
assign (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   18 and name   HB) 2.603 0.847 0.847 weight 1.000 ! spec=1H N...0ms), no=260, id=254, vol=1.730000e+00
assign (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   18 and name HG11) 2.901 1.052 1.052 weight 1.000 ! spec=1H N...0ms), no=261, id=255, vol=1.318000e+00
assign (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   18 and name HG22) 2.891 1.045 1.045 weight 1.000 ! spec=1H N...0ms), no=263, id=257, vol=8.560000e-01
    or (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   18 and name HG23)
assign (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   18 and name   HN) 3.249 1.320 1.320 weight 1.000 ! spec=1H N...0ms), no=264, id=258, vol=7.740000e-01
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   18 and name   HN)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   18 and name   HN)
assign (segid "   A" and resid    5 and name   HN) (segid "   A" and resid    5 and name  HB2) 2.052 0.526 0.526 weight 1.000 ! spec=1H N...0ms), no=265, id=259, vol=2.000000e+00
    or (segid "   A" and resid    5 and name   HN) (segid "   A" and resid    5 and name  HB1)
assign (segid "   A" and resid   10 and name  HG1) (segid "   A" and resid   11 and name   HN) 3.552 1.577 1.577 weight 1.000 ! spec=1H N...0ms), no=269, id=263, vol=1.994000e+00
assign (segid "   A" and resid   18 and name HG22) (segid "   A" and resid   19 and name   HN) 3.423 1.464 1.464 weight 1.000 ! spec=1H N...0ms), no=275, id=269, vol=8.580000e-01
    or (segid "   A" and resid   18 and name HG21) (segid "   A" and resid   19 and name   HN)
    or (segid "   A" and resid   18 and name HG23) (segid "   A" and resid   19 and name   HN)
assign (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   19 and name   HN) 3.975 1.975 1.975 weight 1.000 ! spec=1H N...0ms), no=276, id=270, vol=7.700000e-01
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   19 and name   HN)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   19 and name   HN)
assign (segid "   A" and resid   11 and name  HB1) (segid "   A" and resid   19 and name   HN) 3.273 1.339 1.339 weight 1.000 ! spec=1H N...0ms), no=277, id=271, vol=1.850000e+00
assign (segid "   A" and resid   17 and name  HG1) (segid "   A" and resid   19 and name   HN) 3.227 1.301 1.301 weight 1.000 ! spec=1H N...0ms), no=278, id=272, vol=1.819000e+00
assign (segid "   A" and resid   19 and name   HN) (segid "   A" and resid   18 and name   HB) 2.888 1.043 1.043 weight 1.000 ! spec=1H N...0ms), no=279, id=273, vol=1.732000e+00
assign (segid "   A" and resid   18 and name HG11) (segid "   A" and resid   19 and name   HN) 3.461 1.497 1.497 weight 1.000 ! spec=1H N...0ms), no=280, id=274, vol=1.317000e+00
assign (segid "   A" and resid   17 and name  HG2) (segid "   A" and resid   17 and name HE21) 3.187 1.269 1.269 weight 1.000 ! spec=1H N...0ms), no=282, id=276, vol=1.764000e+00
assign (segid "   A" and resid   17 and name HE21) (segid "   A" and resid   17 and name  HB2) 2.974 1.106 1.106 weight 1.000 ! spec=1H N...0ms), no=284, id=278, vol=1.848000e+00
assign (segid "   A" and resid    5 and name   HN) (segid "   A" and resid    5 and name  HG2) 2.710 0.918 0.918 weight 1.000 ! spec=1H N...0ms), no=290, id=282, vol=2.344000e+00
    or (segid "   A" and resid    5 and name   HN) (segid "   A" and resid    5 and name  HG1)
assign (segid "   A" and resid   17 and name   HA) (segid "   A" and resid   12 and name   HA) 2.520 0.794 0.794 weight 1.000 ! spec=1H N...0ms), no=293, id=285, vol=3.882000e+00
assign (segid "   A" and resid   20 and name  HB1) (segid "   A" and resid   20 and name   HA) 2.403 0.722 0.722 weight 1.000 ! spec=1H N...0ms), no=294, id=286, vol=3.511000e+00
assign (segid "   A" and resid   22 and name  HB1) (segid "   A" and resid   22 and name   HA) 2.335 0.681 0.681 weight 1.000 ! spec=1H N...0ms), no=295, id=287, vol=3.624000e+00
assign (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   12 and name   HA) 2.452 0.751 0.751 weight 1.000 ! spec=1H N...0ms), no=297, id=289, vol=2.818000e+00
assign (segid "   A" and resid   10 and name  HB1) (segid "   A" and resid   20 and name   HA) 2.335 0.682 0.682 weight 1.000 ! spec=1H N...0ms), no=298, id=290, vol=2.739000e+00
assign (segid "   A" and resid   19 and name  HB1) (segid "   A" and resid   19 and name   HA) 2.155 0.580 0.580 weight 1.000 ! spec=1H N...0ms), no=300, id=291, vol=3.195000e+00
assign (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid   19 and name   HA) 2.099 0.551 0.551 weight 1.000 ! spec=1H N...0ms), no=301, id=292, vol=2.853000e+00
assign (segid "   A" and resid    2 and name  HB2) (segid "   A" and resid    2 and name   HA) 2.656 0.882 0.882 weight 1.000 ! spec=1H N...0ms), no=303, id=294, vol=2.754000e+00
assign (segid "   A" and resid    3 and name  HB2) (segid "   A" and resid   21 and name   HA) 3.051 1.163 1.163 weight 1.000 ! spec=1H N...0ms), no=304, id=295, vol=2.842000e+00
assign (segid "   A" and resid   13 and name  HB2) (segid "   A" and resid   13 and name   HA) 3.466 1.501 1.501 weight 1.000 ! spec=1H N...0ms), no=305, id=296, vol=2.916000e+00
assign (segid "   A" and resid    3 and name  HB1) (segid "   A" and resid    3 and name   HA) 2.265 0.641 0.641 weight 1.000 ! spec=1H N...0ms), no=306, id=297, vol=3.200000e+00
assign (segid "   A" and resid   11 and name  HB2) (segid "   A" and resid   11 and name   HA) 2.700 0.912 0.912 weight 1.000 ! spec=1H N...0ms), no=308, id=298, vol=1.808000e+00
assign (segid "   A" and resid   11 and name  HG1) (segid "   A" and resid   11 and name   HA) 3.182 1.266 1.266 weight 1.000 ! spec=1H N...0ms), no=309, id=299, vol=1.455000e+00
assign (segid "   A" and resid   11 and name  HG2) (segid "   A" and resid   11 and name   HA) 2.936 1.077 1.077 weight 1.000 ! spec=1H N...0ms), no=310, id=300, vol=1.313000e+00
assign (segid "   A" and resid   11 and name  HB1) (segid "   A" and resid   11 and name   HA) 2.876 1.034 1.034 weight 1.000 ! spec=1H N...0ms), no=311, id=301, vol=1.853000e+00
assign (segid "   A" and resid   18 and name   HB) (segid "   A" and resid   18 and name   HA) 2.343 0.686 0.686 weight 1.000 ! spec=1H N...0ms), no=312, id=302, vol=1.726000e+00
assign (segid "   A" and resid   18 and name HG11) (segid "   A" and resid   18 and name   HA) 3.114 1.212 1.212 weight 1.000 ! spec=1H N...0ms), no=313, id=303, vol=1.317000e+00
assign (segid "   A" and resid   18 and name HG22) (segid "   A" and resid   18 and name   HA) 2.293 0.657 0.657 weight 1.000 ! spec=1H N...0ms), no=315, id=305, vol=8.560000e-01
    or (segid "   A" and resid   18 and name HG21) (segid "   A" and resid   18 and name   HA)
    or (segid "   A" and resid   18 and name HG23) (segid "   A" and resid   18 and name   HA)
assign (segid "   A" and resid    5 and name  HB2) (segid "   A" and resid    5 and name   HA) 2.076 0.539 0.539 weight 1.000 ! spec=1H N...0ms), no=317, id=307, vol=2.006000e+00
    or (segid "   A" and resid    5 and name  HB1) (segid "   A" and resid    5 and name   HA)
assign (segid "   A" and resid   17 and name  HG2) (segid "   A" and resid   17 and name   HA) 2.768 0.958 0.958 weight 1.000 ! spec=1H N...0ms), no=320, id=310, vol=1.767000e+00
assign (segid "   A" and resid   17 and name  HB2) (segid "   A" and resid   17 and name   HA) 2.524 0.796 0.796 weight 1.000 ! spec=1H N...0ms), no=321, id=311, vol=1.849000e+00
assign (segid "   A" and resid   17 and name  HG1) (segid "   A" and resid   17 and name   HA) 2.603 0.847 0.847 weight 1.000 ! spec=1H N...0ms), no=322, id=312, vol=1.815000e+00
assign (segid "   A" and resid   14 and name  HB1) (segid "   A" and resid   14 and name   HA) 2.509 0.787 0.787 weight 1.000 ! spec=1H N...0ms), no=324, id=314, vol=1.714000e+00
assign (segid "   A" and resid   14 and name  HB2) (segid "   A" and resid   14 and name   HA) 2.662 0.886 0.886 weight 1.000 ! spec=1H N...0ms), no=325, id=315, vol=1.606000e+00
assign (segid "   A" and resid   18 and name HG12) (segid "   A" and resid   12 and name   HA) 3.278 1.343 1.343 weight 1.000 ! spec=1H N...0ms), no=327, id=317, vol=9.740000e-01
assign (segid "   A" and resid   18 and name HG22) (segid "   A" and resid   12 and name   HA) 3.510 1.540 1.540 weight 1.000 ! spec=1H N...0ms), no=328, id=318, vol=8.580000e-01
    or (segid "   A" and resid   18 and name HG21) (segid "   A" and resid   12 and name   HA)
    or (segid "   A" and resid   18 and name HG23) (segid "   A" and resid   12 and name   HA)
assign (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   12 and name   HA) 3.632 1.649 1.649 weight 1.000 ! spec=1H N...0ms), no=329, id=319, vol=7.690000e-01
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   12 and name   HA)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   12 and name   HA)
assign (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   19 and name  HB1) 3.848 1.851 1.851 weight 1.000 ! spec=1H N...0ms), no=331, id=320, vol=7.660000e-01
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   19 and name  HB1)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   19 and name  HB1)
assign (segid "   A" and resid   10 and name  HD1) (segid "   A" and resid   10 and name  HG2) 2.694 0.907 0.907 weight 1.000 ! spec=1H N...0ms), no=333, id=322, vol=3.851000e+00
assign (segid "   A" and resid   10 and name  HD1) (segid "   A" and resid   10 and name  HB2) 3.093 1.196 1.196 weight 1.000 ! spec=1H N...0ms), no=335, id=324, vol=3.853000e+00
assign (segid "   A" and resid   10 and name  HD2) (segid "   A" and resid   10 and name  HB2) 3.246 1.317 1.317 weight 1.000 ! spec=1H N...0ms), no=336, id=325, vol=3.607000e+00
assign (segid "   A" and resid   17 and name   HA) (segid "   A" and resid   17 and name  HB1) 2.833 1.003 1.003 weight 1.000 ! spec=1H N...0ms), no=338, id=327, vol=3.894000e+00
assign (segid "   A" and resid   10 and name  HG1) (segid "   A" and resid   10 and name  HD1) 2.320 0.673 0.673 weight 1.000 ! spec=1H N...0ms), no=339, id=328, vol=3.853000e+00
assign (segid "   A" and resid   14 and name  HG1) (segid "   A" and resid   14 and name   HA) 2.896 1.048 1.048 weight 1.000 ! spec=1H N...0ms), no=346, id=335, vol=3.592000e+00
assign (segid "   A" and resid   18 and name HG12) (segid "   A" and resid   18 and name   HA) 2.947 1.086 1.086 weight 1.000 ! spec=1H N...0ms), no=347, id=336, vol=4.207000e+00
assign (segid "   A" and resid   18 and name HG22) (segid "   A" and resid   16 and name  HB2) 3.424 1.465 1.465 weight 1.000 ! spec=1H N...0ms), no=350, id=339, vol=3.908000e+00
    or (segid "   A" and resid   18 and name HG21) (segid "   A" and resid   16 and name  HB2)
    or (segid "   A" and resid   18 and name HG23) (segid "   A" and resid   16 and name  HB2)
assign (segid "   A" and resid    1 and name   HA) (segid "   A" and resid    2 and name  HB2) 3.705 1.716 1.716 weight 1.000 ! spec=1H N...0ms), no=351, id=340, vol=4.155000e+00
assign (segid "   A" and resid    1 and name   HA) (segid "   A" and resid    1 and name  HG2) 2.971 1.103 1.103 weight 1.000 ! spec=1H N...0ms), no=352, id=341, vol=4.154000e+00
assign (segid "   A" and resid   10 and name  HD2) (segid "   A" and resid   10 and name  HB1) 2.826 0.998 0.998 weight 1.000 ! spec=1H N...0ms), no=354, id=343, vol=3.608000e+00
assign (segid "   A" and resid   11 and name  HE2) (segid "   A" and resid   11 and name  HG2) 2.953 1.090 1.090 weight 1.000 ! spec=1H N...0ms), no=357, id=346, vol=2.934000e+00
assign (segid "   A" and resid   14 and name  HD2) (segid "   A" and resid   14 and name  HG1) 3.062 1.172 1.172 weight 1.000 ! spec=1H N...0ms), no=358, id=347, vol=2.945000e+00
    or (segid "   A" and resid   14 and name  HD1) (segid "   A" and resid   14 and name  HG1)
assign (segid "   A" and resid   13 and name  HB1) (segid "   A" and resid   18 and name HG12) 3.289 1.352 1.352 weight 1.000 ! spec=1H N...0ms), no=359, id=348, vol=3.103000e+00
assign (segid "   A" and resid   13 and name  HB2) (segid "   A" and resid   18 and name HG12) 3.378 1.427 1.427 weight 1.000 ! spec=1H N...0ms), no=360, id=349, vol=2.916000e+00
assign (segid "   A" and resid   13 and name  HB1) (segid "   A" and resid   18 and name HG22) 2.780 0.966 0.966 weight 1.000 ! spec=1H N...0ms), no=362, id=351, vol=3.102000e+00
    or (segid "   A" and resid   13 and name  HB1) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   13 and name  HB1) (segid "   A" and resid   18 and name HG23)
assign (segid "   A" and resid   18 and name HG22) (segid "   A" and resid   13 and name  HB2) 2.640 0.871 0.871 weight 1.000 ! spec=1H N...0ms), no=363, id=352, vol=2.918000e+00
    or (segid "   A" and resid   18 and name HG21) (segid "   A" and resid   13 and name  HB2)
    or (segid "   A" and resid   18 and name HG23) (segid "   A" and resid   13 and name  HB2)
assign (segid "   A" and resid   14 and name  HD2) (segid "   A" and resid   14 and name  HG2) 2.959 1.094 1.094 weight 1.000 ! spec=1H N...0ms), no=365, id=354, vol=2.941000e+00
    or (segid "   A" and resid   14 and name  HD1) (segid "   A" and resid   14 and name  HG2)
assign (segid "   A" and resid    3 and name  HB1) (segid "   A" and resid   11 and name  HG1) 3.909 1.910 1.910 weight 1.000 ! spec=1H N...0ms), no=367, id=356, vol=3.200000e+00
assign (segid "   A" and resid   11 and name  HB1) (segid "   A" and resid   11 and name  HG1) 2.377 0.706 0.706 weight 1.000 ! spec=1H N...0ms), no=368, id=357, vol=1.856000e+00
assign (segid "   A" and resid   11 and name  HB2) (segid "   A" and resid   11 and name  HG1) 2.299 0.661 0.661 weight 1.000 ! spec=1H N...0ms), no=369, id=358, vol=1.822000e+00
assign (segid "   A" and resid   11 and name  HD2) (segid "   A" and resid   11 and name  HG2) 2.256 0.636 0.636 weight 1.000 ! spec=1H N...0ms), no=370, id=359, vol=1.643000e+00
    or (segid "   A" and resid   11 and name  HD1) (segid "   A" and resid   11 and name  HG2)
assign (segid "   A" and resid   18 and name   HB) (segid "   A" and resid   18 and name HG11) 2.392 0.715 0.715 weight 1.000 ! spec=1H N...0ms), no=373, id=362, vol=1.730000e+00
assign (segid "   A" and resid   14 and name  HB1) (segid "   A" and resid   14 and name  HG1) 2.860 1.022 1.022 weight 1.000 ! spec=1H N...0ms), no=374, id=363, vol=1.711000e+00
assign (segid "   A" and resid   14 and name  HB2) (segid "   A" and resid   14 and name  HG1) 2.648 0.877 0.877 weight 1.000 ! spec=1H N...0ms), no=375, id=364, vol=1.604000e+00
assign (segid "   A" and resid   18 and name   HB) (segid "   A" and resid   18 and name HG12) 2.896 1.048 1.048 weight 1.000 ! spec=1H N...0ms), no=376, id=365, vol=1.736000e+00
assign (segid "   A" and resid   14 and name  HG1) (segid "   A" and resid   14 and name  HG2) 2.392 0.715 0.715 weight 1.000 ! spec=1H N...0ms), no=379, id=368, vol=1.095000e+00
assign (segid "   A" and resid   10 and name  HB2) (segid "   A" and resid   10 and name  HB1) 1.899 0.451 0.451 weight 1.000 ! spec=1H N...0ms), no=385, id=374, vol=2.097000e+00
assign (segid "   A" and resid    9 and name  HB2) (segid "   A" and resid    9 and name  HB1) 1.800 0.405 0.405 weight 1.000 ! spec=1H N...0ms), no=387, id=376, vol=3.089000e+00
assign (segid "   A" and resid    2 and name   HN) (segid "   A" and resid    1 and name  HG1) 3.616 1.635 1.635 weight 1.000 ! spec=1H N...0ms), no=388, id=377, vol=9.213000e+00
assign (segid "   A" and resid   14 and name   HA) (segid "   A" and resid   14 and name  HG2) 3.775 1.782 1.782 weight 1.000 ! spec=1H N...0ms), no=403, id=392, vol=3.593000e+00
assign (segid "   A" and resid   14 and name  HB1) (segid "   A" and resid   14 and name  HG2) 3.310 1.370 1.370 weight 1.000 ! spec=1H N...0ms), no=404, id=393, vol=1.710000e+00
assign (segid "   A" and resid   14 and name  HB2) (segid "   A" and resid   14 and name  HG2) 3.077 1.184 1.184 weight 1.000 ! spec=1H N...0ms), no=405, id=394, vol=1.595000e+00
assign (segid "   A" and resid   13 and name  HB1) (segid "   A" and resid   18 and name HD12) 2.491 0.776 0.776 weight 1.000 ! spec=1H N...0ms), no=408, id=397, vol=7.650000e-01
    or (segid "   A" and resid   13 and name  HB1) (segid "   A" and resid   18 and name HD11)
    or (segid "   A" and resid   13 and name  HB1) (segid "   A" and resid   18 and name HD13)
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   18 and name HD12) 4.511 2.544 2.544 weight 1.000 ! spec=1H N...0ms), no=413, id=402, vol=6.895000e+00
    or (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   18 and name HD11)
    or (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   18 and name HD13)
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   18 and name HD12)
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   18 and name HD11)
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   18 and name HD13)
assign (segid "   A" and resid   18 and name HG11) (segid "   A" and resid   13 and name   HN) 3.610 1.629 1.629 weight 1.000 ! spec=1H N...0ms), no=416, id=405, vol=9.044000e+00
assign (segid "   A" and resid   17 and name   HA) (segid "   A" and resid   17 and name   HN) 3.377 1.425 1.425 weight 1.000 ! spec=1H N...0ms), no=422, id=411, vol=9.058000e+00
assign (segid "   A" and resid   10 and name  HB1) (segid "   A" and resid   21 and name   HN) 2.826 0.998 0.998 weight 1.000 ! spec=1H N...0ms), no=424, id=413, vol=9.286000e+00
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   13 and name   HN) 3.289 1.352 1.352 weight 1.000 ! spec=1H N...0ms), no=425, id=414, vol=8.629000e+00
assign (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   13 and name   HN) 3.519 1.548 1.548 weight 1.000 ! spec=1H N...0ms), no=426, id=415, vol=7.332000e+00
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   13 and name   HN)
assign (segid "   A" and resid   10 and name  HD2) (segid "   A" and resid   10 and name  HG2) 2.239 0.627 0.627 weight 1.000 ! spec=1H N...0ms), no=427, id=416, vol=2.206000e+00
assign (segid "   A" and resid    1 and name  HB2) (segid "   A" and resid    1 and name   HA) 2.488 0.774 0.774 weight 1.000 ! spec=1H N...0ms), no=431, id=420, vol=2.207000e+00
    or (segid "   A" and resid    1 and name  HB1) (segid "   A" and resid    1 and name   HA)
assign (segid "   A" and resid   10 and name  HB1) (segid "   A" and resid   10 and name   HA) 2.300 0.661 0.661 weight 1.000 ! spec=1H N...0ms), no=433, id=422, vol=2.738000e+00
assign (segid "   A" and resid   15 and name  HB2) (segid "   A" and resid   15 and name   HA) 2.201 0.606 0.606 weight 1.000 ! spec=1H N...0ms), no=434, id=423, vol=2.942000e+00
assign (segid "   A" and resid   15 and name  HB1) (segid "   A" and resid   15 and name   HA) 2.354 0.693 0.693 weight 1.000 ! spec=1H N...0ms), no=435, id=424, vol=3.009000e+00
assign (segid "   A" and resid    7 and name  HB2) (segid "   A" and resid    7 and name   HA) 2.024 0.512 0.512 weight 1.000 ! spec=1H N...0ms), no=436, id=425, vol=3.659000e+00
    or (segid "   A" and resid    7 and name  HB1) (segid "   A" and resid    7 and name   HA)
assign (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   13 and name  HD1) 3.073 1.181 1.181 weight 1.000 ! spec=1H N...0ms), no=440, id=429, vol=7.332000e+00
    or (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   13 and name  HD2)
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   13 and name  HD1)
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   13 and name  HD2)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   13 and name  HD1)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   13 and name  HD2)
assign (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   18 and name HG12) 4.074 2.075 2.075 weight 1.000 ! spec=1H N...0ms), no=441, id=430, vol=7.337000e+00
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   18 and name HG12)
assign (segid "   A" and resid   18 and name HG22) (segid "   A" and resid   13 and name  HD1) 3.187 1.269 1.269 weight 1.000 ! spec=1H N...0ms), no=442, id=431, vol=7.331000e+00
    or (segid "   A" and resid   18 and name HG22) (segid "   A" and resid   13 and name  HD2)
    or (segid "   A" and resid   18 and name HG21) (segid "   A" and resid   13 and name  HD1)
    or (segid "   A" and resid   18 and name HG21) (segid "   A" and resid   13 and name  HD2)
    or (segid "   A" and resid   18 and name HG23) (segid "   A" and resid   13 and name  HD1)
    or (segid "   A" and resid   18 and name HG23) (segid "   A" and resid   13 and name  HD2)
assign (segid "   A" and resid   20 and name  HB1) (segid "   A" and resid   21 and name   HN) 2.196 0.603 0.603 weight 1.000 ! spec=1H N...0ms), no=443, id=432, vol=9.287000e+00
assign (segid "   A" and resid   20 and name  HB2) (segid "   A" and resid   21 and name   HN) 2.581 0.833 0.833 weight 1.000 ! spec=1H N...0ms), no=444, id=433, vol=9.285000e+00
assign (segid "   A" and resid    2 and name  HB1) (segid "   A" and resid   22 and name   HN) 3.051 1.163 1.163 weight 1.000 ! spec=1H N...0ms), no=445, id=434, vol=9.256000e+00
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   15 and name   HA) 2.130 0.567 0.567 weight 1.000 ! spec=1H N...0ms), no=447, id=436, vol=8.627000e+00
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   16 and name   HN) 2.291 0.656 0.656 weight 1.000 ! spec=1H N...0ms), no=449, id=438, vol=8.179000e+00
assign (segid "   A" and resid    4 and name  HA2) (segid "   A" and resid    4 and name   HN) 2.107 0.555 0.555 weight 1.000 ! spec=1H N...0ms), no=450, id=439, vol=3.889000e+00
assign (segid "   A" and resid    4 and name  HA1) (segid "   A" and resid    4 and name   HN) 2.171 0.589 0.589 weight 1.000 ! spec=1H N...0ms), no=451, id=440, vol=3.971000e+00
assign (segid "   A" and resid   21 and name  HB2) (segid "   A" and resid   20 and name   HA) 3.266 1.334 1.334 weight 1.000 ! spec=1H N...0ms), no=452, id=441, vol=2.801000e+00
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   12 and name  HB2) 2.079 0.540 0.540 weight 1.000 ! spec=1H N...0ms), no=454, id=443, vol=2.817000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   12 and name  HB2)
assign (segid "   A" and resid   15 and name  HB2) (segid "   A" and resid   15 and name HD22) 2.731 0.932 0.932 weight 1.000 ! spec=1H N...0ms), no=457, id=446, vol=7.569000e+00
assign (segid "   A" and resid   16 and name  HB1) (segid "   A" and resid   16 and name   HN) 2.337 0.683 0.683 weight 1.000 ! spec=1H N...0ms), no=458, id=447, vol=3.923000e+00
assign (segid "   A" and resid    3 and name   HN) (segid "   A" and resid    2 and name   HA) 2.089 0.545 0.545 weight 1.000 ! spec=1H N...0ms), no=459, id=448, vol=8.830000e+00
assign (segid "   A" and resid    1 and name  HB2) (segid "   A" and resid   20 and name   HN) 3.686 1.698 1.698 weight 1.000 ! spec=1H N...0ms), no=460, id=449, vol=8.380000e+00
    or (segid "   A" and resid    1 and name  HB1) (segid "   A" and resid   20 and name   HN)
assign (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   18 and name HG11) 2.171 0.589 0.589 weight 1.000 ! spec=1H N...0ms), no=463, id=452, vol=7.790000e-01
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   18 and name HG11)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   18 and name HG11)
assign (segid "   A" and resid   18 and name HG11) (segid "   A" and resid   18 and name HG22) 2.400 0.720 0.720 weight 1.000 ! spec=1H N...0ms), no=464, id=453, vol=8.590000e-01
    or (segid "   A" and resid   18 and name HG11) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   18 and name HG11) (segid "   A" and resid   18 and name HG23)
assign (segid "   A" and resid   18 and name   HB) (segid "   A" and resid   18 and name HG22) 2.057 0.529 0.529 weight 1.000 ! spec=1H N...0ms), no=465, id=454, vol=8.630000e-01
    or (segid "   A" and resid   18 and name   HB) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   18 and name   HB) (segid "   A" and resid   18 and name HG23)
assign (segid "   A" and resid    8 and name  HB2) (segid "   A" and resid    8 and name   HN) 2.155 0.580 0.580 weight 1.000 ! spec=1H N...0ms), no=467, id=456, vol=8.560000e+00
    or (segid "   A" and resid    8 and name  HB1) (segid "   A" and resid    8 and name   HN)
assign (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   13 and name  HB1) 3.009 1.132 1.132 weight 1.000 ! spec=1H N...0ms), no=468, id=457, vol=3.103000e+00
assign (segid "   A" and resid   17 and name  HB2) (segid "   A" and resid   17 and name HE22) 3.485 1.518 1.518 weight 1.000 ! spec=1H N...0ms), no=470, id=459, vol=1.849000e+00
assign (segid "   A" and resid   19 and name  HB1) (segid "   A" and resid   20 and name   HN) 2.835 1.004 1.004 weight 1.000 ! spec=1H N...0ms), no=473, id=462, vol=8.376000e+00
assign (segid "   A" and resid   14 and name   HN) (segid "   A" and resid   14 and name  HG2) 3.809 1.814 1.814 weight 1.000 ! spec=1H N...0ms), no=475, id=464, vol=9.124000e+00
assign (segid "   A" and resid   14 and name   HN) (segid "   A" and resid   14 and name  HG1) 3.744 1.752 1.752 weight 1.000 ! spec=1H N...0ms), no=477, id=466, vol=9.123000e+00
assign (segid "   A" and resid   14 and name   HE) (segid "   A" and resid   14 and name  HB1) 3.664 1.678 1.678 weight 1.000 ! spec=1H N...0ms), no=479, id=468, vol=6.981000e+00
assign (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   18 and name   HB) 2.446 0.748 0.748 weight 1.000 ! spec=1H N...0ms), no=483, id=471, vol=1.731000e+00
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   18 and name   HB)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   18 and name   HB)
assign (segid "   A" and resid   18 and name HG12) (segid "   A" and resid   18 and name HG11) 1.971 0.486 0.486 weight 1.000 ! spec=1H N...0ms), no=485, id=473, vol=1.327000e+00
assign (segid "   A" and resid   18 and name HG12) (segid "   A" and resid   18 and name HD12) 1.844 0.425 0.425 weight 1.000 ! spec=1H N...0ms), no=486, id=474, vol=9.640000e-01
    or (segid "   A" and resid   18 and name HG12) (segid "   A" and resid   18 and name HD11)
    or (segid "   A" and resid   18 and name HG12) (segid "   A" and resid   18 and name HD13)
assign (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   18 and name HG22) 1.903 0.453 0.453 weight 1.000 ! spec=1H N...0ms), no=488, id=476, vol=7.650000e-01
    or (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   18 and name HD12) (segid "   A" and resid   18 and name HG23)
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   18 and name HG22)
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   18 and name HD11) (segid "   A" and resid   18 and name HG23)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   18 and name HG22)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   18 and name HD13) (segid "   A" and resid   18 and name HG23)
assign (segid "   A" and resid   18 and name HG22) (segid "   A" and resid   18 and name HG12) 2.121 0.562 0.562 weight 1.000 ! spec=1H N...0ms), no=490, id=478, vol=8.580000e-01
    or (segid "   A" and resid   18 and name HG21) (segid "   A" and resid   18 and name HG12)
    or (segid "   A" and resid   18 and name HG23) (segid "   A" and resid   18 and name HG12)
assign (segid "   A" and resid   19 and name  HB1) (segid "   A" and resid   18 and name   HA) 3.375 1.424 1.424 weight 1.000 ! spec=1H N...0ms), no=491, id=479, vol=3.182000e+00
assign (segid "   A" and resid   20 and name  HB2) (segid "   A" and resid   20 and name   HA) 2.241 0.628 0.628 weight 1.000 ! spec=1H N...0ms), no=493, id=481, vol=3.262000e+00
assign (segid "   A" and resid   10 and name  HB2) (segid "   A" and resid   20 and name   HA) 3.029 1.147 1.147 weight 1.000 ! spec=1H N...0ms), no=494, id=482, vol=2.081000e+00
assign (segid "   A" and resid   10 and name  HD1) (segid "   A" and resid   10 and name  HB1) 3.361 1.412 1.412 weight 1.000 ! spec=1H N...0ms), no=500, id=487, vol=3.853000e+00
assign (segid "   A" and resid   11 and name  HE1) (segid "   A" and resid   11 and name  HG1) 3.573 1.595 1.595 weight 1.000 ! spec=1H N...0ms), no=502, id=489, vol=2.985000e+00
assign (segid "   A" and resid   11 and name  HE2) (segid "   A" and resid   11 and name  HG1) 3.612 1.630 1.630 weight 1.000 ! spec=1H N...0ms), no=503, id=490, vol=2.935000e+00
assign (segid "   A" and resid   18 and name HG11) (segid "   A" and resid   12 and name   HA) 3.433 1.473 1.473 weight 1.000 ! spec=1H N...0ms), no=504, id=491, vol=1.317000e+00
assign (segid "   A" and resid   22 and name   HN) (segid "   A" and resid   21 and name   HA) 2.304 0.664 0.664 weight 1.000 ! spec=1H N...0ms), no=506, id=493, vol=9.253000e+00
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   21 and name   HA) 2.459 0.756 0.756 weight 1.000 ! spec=1H N...0ms), no=507, id=494, vol=9.282000e+00
assign (segid "   A" and resid   22 and name  HB2) (segid "   A" and resid   22 and name   HA) 2.602 0.846 0.846 weight 1.000 ! spec=1H N...0ms), no=510, id=495, vol=3.166000e+00
assign (segid "   A" and resid    1 and name  HB2) (segid "   A" and resid    1 and name  HG1) 1.943 0.472 0.472 weight 1.000 ! spec=1H N...0ms), no=513, id=498, vol=2.194000e+00
    or (segid "   A" and resid    1 and name  HB1) (segid "   A" and resid    1 and name  HG1)
assign (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid    1 and name  HB2) 3.131 1.225 1.225 weight 1.000 ! spec=1H N...0ms), no=516, id=501, vol=2.851000e+00
    or (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid    1 and name  HB1)
assign (segid "   A" and resid    4 and name  HA1) (segid "   A" and resid    5 and name  HB2) 3.551 1.576 1.576 weight 1.000 ! spec=1H N...0ms), no=517, id=502, vol=3.968000e+00
    or (segid "   A" and resid    4 and name  HA1) (segid "   A" and resid    5 and name  HB1)
assign (segid "   A" and resid    2 and name   HN) (segid "   A" and resid    1 and name  HE2) 4.441 2.466 2.466 weight 1.000 ! spec=1H N...0ms), no=521, id=506, vol=9.210000e+00
    or (segid "   A" and resid    2 and name   HN) (segid "   A" and resid    1 and name  HE1)
    or (segid "   A" and resid    2 and name   HN) (segid "   A" and resid    1 and name  HE3)
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   12 and name  HB1) 3.247 1.318 1.318 weight 1.000 ! spec=1H N...0ms), no=523, id=508, vol=8.631000e+00
assign (segid "   A" and resid   12 and name  HD1) (segid "   A" and resid   17 and name  HG1) 3.009 1.132 1.132 weight 1.000 ! spec=1H N...0ms), no=524, id=509, vol=6.892000e+00
    or (segid "   A" and resid   12 and name  HD2) (segid "   A" and resid   17 and name  HG1)
assign (segid "   A" and resid   17 and name  HG1) (segid "   A" and resid   12 and name  HE1) 2.893 1.047 1.047 weight 1.000 ! spec=1H N...0ms), no=526, id=511, vol=6.817000e+00
    or (segid "   A" and resid   17 and name  HG1) (segid "   A" and resid   12 and name  HE2)
assign (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   16 and name   HA) 3.735 1.744 1.744 weight 1.000 ! spec=1H N...0ms), no=529, id=514, vol=6.815000e+00
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   16 and name   HA)
assign (segid "   A" and resid    3 and name   HN) (segid "   A" and resid   20 and name   HN) 2.635 0.868 0.868 weight 1.000 ! spec=1H N...0ms), no=530, id=515, vol=8.829000e+00
assign (segid "   A" and resid    4 and name   HN) (segid "   A" and resid    7 and name  HB2) 3.009 1.132 1.132 weight 1.000 ! spec=1H N...0ms), no=539, id=524, vol=3.658000e+00
    or (segid "   A" and resid    4 and name   HN) (segid "   A" and resid    7 and name  HB1)
assign (segid "   A" and resid   17 and name  HG2) (segid "   A" and resid   12 and name  HD1) 3.411 1.455 1.455 weight 1.000 ! spec=1H N...0ms), no=541, id=526, vol=1.759000e+00
    or (segid "   A" and resid   17 and name  HG2) (segid "   A" and resid   12 and name  HD2)
assign (segid "   A" and resid   12 and name  HE1) (segid "   A" and resid   17 and name  HG2) 3.118 1.215 1.215 weight 1.000 ! spec=1H N...0ms), no=542, id=527, vol=1.763000e+00
    or (segid "   A" and resid   12 and name  HE2) (segid "   A" and resid   17 and name  HG2)
assign (segid "   A" and resid   11 and name  HD2) (segid "   A" and resid   11 and name  HE2) 2.418 0.731 0.731 weight 1.000 ! spec=1H N...0ms), no=547, id=531, vol=2.933000e+00
    or (segid "   A" and resid   11 and name  HD1) (segid "   A" and resid   11 and name  HE2)
assign (segid "   A" and resid   11 and name  HE1) (segid "   A" and resid   11 and name  HD2) 2.475 0.765 0.765 weight 1.000 ! spec=1H N...0ms), no=549, id=533, vol=1.649000e+00
    or (segid "   A" and resid   11 and name  HE1) (segid "   A" and resid   11 and name  HD1)
assign (segid "   A" and resid   10 and name  HD1) (segid "   A" and resid   10 and name  HD2) 1.640 0.336 0.336 weight 1.000 ! spec=1H N...0ms), no=550, id=534, vol=3.851000e+00
assign (segid "   A" and resid   20 and name  HB1) (segid "   A" and resid   20 and name  HB2) 1.702 0.362 0.362 weight 1.000 ! spec=1H N...0ms), no=552, id=536, vol=3.265000e+00
assign (segid "   A" and resid   10 and name  HG2) (segid "   A" and resid   10 and name  HB1) 2.473 0.764 0.764 weight 1.000 ! spec=1H N...0ms), no=554, id=538, vol=2.204000e+00
assign (segid "   A" and resid   19 and name  HB1) (segid "   A" and resid    1 and name  HB2) 3.026 1.145 1.145 weight 1.000 ! spec=1H N...0ms), no=556, id=540, vol=2.198000e+00
    or (segid "   A" and resid   19 and name  HB1) (segid "   A" and resid    1 and name  HB1)
assign (segid "   A" and resid    1 and name   HA) (segid "   A" and resid    1 and name  HE2) 3.718 1.728 1.728 weight 1.000 ! spec=1H N...0ms), no=557, id=541, vol=4.156000e+00
    or (segid "   A" and resid    1 and name   HA) (segid "   A" and resid    1 and name  HE1)
    or (segid "   A" and resid    1 and name   HA) (segid "   A" and resid    1 and name  HE3)
assign (segid "   A" and resid    1 and name  HB2) (segid "   A" and resid   19 and name   HA) 2.530 0.800 0.800 weight 1.000 ! spec=1H N...0ms), no=558, id=542, vol=2.198000e+00
    or (segid "   A" and resid    1 and name  HB1) (segid "   A" and resid   19 and name   HA)
assign (segid "   A" and resid    1 and name  HG2) (segid "   A" and resid   19 and name   HA) 3.526 1.554 1.554 weight 1.000 ! spec=1H N...0ms), no=559, id=543, vol=2.467000e+00
assign (segid "   A" and resid    1 and name  HG1) (segid "   A" and resid   19 and name   HA) 3.526 1.554 1.554 weight 1.000 ! spec=1H N...0ms), no=560, id=544, vol=2.634000e+00
assign (segid "   A" and resid   10 and name  HG2) (segid "   A" and resid   20 and name   HA) 3.465 1.500 1.500 weight 1.000 ! spec=1H N...0ms), no=561, id=545, vol=2.199000e+00
assign (segid "   A" and resid    2 and name  HB1) (segid "   A" and resid    2 and name   HA) 2.388 0.713 0.713 weight 1.000 ! spec=1H N...0ms), no=562, id=546, vol=3.241000e+00
assign (segid "   A" and resid    3 and name   HN) (segid "   A" and resid   20 and name   HA) 3.811 1.815 1.815 weight 1.000 ! spec=1H N...0ms), no=563, id=547, vol=8.833000e+00
assign (segid "   A" and resid    4 and name   HN) (segid "   A" and resid    5 and name  HB2) 4.133 2.135 2.135 weight 1.000 ! spec=1H N...0ms), no=565, id=549, vol=8.663000e+00
    or (segid "   A" and resid    4 and name   HN) (segid "   A" and resid    5 and name  HB1)
assign (segid "   A" and resid    5 and name   HN) (segid "   A" and resid   22 and name  HB2) 3.913 1.914 1.914 weight 1.000 ! spec=1H N...0ms), no=567, id=551, vol=3.184000e+00
assign (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    5 and name  HG2) 4.029 2.029 2.029 weight 1.000 ! spec=1H N...0ms), no=569, id=553, vol=7.553000e+00
    or (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    5 and name  HG1)
assign (segid "   A" and resid   11 and name  HE1) (segid "   A" and resid   11 and name  HG2) 3.354 1.406 1.406 weight 1.000 ! spec=1H N...0ms), no=574, id=558, vol=2.978000e+00
assign (segid "   A" and resid    6 and name   HN) (segid "   A" and resid    7 and name  HB2) 3.372 1.422 1.422 weight 1.000 ! spec=1H N...0ms), no=577, id=561, vol=3.661000e+00
    or (segid "   A" and resid    6 and name   HN) (segid "   A" and resid    7 and name  HB1)
assign (segid "   A" and resid   14 and name  HB2) (segid "   A" and resid   14 and name  HD2) 2.384 0.710 0.710 weight 1.000 ! spec=1H N...0ms), no=584, id=568, vol=2.934000e+00
    or (segid "   A" and resid   14 and name  HB2) (segid "   A" and resid   14 and name  HD1)
assign (segid "   A" and resid   10 and name  HG2) (segid "   A" and resid   10 and name   HA) 3.314 1.373 1.373 weight 1.000 ! spec=1H N...0ms), no=585, id=569, vol=2.202000e+00
assign (segid "   A" and resid   10 and name  HG1) (segid "   A" and resid   10 and name   HA) 3.313 1.372 1.372 weight 1.000 ! spec=1H N...0ms), no=586, id=570, vol=1.994000e+00
assign (segid "   A" and resid   10 and name  HB2) (segid "   A" and resid   10 and name   HA) 2.382 0.709 0.709 weight 1.000 ! spec=1H N...0ms), no=587, id=571, vol=2.095000e+00
assign (segid "   A" and resid   11 and name  HG1) (segid "   A" and resid   10 and name   HA) 3.975 1.975 1.975 weight 1.000 ! spec=1H N...0ms), no=588, id=572, vol=1.462000e+00
assign (segid "   A" and resid   14 and name  HB1) (segid "   A" and resid   16 and name   HN) 3.044 1.158 1.158 weight 1.000 ! spec=1H N...0ms), no=593, id=577, vol=8.180000e+00
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   18 and name HG22) 4.343 2.358 2.358 weight 1.000 ! spec=1H N...0ms), no=595, id=579, vol=8.174000e+00
    or (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   18 and name HG23)
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   18 and name HD12) 4.700 2.761 2.761 weight 1.000 ! spec=1H N...0ms), no=596, id=580, vol=8.185000e+00
    or (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   18 and name HD11)
    or (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   18 and name HD13)
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   12 and name  HB1) 3.149 1.239 1.239 weight 1.000 ! spec=1H N...0ms), no=597, id=581, vol=2.869000e+00
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   12 and name  HB2) 3.197 1.277 1.277 weight 1.000 ! spec=1H N...0ms), no=599, id=583, vol=2.817000e+00
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   14 and name  HB2) 2.933 1.075 1.075 weight 1.000 ! spec=1H N...0ms), no=600, id=584, vol=1.605000e+00
assign (segid "   A" and resid   17 and name HE21) (segid "   A" and resid   17 and name  HB1) 3.449 1.487 1.487 weight 1.000 ! spec=1H N...0ms), no=602, id=586, vol=2.004000e+00
assign (segid "   A" and resid   17 and name HE21) (segid "   A" and resid   10 and name  HB2) 3.359 1.411 1.411 weight 1.000 ! spec=1H N...0ms), no=603, id=587, vol=2.088000e+00
assign (segid "   A" and resid   17 and name HE22) (segid "   A" and resid   17 and name  HG2) 3.809 1.814 1.814 weight 1.000 ! spec=1H N...0ms), no=607, id=591, vol=1.768000e+00
assign (segid "   A" and resid   17 and name HE22) (segid "   A" and resid   10 and name  HG2) 3.858 1.860 1.860 weight 1.000 ! spec=1H N...0ms), no=608, id=592, vol=2.212000e+00
assign (segid "   A" and resid   17 and name HE21) (segid "   A" and resid   20 and name   HA) 3.869 1.871 1.871 weight 1.000 ! spec=1H N...0ms), no=610, id=594, vol=6.913000e+00
assign (segid "   A" and resid   17 and name HE21) (segid "   A" and resid   10 and name  HB1) 3.732 1.741 1.741 weight 1.000 ! spec=1H N...0ms), no=611, id=595, vol=6.930000e+00
assign (segid "   A" and resid   18 and name   HA) (segid "   A" and resid   19 and name   HA) 3.837 1.841 1.841 weight 1.000 ! spec=1H N...0ms), no=612, id=596, vol=4.209000e+00
assign (segid "   A" and resid   18 and name   HA) (segid "   A" and resid   12 and name   HA) 4.034 2.034 2.034 weight 1.000 ! spec=1H N...0ms), no=613, id=597, vol=4.206000e+00
assign (segid "   A" and resid   18 and name HG12) (segid "   A" and resid   17 and name   HA) 3.897 1.898 1.898 weight 1.000 ! spec=1H N...0ms), no=614, id=598, vol=9.740000e-01
assign (segid "   A" and resid   11 and name  HB1) (segid "   A" and resid   18 and name HG12) 3.118 1.215 1.215 weight 1.000 ! spec=1H N...0ms), no=616, id=599, vol=1.855000e+00
assign (segid "   A" and resid   11 and name  HB1) (segid "   A" and resid   18 and name HD12) 2.933 1.075 1.075 weight 1.000 ! spec=1H N...0ms), no=617, id=600, vol=1.868000e+00
    or (segid "   A" and resid   11 and name  HB1) (segid "   A" and resid   18 and name HD11)
    or (segid "   A" and resid   11 and name  HB1) (segid "   A" and resid   18 and name HD13)
assign (segid "   A" and resid   13 and name  HD1) (segid "   A" and resid   14 and name   HA) 3.852 1.855 1.855 weight 1.000 ! spec=1H N...0ms), no=621, id=603, vol=7.323000e+00
    or (segid "   A" and resid   13 and name  HD2) (segid "   A" and resid   14 and name   HA)
assign (segid "   A" and resid   21 and name  HB2) (segid "   A" and resid   21 and name  HB1) 1.687 0.356 0.356 weight 1.000 ! spec=1H N...0ms), no=622, id=604, vol=2.801000e+00
assign (segid "   A" and resid   21 and name  HB1) (segid "   A" and resid   21 and name   HA) 2.619 0.858 0.858 weight 1.000 ! spec=1H N...0ms), no=624, id=605, vol=3.318000e+00
assign (segid "   A" and resid   22 and name  HB1) (segid "   A" and resid   22 and name  HB2) 1.587 0.315 0.315 weight 1.000 ! spec=1H N...0ms), no=625, id=606, vol=3.626000e+00
assign (segid "   A" and resid   20 and name  HB2) (segid "   A" and resid   10 and name   HA) 3.848 1.851 1.851 weight 1.000 ! spec=1H N...0ms), no=628, id=609, vol=3.260000e+00
assign (segid "   A" and resid   20 and name  HB2) (segid "   A" and resid   10 and name  HB2) 4.050 2.050 2.050 weight 1.000 ! spec=1H N...0ms), no=629, id=610, vol=3.245000e+00
assign (segid "   A" and resid   10 and name  HG2) (segid "   A" and resid   20 and name  HB2) 3.992 1.992 1.992 weight 1.000 ! spec=1H N...0ms), no=630, id=611, vol=2.204000e+00
assign (segid "   A" and resid   20 and name  HB2) (segid "   A" and resid   17 and name HE22) 3.002 1.127 1.127 weight 1.000 ! spec=1H N...0ms), no=633, id=612, vol=7.238000e+00
assign (segid "   A" and resid   21 and name  HB2) (segid "   A" and resid   20 and name  HB1) 3.860 1.862 1.862 weight 1.000 ! spec=1H N...0ms), no=634, id=613, vol=2.801000e+00
assign (segid "   A" and resid   20 and name  HB1) (segid "   A" and resid   10 and name  HB1) 3.411 1.455 1.455 weight 1.000 ! spec=1H N...0ms), no=635, id=614, vol=3.511000e+00
assign (segid "   A" and resid    9 and name  HB2) (segid "   A" and resid   21 and name  HB1) 3.457 1.494 1.494 weight 1.000 ! spec=1H N...0ms), no=637, id=616, vol=3.315000e+00
assign (segid "   A" and resid   19 and name  HB1) (segid "   A" and resid    1 and name  HG2) 3.105 1.205 1.205 weight 1.000 ! spec=1H N...0ms), no=640, id=619, vol=3.195000e+00
assign (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid    1 and name  HG2) 3.537 1.564 1.564 weight 1.000 ! spec=1H N...0ms), no=641, id=620, vol=2.844000e+00
assign (segid "   A" and resid   19 and name  HB1) (segid "   A" and resid    1 and name  HE2) 3.679 1.692 1.692 weight 1.000 ! spec=1H N...0ms), no=642, id=621, vol=3.198000e+00
    or (segid "   A" and resid   19 and name  HB1) (segid "   A" and resid    1 and name  HE1)
    or (segid "   A" and resid   19 and name  HB1) (segid "   A" and resid    1 and name  HE3)
assign (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   18 and name   HB) 3.905 1.906 1.906 weight 1.000 ! spec=1H N...0ms), no=644, id=623, vol=7.727000e+00
assign (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   12 and name  HB2) 2.930 1.073 1.073 weight 1.000 ! spec=1H N...0ms), no=655, id=633, vol=9.057000e+00
assign (segid "   A" and resid   18 and name HG12) (segid "   A" and resid   11 and name  HB2) 3.384 1.432 1.432 weight 1.000 ! spec=1H N...0ms), no=657, id=635, vol=9.750000e-01
assign (segid "   A" and resid    9 and name  HB2) (segid "   A" and resid   10 and name  HD2) 4.136 2.138 2.138 weight 1.000 ! spec=1H N...0ms), no=662, id=639, vol=2.516000e+00
assign (segid "   A" and resid    9 and name  HB1) (segid "   A" and resid   11 and name   HN) 4.780 2.856 2.856 weight 1.000 ! spec=1H N...0ms), no=664, id=640, vol=3.095000e+00
assign (segid "   A" and resid    6 and name   HN) (segid "   A" and resid    7 and name   HA) 4.201 2.206 2.206 weight 1.000 ! spec=1H N...0ms), no=665, id=641, vol=9.060000e+00
assign (segid "   A" and resid    6 and name  HA1) (segid "   A" and resid    5 and name  HG2) 3.957 1.957 1.957 weight 1.000 ! spec=1H N...0ms), no=666, id=642, vol=3.773000e+00
    or (segid "   A" and resid    6 and name  HA1) (segid "   A" and resid    5 and name  HG1)
assign (segid "   A" and resid    4 and name  HA1) (segid "   A" and resid    3 and name   HA) 3.328 1.384 1.384 weight 1.000 ! spec=1H N...0ms), no=669, id=645, vol=3.974000e+00
assign (segid "   A" and resid    4 and name  HA2) (segid "   A" and resid    2 and name  HB1) 4.882 2.979 2.979 weight 1.000 ! spec=1H N...0ms), no=672, id=648, vol=3.895000e+00
assign (segid "   A" and resid    4 and name  HA1) (segid "   A" and resid    2 and name  HB1) 4.066 2.067 2.067 weight 1.000 ! spec=1H N...0ms), no=673, id=649, vol=3.966000e+00
assign (segid "   A" and resid    3 and name  HB2) (segid "   A" and resid    4 and name  HA1) 4.258 2.267 2.267 weight 1.000 ! spec=1H N...0ms), no=677, id=653, vol=2.851000e+00
assign (segid "   A" and resid    4 and name   HN) (segid "   A" and resid    2 and name  HB1) 2.901 1.052 1.052 weight 1.000 ! spec=1H N...0ms), no=681, id=655, vol=3.231000e+00
assign (segid "   A" and resid    2 and name  HB1) (segid "   A" and resid    1 and name   HA) 4.735 2.802 2.802 weight 1.000 ! spec=1H N...0ms), no=688, id=660, vol=3.231000e+00
assign (segid "   A" and resid   23 and name  HN1) (segid "   A" and resid   22 and name   HA) 2.986 1.115 1.115 weight 1.000 ! spec=1H N...0ms), no=689, id=661, vol=7.246000e+00
assign (segid "   A" and resid   23 and name  HN2) (segid "   A" and resid   22 and name  HB1) 2.738 0.937 0.937 weight 1.000 ! spec=1H N...0ms), no=690, id=662, vol=7.701000e+00
assign (segid "   A" and resid   23 and name  HN1) (segid "   A" and resid   22 and name  HB1) 3.081 1.187 1.187 weight 1.000 ! spec=1H N...0ms), no=691, id=663, vol=7.246000e+00
assign (segid "   A" and resid   23 and name  HN2) (segid "   A" and resid   21 and name  HB1) 3.684 1.697 1.697 weight 1.000 ! spec=1H N...0ms), no=692, id=664, vol=7.701000e+00
assign (segid "   A" and resid   23 and name  HN1) (segid "   A" and resid   21 and name  HB1) 3.733 1.742 1.742 weight 1.000 ! spec=1H N...0ms), no=693, id=665, vol=7.248000e+00
assign (segid "   A" and resid   23 and name  HN2) (segid "   A" and resid   22 and name  HB2) 3.365 1.415 1.415 weight 1.000 ! spec=1H N...0ms), no=694, id=666, vol=7.701000e+00
assign (segid "   A" and resid   23 and name  HN2) (segid "   A" and resid   21 and name  HB2) 4.133 2.135 2.135 weight 1.000 ! spec=1H N...0ms), no=696, id=667, vol=7.700000e+00
assign (segid "   A" and resid   23 and name  HN1) (segid "   A" and resid   21 and name  HB2) 4.045 2.045 2.045 weight 1.000 ! spec=1H N...0ms), no=697, id=668, vol=7.243000e+00
assign (segid "   A" and resid   23 and name  HN1) (segid "   A" and resid   22 and name   HN) 3.579 1.601 1.601 weight 1.000 ! spec=1H N...0ms), no=698, id=669, vol=7.247000e+00
assign (segid "   A" and resid   23 and name  HN2) (segid "   A" and resid   22 and name   HN) 3.349 1.402 1.402 weight 1.000 ! spec=1H N...0ms), no=699, id=670, vol=7.702000e+00
assign (segid "   A" and resid   19 and name   HN) (segid "   A" and resid   17 and name   HA) 4.208 2.213 2.213 weight 1.000 ! spec=1H N...0ms), no=716, id=685, vol=7.623000e+00
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   13 and name  HB1) 3.575 1.597 1.597 weight 1.000 ! spec=1H N...0ms), no=718, id=687, vol=8.184000e+00
assign (segid "   A" and resid    6 and name  HA1) (segid "   A" and resid    6 and name   HN) 2.171 0.589 0.589 weight 1.000 ! spec=1H N...0ms), no=719, id=688, vol=9.058000e+00
assign (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    4 and name  HA1) 4.004 2.004 2.004 weight 1.000 ! spec=1H N...0ms), no=725, id=693, vol=7.555000e+00
assign (segid "   A" and resid   22 and name  HB2) (segid "   A" and resid    7 and name   HN) 4.077 2.078 2.078 weight 1.000 ! spec=1H N...0ms), no=727, id=695, vol=7.555000e+00
assign (segid "   A" and resid   19 and name   HN) (segid "   A" and resid   18 and name HG12) 3.952 1.953 1.953 weight 1.000 ! spec=1H N...0ms), no=728, id=696, vol=9.710000e-01
assign (segid "   A" and resid   13 and name  HE1) (segid "   A" and resid   18 and name HG22) 4.117 2.119 2.119 weight 1.000 ! spec=1H N...0ms), no=730, id=698, vol=7.388000e+00
    or (segid "   A" and resid   13 and name  HE1) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   13 and name  HE1) (segid "   A" and resid   18 and name HG23)
    or (segid "   A" and resid   13 and name  HE2) (segid "   A" and resid   18 and name HG22)
    or (segid "   A" and resid   13 and name  HE2) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   13 and name  HE2) (segid "   A" and resid   18 and name HG23)
assign (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   18 and name HG12) 4.330 2.344 2.344 weight 1.000 ! spec=1H N...0ms), no=731, id=699, vol=7.735000e+00
assign (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   18 and name HG22) 4.540 2.576 2.576 weight 1.000 ! spec=1H N...0ms), no=732, id=700, vol=7.737000e+00
    or (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   18 and name HG21)
    or (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   18 and name HG23)
# Restraints file 4: D_1000244946_mr_P1.cns.V1
! Phi/Psi Angles From 'Strong' TALOS-N Predictions: 
!    error margins are set to conservative default values of double the 
!    standard deviation observed in TALOS-N capped at a minimum of +/-20 degree.
assign (resid    1 and name C    ) (resid    2 and name N    )
       (resid    2 and name CA   ) (resid    2 and name C    )    1.0  -70.1   20.0 2
assign (resid    2 and name N    ) (resid    2 and name CA   )
       (resid    2 and name C    ) (resid    3 and name N    )    1.0  142.4   23.3 2
assign (resid    4 and name C    ) (resid    5 and name N    )
       (resid    5 and name CA   ) (resid    5 and name C    )    1.0  -58.9   20.0 2
assign (resid    5 and name N    ) (resid    5 and name CA   )
       (resid    5 and name C    ) (resid    6 and name N    )    1.0  131.6   20.0 2
assign (resid    5 and name C    ) (resid    6 and name N    )
       (resid    6 and name CA   ) (resid    6 and name C    )    1.0   86.0   20.0 2
assign (resid    6 and name N    ) (resid    6 and name CA   )
       (resid    6 and name C    ) (resid    7 and name N    )    1.0   -2.9   20.0 2
assign (resid    6 and name C    ) (resid    7 and name N    )
       (resid    7 and name CA   ) (resid    7 and name C    )    1.0  -85.5   42.2 2
assign (resid    7 and name N    ) (resid    7 and name CA   )
       (resid    7 and name C    ) (resid    8 and name N    )    1.0  146.0   24.5 2
assign (resid    8 and name C    ) (resid    9 and name N    )
       (resid    9 and name CA   ) (resid    9 and name C    )    1.0  -76.3   40.9 2
assign (resid    9 and name N    ) (resid    9 and name CA   )
       (resid    9 and name C    ) (resid   10 and name N    )    1.0  140.8   32.6 2
assign (resid    9 and name C    ) (resid   10 and name N    )
       (resid   10 and name CA   ) (resid   10 and name C    )    1.0  -69.9   20.0 2
assign (resid   10 and name N    ) (resid   10 and name CA   )
       (resid   10 and name C    ) (resid   11 and name N    )    1.0  151.4   20.0 2
assign (resid   10 and name C    ) (resid   11 and name N    )
       (resid   11 and name CA   ) (resid   11 and name C    )    1.0 -126.9   29.5 2
assign (resid   11 and name N    ) (resid   11 and name CA   )
       (resid   11 and name C    ) (resid   12 and name N    )    1.0  148.5   20.0 2
assign (resid   11 and name C    ) (resid   12 and name N    )
       (resid   12 and name CA   ) (resid   12 and name C    )    1.0 -127.4   20.0 2
assign (resid   12 and name N    ) (resid   12 and name CA   )
       (resid   12 and name C    ) (resid   13 and name N    )    1.0  142.9   20.2 2
assign (resid   12 and name C    ) (resid   13 and name N    )
       (resid   13 and name CA   ) (resid   13 and name C    )    1.0 -126.2   34.8 2
assign (resid   13 and name N    ) (resid   13 and name CA   )
       (resid   13 and name C    ) (resid   14 and name N    )    1.0  129.5   21.8 2
assign (resid   18 and name C    ) (resid   19 and name N    )
       (resid   19 and name CA   ) (resid   19 and name C    )    1.0 -114.4   58.8 2
assign (resid   19 and name N    ) (resid   19 and name CA   )
       (resid   19 and name C    ) (resid   20 and name N    )    1.0  148.9   26.7 2
assign (resid   19 and name C    ) (resid   20 and name N    )
       (resid   20 and name CA   ) (resid   20 and name C    )    1.0 -117.5   20.7 2
assign (resid   20 and name N    ) (resid   20 and name CA   )
       (resid   20 and name C    ) (resid   21 and name N    )    1.0  145.8   20.0 2
assign (resid   20 and name C    ) (resid   21 and name N    )
       (resid   21 and name CA   ) (resid   21 and name C    )    1.0 -135.7   35.0 2
assign (resid   21 and name N    ) (resid   21 and name CA   )
       (resid   21 and name C    ) (resid   22 and name N    )    1.0  157.2   35.0 2

! Phi/Psi Angles From 'Generous' TALOS-N Predictions: 
!    error margins are set to default values of triple the standard
!    deviation observed in TALOS-N capped at a minimum of +/-20 degree.
assign (resid   15 and name C    ) (resid   16 and name N   )
       (resid   16 and name CA   ) (resid   16 and name C    )    1.0  -99.9   42.6 2
assign (resid   16 and name N    ) (resid   16 and name CA   )
       (resid   16 and name C    ) (resid   17 and name N    )    1.0  137.0   32.2 2
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   MET   1           HT1      MET   1   4.356   5.873  -4.539
    2    H2   MET   1           HT2      MET   1   3.151   7.055  -4.540
    3    H3   MET   1           HT3      MET   1   2.734   5.425  -4.403
    4    HA   MET   1           HA       MET   1   4.287   6.980  -2.427
    5    HB2  MET   1           HB2      MET   1   1.945   7.658  -2.459
    6    HB3  MET   1           HB1      MET   1   1.438   5.977  -2.350
    7    HG2  MET   1           HG2      MET   1   1.277   7.164  -0.217
    8    HG3  MET   1           HG1      MET   1   2.362   5.781  -0.154
    9    HE1  MET   1           HE1      MET   1   4.062   8.177   2.370
   10    HE2  MET   1           HE2      MET   1   3.455   6.547   2.073
   11    HE3  MET   1           HE3      MET   1   2.335   7.909   2.128
   12    H    CYS   2           HN       CYS   2   5.830   5.581  -1.897
   13    HA   CYS   2           HA       CYS   2   5.127   2.834  -1.240
   14    HB2  CYS   2           HB2      CYS   2   7.753   4.281  -1.406
   15    HB3  CYS   2           HB1      CYS   2   7.602   2.658  -0.755
   16    H    CYS   3           HN       CYS   3   4.903   2.081   0.740
   17    HA   CYS   3           HA       CYS   3   5.266   3.960   2.964
   18    HB2  CYS   3           HB2      CYS   3   3.388   1.649   2.560
   19    HB3  CYS   3           HB1      CYS   3   3.611   2.425   4.121
   20    H    GLY   4           HN       GLY   4   7.331   2.068   1.809
   21    HA2  GLY   4           HA2      GLY   4   8.703   1.434   4.050
   22    HA3  GLY   4           HA1      GLY   4   7.654   0.050   3.823
   23    H    GLU   5           HN       GLU   5  10.566   1.510   2.989
   24    HA   GLU   5           HA       GLU   5  11.064   0.211   0.518
   25    HB2  GLU   5           HB2      GLU   5  13.329   0.939   0.776
   26    HB3  GLU   5           HB1      GLU   5  12.287   2.220   1.383
   27    HG2  GLU   5           HG2      GLU   5  12.696   1.410   3.679
   28    HG3  GLU   5           HG1      GLU   5  13.816   0.220   3.025
   29    H    GLY   6           HN       GLY   6  12.018  -1.701   0.064
   30    HA2  GLY   6           HA2      GLY   6  12.874  -3.814   0.378
   31    HA3  GLY   6           HA1      GLY   6  13.330  -3.332   2.005
   32    H    SER   7           HN       SER   7  10.084  -2.815   1.183
   33    HA   SER   7           HA       SER   7   9.285  -5.209   2.673
   34    HB2  SER   7           HB2      SER   7   8.203  -2.404   2.948
   35    HB3  SER   7           HB1      SER   7   7.619  -3.822   3.825
   36    HG   SER   7           HG       SER   7   9.789  -4.006   4.677
   37    H    SER   8           HN       SER   8   7.115  -5.945   2.275
   38    HA   SER   8           HA       SER   8   6.115  -5.166  -0.382
   39    HB2  SER   8           HB2      SER   8   7.104  -7.407  -0.382
   40    HB3  SER   8           HB1      SER   8   6.061  -7.882   0.955
   41    HG   SER   8           HG       SER   8   4.321  -7.150  -0.663
   42    H    CYS   9           HN       CYS   9   5.308  -3.854   1.917
   43    HA   CYS   9           HA       CYS   9   2.699  -4.939   2.639
   44    HB2  CYS   9           HB2      CYS   9   3.022  -2.786   4.214
   45    HB3  CYS   9           HB1      CYS   9   3.670  -4.377   4.610
   46    HA   PRO  10           HA       PRO  10   0.987  -1.358   0.507
   47    HB2  PRO  10           HB2      PRO  10  -1.057  -2.473  -0.711
   48    HB3  PRO  10           HB1      PRO  10   0.572  -2.640  -1.367
   49    HG2  PRO  10           HG2      PRO  10  -1.061  -4.607   0.162
   50    HG3  PRO  10           HG1      PRO  10   0.047  -4.876  -1.193
   51    HD2  PRO  10           HD2      PRO  10   0.658  -5.227   1.520
   52    HD3  PRO  10           HD1      PRO  10   1.828  -5.118   0.197
   53    H    LYS  11           HN       LYS  11  -0.717  -0.134   1.176
   54    HA   LYS  11           HA       LYS  11  -2.189  -1.244   3.463
   55    HB2  LYS  11           HB2      LYS  11  -1.453   1.611   2.806
   56    HB3  LYS  11           HB1      LYS  11  -2.543   1.158   4.102
   57    HG2  LYS  11           HG2      LYS  11  -0.739  -0.068   5.202
   58    HG3  LYS  11           HG1      LYS  11   0.351   0.375   3.890
   59    HD2  LYS  11           HD2      LYS  11   0.596   1.820   5.889
   60    HD3  LYS  11           HD1      LYS  11   0.155   2.709   4.433
   61    HE2  LYS  11           HE2      LYS  11  -2.204   2.687   5.171
   62    HE3  LYS  11           HE1      LYS  11  -1.714   1.873   6.655
   63    HZ1  LYS  11           HZ1      LYS  11  -1.959   4.220   7.025
   64    HZ2  LYS  11           HZ2      LYS  11  -0.882   4.583   5.776
   65    HZ3  LYS  11           HZ3      LYS  11  -0.326   3.806   7.171
   66    H    TYR  12           HN       TYR  12  -4.369  -1.247   3.430
   67    HA   TYR  12           HA       TYR  12  -5.658   0.102   1.159
   68    HB2  TYR  12           HB2      TYR  12  -6.270  -2.571   2.374
   69    HB3  TYR  12           HB1      TYR  12  -7.466  -1.687   1.440
   70    HD1  TYR  12           HD1      TYR  12  -7.707  -2.410  -0.695
   71    HD2  TYR  12           HD2      TYR  12  -3.841  -2.550   1.056
   72    HE1  TYR  12           HE1      TYR  12  -6.809  -3.368  -2.768
   73    HE2  TYR  12           HE2      TYR  12  -2.929  -3.517  -1.007
   74    HH   TYR  12           HH       TYR  12  -4.724  -3.607  -3.933
   75    H    PHE  13           HN       PHE  13  -7.433   1.247   1.530
   76    HA   PHE  13           HA       PHE  13  -8.350   1.495   4.314
   77    HB2  PHE  13           HB2      PHE  13  -7.476   3.561   3.170
   78    HB3  PHE  13           HB1      PHE  13  -8.789   3.417   2.014
   79    HD1  PHE  13           HD1      PHE  13 -11.100   3.781   2.720
   80    HD2  PHE  13           HD2      PHE  13  -7.821   4.382   5.352
   81    HE1  PHE  13           HE1      PHE  13 -12.550   5.087   4.217
   82    HE2  PHE  13           HE2      PHE  13  -9.259   5.683   6.860
   83    HZ   PHE  13           HZ       PHE  13 -11.631   6.038   6.296
   84    H    ARG  14           HN       ARG  14 -10.073   0.277   4.633
   85    HA   ARG  14           HA       ARG  14 -11.964  -0.935   4.302
   86    HB2  ARG  14           HB2      ARG  14 -12.378   1.079   2.095
   87    HB3  ARG  14           HB1      ARG  14 -13.548  -0.167   2.480
   88    HG2  ARG  14           HG2      ARG  14 -13.851   0.761   4.705
   89    HG3  ARG  14           HG1      ARG  14 -12.585   1.961   4.401
   90    HD2  ARG  14           HD2      ARG  14 -14.760   2.997   4.106
   91    HD3  ARG  14           HD1      ARG  14 -13.944   2.880   2.548
   92    HE   ARG  14           HE       ARG  14 -16.082   1.034   3.413
   93   HH11  ARG  14          HH11      ARG  14 -14.472   2.933   0.939
   94   HH12  ARG  14          HH12      ARG  14 -15.577   2.459  -0.312
   95   HH21  ARG  14          HH21      ARG  14 -17.533   0.425   1.770
   96   HH22  ARG  14          HH22      ARG  14 -17.319   1.037   0.159
   97    H    ASN  15           HN       ASN  15 -11.380  -0.168   0.914
   98    HA   ASN  15           HA       ASN  15 -10.193  -2.766   0.417
   99    HB2  ASN  15           HB2      ASN  15 -12.836  -1.888  -0.686
  100    HB3  ASN  15           HB1      ASN  15 -11.803  -2.960  -1.613
  101   HD21  ASN  15          HD21      ASN  15 -10.772  -4.379   0.657
  102   HD22  ASN  15          HD22      ASN  15 -12.055  -5.366   1.257
  103    H    SER  16           HN       SER  16  -9.660   0.234   0.265
  104    HA   SER  16           HA       SER  16  -8.984   0.390  -2.604
  105    HB2  SER  16           HB2      SER  16  -9.278   2.677  -0.642
  106    HB3  SER  16           HB1      SER  16  -9.117   2.795  -2.394
  107    HG   SER  16           HG       SER  16 -11.140   1.735  -2.570
  108    H    GLN  17           HN       GLN  17  -6.871   0.079  -3.008
  109    HA   GLN  17           HA       GLN  17  -4.912   0.057  -0.959
  110    HB2  GLN  17           HB2      GLN  17  -4.697  -1.198  -3.111
  111    HB3  GLN  17           HB1      GLN  17  -4.415   0.338  -3.929
  112    HG2  GLN  17           HG2      GLN  17  -2.492   0.688  -2.349
  113    HG3  GLN  17           HG1      GLN  17  -2.702  -0.979  -1.842
  114   HE21  GLN  17          HE21      GLN  17  -2.236  -2.655  -3.367
  115   HE22  GLN  17          HE22      GLN  17  -1.231  -2.339  -4.731
  116    H    ILE  18           HN       ILE  18  -4.066   1.734   0.031
  117    HA   ILE  18           HA       ILE  18  -4.275   4.360  -1.231
  118    HB   ILE  18           HB       ILE  18  -3.690   5.183   1.119
  119   HG12  ILE  18          HG12      ILE  18  -4.669   2.425   1.837
  120   HG13  ILE  18          HG11      ILE  18  -2.994   2.940   1.964
  121   HG21  ILE  18          HG21      ILE  18  -6.038   5.037   1.803
  122   HG22  ILE  18          HG22      ILE  18  -6.302   3.795   0.580
  123   HG23  ILE  18          HG23      ILE  18  -5.872   5.435   0.093
  124   HD11  ILE  18          HD11      ILE  18  -5.323   4.106   3.452
  125   HD12  ILE  18          HD12      ILE  18  -3.639   4.610   3.605
  126   HD13  ILE  18          HD13      ILE  18  -4.126   2.989   4.103
  127    H    CYS  19           HN       CYS  19  -2.001   1.991  -0.404
  128    HA   CYS  19           HA       CYS  19  -0.001   3.333  -1.845
  129    HB2  CYS  19           HB2      CYS  19   1.599   3.882  -0.229
  130    HB3  CYS  19           HB1      CYS  19   0.095   4.548   0.384
  131    H    HIS  20           HN       HIS  20   2.098   2.131  -1.661
  132    HA   HIS  20           HA       HIS  20   1.746  -0.668  -0.890
  133    HB2  HIS  20           HB2      HIS  20   2.915  -1.407  -2.906
  134    HB3  HIS  20           HB1      HIS  20   1.428  -0.573  -3.323
  135    HD1  HIS  20           HD1      HIS  20   5.006  -0.606  -4.006
  136    HD2  HIS  20           HD2      HIS  20   1.907   2.144  -4.266
  137    HE1  HIS  20           HE1      HIS  20   5.858   1.233  -5.490
  138    HE2  HIS  20           HE2      HIS  20   3.889   2.770  -5.803
  139    H    CYS  21           HN       CYS  21   3.913  -1.728  -0.676
  140    HA   CYS  21           HA       CYS  21   5.770   0.249   0.417
  141    HB2  CYS  21           HB2      CYS  21   5.289  -2.642   0.890
  142    HB3  CYS  21           HB1      CYS  21   6.912  -2.034   1.166
  143    H    CYS  22           HN       CYS  22   7.963   0.246  -0.114
  144    HA   CYS  22           HA       CYS  22   8.409  -0.382  -2.914
  145    HB2  CYS  22           HB2      CYS  22   9.347   1.601  -1.012
  146    HB3  CYS  22           HB1      CYS  22  10.664   0.875  -1.917
  147    HN1  NH2  23           HN1      NH2  23   8.445  -2.687  -2.208
  148    HN2  NH2  23           HN2      NH2  23   9.959  -3.355  -1.726
  Start of MODEL    2
    1    H1   MET   1           HT1      MET   1   2.558   7.037  -4.327
    2    H2   MET   1           HT2      MET   1   2.108   5.429  -4.075
    3    H3   MET   1           HT3      MET   1   3.714   5.809  -4.441
    4    HA   MET   1           HA       MET   1   3.920   7.032  -2.375
    5    HB2  MET   1           HB2      MET   1   1.590   7.670  -2.103
    6    HB3  MET   1           HB1      MET   1   1.124   5.984  -1.921
    7    HG2  MET   1           HG2      MET   1   1.195   7.169   0.206
    8    HG3  MET   1           HG1      MET   1   2.325   5.822   0.146
    9    HE1  MET   1           HE1      MET   1   4.224   8.302   2.439
   10    HE2  MET   1           HE2      MET   1   3.681   6.640   2.218
   11    HE3  MET   1           HE3      MET   1   2.501   7.936   2.405
   12    H    CYS   2           HN       CYS   2   5.522   5.742  -1.821
   13    HA   CYS   2           HA       CYS   2   5.025   2.942  -1.216
   14    HB2  CYS   2           HB2      CYS   2   7.517   4.576  -1.524
   15    HB3  CYS   2           HB1      CYS   2   7.553   2.978  -0.796
   16    H    CYS   3           HN       CYS   3   4.765   2.181   0.734
   17    HA   CYS   3           HA       CYS   3   5.211   3.974   3.009
   18    HB2  CYS   3           HB2      CYS   3   3.365   1.658   2.553
   19    HB3  CYS   3           HB1      CYS   3   3.707   2.242   4.176
   20    H    GLY   4           HN       GLY   4   7.299   2.198   1.692
   21    HA2  GLY   4           HA2      GLY   4   8.885   1.686   3.774
   22    HA3  GLY   4           HA1      GLY   4   7.851   0.271   3.774
   23    H    GLU   5           HN       GLU   5  10.736   1.447   2.766
   24    HA   GLU   5           HA       GLU   5  10.936   0.057   0.261
   25    HB2  GLU   5           HB2      GLU   5  13.155   0.832   0.166
   26    HB3  GLU   5           HB1      GLU   5  12.260   2.122   0.955
   27    HG2  GLU   5           HG2      GLU   5  13.061   1.378   3.121
   28    HG3  GLU   5           HG1      GLU   5  13.929   0.051   2.352
   29    H    GLY   6           HN       GLY   6  12.192  -1.798  -0.139
   30    HA2  GLY   6           HA2      GLY   6  12.999  -3.908   0.289
   31    HA3  GLY   6           HA1      GLY   6  13.457  -3.322   1.882
   32    H    SER   7           HN       SER   7  10.206  -2.880   1.075
   33    HA   SER   7           HA       SER   7   9.421  -5.197   2.689
   34    HB2  SER   7           HB2      SER   7   8.316  -2.386   2.847
   35    HB3  SER   7           HB1      SER   7   7.805  -3.761   3.831
   36    HG   SER   7           HG       SER   7  10.429  -2.657   3.789
   37    H    SER   8           HN       SER   8   7.240  -5.933   2.310
   38    HA   SER   8           HA       SER   8   6.170  -5.120  -0.312
   39    HB2  SER   8           HB2      SER   8   6.180  -7.885   0.915
   40    HB3  SER   8           HB1      SER   8   5.474  -7.460  -0.644
   41    HG   SER   8           HG       SER   8   8.013  -6.587  -0.540
   42    H    CYS   9           HN       CYS   9   5.406  -3.921   2.059
   43    HA   CYS   9           HA       CYS   9   2.840  -5.065   2.840
   44    HB2  CYS   9           HB2      CYS   9   3.189  -2.933   4.438
   45    HB3  CYS   9           HB1      CYS   9   3.884  -4.517   4.778
   46    HA   PRO  10           HA       PRO  10   1.018  -1.474   0.791
   47    HB2  PRO  10           HB2      PRO  10  -1.069  -2.586  -0.348
   48    HB3  PRO  10           HB1      PRO  10   0.540  -2.780  -1.049
   49    HG2  PRO  10           HG2      PRO  10  -1.064  -4.704   0.568
   50    HG3  PRO  10           HG1      PRO  10  -0.013  -5.009  -0.824
   51    HD2  PRO  10           HD2      PRO  10   0.697  -5.323   1.873
   52    HD3  PRO  10           HD1      PRO  10   1.817  -5.252   0.503
   53    H    LYS  11           HN       LYS  11  -0.804  -0.292   1.356
   54    HA   LYS  11           HA       LYS  11  -2.299  -1.374   3.651
   55    HB2  LYS  11           HB2      LYS  11  -1.485   1.505   3.179
   56    HB3  LYS  11           HB1      LYS  11  -2.440   0.922   4.530
   57    HG2  LYS  11           HG2      LYS  11  -0.506  -0.460   5.243
   58    HG3  LYS  11           HG1      LYS  11   0.432   0.263   3.942
   59    HD2  LYS  11           HD2      LYS  11   0.913   1.401   6.022
   60    HD3  LYS  11           HD1      LYS  11   0.064   2.490   4.926
   61    HE2  LYS  11           HE2      LYS  11  -2.036   2.040   6.119
   62    HE3  LYS  11           HE1      LYS  11  -1.179   0.956   7.212
   63    HZ1  LYS  11           HZ1      LYS  11  -1.510   3.158   8.165
   64    HZ2  LYS  11           HZ2      LYS  11  -0.623   3.852   6.909
   65    HZ3  LYS  11           HZ3      LYS  11   0.133   2.801   7.993
   66    H    TYR  12           HN       TYR  12  -4.491  -1.131   3.592
   67    HA   TYR  12           HA       TYR  12  -5.573   0.204   1.208
   68    HB2  TYR  12           HB2      TYR  12  -6.331  -2.428   2.416
   69    HB3  TYR  12           HB1      TYR  12  -7.459  -1.526   1.417
   70    HD1  TYR  12           HD1      TYR  12  -3.892  -2.657   1.284
   71    HD2  TYR  12           HD2      TYR  12  -7.562  -2.087  -0.776
   72    HE1  TYR  12           HE1      TYR  12  -2.910  -3.673  -0.723
   73    HE2  TYR  12           HE2      TYR  12  -6.591  -3.089  -2.795
   74    HH   TYR  12           HH       TYR  12  -4.358  -3.453  -3.782
   75    H    PHE  13           HN       PHE  13  -7.489   1.250   1.389
   76    HA   PHE  13           HA       PHE  13  -8.541   1.616   4.115
   77    HB2  PHE  13           HB2      PHE  13  -7.600   3.646   2.932
   78    HB3  PHE  13           HB1      PHE  13  -8.884   3.468   1.746
   79    HD1  PHE  13           HD1      PHE  13 -11.250   3.750   2.463
   80    HD2  PHE  13           HD2      PHE  13  -7.965   4.635   5.010
   81    HE1  PHE  13           HE1      PHE  13 -12.723   5.115   3.880
   82    HE2  PHE  13           HE2      PHE  13  -9.426   5.996   6.437
   83    HZ   PHE  13           HZ       PHE  13 -11.813   6.243   5.876
   84    H    ARG  14           HN       ARG  14 -10.207   0.312   4.330
   85    HA   ARG  14           HA       ARG  14 -12.126  -0.822   3.978
   86    HB2  ARG  14           HB2      ARG  14 -12.405   1.401   2.047
   87    HB3  ARG  14           HB1      ARG  14 -13.449   0.011   1.815
   88    HG2  ARG  14           HG2      ARG  14 -14.518   1.807   3.135
   89    HG3  ARG  14           HG1      ARG  14 -14.391   0.288   4.029
   90    HD2  ARG  14           HD2      ARG  14 -12.386   2.526   4.305
   91    HD3  ARG  14           HD1      ARG  14 -13.835   2.428   5.299
   92    HE   ARG  14           HE       ARG  14 -12.430  -0.008   5.476
   93   HH11  ARG  14          HH11      ARG  14 -12.191   3.334   6.504
   94   HH12  ARG  14          HH12      ARG  14 -11.192   2.969   7.876
   95   HH21  ARG  14          HH21      ARG  14 -11.120  -0.485   7.272
   96   HH22  ARG  14          HH22      ARG  14 -10.586   0.797   8.314
   97    H    ASN  15           HN       ASN  15 -11.218  -0.105   0.638
   98    HA   ASN  15           HA       ASN  15 -10.129  -2.741   0.265
   99    HB2  ASN  15           HB2      ASN  15 -12.613  -3.008   0.012
  100    HB3  ASN  15           HB1      ASN  15 -12.531  -1.910  -1.352
  101   HD21  ASN  15          HD21      ASN  15 -10.039  -4.238  -0.674
  102   HD22  ASN  15          HD22      ASN  15 -10.357  -5.261  -2.028
  103    H    SER  16           HN       SER  16  -9.614   0.279  -0.030
  104    HA   SER  16           HA       SER  16  -8.717   0.211  -2.841
  105    HB2  SER  16           HB2      SER  16 -10.436   1.993  -2.051
  106    HB3  SER  16           HB1      SER  16  -9.061   2.738  -1.237
  107    HG   SER  16           HG       SER  16  -9.757   2.961  -3.777
  108    H    GLN  17           HN       GLN  17  -6.563   0.200  -3.150
  109    HA   GLN  17           HA       GLN  17  -4.827   0.090  -0.888
  110    HB2  GLN  17           HB2      GLN  17  -4.451  -1.144  -3.046
  111    HB3  GLN  17           HB1      GLN  17  -4.002   0.395  -3.776
  112    HG2  GLN  17           HG2      GLN  17  -2.270   0.594  -1.952
  113    HG3  GLN  17           HG1      GLN  17  -2.607  -1.085  -1.569
  114   HE21  GLN  17          HE21      GLN  17  -2.096  -2.697  -3.170
  115   HE22  GLN  17          HE22      GLN  17  -0.922  -2.363  -4.386
  116    H    ILE  18           HN       ILE  18  -4.136   1.789   0.206
  117    HA   ILE  18           HA       ILE  18  -4.216   4.410  -1.046
  118    HB   ILE  18           HB       ILE  18  -3.620   5.195   1.317
  119   HG12  ILE  18          HG12      ILE  18  -4.646   2.447   2.006
  120   HG13  ILE  18          HG11      ILE  18  -2.963   2.934   2.142
  121   HG21  ILE  18          HG21      ILE  18  -5.797   5.492   0.283
  122   HG22  ILE  18          HG22      ILE  18  -5.967   5.099   1.992
  123   HG23  ILE  18          HG23      ILE  18  -6.257   3.860   0.770
  124   HD11  ILE  18          HD11      ILE  18  -3.595   4.610   3.788
  125   HD12  ILE  18          HD12      ILE  18  -4.096   2.992   4.278
  126   HD13  ILE  18          HD13      ILE  18  -5.283   4.122   3.628
  127    H    CYS  19           HN       CYS  19  -1.962   2.022  -0.143
  128    HA   CYS  19           HA       CYS  19   0.090   3.321  -1.561
  129    HB2  CYS  19           HB2      CYS  19   1.650   3.855   0.115
  130    HB3  CYS  19           HB1      CYS  19   0.138   4.593   0.621
  131    H    HIS  20           HN       HIS  20   2.025   2.049  -1.627
  132    HA   HIS  20           HA       HIS  20   1.730  -0.664  -0.570
  133    HB2  HIS  20           HB2      HIS  20   2.885  -1.491  -2.631
  134    HB3  HIS  20           HB1      HIS  20   1.248  -0.924  -2.877
  135    HD1  HIS  20           HD1      HIS  20   1.218  -0.034  -5.165
  136    HD2  HIS  20           HD2      HIS  20   4.588   1.184  -3.078
  137    HE1  HIS  20           HE1      HIS  20   2.451   1.500  -6.724
  138    HE2  HIS  20           HE2      HIS  20   4.595   2.045  -5.520
  139    H    CYS  21           HN       CYS  21   3.860  -1.799  -0.466
  140    HA   CYS  21           HA       CYS  21   5.832   0.137   0.490
  141    HB2  CYS  21           HB2      CYS  21   5.284  -2.736   1.019
  142    HB3  CYS  21           HB1      CYS  21   6.927  -2.164   1.231
  143    H    CYS  22           HN       CYS  22   7.489   0.634  -0.633
  144    HA   CYS  22           HA       CYS  22   8.008  -0.095  -3.234
  145    HB2  CYS  22           HB2      CYS  22   9.272   1.511  -1.165
  146    HB3  CYS  22           HB1      CYS  22  10.439   0.788  -2.260
  147    HN1  NH2  23           HN1      NH2  23   9.599  -1.211  -0.293
  148    HN2  NH2  23           HN2      NH2  23  10.360  -2.580  -1.013
  Start of MODEL    3
    1    H1   MET   1           HT1      MET   1   3.851   5.674  -4.480
    2    H2   MET   1           HT2      MET   1   2.621   6.831  -4.447
    3    H3   MET   1           HT3      MET   1   2.263   5.209  -4.140
    4    HA   MET   1           HA       MET   1   3.957   6.957  -2.463
    5    HB2  MET   1           HB2      MET   1   1.618   7.570  -2.291
    6    HB3  MET   1           HB1      MET   1   1.160   5.888  -2.065
    7    HG2  MET   1           HG2      MET   1   1.143   7.173   0.015
    8    HG3  MET   1           HG1      MET   1   2.259   5.815   0.057
    9    HE1  MET   1           HE1      MET   1   2.318   8.111   2.198
   10    HE2  MET   1           HE2      MET   1   4.050   8.411   2.320
   11    HE3  MET   1           HE3      MET   1   3.450   6.760   2.177
   12    H    CYS   2           HN       CYS   2   5.566   5.730  -1.793
   13    HA   CYS   2           HA       CYS   2   5.121   2.927  -1.151
   14    HB2  CYS   2           HB2      CYS   2   7.608   4.602  -1.322
   15    HB3  CYS   2           HB1      CYS   2   7.605   2.948  -0.733
   16    H    CYS   3           HN       CYS   3   4.824   2.191   0.793
   17    HA   CYS   3           HA       CYS   3   5.287   3.967   3.080
   18    HB2  CYS   3           HB2      CYS   3   3.408   1.655   2.657
   19    HB3  CYS   3           HB1      CYS   3   3.692   2.369   4.240
   20    H    GLY   4           HN       GLY   4   7.301   2.128   1.739
   21    HA2  GLY   4           HA2      GLY   4   8.866   1.506   3.813
   22    HA3  GLY   4           HA1      GLY   4   7.785   0.132   3.764
   23    H    GLU   5           HN       GLU   5  10.637   1.475   2.569
   24    HA   GLU   5           HA       GLU   5  10.786  -0.151   0.206
   25    HB2  GLU   5           HB2      GLU   5  12.992   0.700  -0.084
   26    HB3  GLU   5           HB1      GLU   5  11.986   2.035   0.458
   27    HG2  GLU   5           HG2      GLU   5  12.900   1.918   2.661
   28    HG3  GLU   5           HG1      GLU   5  13.758   0.428   2.274
   29    H    GLY   6           HN       GLY   6  12.093  -1.970  -0.085
   30    HA2  GLY   6           HA2      GLY   6  13.099  -3.949   0.529
   31    HA3  GLY   6           HA1      GLY   6  13.390  -3.262   2.123
   32    H    SER   7           HN       SER   7  10.214  -2.879   1.241
   33    HA   SER   7           HA       SER   7   9.377  -5.296   2.671
   34    HB2  SER   7           HB2      SER   7   8.293  -2.493   3.002
   35    HB3  SER   7           HB1      SER   7   7.729  -3.931   3.859
   36    HG   SER   7           HG       SER   7   9.992  -4.090   4.613
   37    H    SER   8           HN       SER   8   7.176  -5.965   2.210
   38    HA   SER   8           HA       SER   8   6.183  -4.986  -0.382
   39    HB2  SER   8           HB2      SER   8   7.235  -7.222  -0.547
   40    HB3  SER   8           HB1      SER   8   6.113  -7.827   0.668
   41    HG   SER   8           HG       SER   8   4.406  -7.208  -0.824
   42    H    CYS   9           HN       CYS   9   5.393  -3.957   2.083
   43    HA   CYS   9           HA       CYS   9   2.792  -5.093   2.739
   44    HB2  CYS   9           HB2      CYS   9   3.119  -3.021   4.416
   45    HB3  CYS   9           HB1      CYS   9   3.807  -4.616   4.712
   46    HA   PRO  10           HA       PRO  10   1.062  -1.414   0.751
   47    HB2  PRO  10           HB2      PRO  10  -1.032  -2.458  -0.443
   48    HB3  PRO  10           HB1      PRO  10   0.582  -2.685  -1.121
   49    HG2  PRO  10           HG2      PRO  10  -1.090  -4.586   0.458
   50    HG3  PRO  10           HG1      PRO  10  -0.043  -4.897  -0.937
   51    HD2  PRO  10           HD2      PRO  10   0.658  -5.288   1.743
   52    HD3  PRO  10           HD1      PRO  10   1.787  -5.190   0.383
   53    H    LYS  11           HN       LYS  11  -0.791  -0.227   1.264
   54    HA   LYS  11           HA       LYS  11  -2.279  -1.280   3.578
   55    HB2  LYS  11           HB2      LYS  11  -1.430   1.571   3.019
   56    HB3  LYS  11           HB1      LYS  11  -2.491   1.086   4.329
   57    HG2  LYS  11           HG2      LYS  11  -0.696  -0.231   5.317
   58    HG3  LYS  11           HG1      LYS  11   0.365   0.214   3.985
   59    HD2  LYS  11           HD2      LYS  11   0.836   1.587   5.924
   60    HD3  LYS  11           HD1      LYS  11   0.164   2.573   4.625
   61    HE2  LYS  11           HE2      LYS  11  -0.836   3.215   6.728
   62    HE3  LYS  11           HE1      LYS  11  -2.052   2.441   5.717
   63    HZ1  LYS  11           HZ1      LYS  11  -0.570   1.155   7.945
   64    HZ2  LYS  11           HZ2      LYS  11  -1.724   0.396   6.974
   65    HZ3  LYS  11           HZ3      LYS  11  -2.181   1.665   7.991
   66    H    TYR  12           HN       TYR  12  -4.466  -1.099   3.511
   67    HA   TYR  12           HA       TYR  12  -5.599   0.239   1.155
   68    HB2  TYR  12           HB2      TYR  12  -6.281  -2.429   2.326
   69    HB3  TYR  12           HB1      TYR  12  -7.436  -1.540   1.349
   70    HD1  TYR  12           HD1      TYR  12  -3.838  -2.558   1.165
   71    HD2  TYR  12           HD2      TYR  12  -7.547  -2.106  -0.846
   72    HE1  TYR  12           HE1      TYR  12  -2.844  -3.524  -0.862
   73    HE2  TYR  12           HE2      TYR  12  -6.567  -3.059  -2.883
   74    HH   TYR  12           HH       TYR  12  -4.471  -3.444  -3.918
   75    H    PHE  13           HN       PHE  13  -7.487   1.295   1.396
   76    HA   PHE  13           HA       PHE  13  -8.518   1.591   4.136
   77    HB2  PHE  13           HB2      PHE  13  -7.601   3.654   3.006
   78    HB3  PHE  13           HB1      PHE  13  -8.875   3.492   1.807
   79    HD1  PHE  13           HD1      PHE  13 -11.212   3.854   2.434
   80    HD2  PHE  13           HD2      PHE  13  -8.026   4.479   5.174
   81    HE1  PHE  13           HE1      PHE  13 -12.719   5.153   3.879
   82    HE2  PHE  13           HE2      PHE  13  -9.520   5.776   6.629
   83    HZ   PHE  13           HZ       PHE  13 -11.877   6.116   5.987
   84    H    ARG  14           HN       ARG  14 -10.310   0.455   4.411
   85    HA   ARG  14           HA       ARG  14 -12.209  -0.730   4.016
   86    HB2  ARG  14           HB2      ARG  14 -12.363   1.142   1.660
   87    HB3  ARG  14           HB1      ARG  14 -13.562  -0.106   1.932
   88    HG2  ARG  14           HG2      ARG  14 -14.174   0.902   4.056
   89    HG3  ARG  14           HG1      ARG  14 -12.887   2.102   3.885
   90    HD2  ARG  14           HD2      ARG  14 -14.973   3.131   3.260
   91    HD3  ARG  14           HD1      ARG  14 -13.995   2.918   1.811
   92    HE   ARG  14           HE       ARG  14 -15.894   0.790   2.308
   93   HH11  ARG  14          HH11      ARG  14 -15.333   3.884   0.769
   94   HH12  ARG  14          HH12      ARG  14 -16.610   3.681  -0.388
   95   HH21  ARG  14          HH21      ARG  14 -17.583   0.523   0.792
   96   HH22  ARG  14          HH22      ARG  14 -17.892   1.773  -0.371
   97    H    ASN  15           HN       ASN  15 -11.242  -0.245   0.668
   98    HA   ASN  15           HA       ASN  15  -9.816  -2.724   0.541
   99    HB2  ASN  15           HB2      ASN  15 -12.276  -3.314   0.269
  100    HB3  ASN  15           HB1      ASN  15 -12.214  -2.432  -1.249
  101   HD21  ASN  15          HD21      ASN  15  -9.611  -4.384   0.055
  102   HD22  ASN  15          HD22      ASN  15  -9.665  -5.603  -1.168
  103    H    SER  16           HN       SER  16  -9.595   0.223   0.085
  104    HA   SER  16           HA       SER  16  -8.813   0.230  -2.760
  105    HB2  SER  16           HB2      SER  16  -9.384   2.564  -0.909
  106    HB3  SER  16           HB1      SER  16  -8.999   2.680  -2.626
  107    HG   SER  16           HG       SER  16 -10.931   1.362  -2.964
  108    H    GLN  17           HN       GLN  17  -6.669   0.188  -3.160
  109    HA   GLN  17           HA       GLN  17  -4.823   0.115  -0.997
  110    HB2  GLN  17           HB2      GLN  17  -4.488  -1.101  -3.159
  111    HB3  GLN  17           HB1      GLN  17  -4.151   0.450  -3.923
  112    HG2  GLN  17           HG2      GLN  17  -2.343   0.751  -2.189
  113    HG3  GLN  17           HG1      GLN  17  -2.574  -0.940  -1.783
  114   HE21  GLN  17          HE21      GLN  17  -1.987  -2.536  -3.346
  115   HE22  GLN  17          HE22      GLN  17  -0.910  -2.149  -4.635
  116    H    ILE  18           HN       ILE  18  -4.139   1.798   0.089
  117    HA   ILE  18           HA       ILE  18  -4.242   4.432  -1.138
  118    HB   ILE  18           HB       ILE  18  -3.665   5.197   1.241
  119   HG12  ILE  18          HG12      ILE  18  -4.699   2.438   1.874
  120   HG13  ILE  18          HG11      ILE  18  -3.024   2.933   2.063
  121   HG21  ILE  18          HG21      ILE  18  -6.295   3.868   0.634
  122   HG22  ILE  18          HG22      ILE  18  -5.825   5.506   0.177
  123   HG23  ILE  18          HG23      ILE  18  -6.026   5.088   1.877
  124   HD11  ILE  18          HD11      ILE  18  -4.265   2.930   4.160
  125   HD12  ILE  18          HD12      ILE  18  -5.372   4.131   3.497
  126   HD13  ILE  18          HD13      ILE  18  -3.672   4.536   3.742
  127    H    CYS  19           HN       CYS  19  -1.988   2.042  -0.187
  128    HA   CYS  19           HA       CYS  19   0.048   3.345  -1.635
  129    HB2  CYS  19           HB2      CYS  19   1.611   3.903   0.012
  130    HB3  CYS  19           HB1      CYS  19   0.096   4.567   0.600
  131    H    HIS  20           HN       HIS  20   2.110   2.114  -1.456
  132    HA   HIS  20           HA       HIS  20   1.702  -0.673  -0.671
  133    HB2  HIS  20           HB2      HIS  20   2.742  -1.491  -2.677
  134    HB3  HIS  20           HB1      HIS  20   1.391  -0.473  -3.135
  135    HD1  HIS  20           HD1      HIS  20   4.868  -1.053  -3.856
  136    HD2  HIS  20           HD2      HIS  20   2.330   2.227  -3.914
  137    HE1  HIS  20           HE1      HIS  20   6.031   0.677  -5.260
  138    HE2  HIS  20           HE2      HIS  20   4.355   2.544  -5.485
  139    H    CYS  21           HN       CYS  21   3.844  -1.795  -0.485
  140    HA   CYS  21           HA       CYS  21   5.781   0.123   0.570
  141    HB2  CYS  21           HB2      CYS  21   5.247  -2.767   1.016
  142    HB3  CYS  21           HB1      CYS  21   6.895  -2.206   1.236
  143    H    CYS  22           HN       CYS  22   7.641   0.506  -0.332
  144    HA   CYS  22           HA       CYS  22   7.964   0.071  -3.077
  145    HB2  CYS  22           HB2      CYS  22   9.177   1.640  -1.018
  146    HB3  CYS  22           HB1      CYS  22  10.436   0.880  -1.980
  147    HN1  NH2  23           HN1      NH2  23   9.495  -1.389  -0.292
  148    HN2  NH2  23           HN2      NH2  23  10.331  -2.622  -1.160
  Start of MODEL    4
    1    H1   MET   1           HT1      MET   1   3.565   5.535  -4.496
    2    H2   MET   1           HT2      MET   1   2.437   6.780  -4.329
    3    H3   MET   1           HT3      MET   1   2.027   5.201  -3.886
    4    HA   MET   1           HA       MET   1   4.105   6.855  -2.588
    5    HB2  MET   1           HB2      MET   1   1.840   7.680  -2.120
    6    HB3  MET   1           HB1      MET   1   1.347   6.063  -1.630
    7    HG2  MET   1           HG2      MET   1   3.044   6.158   0.172
    8    HG3  MET   1           HG1      MET   1   3.367   7.825  -0.282
    9    HE1  MET   1           HE1      MET   1   1.451   8.106   3.127
   10    HE2  MET   1           HE2      MET   1   2.917   8.534   2.246
   11    HE3  MET   1           HE3      MET   1   2.586   6.847   2.637
   12    H    CYS   2           HN       CYS   2   5.651   5.559  -1.913
   13    HA   CYS   2           HA       CYS   2   5.033   2.836  -1.111
   14    HB2  CYS   2           HB2      CYS   2   7.586   4.327  -1.571
   15    HB3  CYS   2           HB1      CYS   2   7.571   2.778  -0.742
   16    H    CYS   3           HN       CYS   3   4.733   2.220   0.876
   17    HA   CYS   3           HA       CYS   3   5.253   4.104   3.044
   18    HB2  CYS   3           HB2      CYS   3   3.472   1.709   2.754
   19    HB3  CYS   3           HB1      CYS   3   3.817   2.403   4.333
   20    H    GLY   4           HN       GLY   4   7.004   1.776   1.628
   21    HA2  GLY   4           HA2      GLY   4   8.699   1.449   3.847
   22    HA3  GLY   4           HA1      GLY   4   7.729   0.006   3.630
   23    H    GLU   5           HN       GLU   5  10.597   1.436   2.885
   24    HA   GLU   5           HA       GLU   5  11.008   0.280   0.290
   25    HB2  GLU   5           HB2      GLU   5  12.178   2.310   0.937
   26    HB3  GLU   5           HB1      GLU   5  12.930   1.476   2.287
   27    HG2  GLU   5           HG2      GLU   5  14.100   0.010   0.699
   28    HG3  GLU   5           HG1      GLU   5  13.382   0.911  -0.633
   29    H    GLY   6           HN       GLY   6  11.812  -1.672  -0.178
   30    HA2  GLY   6           HA2      GLY   6  12.839  -3.724   0.102
   31    HA3  GLY   6           HA1      GLY   6  13.326  -3.224   1.717
   32    H    SER   7           HN       SER   7  10.095  -2.668   1.271
   33    HA   SER   7           HA       SER   7   9.383  -5.150   2.664
   34    HB2  SER   7           HB2      SER   7   8.150  -2.401   2.899
   35    HB3  SER   7           HB1      SER   7   7.702  -3.826   3.843
   36    HG   SER   7           HG       SER   7  10.053  -3.784   4.456
   37    H    SER   8           HN       SER   8   7.126  -5.858   2.327
   38    HA   SER   8           HA       SER   8   6.081  -5.044  -0.300
   39    HB2  SER   8           HB2      SER   8   6.091  -7.816   0.909
   40    HB3  SER   8           HB1      SER   8   5.340  -7.381  -0.627
   41    HG   SER   8           HG       SER   8   8.099  -7.033  -0.031
   42    H    CYS   9           HN       CYS   9   5.366  -3.931   2.184
   43    HA   CYS   9           HA       CYS   9   2.777  -5.022   2.925
   44    HB2  CYS   9           HB2      CYS   9   3.105  -2.868   4.489
   45    HB3  CYS   9           HB1      CYS   9   3.817  -4.436   4.855
   46    HA   PRO  10           HA       PRO  10   0.930  -1.484   0.818
   47    HB2  PRO  10           HB2      PRO  10  -1.146  -2.638  -0.297
   48    HB3  PRO  10           HB1      PRO  10   0.467  -2.828  -0.990
   49    HG2  PRO  10           HG2      PRO  10  -1.127  -4.750   0.638
   50    HG3  PRO  10           HG1      PRO  10  -0.036  -5.059  -0.721
   51    HD2  PRO  10           HD2      PRO  10   0.596  -5.285   2.014
   52    HD3  PRO  10           HD1      PRO  10   1.743  -5.283   0.665
   53    H    LYS  11           HN       LYS  11  -0.853  -0.276   1.367
   54    HA   LYS  11           HA       LYS  11  -2.367  -1.259   3.696
   55    HB2  LYS  11           HB2      LYS  11  -1.504   1.576   3.064
   56    HB3  LYS  11           HB1      LYS  11  -2.533   1.115   4.408
   57    HG2  LYS  11           HG2      LYS  11  -0.710  -0.194   5.368
   58    HG3  LYS  11           HG1      LYS  11   0.315   0.242   4.006
   59    HD2  LYS  11           HD2      LYS  11   0.808   1.628   5.955
   60    HD3  LYS  11           HD1      LYS  11   0.173   2.596   4.626
   61    HE2  LYS  11           HE2      LYS  11  -2.046   2.567   5.692
   62    HE3  LYS  11           HE1      LYS  11  -1.381   1.635   7.032
   63    HZ1  LYS  11           HZ1      LYS  11   0.117   3.478   7.504
   64    HZ2  LYS  11           HZ2      LYS  11  -1.500   3.961   7.590
   65    HZ3  LYS  11           HZ3      LYS  11  -0.565   4.377   6.243
   66    H    TYR  12           HN       TYR  12  -4.568  -1.047   3.608
   67    HA   TYR  12           HA       TYR  12  -5.648   0.217   1.185
   68    HB2  TYR  12           HB2      TYR  12  -6.400  -2.417   2.408
   69    HB3  TYR  12           HB1      TYR  12  -7.451  -1.563   1.289
   70    HD1  TYR  12           HD1      TYR  12  -3.967  -2.871   1.563
   71    HD2  TYR  12           HD2      TYR  12  -7.252  -1.946  -0.960
   72    HE1  TYR  12           HE1      TYR  12  -2.797  -3.905  -0.324
   73    HE2  TYR  12           HE2      TYR  12  -6.089  -2.975  -2.863
   74    HH   TYR  12           HH       TYR  12  -3.309  -4.916  -2.492
   75    H    PHE  13           HN       PHE  13  -7.504   1.309   1.347
   76    HA   PHE  13           HA       PHE  13  -8.648   1.669   4.035
   77    HB2  PHE  13           HB2      PHE  13  -7.733   3.685   2.791
   78    HB3  PHE  13           HB1      PHE  13  -9.007   3.446   1.610
   79    HD1  PHE  13           HD1      PHE  13  -8.078   5.038   4.599
   80    HD2  PHE  13           HD2      PHE  13 -11.430   3.425   2.542
   81    HE1  PHE  13           HE1      PHE  13  -9.576   6.417   5.966
   82    HE2  PHE  13           HE2      PHE  13 -12.939   4.803   3.906
   83    HZ   PHE  13           HZ       PHE  13 -12.012   6.306   5.627
   84    H    ARG  14           HN       ARG  14 -10.365   0.396   4.283
   85    HA   ARG  14           HA       ARG  14 -12.155  -0.936   3.848
   86    HB2  ARG  14           HB2      ARG  14 -12.445   1.143   1.750
   87    HB3  ARG  14           HB1      ARG  14 -13.357  -0.340   1.544
   88    HG2  ARG  14           HG2      ARG  14 -14.651   1.473   2.636
   89    HG3  ARG  14           HG1      ARG  14 -14.517   0.014   3.627
   90    HD2  ARG  14           HD2      ARG  14 -12.588   2.287   3.971
   91    HD3  ARG  14           HD1      ARG  14 -14.179   2.346   4.726
   92    HE   ARG  14           HE       ARG  14 -12.535  -0.012   5.255
   93   HH11  ARG  14          HH11      ARG  14 -13.756   3.079   6.362
   94   HH12  ARG  14          HH12      ARG  14 -13.388   2.766   8.026
   95   HH21  ARG  14          HH21      ARG  14 -12.061  -0.428   7.438
   96   HH22  ARG  14          HH22      ARG  14 -12.421   0.768   8.641
   97    H    ASN  15           HN       ASN  15 -11.173  -0.313   0.522
   98    HA   ASN  15           HA       ASN  15  -9.707  -2.787   0.371
   99    HB2  ASN  15           HB2      ASN  15 -12.055  -3.450  -0.046
  100    HB3  ASN  15           HB1      ASN  15 -12.113  -2.321  -1.386
  101   HD21  ASN  15          HD21      ASN  15 -10.525  -5.217  -0.200
  102   HD22  ASN  15          HD22      ASN  15 -10.143  -5.863  -1.756
  103    H    SER  16           HN       SER  16  -9.670   0.301  -0.086
  104    HA   SER  16           HA       SER  16  -8.654   0.322  -2.841
  105    HB2  SER  16           HB2      SER  16  -9.230   2.639  -0.975
  106    HB3  SER  16           HB1      SER  16  -8.805   2.761  -2.680
  107    HG   SER  16           HG       SER  16 -10.784   2.253  -3.218
  108    H    GLN  17           HN       GLN  17  -6.501   0.246  -3.162
  109    HA   GLN  17           HA       GLN  17  -4.740   0.131  -0.927
  110    HB2  GLN  17           HB2      GLN  17  -4.422  -1.034  -3.181
  111    HB3  GLN  17           HB1      GLN  17  -3.857   0.520  -3.783
  112    HG2  GLN  17           HG2      GLN  17  -2.169   0.517  -1.947
  113    HG3  GLN  17           HG1      GLN  17  -2.651  -1.130  -1.578
  114   HE21  GLN  17          HE21      GLN  17  -2.226  -2.778  -3.176
  115   HE22  GLN  17          HE22      GLN  17  -0.964  -2.542  -4.334
  116    H    ILE  18           HN       ILE  18  -4.092   1.815   0.192
  117    HA   ILE  18           HA       ILE  18  -4.169   4.454  -1.034
  118    HB   ILE  18           HB       ILE  18  -3.710   5.216   1.368
  119   HG12  ILE  18          HG12      ILE  18  -4.730   2.439   1.946
  120   HG13  ILE  18          HG11      ILE  18  -3.074   2.961   2.212
  121   HG21  ILE  18          HG21      ILE  18  -6.091   5.078   1.904
  122   HG22  ILE  18          HG22      ILE  18  -6.292   3.857   0.647
  123   HG23  ILE  18          HG23      ILE  18  -5.825   5.500   0.214
  124   HD11  ILE  18          HD11      ILE  18  -4.353   2.948   4.261
  125   HD12  ILE  18          HD12      ILE  18  -5.524   4.058   3.547
  126   HD13  ILE  18          HD13      ILE  18  -3.868   4.589   3.836
  127    H    CYS  19           HN       CYS  19  -1.955   2.073  -0.115
  128    HA   CYS  19           HA       CYS  19   0.119   3.384  -1.476
  129    HB2  CYS  19           HB2      CYS  19   1.655   3.928   0.188
  130    HB3  CYS  19           HB1      CYS  19   0.141   4.597   0.772
  131    H    HIS  20           HN       HIS  20   2.080   2.102  -1.452
  132    HA   HIS  20           HA       HIS  20   1.707  -0.632  -0.488
  133    HB2  HIS  20           HB2      HIS  20   2.855  -1.439  -2.572
  134    HB3  HIS  20           HB1      HIS  20   1.219  -0.854  -2.799
  135    HD1  HIS  20           HD1      HIS  20   1.102   0.229  -5.004
  136    HD2  HIS  20           HD2      HIS  20   4.646   1.117  -3.028
  137    HE1  HIS  20           HE1      HIS  20   2.361   1.774  -6.535
  138    HE2  HIS  20           HE2      HIS  20   4.587   2.126  -5.410
  139    H    CYS  21           HN       CYS  21   3.795  -1.787  -0.339
  140    HA   CYS  21           HA       CYS  21   5.870   0.114   0.449
  141    HB2  CYS  21           HB2      CYS  21   5.321  -2.758   1.081
  142    HB3  CYS  21           HB1      CYS  21   6.933  -2.111   1.320
  143    H    CYS  22           HN       CYS  22   7.540   0.464  -0.739
  144    HA   CYS  22           HA       CYS  22   7.887  -0.353  -3.340
  145    HB2  CYS  22           HB2      CYS  22   9.458   1.121  -1.340
  146    HB3  CYS  22           HB1      CYS  22  10.400   0.400  -2.635
  147    HN1  NH2  23           HN1      NH2  23   9.534  -1.518  -0.455
  148    HN2  NH2  23           HN2      NH2  23  10.175  -2.942  -1.178
  Start of MODEL    5
    1    H1   MET   1           HT1      MET   1   2.489   6.657  -4.539
    2    H2   MET   1           HT2      MET   1   2.134   5.063  -4.108
    3    H3   MET   1           HT3      MET   1   3.692   5.475  -4.604
    4    HA   MET   1           HA       MET   1   4.016   6.841  -2.678
    5    HB2  MET   1           HB2      MET   1   1.673   7.544  -2.422
    6    HB3  MET   1           HB1      MET   1   1.236   5.914  -1.931
    7    HG2  MET   1           HG2      MET   1   1.394   7.299   0.002
    8    HG3  MET   1           HG1      MET   1   2.719   6.142   0.019
    9    HE1  MET   1           HE1      MET   1   3.863   7.588   1.903
   10    HE2  MET   1           HE2      MET   1   2.577   8.791   1.833
   11    HE3  MET   1           HE3      MET   1   4.262   9.297   1.732
   12    H    CYS   2           HN       CYS   2   5.590   5.599  -1.925
   13    HA   CYS   2           HA       CYS   2   5.022   2.851  -1.164
   14    HB2  CYS   2           HB2      CYS   2   7.586   4.388  -1.446
   15    HB3  CYS   2           HB1      CYS   2   7.512   2.777  -0.755
   16    H    CYS   3           HN       CYS   3   4.792   2.153   0.806
   17    HA   CYS   3           HA       CYS   3   5.200   4.027   3.029
   18    HB2  CYS   3           HB2      CYS   3   3.315   1.730   2.611
   19    HB3  CYS   3           HB1      CYS   3   3.608   2.405   4.208
   20    H    GLY   4           HN       GLY   4   7.206   2.079   1.788
   21    HA2  GLY   4           HA2      GLY   4   8.652   1.491   4.005
   22    HA3  GLY   4           HA1      GLY   4   7.611   0.097   3.802
   23    H    GLU   5           HN       GLU   5  10.550   1.415   3.052
   24    HA   GLU   5           HA       GLU   5  10.898   0.211   0.471
   25    HB2  GLU   5           HB2      GLU   5  13.175   0.975   0.606
   26    HB3  GLU   5           HB1      GLU   5  12.118   2.256   1.186
   27    HG2  GLU   5           HG2      GLU   5  12.691   1.827   3.442
   28    HG3  GLU   5           HG1      GLU   5  13.526   0.337   3.007
   29    H    GLY   6           HN       GLY   6  12.137  -1.584  -0.020
   30    HA2  GLY   6           HA2      GLY   6  13.032  -3.677   0.266
   31    HA3  GLY   6           HA1      GLY   6  13.442  -3.203   1.908
   32    H    SER   7           HN       SER   7  10.185  -2.791   1.108
   33    HA   SER   7           HA       SER   7   9.470  -5.286   2.473
   34    HB2  SER   7           HB2      SER   7   8.317  -2.531   2.948
   35    HB3  SER   7           HB1      SER   7   7.801  -4.019   3.751
   36    HG   SER   7           HG       SER   7  10.449  -2.991   3.846
   37    H    SER   8           HN       SER   8   7.143  -5.847   2.178
   38    HA   SER   8           HA       SER   8   6.134  -4.975  -0.442
   39    HB2  SER   8           HB2      SER   8   7.225  -7.245  -0.471
   40    HB3  SER   8           HB1      SER   8   5.980  -7.793   0.647
   41    HG   SER   8           HG       SER   8   4.569  -6.771  -1.183
   42    H    CYS   9           HN       CYS   9   5.409  -3.957   2.094
   43    HA   CYS   9           HA       CYS   9   2.813  -5.080   2.766
   44    HB2  CYS   9           HB2      CYS   9   3.149  -2.991   4.429
   45    HB3  CYS   9           HB1      CYS   9   3.841  -4.584   4.732
   46    HA   PRO  10           HA       PRO  10   1.034  -1.438   0.752
   47    HB2  PRO  10           HB2      PRO  10  -1.020  -2.525  -0.462
   48    HB3  PRO  10           HB1      PRO  10   0.608  -2.726  -1.113
   49    HG2  PRO  10           HG2      PRO  10  -1.060  -4.657   0.427
   50    HG3  PRO  10           HG1      PRO  10   0.044  -4.951  -0.927
   51    HD2  PRO  10           HD2      PRO  10   0.639  -5.286   1.799
   52    HD3  PRO  10           HD1      PRO  10   1.810  -5.233   0.472
   53    H    LYS  11           HN       LYS  11  -0.740  -0.221   1.326
   54    HA   LYS  11           HA       LYS  11  -2.248  -1.273   3.626
   55    HB2  LYS  11           HB2      LYS  11  -1.438   1.571   2.992
   56    HB3  LYS  11           HB1      LYS  11  -2.503   1.115   4.309
   57    HG2  LYS  11           HG2      LYS  11  -0.700  -0.144   5.356
   58    HG3  LYS  11           HG1      LYS  11   0.364   0.260   4.012
   59    HD2  LYS  11           HD2      LYS  11   0.725   1.691   6.000
   60    HD3  LYS  11           HD1      LYS  11   0.269   2.600   4.559
   61    HE2  LYS  11           HE2      LYS  11  -2.030   2.741   5.358
   62    HE3  LYS  11           HE1      LYS  11  -1.608   1.795   6.783
   63    HZ1  LYS  11           HZ1      LYS  11  -0.538   4.473   6.086
   64    HZ2  LYS  11           HZ2      LYS  11  -0.083   3.568   7.435
   65    HZ3  LYS  11           HZ3      LYS  11  -1.668   4.138   7.298
   66    H    TYR  12           HN       TYR  12  -4.453  -1.097   3.587
   67    HA   TYR  12           HA       TYR  12  -5.604   0.178   1.204
   68    HB2  TYR  12           HB2      TYR  12  -6.299  -2.473   2.420
   69    HB3  TYR  12           HB1      TYR  12  -7.424  -1.603   1.390
   70    HD1  TYR  12           HD1      TYR  12  -3.838  -2.675   1.341
   71    HD2  TYR  12           HD2      TYR  12  -7.466  -2.183  -0.808
   72    HE1  TYR  12           HE1      TYR  12  -2.794  -3.694  -0.630
   73    HE2  TYR  12           HE2      TYR  12  -6.432  -3.193  -2.796
   74    HH   TYR  12           HH       TYR  12  -4.253  -3.601  -3.740
   75    H    PHE  13           HN       PHE  13  -7.422   1.292   1.438
   76    HA   PHE  13           HA       PHE  13  -8.475   1.657   4.162
   77    HB2  PHE  13           HB2      PHE  13  -7.520   3.651   2.936
   78    HB3  PHE  13           HB1      PHE  13  -8.798   3.462   1.750
   79    HD1  PHE  13           HD1      PHE  13 -11.204   3.658   2.567
   80    HD2  PHE  13           HD2      PHE  13  -7.836   4.871   4.856
   81    HE1  PHE  13           HE1      PHE  13 -12.655   5.101   3.926
   82    HE2  PHE  13           HE2      PHE  13  -9.276   6.309   6.224
   83    HZ   PHE  13           HZ       PHE  13 -11.692   6.428   5.765
   84    H    ARG  14           HN       ARG  14 -10.189   0.391   4.420
   85    HA   ARG  14           HA       ARG  14 -12.085  -0.794   4.061
   86    HB2  ARG  14           HB2      ARG  14 -12.368   1.378   2.067
   87    HB3  ARG  14           HB1      ARG  14 -13.380  -0.036   1.852
   88    HG2  ARG  14           HG2      ARG  14 -14.547   1.731   3.079
   89    HG3  ARG  14           HG1      ARG  14 -14.337   0.286   4.076
   90    HD2  ARG  14           HD2      ARG  14 -12.419   2.602   4.209
   91    HD3  ARG  14           HD1      ARG  14 -13.905   2.586   5.155
   92    HE   ARG  14           HE       ARG  14 -12.428   0.199   5.583
   93   HH11  ARG  14          HH11      ARG  14 -12.459   3.610   6.395
   94   HH12  ARG  14          HH12      ARG  14 -11.584   3.393   7.879
   95   HH21  ARG  14          HH21      ARG  14 -11.278  -0.083   7.540
   96   HH22  ARG  14          HH22      ARG  14 -10.902   1.300   8.522
   97    H    ASN  15           HN       ASN  15 -11.179  -0.105   0.723
   98    HA   ASN  15           HA       ASN  15 -10.031  -2.722   0.358
   99    HB2  ASN  15           HB2      ASN  15 -12.512  -3.017   0.054
  100    HB3  ASN  15           HB1      ASN  15 -12.409  -1.919  -1.311
  101   HD21  ASN  15          HD21      ASN  15 -10.000  -4.317  -0.461
  102   HD22  ASN  15          HD22      ASN  15 -10.224  -5.304  -1.860
  103    H    SER  16           HN       SER  16  -9.595   0.322   0.077
  104    HA   SER  16           HA       SER  16  -8.732   0.336  -2.742
  105    HB2  SER  16           HB2      SER  16  -9.252   2.676  -0.886
  106    HB3  SER  16           HB1      SER  16  -8.780   2.793  -2.580
  107    HG   SER  16           HG       SER  16 -10.834   1.282  -2.688
  108    H    GLN  17           HN       GLN  17  -6.605   0.168  -3.085
  109    HA   GLN  17           HA       GLN  17  -4.785   0.077  -0.894
  110    HB2  GLN  17           HB2      GLN  17  -4.507  -1.214  -3.030
  111    HB3  GLN  17           HB1      GLN  17  -4.078   0.301  -3.821
  112    HG2  GLN  17           HG2      GLN  17  -2.268   0.536  -2.081
  113    HG3  GLN  17           HG1      GLN  17  -2.599  -1.129  -1.634
  114   HE21  GLN  17          HE21      GLN  17  -2.129  -2.795  -3.192
  115   HE22  GLN  17          HE22      GLN  17  -1.009  -2.497  -4.471
  116    H    ILE  18           HN       ILE  18  -4.155   1.815   0.156
  117    HA   ILE  18           HA       ILE  18  -4.217   4.392  -1.167
  118    HB   ILE  18           HB       ILE  18  -3.648   5.240   1.177
  119   HG12  ILE  18          HG12      ILE  18  -4.633   2.491   1.927
  120   HG13  ILE  18          HG11      ILE  18  -2.959   3.008   2.059
  121   HG21  ILE  18          HG21      ILE  18  -6.002   5.111   1.842
  122   HG22  ILE  18          HG22      ILE  18  -6.257   3.848   0.636
  123   HG23  ILE  18          HG23      ILE  18  -5.821   5.479   0.127
  124   HD11  ILE  18          HD11      ILE  18  -4.093   3.094   4.191
  125   HD12  ILE  18          HD12      ILE  18  -5.304   4.184   3.514
  126   HD13  ILE  18          HD13      ILE  18  -3.628   4.712   3.664
  127    H    CYS  19           HN       CYS  19  -1.964   2.034  -0.206
  128    HA   CYS  19           HA       CYS  19   0.070   3.312  -1.664
  129    HB2  CYS  19           HB2      CYS  19   1.663   3.827  -0.004
  130    HB3  CYS  19           HB1      CYS  19   0.171   4.623   0.472
  131    H    HIS  20           HN       HIS  20   2.108   2.080  -1.526
  132    HA   HIS  20           HA       HIS  20   1.722  -0.688  -0.651
  133    HB2  HIS  20           HB2      HIS  20   2.743  -1.553  -2.645
  134    HB3  HIS  20           HB1      HIS  20   1.396  -0.540  -3.122
  135    HD1  HIS  20           HD1      HIS  20   4.865  -1.165  -3.843
  136    HD2  HIS  20           HD2      HIS  20   2.350   2.138  -3.978
  137    HE1  HIS  20           HE1      HIS  20   6.017   0.502  -5.329
  138    HE2  HIS  20           HE2      HIS  20   4.394   2.419  -5.540
  139    H    CYS  21           HN       CYS  21   3.855  -1.804  -0.443
  140    HA   CYS  21           HA       CYS  21   5.829   0.122   0.531
  141    HB2  CYS  21           HB2      CYS  21   5.307  -2.768   1.028
  142    HB3  CYS  21           HB1      CYS  21   6.938  -2.169   1.259
  143    H    CYS  22           HN       CYS  22   7.663   0.477  -0.445
  144    HA   CYS  22           HA       CYS  22   8.021  -0.202  -3.140
  145    HB2  CYS  22           HB2      CYS  22   9.328   1.455  -1.143
  146    HB3  CYS  22           HB1      CYS  22  10.477   0.706  -2.240
  147    HN1  NH2  23           HN1      NH2  23   9.736  -1.232  -0.235
  148    HN2  NH2  23           HN2      NH2  23  10.463  -2.626  -0.947
  Start of MODEL    6
    1    H1   MET   1           HT1      MET   1   2.993   6.948  -4.473
    2    H2   MET   1           HT2      MET   1   2.694   5.302  -4.252
    3    H3   MET   1           HT3      MET   1   4.280   5.856  -4.395
    4    HA   MET   1           HA       MET   1   4.108   7.052  -2.342
    5    HB2  MET   1           HB2      MET   1   1.635   7.451  -2.559
    6    HB3  MET   1           HB1      MET   1   1.379   5.781  -2.074
    7    HG2  MET   1           HG2      MET   1   2.588   6.282   0.040
    8    HG3  MET   1           HG1      MET   1   2.645   7.968  -0.453
    9    HE1  MET   1           HE1      MET   1  -0.239   8.193  -1.919
   10    HE2  MET   1           HE2      MET   1   0.458   9.440  -0.888
   11    HE3  MET   1           HE3      MET   1  -1.184   8.868  -0.591
   12    H    CYS   2           HN       CYS   2   5.722   5.758  -1.745
   13    HA   CYS   2           HA       CYS   2   5.207   2.953  -1.160
   14    HB2  CYS   2           HB2      CYS   2   7.727   4.580  -1.289
   15    HB3  CYS   2           HB1      CYS   2   7.688   2.923  -0.706
   16    H    CYS   3           HN       CYS   3   4.888   2.183   0.772
   17    HA   CYS   3           HA       CYS   3   5.270   3.946   3.083
   18    HB2  CYS   3           HB2      CYS   3   3.371   1.689   2.528
   19    HB3  CYS   3           HB1      CYS   3   3.609   2.330   4.148
   20    H    GLY   4           HN       GLY   4   7.253   1.970   1.777
   21    HA2  GLY   4           HA2      GLY   4   8.658   1.267   4.008
   22    HA3  GLY   4           HA1      GLY   4   7.600  -0.095   3.711
   23    H    GLU   5           HN       GLU   5  10.538   1.378   2.937
   24    HA   GLU   5           HA       GLU   5  10.879   0.107   0.386
   25    HB2  GLU   5           HB2      GLU   5  13.060   1.048   0.363
   26    HB3  GLU   5           HB1      GLU   5  11.986   2.257   1.048
   27    HG2  GLU   5           HG2      GLU   5  12.753   1.674   3.288
   28    HG3  GLU   5           HG1      GLU   5  13.821   0.450   2.601
   29    H    GLY   6           HN       GLY   6  12.029  -1.701  -0.092
   30    HA2  GLY   6           HA2      GLY   6  13.136  -3.705   0.269
   31    HA3  GLY   6           HA1      GLY   6  13.382  -3.234   1.945
   32    H    SER   7           HN       SER   7  10.239  -2.722   1.330
   33    HA   SER   7           HA       SER   7   9.482  -5.323   2.457
   34    HB2  SER   7           HB2      SER   7   8.315  -2.579   2.939
   35    HB3  SER   7           HB1      SER   7   7.733  -4.077   3.670
   36    HG   SER   7           HG       SER   7  10.334  -3.955   4.121
   37    H    SER   8           HN       SER   8   7.130  -5.844   2.122
   38    HA   SER   8           HA       SER   8   6.120  -4.860  -0.458
   39    HB2  SER   8           HB2      SER   8   7.175  -7.097  -0.720
   40    HB3  SER   8           HB1      SER   8   6.063  -7.736   0.488
   41    HG   SER   8           HG       SER   8   4.350  -7.290  -0.895
   42    H    CYS   9           HN       CYS   9   5.439  -3.929   2.068
   43    HA   CYS   9           HA       CYS   9   2.863  -5.070   2.776
   44    HB2  CYS   9           HB2      CYS   9   3.238  -3.062   4.506
   45    HB3  CYS   9           HB1      CYS   9   3.957  -4.657   4.722
   46    HA   PRO  10           HA       PRO  10   1.076  -1.373   0.893
   47    HB2  PRO  10           HB2      PRO  10  -1.078  -2.411  -0.200
   48    HB3  PRO  10           HB1      PRO  10   0.504  -2.654  -0.942
   49    HG2  PRO  10           HG2      PRO  10  -1.114  -4.533   0.716
   50    HG3  PRO  10           HG1      PRO  10  -0.122  -4.862  -0.713
   51    HD2  PRO  10           HD2      PRO  10   0.668  -5.227   1.947
   52    HD3  PRO  10           HD1      PRO  10   1.748  -5.162   0.546
   53    H    LYS  11           HN       LYS  11  -0.931  -0.275   1.299
   54    HA   LYS  11           HA       LYS  11  -2.370  -1.276   3.655
   55    HB2  LYS  11           HB2      LYS  11  -1.387   1.524   3.114
   56    HB3  LYS  11           HB1      LYS  11  -2.650   1.176   4.284
   57    HG2  LYS  11           HG2      LYS  11   0.117   0.007   4.372
   58    HG3  LYS  11           HG1      LYS  11  -0.414   1.411   5.296
   59    HD2  LYS  11           HD2      LYS  11  -2.084   0.071   6.437
   60    HD3  LYS  11           HD1      LYS  11  -1.653  -1.334   5.464
   61    HE2  LYS  11           HE2      LYS  11   0.201   0.084   7.381
   62    HE3  LYS  11           HE1      LYS  11  -0.674  -1.406   7.726
   63    HZ1  LYS  11           HZ1      LYS  11   1.644  -1.770   7.028
   64    HZ2  LYS  11           HZ2      LYS  11   1.286  -1.097   5.521
   65    HZ3  LYS  11           HZ3      LYS  11   0.529  -2.529   6.007
   66    H    TYR  12           HN       TYR  12  -4.554  -1.105   3.565
   67    HA   TYR  12           HA       TYR  12  -5.658   0.213   1.182
   68    HB2  TYR  12           HB2      TYR  12  -6.496  -2.361   2.475
   69    HB3  TYR  12           HB1      TYR  12  -7.527  -1.488   1.357
   70    HD1  TYR  12           HD1      TYR  12  -3.940  -2.571   1.447
   71    HD2  TYR  12           HD2      TYR  12  -7.572  -2.348  -0.741
   72    HE1  TYR  12           HE1      TYR  12  -2.871  -3.744  -0.421
   73    HE2  TYR  12           HE2      TYR  12  -6.511  -3.514  -2.626
   74    HH   TYR  12           HH       TYR  12  -3.500  -5.101  -2.356
   75    H    PHE  13           HN       PHE  13  -7.586   1.248   1.380
   76    HA   PHE  13           HA       PHE  13  -8.584   1.657   4.116
   77    HB2  PHE  13           HB2      PHE  13  -7.592   3.669   2.974
   78    HB3  PHE  13           HB1      PHE  13  -8.853   3.535   1.761
   79    HD1  PHE  13           HD1      PHE  13  -8.014   4.549   5.117
   80    HD2  PHE  13           HD2      PHE  13 -11.187   3.963   2.358
   81    HE1  PHE  13           HE1      PHE  13  -9.484   5.912   6.531
   82    HE2  PHE  13           HE2      PHE  13 -12.673   5.329   3.765
   83    HZ   PHE  13           HZ       PHE  13 -11.820   6.308   5.861
   84    H    ARG  14           HN       ARG  14 -10.395   0.569   4.392
   85    HA   ARG  14           HA       ARG  14 -12.314  -0.580   4.005
   86    HB2  ARG  14           HB2      ARG  14 -12.464   1.232   1.596
   87    HB3  ARG  14           HB1      ARG  14 -13.712   0.070   1.998
   88    HG2  ARG  14           HG2      ARG  14 -14.111   1.223   4.119
   89    HG3  ARG  14           HG1      ARG  14 -12.822   2.374   3.743
   90    HD2  ARG  14           HD2      ARG  14 -14.930   3.405   3.212
   91    HD3  ARG  14           HD1      ARG  14 -14.102   3.035   1.702
   92    HE   ARG  14           HE       ARG  14 -16.330   1.437   2.807
   93   HH11  ARG  14          HH11      ARG  14 -14.532   2.727   0.086
   94   HH12  ARG  14          HH12      ARG  14 -15.629   2.090  -1.094
   95   HH21  ARG  14          HH21      ARG  14 -17.765   0.599   1.243
   96   HH22  ARG  14          HH22      ARG  14 -17.460   0.885  -0.440
   97    H    ASN  15           HN       ASN  15 -11.389  -0.127   0.639
   98    HA   ASN  15           HA       ASN  15 -10.122  -2.700   0.498
   99    HB2  ASN  15           HB2      ASN  15 -12.613  -3.109   0.240
  100    HB3  ASN  15           HB1      ASN  15 -12.511  -2.212  -1.266
  101   HD21  ASN  15          HD21      ASN  15 -10.084  -4.384   0.032
  102   HD22  ASN  15          HD22      ASN  15 -10.201  -5.560  -1.229
  103    H    SER  16           HN       SER  16  -9.660   0.223   0.023
  104    HA   SER  16           HA       SER  16  -8.820   0.066  -2.803
  105    HB2  SER  16           HB2      SER  16  -9.385   2.509  -1.098
  106    HB3  SER  16           HB1      SER  16  -8.855   2.541  -2.779
  107    HG   SER  16           HG       SER  16 -10.866   1.081  -3.003
  108    H    GLN  17           HN       GLN  17  -6.676  -0.105  -3.115
  109    HA   GLN  17           HA       GLN  17  -4.878  -0.059  -0.909
  110    HB2  GLN  17           HB2      GLN  17  -4.551  -1.404  -3.019
  111    HB3  GLN  17           HB1      GLN  17  -4.113   0.099  -3.827
  112    HG2  GLN  17           HG2      GLN  17  -2.346   0.391  -2.069
  113    HG3  GLN  17           HG1      GLN  17  -2.688  -1.251  -1.554
  114   HE21  GLN  17          HE21      GLN  17  -2.181  -2.983  -3.017
  115   HE22  GLN  17          HE22      GLN  17  -1.023  -2.748  -4.275
  116    H    ILE  18           HN       ILE  18  -4.112   1.673   0.059
  117    HA   ILE  18           HA       ILE  18  -4.279   4.230  -1.326
  118    HB   ILE  18           HB       ILE  18  -3.739   5.149   1.010
  119   HG12  ILE  18          HG12      ILE  18  -4.766   2.426   1.795
  120   HG13  ILE  18          HG11      ILE  18  -3.098   2.942   1.980
  121   HG21  ILE  18          HG21      ILE  18  -6.348   3.765   0.433
  122   HG22  ILE  18          HG22      ILE  18  -5.884   5.381  -0.100
  123   HG23  ILE  18          HG23      ILE  18  -6.114   5.051   1.617
  124   HD11  ILE  18          HD11      ILE  18  -5.492   4.168   3.305
  125   HD12  ILE  18          HD12      ILE  18  -3.816   4.677   3.521
  126   HD13  ILE  18          HD13      ILE  18  -4.330   3.077   4.058
  127    H    CYS  19           HN       CYS  19  -1.974   1.979  -0.153
  128    HA   CYS  19           HA       CYS  19   0.051   3.259  -1.661
  129    HB2  CYS  19           HB2      CYS  19   1.592   3.885  -0.014
  130    HB3  CYS  19           HB1      CYS  19   0.068   4.594   0.491
  131    H    HIS  20           HN       HIS  20   2.093   2.053  -1.506
  132    HA   HIS  20           HA       HIS  20   1.771  -0.674  -0.510
  133    HB2  HIS  20           HB2      HIS  20   2.746  -1.630  -2.489
  134    HB3  HIS  20           HB1      HIS  20   1.360  -0.671  -2.967
  135    HD1  HIS  20           HD1      HIS  20   4.812  -1.262  -3.795
  136    HD2  HIS  20           HD2      HIS  20   2.216   1.972  -3.987
  137    HE1  HIS  20           HE1      HIS  20   5.876   0.366  -5.390
  138    HE2  HIS  20           HE2      HIS  20   4.253   2.286  -5.550
  139    H    CYS  21           HN       CYS  21   3.923  -1.759  -0.368
  140    HA   CYS  21           HA       CYS  21   5.861   0.193   0.619
  141    HB2  CYS  21           HB2      CYS  21   5.390  -2.720   1.048
  142    HB3  CYS  21           HB1      CYS  21   7.006  -2.094   1.310
  143    H    CYS  22           HN       CYS  22   7.706   0.584  -0.329
  144    HA   CYS  22           HA       CYS  22   8.039   0.096  -3.052
  145    HB2  CYS  22           HB2      CYS  22   9.330   1.621  -0.992
  146    HB3  CYS  22           HB1      CYS  22  10.538   0.839  -2.000
  147    HN1  NH2  23           HN1      NH2  23   9.616  -1.329  -0.260
  148    HN2  NH2  23           HN2      NH2  23  10.368  -2.623  -1.117
  Start of MODEL    7
    1    H1   MET   1           HT1      MET   1   2.686   6.494  -4.785
    2    H2   MET   1           HT2      MET   1   2.301   4.922  -4.302
    3    H3   MET   1           HT3      MET   1   3.876   5.297  -4.776
    4    HA   MET   1           HA       MET   1   4.158   6.748  -2.901
    5    HB2  MET   1           HB2      MET   1   1.772   7.406  -2.738
    6    HB3  MET   1           HB1      MET   1   1.397   5.811  -2.103
    7    HG2  MET   1           HG2      MET   1   1.541   7.397  -0.309
    8    HG3  MET   1           HG1      MET   1   2.862   6.241  -0.192
    9    HE1  MET   1           HE1      MET   1   4.475   9.517   1.203
   10    HE2  MET   1           HE2      MET   1   4.176   7.804   1.497
   11    HE3  MET   1           HE3      MET   1   2.825   8.936   1.433
   12    H    CYS   2           HN       CYS   2   5.685   5.620  -1.958
   13    HA   CYS   2           HA       CYS   2   5.223   2.842  -1.221
   14    HB2  CYS   2           HB2      CYS   2   7.712   4.529  -1.292
   15    HB3  CYS   2           HB1      CYS   2   7.674   2.875  -0.705
   16    H    CYS   3           HN       CYS   3   4.948   2.138   0.763
   17    HA   CYS   3           HA       CYS   3   5.292   4.022   2.993
   18    HB2  CYS   3           HB2      CYS   3   3.349   1.778   2.544
   19    HB3  CYS   3           HB1      CYS   3   3.626   2.462   4.141
   20    H    GLY   4           HN       GLY   4   7.214   1.955   1.751
   21    HA2  GLY   4           HA2      GLY   4   8.630   1.342   4.001
   22    HA3  GLY   4           HA1      GLY   4   7.554  -0.022   3.772
   23    H    GLU   5           HN       GLU   5  10.454   1.472   2.829
   24    HA   GLU   5           HA       GLU   5  10.783   0.008   0.397
   25    HB2  GLU   5           HB2      GLU   5  12.922   0.995   0.249
   26    HB3  GLU   5           HB1      GLU   5  11.870   2.218   0.942
   27    HG2  GLU   5           HG2      GLU   5  12.752   1.744   3.155
   28    HG3  GLU   5           HG1      GLU   5  13.792   0.490   2.477
   29    H    GLY   6           HN       GLY   6  12.066  -1.771   0.023
   30    HA2  GLY   6           HA2      GLY   6  13.150  -3.748   0.516
   31    HA3  GLY   6           HA1      GLY   6  13.349  -3.190   2.170
   32    H    SER   7           HN       SER   7  10.188  -2.834   1.274
   33    HA   SER   7           HA       SER   7   9.426  -5.448   2.355
   34    HB2  SER   7           HB2      SER   7   8.333  -2.738   3.105
   35    HB3  SER   7           HB1      SER   7   7.673  -4.282   3.660
   36    HG   SER   7           HG       SER   7  10.377  -4.027   4.046
   37    H    SER   8           HN       SER   8   7.090  -5.960   1.946
   38    HA   SER   8           HA       SER   8   6.153  -4.761  -0.574
   39    HB2  SER   8           HB2      SER   8   7.124  -7.111  -0.751
   40    HB3  SER   8           HB1      SER   8   5.745  -7.652   0.202
   41    HG   SER   8           HG       SER   8   5.673  -6.351  -2.324
   42    H    CYS   9           HN       CYS   9   5.480  -4.057   2.127
   43    HA   CYS   9           HA       CYS   9   2.862  -5.106   2.739
   44    HB2  CYS   9           HB2      CYS   9   3.235  -3.117   4.489
   45    HB3  CYS   9           HB1      CYS   9   3.959  -4.710   4.689
   46    HA   PRO  10           HA       PRO  10   1.084  -1.389   0.875
   47    HB2  PRO  10           HB2      PRO  10  -1.073  -2.401  -0.222
   48    HB3  PRO  10           HB1      PRO  10   0.512  -2.684  -0.947
   49    HG2  PRO  10           HG2      PRO  10  -1.163  -4.514   0.709
   50    HG3  PRO  10           HG1      PRO  10  -0.146  -4.878  -0.694
   51    HD2  PRO  10           HD2      PRO  10   0.577  -5.199   2.000
   52    HD3  PRO  10           HD1      PRO  10   1.678  -5.219   0.613
   53    H    LYS  11           HN       LYS  11  -0.893  -0.237   1.290
   54    HA   LYS  11           HA       LYS  11  -2.290  -1.170   3.708
   55    HB2  LYS  11           HB2      LYS  11  -1.465   1.667   3.038
   56    HB3  LYS  11           HB1      LYS  11  -2.460   1.206   4.408
   57    HG2  LYS  11           HG2      LYS  11  -0.610  -0.078   5.338
   58    HG3  LYS  11           HG1      LYS  11   0.382   0.349   3.948
   59    HD2  LYS  11           HD2      LYS  11   0.928   1.763   5.841
   60    HD3  LYS  11           HD1      LYS  11   0.210   2.716   4.544
   61    HE2  LYS  11           HE2      LYS  11  -1.940   2.691   5.715
   62    HE3  LYS  11           HE1      LYS  11  -1.235   1.718   7.005
   63    HZ1  LYS  11           HZ1      LYS  11  -1.332   4.070   7.578
   64    HZ2  LYS  11           HZ2      LYS  11  -0.354   4.449   6.252
   65    HZ3  LYS  11           HZ3      LYS  11   0.266   3.518   7.516
   66    H    TYR  12           HN       TYR  12  -4.464  -1.147   3.560
   67    HA   TYR  12           HA       TYR  12  -5.619   0.221   1.227
   68    HB2  TYR  12           HB2      TYR  12  -6.343  -2.434   2.426
   69    HB3  TYR  12           HB1      TYR  12  -7.454  -1.545   1.398
   70    HD1  TYR  12           HD1      TYR  12  -3.846  -2.538   1.315
   71    HD2  TYR  12           HD2      TYR  12  -7.536  -2.243  -0.761
   72    HE1  TYR  12           HE1      TYR  12  -2.808  -3.570  -0.654
   73    HE2  TYR  12           HE2      TYR  12  -6.510  -3.265  -2.745
   74    HH   TYR  12           HH       TYR  12  -4.314  -3.592  -3.727
   75    H    PHE  13           HN       PHE  13  -7.490   1.290   1.470
   76    HA   PHE  13           HA       PHE  13  -8.559   1.533   4.204
   77    HB2  PHE  13           HB2      PHE  13  -7.661   3.624   3.073
   78    HB3  PHE  13           HB1      PHE  13  -8.959   3.456   1.899
   79    HD1  PHE  13           HD1      PHE  13 -11.342   3.535   2.733
   80    HD2  PHE  13           HD2      PHE  13  -8.009   4.653   5.117
   81    HE1  PHE  13           HE1      PHE  13 -12.839   4.791   4.225
   82    HE2  PHE  13           HE2      PHE  13  -9.495   5.908   6.613
   83    HZ   PHE  13           HZ       PHE  13 -11.915   5.980   6.173
   84    H    ARG  14           HN       ARG  14 -10.330   0.347   4.431
   85    HA   ARG  14           HA       ARG  14 -12.183  -0.887   3.977
   86    HB2  ARG  14           HB2      ARG  14 -12.384   1.183   1.815
   87    HB3  ARG  14           HB1      ARG  14 -13.508  -0.162   1.867
   88    HG2  ARG  14           HG2      ARG  14 -14.380   0.537   3.966
   89    HG3  ARG  14           HG1      ARG  14 -13.077   1.711   4.194
   90    HD2  ARG  14           HD2      ARG  14 -15.163   2.816   3.532
   91    HD3  ARG  14           HD1      ARG  14 -13.917   3.021   2.306
   92    HE   ARG  14           HE       ARG  14 -15.084   1.435   0.930
   93   HH11  ARG  14          HH11      ARG  14 -16.837   2.474   3.776
   94   HH12  ARG  14          HH12      ARG  14 -18.387   2.058   3.124
   95   HH21  ARG  14          HH21      ARG  14 -17.112   0.876   0.073
   96   HH22  ARG  14          HH22      ARG  14 -18.543   1.137   1.021
   97    H    ASN  15           HN       ASN  15 -11.299  -0.186   0.643
   98    HA   ASN  15           HA       ASN  15 -10.056  -2.757   0.290
   99    HB2  ASN  15           HB2      ASN  15 -12.546  -3.113   0.068
  100    HB3  ASN  15           HB1      ASN  15 -12.486  -2.074  -1.347
  101   HD21  ASN  15          HD21      ASN  15  -9.980  -4.340  -0.446
  102   HD22  ASN  15          HD22      ASN  15 -10.214  -5.415  -1.779
  103    H    SER  16           HN       SER  16  -9.590   0.217   0.010
  104    HA   SER  16           HA       SER  16  -8.696   0.180  -2.801
  105    HB2  SER  16           HB2      SER  16  -9.501   2.515  -1.053
  106    HB3  SER  16           HB1      SER  16  -8.738   2.691  -2.634
  107    HG   SER  16           HG       SER  16 -10.527   1.435  -3.476
  108    H    GLN  17           HN       GLN  17  -6.571   0.134  -3.097
  109    HA   GLN  17           HA       GLN  17  -4.804   0.088  -0.860
  110    HB2  GLN  17           HB2      GLN  17  -4.454  -1.182  -3.005
  111    HB3  GLN  17           HB1      GLN  17  -4.034   0.348  -3.770
  112    HG2  GLN  17           HG2      GLN  17  -2.265   0.607  -2.012
  113    HG3  GLN  17           HG1      GLN  17  -2.589  -1.052  -1.542
  114   HE21  GLN  17          HE21      GLN  17  -2.096  -2.741  -3.066
  115   HE22  GLN  17          HE22      GLN  17  -0.944  -2.465  -4.319
  116    H    ILE  18           HN       ILE  18  -4.166   1.828   0.200
  117    HA   ILE  18           HA       ILE  18  -4.248   4.404  -1.135
  118    HB   ILE  18           HB       ILE  18  -3.756   5.299   1.195
  119   HG12  ILE  18          HG12      ILE  18  -4.678   2.545   2.003
  120   HG13  ILE  18          HG11      ILE  18  -3.015   3.100   2.131
  121   HG21  ILE  18          HG21      ILE  18  -6.111   5.118   1.839
  122   HG22  ILE  18          HG22      ILE  18  -6.320   3.815   0.668
  123   HG23  ILE  18          HG23      ILE  18  -5.928   5.443   0.116
  124   HD11  ILE  18          HD11      ILE  18  -3.726   4.833   3.684
  125   HD12  ILE  18          HD12      ILE  18  -4.174   3.223   4.251
  126   HD13  ILE  18          HD13      ILE  18  -5.393   4.276   3.533
  127    H    CYS  19           HN       CYS  19  -1.994   2.060  -0.152
  128    HA   CYS  19           HA       CYS  19   0.012   3.310  -1.664
  129    HB2  CYS  19           HB2      CYS  19   1.640   3.882  -0.057
  130    HB3  CYS  19           HB1      CYS  19   0.158   4.683   0.432
  131    H    HIS  20           HN       HIS  20   2.114   2.103  -1.420
  132    HA   HIS  20           HA       HIS  20   1.730  -0.658  -0.536
  133    HB2  HIS  20           HB2      HIS  20   2.811  -1.500  -2.572
  134    HB3  HIS  20           HB1      HIS  20   1.300  -0.690  -2.934
  135    HD1  HIS  20           HD1      HIS  20   4.794  -0.792  -3.892
  136    HD2  HIS  20           HD2      HIS  20   1.727   2.000  -3.997
  137    HE1  HIS  20           HE1      HIS  20   5.551   0.985  -5.503
  138    HE2  HIS  20           HE2      HIS  20   3.646   2.627  -5.610
  139    H    CYS  21           HN       CYS  21   3.878  -1.791  -0.427
  140    HA   CYS  21           HA       CYS  21   5.838   0.129   0.587
  141    HB2  CYS  21           HB2      CYS  21   5.323  -2.770   1.032
  142    HB3  CYS  21           HB1      CYS  21   6.960  -2.184   1.254
  143    H    CYS  22           HN       CYS  22   7.742   0.440  -0.277
  144    HA   CYS  22           HA       CYS  22   8.048   0.071  -3.030
  145    HB2  CYS  22           HB2      CYS  22   9.324   1.521  -0.926
  146    HB3  CYS  22           HB1      CYS  22  10.554   0.730  -1.900
  147    HN1  NH2  23           HN1      NH2  23   9.734  -1.410  -0.314
  148    HN2  NH2  23           HN2      NH2  23  10.421  -2.706  -1.219
  Start of MODEL    8
    1    H1   MET   1           HT1      MET   1   2.298   5.132  -4.246
    2    H2   MET   1           HT2      MET   1   3.880   5.597  -4.615
    3    H3   MET   1           HT3      MET   1   2.650   6.753  -4.575
    4    HA   MET   1           HA       MET   1   4.020   6.899  -2.609
    5    HB2  MET   1           HB2      MET   1   1.680   7.508  -2.391
    6    HB3  MET   1           HB1      MET   1   1.239   5.828  -2.127
    7    HG2  MET   1           HG2      MET   1   1.283   7.148  -0.065
    8    HG3  MET   1           HG1      MET   1   2.399   5.788  -0.038
    9    HE1  MET   1           HE1      MET   1   4.345   8.358   2.117
   10    HE2  MET   1           HE2      MET   1   3.751   6.702   1.989
   11    HE3  MET   1           HE3      MET   1   2.610   8.041   2.112
   12    H    CYS   2           HN       CYS   2   5.616   5.717  -1.866
   13    HA   CYS   2           HA       CYS   2   5.185   2.917  -1.198
   14    HB2  CYS   2           HB2      CYS   2   7.649   4.617  -1.380
   15    HB3  CYS   2           HB1      CYS   2   7.671   3.001  -0.691
   16    H    CYS   3           HN       CYS   3   4.857   2.193   0.753
   17    HA   CYS   3           HA       CYS   3   5.220   4.019   3.021
   18    HB2  CYS   3           HB2      CYS   3   3.346   1.717   2.553
   19    HB3  CYS   3           HB1      CYS   3   3.585   2.428   4.144
   20    H    GLY   4           HN       GLY   4   7.224   2.066   1.752
   21    HA2  GLY   4           HA2      GLY   4   8.692   1.483   3.950
   22    HA3  GLY   4           HA1      GLY   4   7.629   0.101   3.798
   23    H    GLU   5           HN       GLU   5  10.532   1.498   2.834
   24    HA   GLU   5           HA       GLU   5  10.854  -0.031   0.419
   25    HB2  GLU   5           HB2      GLU   5  13.032   0.899   0.295
   26    HB3  GLU   5           HB1      GLU   5  11.977   2.172   0.893
   27    HG2  GLU   5           HG2      GLU   5  12.736   1.658   3.189
   28    HG3  GLU   5           HG1      GLU   5  13.871   0.496   2.507
   29    H    GLY   6           HN       GLY   6  12.067  -1.878   0.144
   30    HA2  GLY   6           HA2      GLY   6  13.167  -3.823   0.758
   31    HA3  GLY   6           HA1      GLY   6  13.338  -3.178   2.384
   32    H    SER   7           HN       SER   7  10.215  -2.834   1.402
   33    HA   SER   7           HA       SER   7   9.371  -5.361   2.627
   34    HB2  SER   7           HB2      SER   7   8.252  -2.593   3.111
   35    HB3  SER   7           HB1      SER   7   7.608  -4.088   3.793
   36    HG   SER   7           HG       SER   7   9.502  -4.350   4.954
   37    H    SER   8           HN       SER   8   7.111  -5.935   2.095
   38    HA   SER   8           HA       SER   8   6.234  -4.812  -0.479
   39    HB2  SER   8           HB2      SER   8   7.330  -7.054  -0.727
   40    HB3  SER   8           HB1      SER   8   6.078  -7.732   0.309
   41    HG   SER   8           HG       SER   8   4.609  -6.687  -1.360
   42    H    CYS   9           HN       CYS   9   5.390  -3.993   2.032
   43    HA   CYS   9           HA       CYS   9   2.795  -5.166   2.580
   44    HB2  CYS   9           HB2      CYS   9   3.029  -3.104   4.291
   45    HB3  CYS   9           HB1      CYS   9   3.747  -4.687   4.586
   46    HA   PRO  10           HA       PRO  10   0.995  -1.526   0.597
   47    HB2  PRO  10           HB2      PRO  10  -1.091  -2.606  -0.575
   48    HB3  PRO  10           HB1      PRO  10   0.521  -2.803  -1.264
   49    HG2  PRO  10           HG2      PRO  10  -1.108  -4.735   0.319
   50    HG3  PRO  10           HG1      PRO  10  -0.052  -5.030  -1.072
   51    HD2  PRO  10           HD2      PRO  10   0.645  -5.395   1.616
   52    HD3  PRO  10           HD1      PRO  10   1.776  -5.293   0.257
   53    H    LYS  11           HN       LYS  11  -0.817  -0.327   1.165
   54    HA   LYS  11           HA       LYS  11  -2.239  -1.367   3.525
   55    HB2  LYS  11           HB2      LYS  11  -1.380   1.485   2.968
   56    HB3  LYS  11           HB1      LYS  11  -2.311   0.958   4.361
   57    HG2  LYS  11           HG2      LYS  11  -0.454  -0.352   5.171
   58    HG3  LYS  11           HG1      LYS  11   0.473   0.014   3.719
   59    HD2  LYS  11           HD2      LYS  11   1.238   1.406   5.527
   60    HD3  LYS  11           HD1      LYS  11   0.421   2.404   4.324
   61    HE2  LYS  11           HE2      LYS  11  -0.247   3.093   6.541
   62    HE3  LYS  11           HE1      LYS  11  -1.619   2.353   5.717
   63    HZ1  LYS  11           HZ1      LYS  11   0.118   1.040   7.737
   64    HZ2  LYS  11           HZ2      LYS  11  -1.166   0.298   6.929
   65    HZ3  LYS  11           HZ3      LYS  11  -1.464   1.583   7.984
   66    H    TYR  12           HN       TYR  12  -4.420  -1.264   3.454
   67    HA   TYR  12           HA       TYR  12  -5.589   0.176   1.170
   68    HB2  TYR  12           HB2      TYR  12  -6.307  -2.496   2.317
   69    HB3  TYR  12           HB1      TYR  12  -7.453  -1.570   1.363
   70    HD1  TYR  12           HD1      TYR  12  -3.873  -2.643   1.124
   71    HD2  TYR  12           HD2      TYR  12  -7.604  -2.118  -0.834
   72    HE1  TYR  12           HE1      TYR  12  -2.923  -3.606  -0.922
   73    HE2  TYR  12           HE2      TYR  12  -6.665  -3.067  -2.894
   74    HH   TYR  12           HH       TYR  12  -3.717  -4.732  -2.972
   75    H    PHE  13           HN       PHE  13  -7.364   1.337   1.462
   76    HA   PHE  13           HA       PHE  13  -8.349   1.672   4.205
   77    HB2  PHE  13           HB2      PHE  13  -7.506   3.682   2.958
   78    HB3  PHE  13           HB1      PHE  13  -8.788   3.439   1.785
   79    HD1  PHE  13           HD1      PHE  13  -7.890   4.712   5.020
   80    HD2  PHE  13           HD2      PHE  13 -11.149   3.739   2.474
   81    HE1  PHE  13           HE1      PHE  13  -9.372   6.103   6.398
   82    HE2  PHE  13           HE2      PHE  13 -12.643   5.125   3.845
   83    HZ   PHE  13           HZ       PHE  13 -11.758   6.313   5.813
   84    H    ARG  14           HN       ARG  14 -10.009   0.360   4.550
   85    HA   ARG  14           HA       ARG  14 -11.913  -0.846   4.295
   86    HB2  ARG  14           HB2      ARG  14 -12.330   1.306   2.274
   87    HB3  ARG  14           HB1      ARG  14 -13.404  -0.081   2.254
   88    HG2  ARG  14           HG2      ARG  14 -14.279   1.867   3.539
   89    HG3  ARG  14           HG1      ARG  14 -14.144   0.380   4.493
   90    HD2  ARG  14           HD2      ARG  14 -12.028   1.181   5.440
   91    HD3  ARG  14           HD1      ARG  14 -12.153   2.656   4.485
   92    HE   ARG  14           HE       ARG  14 -14.415   2.797   5.857
   93   HH11  ARG  14          HH11      ARG  14 -11.213   1.905   6.950
   94   HH12  ARG  14          HH12      ARG  14 -11.453   2.516   8.554
   95   HH21  ARG  14          HH21      ARG  14 -14.743   3.581   7.972
   96   HH22  ARG  14          HH22      ARG  14 -13.471   3.450   9.148
   97    H    ASN  15           HN       ASN  15 -11.224  -0.123   0.906
   98    HA   ASN  15           HA       ASN  15 -10.040  -2.706   0.469
   99    HB2  ASN  15           HB2      ASN  15 -12.571  -2.998   0.332
  100    HB3  ASN  15           HB1      ASN  15 -12.494  -2.018  -1.122
  101   HD21  ASN  15          HD21      ASN  15 -10.065  -4.316  -0.120
  102   HD22  ASN  15          HD22      ASN  15 -10.310  -5.427  -1.414
  103    H    SER  16           HN       SER  16  -9.619   0.300   0.168
  104    HA   SER  16           HA       SER  16  -8.914   0.301  -2.700
  105    HB2  SER  16           HB2      SER  16  -9.454   2.651  -0.859
  106    HB3  SER  16           HB1      SER  16  -9.019   2.769  -2.564
  107    HG   SER  16           HG       SER  16 -11.246   2.911  -2.393
  108    H    GLN  17           HN       GLN  17  -6.783   0.242  -3.144
  109    HA   GLN  17           HA       GLN  17  -4.899   0.143  -1.007
  110    HB2  GLN  17           HB2      GLN  17  -4.653  -1.083  -3.201
  111    HB3  GLN  17           HB1      GLN  17  -4.236   0.461  -3.938
  112    HG2  GLN  17           HG2      GLN  17  -2.410   0.649  -2.220
  113    HG3  GLN  17           HG1      GLN  17  -2.739  -1.022  -1.797
  114   HE21  GLN  17          HE21      GLN  17  -2.287  -2.664  -3.383
  115   HE22  GLN  17          HE22      GLN  17  -1.173  -2.355  -4.664
  116    H    ILE  18           HN       ILE  18  -4.094   1.810   0.029
  117    HA   ILE  18           HA       ILE  18  -4.217   4.435  -1.234
  118    HB   ILE  18           HB       ILE  18  -3.665   5.269   1.101
  119   HG12  ILE  18          HG12      ILE  18  -4.585   2.502   1.865
  120   HG13  ILE  18          HG11      ILE  18  -2.918   3.046   1.972
  121   HG21  ILE  18          HG21      ILE  18  -5.859   5.461   0.086
  122   HG22  ILE  18          HG22      ILE  18  -6.008   5.081   1.800
  123   HG23  ILE  18          HG23      ILE  18  -6.252   3.818   0.594
  124   HD11  ILE  18          HD11      ILE  18  -3.585   4.734   3.591
  125   HD12  ILE  18          HD12      ILE  18  -4.037   3.111   4.118
  126   HD13  ILE  18          HD13      ILE  18  -5.259   4.195   3.456
  127    H    CYS  19           HN       CYS  19  -1.986   2.034  -0.333
  128    HA   CYS  19           HA       CYS  19   0.054   3.304  -1.785
  129    HB2  CYS  19           HB2      CYS  19   1.639   3.861  -0.141
  130    HB3  CYS  19           HB1      CYS  19   0.135   4.600   0.382
  131    H    HIS  20           HN       HIS  20   2.141   2.092  -1.521
  132    HA   HIS  20           HA       HIS  20   1.745  -0.680  -0.691
  133    HB2  HIS  20           HB2      HIS  20   2.868  -1.504  -2.694
  134    HB3  HIS  20           HB1      HIS  20   1.403  -0.638  -3.122
  135    HD1  HIS  20           HD1      HIS  20   4.962  -0.815  -3.859
  136    HD2  HIS  20           HD2      HIS  20   1.964   2.047  -4.130
  137    HE1  HIS  20           HE1      HIS  20   5.861   0.962  -5.388
  138    HE2  HIS  20           HE2      HIS  20   4.055   2.712  -5.502
  139    H    CYS  21           HN       CYS  21   3.889  -1.787  -0.506
  140    HA   CYS  21           HA       CYS  21   5.812   0.145   0.551
  141    HB2  CYS  21           HB2      CYS  21   5.317  -2.765   0.979
  142    HB3  CYS  21           HB1      CYS  21   6.922  -2.133   1.293
  143    H    CYS  22           HN       CYS  22   7.621   0.581  -0.397
  144    HA   CYS  22           HA       CYS  22   8.119  -0.005  -3.069
  145    HB2  CYS  22           HB2      CYS  22   9.322   1.560  -0.957
  146    HB3  CYS  22           HB1      CYS  22  10.550   0.801  -1.961
  147    HN1  NH2  23           HN1      NH2  23   9.583  -1.276  -0.145
  148    HN2  NH2  23           HN2      NH2  23  10.373  -2.608  -0.901
  Start of MODEL    9
    1    H1   MET   1           HT1      MET   1   3.580   5.394  -4.610
    2    H2   MET   1           HT2      MET   1   2.371   6.572  -4.547
    3    H3   MET   1           HT3      MET   1   2.040   4.994  -4.047
    4    HA   MET   1           HA       MET   1   3.947   6.841  -2.745
    5    HB2  MET   1           HB2      MET   1   1.561   7.468  -2.465
    6    HB3  MET   1           HB1      MET   1   1.236   5.867  -1.822
    7    HG2  MET   1           HG2      MET   1   2.780   6.328   0.036
    8    HG3  MET   1           HG1      MET   1   3.036   7.945  -0.610
    9    HE1  MET   1           HE1      MET   1   0.051   8.629  -1.650
   10    HE2  MET   1           HE2      MET   1   1.148   9.748  -0.841
   11    HE3  MET   1           HE3      MET   1  -0.502   9.550  -0.252
   12    H    CYS   2           HN       CYS   2   5.536   5.715  -1.878
   13    HA   CYS   2           HA       CYS   2   5.132   2.922  -1.174
   14    HB2  CYS   2           HB2      CYS   2   7.587   4.636  -1.376
   15    HB3  CYS   2           HB1      CYS   2   7.613   3.000  -0.738
   16    H    CYS   3           HN       CYS   3   4.959   2.162   0.792
   17    HA   CYS   3           HA       CYS   3   5.393   3.981   3.062
   18    HB2  CYS   3           HB2      CYS   3   3.432   1.737   2.645
   19    HB3  CYS   3           HB1      CYS   3   3.737   2.450   4.225
   20    H    GLY   4           HN       GLY   4   7.284   1.942   1.707
   21    HA2  GLY   4           HA2      GLY   4   8.648   1.135   3.962
   22    HA3  GLY   4           HA1      GLY   4   7.584  -0.191   3.542
   23    H    GLU   5           HN       GLU   5  10.529   1.321   2.952
   24    HA   GLU   5           HA       GLU   5  11.002   0.265   0.335
   25    HB2  GLU   5           HB2      GLU   5  12.012   2.354   1.074
   26    HB3  GLU   5           HB1      GLU   5  12.836   1.514   2.378
   27    HG2  GLU   5           HG2      GLU   5  14.112   0.235   0.727
   28    HG3  GLU   5           HG1      GLU   5  13.309   1.129  -0.565
   29    H    GLY   6           HN       GLY   6  11.792  -1.666  -0.168
   30    HA2  GLY   6           HA2      GLY   6  12.884  -3.697   0.049
   31    HA3  GLY   6           HA1      GLY   6  13.408  -3.211   1.659
   32    H    SER   7           HN       SER   7  10.133  -2.742   1.138
   33    HA   SER   7           HA       SER   7   9.474  -5.212   2.577
   34    HB2  SER   7           HB2      SER   7   8.265  -2.460   2.901
   35    HB3  SER   7           HB1      SER   7   7.813  -3.904   3.814
   36    HG   SER   7           HG       SER   7  10.201  -3.898   4.363
   37    H    SER   8           HN       SER   8   7.236  -5.945   2.276
   38    HA   SER   8           HA       SER   8   6.123  -5.118  -0.324
   39    HB2  SER   8           HB2      SER   8   7.282  -7.372  -0.294
   40    HB3  SER   8           HB1      SER   8   6.024  -7.919   0.812
   41    HG   SER   8           HG       SER   8   4.662  -8.044  -0.790
   42    H    CYS   9           HN       CYS   9   5.364  -3.945   2.039
   43    HA   CYS   9           HA       CYS   9   2.803  -5.116   2.819
   44    HB2  CYS   9           HB2      CYS   9   3.169  -3.038   4.486
   45    HB3  CYS   9           HB1      CYS   9   3.852  -4.638   4.775
   46    HA   PRO  10           HA       PRO  10   1.060  -1.442   0.834
   47    HB2  PRO  10           HB2      PRO  10  -1.052  -2.486  -0.323
   48    HB3  PRO  10           HB1      PRO  10   0.555  -2.725  -1.013
   49    HG2  PRO  10           HG2      PRO  10  -1.120  -4.609   0.574
   50    HG3  PRO  10           HG1      PRO  10  -0.057  -4.936  -0.805
   51    HD2  PRO  10           HD2      PRO  10   0.599  -5.276   1.907
   52    HD3  PRO  10           HD1      PRO  10   1.737  -5.253   0.552
   53    H    LYS  11           HN       LYS  11  -0.870  -0.276   1.294
   54    HA   LYS  11           HA       LYS  11  -2.310  -1.300   3.651
   55    HB2  LYS  11           HB2      LYS  11  -1.502   1.562   3.084
   56    HB3  LYS  11           HB1      LYS  11  -2.487   1.037   4.438
   57    HG2  LYS  11           HG2      LYS  11  -0.587  -0.325   5.247
   58    HG3  LYS  11           HG1      LYS  11   0.386   0.319   3.930
   59    HD2  LYS  11           HD2      LYS  11   0.788   1.511   6.038
   60    HD3  LYS  11           HD1      LYS  11   0.135   2.570   4.787
   61    HE2  LYS  11           HE2      LYS  11  -2.072   2.438   5.781
   62    HE3  LYS  11           HE1      LYS  11  -1.498   1.278   6.977
   63    HZ1  LYS  11           HZ1      LYS  11  -0.043   2.967   7.878
   64    HZ2  LYS  11           HZ2      LYS  11  -1.643   3.513   7.882
   65    HZ3  LYS  11           HZ3      LYS  11  -0.561   4.082   6.716
   66    H    TYR  12           HN       TYR  12  -4.511  -1.043   3.646
   67    HA   TYR  12           HA       TYR  12  -5.644   0.193   1.234
   68    HB2  TYR  12           HB2      TYR  12  -6.322  -2.428   2.504
   69    HB3  TYR  12           HB1      TYR  12  -7.501  -1.568   1.528
   70    HD1  TYR  12           HD1      TYR  12  -3.891  -2.541   1.264
   71    HD2  TYR  12           HD2      TYR  12  -7.683  -2.253  -0.621
   72    HE1  TYR  12           HE1      TYR  12  -2.953  -3.574  -0.756
   73    HE2  TYR  12           HE2      TYR  12  -6.762  -3.277  -2.653
   74    HH   TYR  12           HH       TYR  12  -3.820  -4.879  -2.735
   75    H    PHE  13           HN       PHE  13  -7.523   1.251   1.412
   76    HA   PHE  13           HA       PHE  13  -8.631   1.631   4.114
   77    HB2  PHE  13           HB2      PHE  13  -7.632   3.653   2.965
   78    HB3  PHE  13           HB1      PHE  13  -8.877   3.494   1.738
   79    HD1  PHE  13           HD1      PHE  13 -11.264   3.777   2.388
   80    HD2  PHE  13           HD2      PHE  13  -8.045   4.680   5.010
   81    HE1  PHE  13           HE1      PHE  13 -12.773   5.156   3.755
   82    HE2  PHE  13           HE2      PHE  13  -9.541   6.054   6.387
   83    HZ   PHE  13           HZ       PHE  13 -11.912   6.296   5.763
   84    H    ARG  14           HN       ARG  14 -10.420   0.465   4.310
   85    HA   ARG  14           HA       ARG  14 -12.314  -0.696   3.858
   86    HB2  ARG  14           HB2      ARG  14 -12.438   1.307   1.623
   87    HB3  ARG  14           HB1      ARG  14 -13.614   0.014   1.748
   88    HG2  ARG  14           HG2      ARG  14 -14.342   0.814   3.907
   89    HG3  ARG  14           HG1      ARG  14 -13.067   2.040   3.925
   90    HD2  ARG  14           HD2      ARG  14 -15.130   3.113   3.330
   91    HD3  ARG  14           HD1      ARG  14 -14.112   3.053   1.895
   92    HE   ARG  14           HE       ARG  14 -15.524   1.314   1.028
   93   HH11  ARG  14          HH11      ARG  14 -16.734   2.883   3.915
   94   HH12  ARG  14          HH12      ARG  14 -18.385   2.453   3.607
   95   HH21  ARG  14          HH21      ARG  14 -17.701   0.733   0.633
   96   HH22  ARG  14          HH22      ARG  14 -18.933   1.232   1.748
   97    H    ASN  15           HN       ASN  15 -11.297  -0.130   0.528
   98    HA   ASN  15           HA       ASN  15 -10.022  -2.694   0.333
   99    HB2  ASN  15           HB2      ASN  15 -12.511  -3.096   0.007
  100    HB3  ASN  15           HB1      ASN  15 -12.369  -2.161  -1.471
  101   HD21  ASN  15          HD21      ASN  15  -9.902  -4.325  -0.253
  102   HD22  ASN  15          HD22      ASN  15 -10.035  -5.486  -1.522
  103    H    SER  16           HN       SER  16  -9.549   0.229  -0.005
  104    HA   SER  16           HA       SER  16  -8.665   0.230  -2.824
  105    HB2  SER  16           HB2      SER  16  -9.167   2.602  -1.001
  106    HB3  SER  16           HB1      SER  16  -8.734   2.675  -2.709
  107    HG   SER  16           HG       SER  16 -10.971   1.160  -2.070
  108    H    GLN  17           HN       GLN  17  -6.505   0.021  -3.085
  109    HA   GLN  17           HA       GLN  17  -4.727   0.033  -0.864
  110    HB2  GLN  17           HB2      GLN  17  -4.348  -1.226  -3.010
  111    HB3  GLN  17           HB1      GLN  17  -3.962   0.312  -3.777
  112    HG2  GLN  17           HG2      GLN  17  -2.192   0.604  -2.018
  113    HG3  GLN  17           HG1      GLN  17  -2.483  -1.062  -1.553
  114   HE21  GLN  17          HE21      GLN  17  -1.990  -2.731  -3.112
  115   HE22  GLN  17          HE22      GLN  17  -0.825  -2.433  -4.350
  116    H    ILE  18           HN       ILE  18  -4.066   1.768   0.187
  117    HA   ILE  18           HA       ILE  18  -4.223   4.364  -1.126
  118    HB   ILE  18           HB       ILE  18  -3.701   5.213   1.241
  119   HG12  ILE  18          HG12      ILE  18  -4.710   2.459   1.941
  120   HG13  ILE  18          HG11      ILE  18  -3.041   2.976   2.133
  121   HG21  ILE  18          HG21      ILE  18  -6.295   3.828   0.618
  122   HG22  ILE  18          HG22      ILE  18  -5.841   5.461   0.129
  123   HG23  ILE  18          HG23      ILE  18  -6.073   5.085   1.835
  124   HD11  ILE  18          HD11      ILE  18  -5.419   4.192   3.498
  125   HD12  ILE  18          HD12      ILE  18  -3.729   4.632   3.748
  126   HD13  ILE  18          HD13      ILE  18  -4.303   3.033   4.216
  127    H    CYS  19           HN       CYS  19  -1.937   2.066  -0.133
  128    HA   CYS  19           HA       CYS  19   0.085   3.367  -1.585
  129    HB2  CYS  19           HB2      CYS  19   1.637   3.983   0.049
  130    HB3  CYS  19           HB1      CYS  19   0.117   4.667   0.602
  131    H    HIS  20           HN       HIS  20   2.133   2.137  -1.421
  132    HA   HIS  20           HA       HIS  20   1.727  -0.619  -0.533
  133    HB2  HIS  20           HB2      HIS  20   2.754  -1.489  -2.545
  134    HB3  HIS  20           HB1      HIS  20   1.332  -0.553  -2.964
  135    HD1  HIS  20           HD1      HIS  20   4.811  -0.978  -3.806
  136    HD2  HIS  20           HD2      HIS  20   2.060   2.125  -3.948
  137    HE1  HIS  20           HE1      HIS  20   5.804   0.730  -5.362
  138    HE2  HIS  20           HE2      HIS  20   4.016   2.493  -5.602
  139    H    CYS  21           HN       CYS  21   3.852  -1.768  -0.397
  140    HA   CYS  21           HA       CYS  21   5.823   0.126   0.633
  141    HB2  CYS  21           HB2      CYS  21   5.248  -2.754   1.061
  142    HB3  CYS  21           HB1      CYS  21   6.902  -2.221   1.283
  143    H    CYS  22           HN       CYS  22   7.578   0.587  -0.380
  144    HA   CYS  22           HA       CYS  22   7.945   0.095  -3.075
  145    HB2  CYS  22           HB2      CYS  22   9.217   1.600  -0.998
  146    HB3  CYS  22           HB1      CYS  22  10.439   0.824  -1.993
  147    HN1  NH2  23           HN1      NH2  23   9.487  -1.386  -0.297
  148    HN2  NH2  23           HN2      NH2  23  10.264  -2.654  -1.175
  Start of MODEL   10
    1    H1   MET   1           HT1      MET   1   3.666   5.364  -4.622
    2    H2   MET   1           HT2      MET   1   2.526   6.607  -4.546
    3    H3   MET   1           HT3      MET   1   2.114   5.047  -4.037
    4    HA   MET   1           HA       MET   1   4.129   6.800  -2.764
    5    HB2  MET   1           HB2      MET   1   1.799   7.548  -2.416
    6    HB3  MET   1           HB1      MET   1   1.384   5.949  -1.819
    7    HG2  MET   1           HG2      MET   1   1.671   7.393   0.043
    8    HG3  MET   1           HG1      MET   1   3.018   6.261   0.011
    9    HE1  MET   1           HE1      MET   1   3.301  10.703  -1.212
   10    HE2  MET   1           HE2      MET   1   1.858   9.959  -0.526
   11    HE3  MET   1           HE3      MET   1   2.391   9.518  -2.147
   12    H    CYS   2           HN       CYS   2   5.663   5.652  -1.853
   13    HA   CYS   2           HA       CYS   2   5.198   2.861  -1.173
   14    HB2  CYS   2           HB2      CYS   2   7.685   4.546  -1.272
   15    HB3  CYS   2           HB1      CYS   2   7.668   2.904  -0.651
   16    H    CYS   3           HN       CYS   3   4.852   2.141   0.787
   17    HA   CYS   3           HA       CYS   3   5.235   3.967   3.051
   18    HB2  CYS   3           HB2      CYS   3   3.313   1.714   2.559
   19    HB3  CYS   3           HB1      CYS   3   3.601   2.339   4.178
   20    H    GLY   4           HN       GLY   4   7.186   1.944   1.763
   21    HA2  GLY   4           HA2      GLY   4   8.599   1.297   4.018
   22    HA3  GLY   4           HA1      GLY   4   7.561  -0.081   3.718
   23    H    GLU   5           HN       GLU   5  10.489   1.387   3.013
   24    HA   GLU   5           HA       GLU   5  10.934   0.153   0.463
   25    HB2  GLU   5           HB2      GLU   5  12.030   2.244   1.009
   26    HB3  GLU   5           HB1      GLU   5  12.793   1.512   2.412
   27    HG2  GLU   5           HG2      GLU   5  14.055   0.025   0.935
   28    HG3  GLU   5           HG1      GLU   5  13.305   0.793  -0.463
   29    H    GLY   6           HN       GLY   6  11.844  -1.774   0.051
   30    HA2  GLY   6           HA2      GLY   6  12.955  -3.776   0.433
   31    HA3  GLY   6           HA1      GLY   6  13.306  -3.240   2.071
   32    H    SER   7           HN       SER   7  10.090  -2.843   1.230
   33    HA   SER   7           HA       SER   7   9.325  -5.363   2.517
   34    HB2  SER   7           HB2      SER   7   8.171  -2.612   2.982
   35    HB3  SER   7           HB1      SER   7   7.579  -4.106   3.716
   36    HG   SER   7           HG       SER   7  10.111  -4.094   4.253
   37    H    SER   8           HN       SER   8   7.026  -5.946   2.101
   38    HA   SER   8           HA       SER   8   6.095  -4.950  -0.509
   39    HB2  SER   8           HB2      SER   8   7.114  -7.271  -0.539
   40    HB3  SER   8           HB1      SER   8   5.781  -7.788   0.491
   41    HG   SER   8           HG       SER   8   4.360  -7.019  -1.203
   42    H    CYS   9           HN       CYS   9   5.373  -3.991   2.054
   43    HA   CYS   9           HA       CYS   9   2.751  -5.046   2.695
   44    HB2  CYS   9           HB2      CYS   9   3.103  -2.987   4.378
   45    HB3  CYS   9           HB1      CYS   9   3.780  -4.587   4.667
   46    HA   PRO  10           HA       PRO  10   1.016  -1.384   0.713
   47    HB2  PRO  10           HB2      PRO  10  -1.098  -2.447  -0.427
   48    HB3  PRO  10           HB1      PRO  10   0.506  -2.681  -1.125
   49    HG2  PRO  10           HG2      PRO  10  -1.144  -4.571   0.484
   50    HG3  PRO  10           HG1      PRO  10  -0.087  -4.894  -0.899
   51    HD2  PRO  10           HD2      PRO  10   0.581  -5.215   1.806
   52    HD3  PRO  10           HD1      PRO  10   1.714  -5.186   0.446
   53    H    LYS  11           HN       LYS  11  -0.806  -0.174   1.244
   54    HA   LYS  11           HA       LYS  11  -2.252  -1.170   3.607
   55    HB2  LYS  11           HB2      LYS  11  -1.454   1.681   2.988
   56    HB3  LYS  11           HB1      LYS  11  -2.380   1.163   4.386
   57    HG2  LYS  11           HG2      LYS  11   0.462   0.397   3.770
   58    HG3  LYS  11           HG1      LYS  11  -0.056   1.572   4.970
   59    HD2  LYS  11           HD2      LYS  11  -0.777  -1.358   4.999
   60    HD3  LYS  11           HD1      LYS  11   0.526  -0.634   5.939
   61    HE2  LYS  11           HE2      LYS  11  -1.097   0.777   7.107
   62    HE3  LYS  11           HE1      LYS  11  -2.399   0.077   6.150
   63    HZ1  LYS  11           HZ1      LYS  11  -0.639  -1.467   7.972
   64    HZ2  LYS  11           HZ2      LYS  11  -1.992  -2.053   7.143
   65    HZ3  LYS  11           HZ3      LYS  11  -2.185  -0.914   8.375
   66    H    TYR  12           HN       TYR  12  -4.455  -0.937   3.597
   67    HA   TYR  12           HA       TYR  12  -5.602   0.304   1.191
   68    HB2  TYR  12           HB2      TYR  12  -6.332  -2.311   2.470
   69    HB3  TYR  12           HB1      TYR  12  -7.410  -1.467   1.371
   70    HD1  TYR  12           HD1      TYR  12  -7.345  -2.030  -0.836
   71    HD2  TYR  12           HD2      TYR  12  -3.871  -2.658   1.520
   72    HE1  TYR  12           HE1      TYR  12  -6.243  -3.105  -2.753
   73    HE2  TYR  12           HE2      TYR  12  -2.766  -3.731  -0.380
   74    HH   TYR  12           HH       TYR  12  -3.367  -4.899  -2.441
   75    H    PHE  13           HN       PHE  13  -7.467   1.372   1.386
   76    HA   PHE  13           HA       PHE  13  -8.515   1.767   4.100
   77    HB2  PHE  13           HB2      PHE  13  -7.725   3.762   2.720
   78    HB3  PHE  13           HB1      PHE  13  -9.075   3.446   1.647
   79    HD1  PHE  13           HD1      PHE  13 -11.421   3.424   2.725
   80    HD2  PHE  13           HD2      PHE  13  -7.971   5.114   4.540
   81    HE1  PHE  13           HE1      PHE  13 -12.858   4.804   4.160
   82    HE2  PHE  13           HE2      PHE  13  -9.397   6.492   5.985
   83    HZ   PHE  13           HZ       PHE  13 -11.850   6.343   5.799
   84    H    ARG  14           HN       ARG  14 -10.094   0.380   4.446
   85    HA   ARG  14           HA       ARG  14 -11.850  -1.015   4.185
   86    HB2  ARG  14           HB2      ARG  14 -12.449   1.091   2.181
   87    HB3  ARG  14           HB1      ARG  14 -13.348  -0.411   2.065
   88    HG2  ARG  14           HG2      ARG  14 -14.479   1.383   3.394
   89    HG3  ARG  14           HG1      ARG  14 -14.238  -0.140   4.269
   90    HD2  ARG  14           HD2      ARG  14 -12.165   0.855   5.266
   91    HD3  ARG  14           HD1      ARG  14 -12.599   2.388   4.516
   92    HE   ARG  14           HE       ARG  14 -14.757   2.088   5.893
   93   HH11  ARG  14          HH11      ARG  14 -11.558   1.082   6.901
   94   HH12  ARG  14          HH12      ARG  14 -11.907   1.225   8.593
   95   HH21  ARG  14          HH21      ARG  14 -15.208   2.294   8.132
   96   HH22  ARG  14          HH22      ARG  14 -13.968   1.923   9.291
   97    H    ASN  15           HN       ASN  15 -11.251  -0.335   0.768
   98    HA   ASN  15           HA       ASN  15  -9.915  -2.882   0.449
   99    HB2  ASN  15           HB2      ASN  15 -12.411  -3.232   0.171
  100    HB3  ASN  15           HB1      ASN  15 -12.295  -2.234  -1.267
  101   HD21  ASN  15          HD21      ASN  15  -9.837  -4.485  -0.205
  102   HD22  ASN  15          HD22      ASN  15 -10.024  -5.593  -1.516
  103    H    SER  16           HN       SER  16  -9.695   0.210   0.051
  104    HA   SER  16           HA       SER  16  -8.801   0.148  -2.759
  105    HB2  SER  16           HB2      SER  16  -9.476   2.522  -1.000
  106    HB3  SER  16           HB1      SER  16  -8.996   2.602  -2.695
  107    HG   SER  16           HG       SER  16 -10.900   1.793  -3.299
  108    H    GLN  17           HN       GLN  17  -6.667   0.133  -3.113
  109    HA   GLN  17           HA       GLN  17  -4.859   0.144  -0.918
  110    HB2  GLN  17           HB2      GLN  17  -4.536  -1.089  -3.119
  111    HB3  GLN  17           HB1      GLN  17  -4.082   0.463  -3.816
  112    HG2  GLN  17           HG2      GLN  17  -2.347   0.627  -2.001
  113    HG3  GLN  17           HG1      GLN  17  -2.693  -1.053  -1.625
  114   HE21  GLN  17          HE21      GLN  17  -2.175  -2.663  -3.228
  115   HE22  GLN  17          HE22      GLN  17  -0.986  -2.330  -4.433
  116    H    ILE  18           HN       ILE  18  -3.921   1.806   0.036
  117    HA   ILE  18           HA       ILE  18  -4.155   4.423  -1.251
  118    HB   ILE  18           HB       ILE  18  -3.692   5.284   1.114
  119   HG12  ILE  18          HG12      ILE  18  -4.668   2.515   1.804
  120   HG13  ILE  18          HG11      ILE  18  -3.023   3.077   2.052
  121   HG21  ILE  18          HG21      ILE  18  -5.823   5.490  -0.041
  122   HG22  ILE  18          HG22      ILE  18  -6.074   5.134   1.668
  123   HG23  ILE  18          HG23      ILE  18  -6.262   3.859   0.465
  124   HD11  ILE  18          HD11      ILE  18  -5.495   4.182   3.340
  125   HD12  ILE  18          HD12      ILE  18  -3.846   4.750   3.614
  126   HD13  ILE  18          HD13      ILE  18  -4.312   3.118   4.097
  127    H    CYS  19           HN       CYS  19  -1.913   2.086  -0.276
  128    HA   CYS  19           HA       CYS  19   0.137   3.364  -1.703
  129    HB2  CYS  19           HB2      CYS  19   1.735   3.845  -0.018
  130    HB3  CYS  19           HB1      CYS  19   0.259   4.690   0.420
  131    H    HIS  20           HN       HIS  20   2.125   2.082  -1.654
  132    HA   HIS  20           HA       HIS  20   1.727  -0.653  -0.679
  133    HB2  HIS  20           HB2      HIS  20   2.604  -1.625  -2.645
  134    HB3  HIS  20           HB1      HIS  20   1.408  -0.468  -3.193
  135    HD1  HIS  20           HD1      HIS  20   4.592  -1.643  -4.066
  136    HD2  HIS  20           HD2      HIS  20   2.923   2.146  -3.806
  137    HE1  HIS  20           HE1      HIS  20   6.050  -0.164  -5.475
  138    HE2  HIS  20           HE2      HIS  20   4.896   2.074  -5.471
  139    H    CYS  21           HN       CYS  21   3.867  -1.798  -0.502
  140    HA   CYS  21           HA       CYS  21   5.804   0.128   0.534
  141    HB2  CYS  21           HB2      CYS  21   5.262  -2.756   1.000
  142    HB3  CYS  21           HB1      CYS  21   6.903  -2.188   1.241
  143    H    CYS  22           HN       CYS  22   7.645   0.521  -0.365
  144    HA   CYS  22           HA       CYS  22   8.092   0.047  -3.064
  145    HB2  CYS  22           HB2      CYS  22   9.343   1.499  -0.914
  146    HB3  CYS  22           HB1      CYS  22  10.560   0.733  -1.927
  147    HN1  NH2  23           HN1      NH2  23   9.564  -1.415  -0.230
  148    HN2  NH2  23           HN2      NH2  23  10.313  -2.721  -1.072
  Start of MODEL   11
    1    H1   MET   1           HT1      MET   1   2.041   4.873  -4.178
    2    H2   MET   1           HT2      MET   1   3.612   5.213  -4.701
    3    H3   MET   1           HT3      MET   1   2.459   6.447  -4.638
    4    HA   MET   1           HA       MET   1   4.002   6.605  -2.794
    5    HB2  MET   1           HB2      MET   1   1.658   7.345  -2.499
    6    HB3  MET   1           HB1      MET   1   1.229   5.730  -1.956
    7    HG2  MET   1           HG2      MET   1   1.455   7.027  -0.017
    8    HG3  MET   1           HG1      MET   1   2.902   6.033  -0.104
    9    HE1  MET   1           HE1      MET   1   2.703  10.549  -0.971
   10    HE2  MET   1           HE2      MET   1   1.358   9.560  -0.408
   11    HE3  MET   1           HE3      MET   1   1.962   9.370  -2.052
   12    H    CYS   2           HN       CYS   2   5.490   5.442  -1.815
   13    HA   CYS   2           HA       CYS   2   4.965   2.654  -1.184
   14    HB2  CYS   2           HB2      CYS   2   7.446   4.326  -1.202
   15    HB3  CYS   2           HB1      CYS   2   7.416   2.736  -0.464
   16    H    CYS   3           HN       CYS   3   4.429   1.943   0.727
   17    HA   CYS   3           HA       CYS   3   4.203   3.682   2.982
   18    HB2  CYS   3           HB2      CYS   3   4.131   0.728   3.308
   19    HB3  CYS   3           HB1      CYS   3   3.095   1.955   4.020
   20    H    GLY   4           HN       GLY   4   6.577   1.443   1.787
   21    HA2  GLY   4           HA2      GLY   4   8.551   2.331   3.567
   22    HA3  GLY   4           HA1      GLY   4   7.921   0.787   4.115
   23    H    GLU   5           HN       GLU   5  10.522   1.778   2.905
   24    HA   GLU   5           HA       GLU   5  10.773   0.277   0.471
   25    HB2  GLU   5           HB2      GLU   5  13.081   0.988   0.485
   26    HB3  GLU   5           HB1      GLU   5  12.038   2.350   0.862
   27    HG2  GLU   5           HG2      GLU   5  12.563   2.092   3.235
   28    HG3  GLU   5           HG1      GLU   5  13.622   0.737   2.840
   29    H    GLY   6           HN       GLY   6  12.105  -1.530   0.159
   30    HA2  GLY   6           HA2      GLY   6  13.096  -3.536   0.688
   31    HA3  GLY   6           HA1      GLY   6  13.316  -2.933   2.321
   32    H    SER   7           HN       SER   7  10.141  -2.709   1.226
   33    HA   SER   7           HA       SER   7   9.413  -5.158   2.664
   34    HB2  SER   7           HB2      SER   7   8.121  -2.439   2.892
   35    HB3  SER   7           HB1      SER   7   7.611  -3.901   3.744
   36    HG   SER   7           HG       SER   7  10.264  -2.995   3.977
   37    H    SER   8           HN       SER   8   7.237  -5.940   2.178
   38    HA   SER   8           HA       SER   8   6.240  -5.108  -0.464
   39    HB2  SER   8           HB2      SER   8   6.336  -7.911   0.674
   40    HB3  SER   8           HB1      SER   8   5.669  -7.465  -0.895
   41    HG   SER   8           HG       SER   8   8.022  -6.466  -0.984
   42    H    CYS   9           HN       CYS   9   5.370  -4.044   1.937
   43    HA   CYS   9           HA       CYS   9   2.800  -5.278   2.561
   44    HB2  CYS   9           HB2      CYS   9   3.039  -3.270   4.300
   45    HB3  CYS   9           HB1      CYS   9   3.813  -4.832   4.549
   46    HA   PRO  10           HA       PRO  10   1.053  -1.570   0.636
   47    HB2  PRO  10           HB2      PRO  10  -1.027  -2.600  -0.595
   48    HB3  PRO  10           HB1      PRO  10   0.592  -2.784  -1.276
   49    HG2  PRO  10           HG2      PRO  10  -1.062  -4.758   0.227
   50    HG3  PRO  10           HG1      PRO  10   0.005  -5.011  -1.165
   51    HD2  PRO  10           HD2      PRO  10   0.678  -5.474   1.514
   52    HD3  PRO  10           HD1      PRO  10   1.822  -5.322   0.171
   53    H    LYS  11           HN       LYS  11  -0.690  -0.356   1.301
   54    HA   LYS  11           HA       LYS  11  -2.226  -1.542   3.513
   55    HB2  LYS  11           HB2      LYS  11  -1.333   1.328   3.169
   56    HB3  LYS  11           HB1      LYS  11  -2.369   0.746   4.460
   57    HG2  LYS  11           HG2      LYS  11  -0.543  -0.718   5.235
   58    HG3  LYS  11           HG1      LYS  11   0.486  -0.050   3.974
   59    HD2  LYS  11           HD2      LYS  11   0.978   1.074   6.030
   60    HD3  LYS  11           HD1      LYS  11   0.144   2.203   4.961
   61    HE2  LYS  11           HE2      LYS  11  -0.694   2.348   7.259
   62    HE3  LYS  11           HE1      LYS  11  -1.948   1.806   6.149
   63    HZ1  LYS  11           HZ1      LYS  11  -0.337   0.001   7.866
   64    HZ2  LYS  11           HZ2      LYS  11  -1.653  -0.435   6.899
   65    HZ3  LYS  11           HZ3      LYS  11  -1.887   0.554   8.247
   66    H    TYR  12           HN       TYR  12  -4.399  -1.292   3.488
   67    HA   TYR  12           HA       TYR  12  -5.506   0.205   1.217
   68    HB2  TYR  12           HB2      TYR  12  -6.249  -2.504   2.250
   69    HB3  TYR  12           HB1      TYR  12  -7.404  -1.527   1.356
   70    HD1  TYR  12           HD1      TYR  12  -7.571  -1.921  -0.869
   71    HD2  TYR  12           HD2      TYR  12  -3.841  -2.630   1.028
   72    HE1  TYR  12           HE1      TYR  12  -6.655  -2.738  -2.995
   73    HE2  TYR  12           HE2      TYR  12  -2.910  -3.459  -1.085
   74    HH   TYR  12           HH       TYR  12  -4.575  -3.081  -4.091
   75    H    PHE  13           HN       PHE  13  -7.296   1.355   1.533
   76    HA   PHE  13           HA       PHE  13  -8.322   1.555   4.280
   77    HB2  PHE  13           HB2      PHE  13  -7.409   3.625   3.140
   78    HB3  PHE  13           HB1      PHE  13  -8.720   3.484   1.980
   79    HD1  PHE  13           HD1      PHE  13  -7.711   4.626   5.205
   80    HD2  PHE  13           HD2      PHE  13 -11.083   3.667   2.803
   81    HE1  PHE  13           HE1      PHE  13  -9.144   5.932   6.707
   82    HE2  PHE  13           HE2      PHE  13 -12.529   4.975   4.299
   83    HZ   PHE  13           HZ       PHE  13 -11.561   6.115   6.258
   84    H    ARG  14           HN       ARG  14 -10.004   0.246   4.487
   85    HA   ARG  14           HA       ARG  14 -11.865  -0.977   4.066
   86    HB2  ARG  14           HB2      ARG  14 -12.259   1.193   2.020
   87    HB3  ARG  14           HB1      ARG  14 -13.386  -0.139   2.179
   88    HG2  ARG  14           HG2      ARG  14 -13.933   0.521   4.433
   89    HG3  ARG  14           HG1      ARG  14 -12.662   1.751   4.427
   90    HD2  ARG  14           HD2      ARG  14 -14.839   2.787   4.072
   91    HD3  ARG  14           HD1      ARG  14 -13.837   2.948   2.632
   92    HE   ARG  14           HE       ARG  14 -15.741   0.732   2.699
   93   HH11  ARG  14          HH11      ARG  14 -14.952   3.946   1.568
   94   HH12  ARG  14          HH12      ARG  14 -16.085   3.902   0.256
   95   HH21  ARG  14          HH21      ARG  14 -17.232   0.664   0.966
   96   HH22  ARG  14          HH22      ARG  14 -17.384   2.036  -0.086
   97    H    ASN  15           HN       ASN  15 -11.218  -0.024   0.739
   98    HA   ASN  15           HA       ASN  15  -9.976  -2.557   0.132
   99    HB2  ASN  15           HB2      ASN  15 -12.451  -2.919  -0.041
  100    HB3  ASN  15           HB1      ASN  15 -12.480  -1.711  -1.314
  101   HD21  ASN  15          HD21      ASN  15  -9.889  -4.005  -0.882
  102   HD22  ASN  15          HD22      ASN  15 -10.206  -4.920  -2.310
  103    H    SER  16           HN       SER  16  -9.483   0.423   0.108
  104    HA   SER  16           HA       SER  16  -8.720   0.656  -2.735
  105    HB2  SER  16           HB2      SER  16 -10.347   2.373  -1.875
  106    HB3  SER  16           HB1      SER  16  -9.106   2.910  -0.748
  107    HG   SER  16           HG       SER  16  -9.308   3.280  -3.490
  108    H    GLN  17           HN       GLN  17  -6.585   0.602  -3.139
  109    HA   GLN  17           HA       GLN  17  -4.755   0.252  -0.970
  110    HB2  GLN  17           HB2      GLN  17  -4.506  -0.820  -3.231
  111    HB3  GLN  17           HB1      GLN  17  -4.058   0.759  -3.867
  112    HG2  GLN  17           HG2      GLN  17  -2.201   0.818  -2.222
  113    HG3  GLN  17           HG1      GLN  17  -2.597  -0.833  -1.777
  114   HE21  GLN  17          HE21      GLN  17  -2.241  -2.509  -3.353
  115   HE22  GLN  17          HE22      GLN  17  -1.124  -2.262  -4.645
  116    H    ILE  18           HN       ILE  18  -4.021   1.847   0.233
  117    HA   ILE  18           HA       ILE  18  -4.020   4.553  -0.828
  118    HB   ILE  18           HB       ILE  18  -3.370   5.144   1.582
  119   HG12  ILE  18          HG12      ILE  18  -4.505   2.395   2.067
  120   HG13  ILE  18          HG11      ILE  18  -2.809   2.811   2.247
  121   HG21  ILE  18          HG21      ILE  18  -5.720   5.097   2.264
  122   HG22  ILE  18          HG22      ILE  18  -6.066   3.970   0.954
  123   HG23  ILE  18          HG23      ILE  18  -5.535   5.610   0.587
  124   HD11  ILE  18          HD11      ILE  18  -3.387   4.364   4.021
  125   HD12  ILE  18          HD12      ILE  18  -3.973   2.739   4.375
  126   HD13  ILE  18          HD13      ILE  18  -5.093   3.974   3.806
  127    H    CYS  19           HN       CYS  19  -1.867   2.021  -0.122
  128    HA   CYS  19           HA       CYS  19   0.203   3.300  -1.524
  129    HB2  CYS  19           HB2      CYS  19   1.864   3.572   0.172
  130    HB3  CYS  19           HB1      CYS  19   0.446   4.491   0.652
  131    H    HIS  20           HN       HIS  20   2.067   1.935  -1.721
  132    HA   HIS  20           HA       HIS  20   1.698  -0.820  -0.792
  133    HB2  HIS  20           HB2      HIS  20   2.915  -1.513  -2.918
  134    HB3  HIS  20           HB1      HIS  20   1.241  -1.026  -3.094
  135    HD1  HIS  20           HD1      HIS  20   1.095   0.010  -5.324
  136    HD2  HIS  20           HD2      HIS  20   4.447   1.286  -3.228
  137    HE1  HIS  20           HE1      HIS  20   2.176   1.748  -6.775
  138    HE2  HIS  20           HE2      HIS  20   4.267   2.422  -5.547
  139    H    CYS  21           HN       CYS  21   3.819  -1.982  -0.623
  140    HA   CYS  21           HA       CYS  21   5.750  -0.038   0.406
  141    HB2  CYS  21           HB2      CYS  21   5.219  -2.910   0.913
  142    HB3  CYS  21           HB1      CYS  21   6.853  -2.331   1.165
  143    H    CYS  22           HN       CYS  22   7.606   0.375  -0.547
  144    HA   CYS  22           HA       CYS  22   7.996  -0.055  -3.209
  145    HB2  CYS  22           HB2      CYS  22   9.593   0.977  -0.983
  146    HB3  CYS  22           HB1      CYS  22  10.543   0.395  -2.344
  147    HN1  NH2  23           HN1      NH2  23   9.960  -1.595  -0.694
  148    HN2  NH2  23           HN2      NH2  23  10.285  -3.027  -1.589
  Start of MODEL   12
    1    H1   MET   1           HT1      MET   1   2.001   5.000  -4.175
    2    H2   MET   1           HT2      MET   1   3.554   5.396  -4.703
    3    H3   MET   1           HT3      MET   1   2.354   6.579  -4.664
    4    HA   MET   1           HA       MET   1   3.887   6.839  -2.833
    5    HB2  MET   1           HB2      MET   1   1.487   7.453  -2.604
    6    HB3  MET   1           HB1      MET   1   1.174   5.859  -1.933
    7    HG2  MET   1           HG2      MET   1   2.711   6.370  -0.083
    8    HG3  MET   1           HG1      MET   1   2.941   7.981  -0.751
    9    HE1  MET   1           HE1      MET   1  -0.068   8.560  -1.819
   10    HE2  MET   1           HE2      MET   1   0.972   9.745  -1.032
   11    HE3  MET   1           HE3      MET   1  -0.672   9.489  -0.447
   12    H    CYS   2           HN       CYS   2   5.459   5.714  -1.948
   13    HA   CYS   2           HA       CYS   2   5.041   2.922  -1.240
   14    HB2  CYS   2           HB2      CYS   2   7.491   4.627  -1.498
   15    HB3  CYS   2           HB1      CYS   2   7.536   3.041  -0.748
   16    H    CYS   3           HN       CYS   3   5.030   2.123   0.749
   17    HA   CYS   3           HA       CYS   3   5.341   4.002   2.989
   18    HB2  CYS   3           HB2      CYS   3   3.479   1.683   2.581
   19    HB3  CYS   3           HB1      CYS   3   3.789   2.352   4.178
   20    H    GLY   4           HN       GLY   4   7.417   2.196   1.725
   21    HA2  GLY   4           HA2      GLY   4   9.002   1.681   3.787
   22    HA3  GLY   4           HA1      GLY   4   7.923   0.303   3.862
   23    H    GLU   5           HN       GLU   5  10.779   1.486   2.597
   24    HA   GLU   5           HA       GLU   5  10.853  -0.186   0.263
   25    HB2  GLU   5           HB2      GLU   5  13.059   0.599  -0.075
   26    HB3  GLU   5           HB1      GLU   5  12.139   1.967   0.532
   27    HG2  GLU   5           HG2      GLU   5  13.106   1.738   2.704
   28    HG3  GLU   5           HG1      GLU   5  13.891   0.228   2.239
   29    H    GLY   6           HN       GLY   6  12.110  -2.040  -0.022
   30    HA2  GLY   6           HA2      GLY   6  13.097  -4.031   0.606
   31    HA3  GLY   6           HA1      GLY   6  13.366  -3.352   2.205
   32    H    SER   7           HN       SER   7  10.214  -2.918   1.294
   33    HA   SER   7           HA       SER   7   9.328  -5.372   2.627
   34    HB2  SER   7           HB2      SER   7   8.299  -2.560   3.027
   35    HB3  SER   7           HB1      SER   7   7.611  -4.010   3.768
   36    HG   SER   7           HG       SER   7  10.188  -4.048   4.295
   37    H    SER   8           HN       SER   8   7.045  -5.898   2.177
   38    HA   SER   8           HA       SER   8   6.112  -4.844  -0.405
   39    HB2  SER   8           HB2      SER   8   5.989  -7.720   0.531
   40    HB3  SER   8           HB1      SER   8   5.368  -7.105  -1.002
   41    HG   SER   8           HG       SER   8   7.299  -7.345  -1.769
   42    H    CYS   9           HN       CYS   9   5.355  -3.914   2.115
   43    HA   CYS   9           HA       CYS   9   2.753  -5.028   2.750
   44    HB2  CYS   9           HB2      CYS   9   3.053  -2.930   4.405
   45    HB3  CYS   9           HB1      CYS   9   3.744  -4.518   4.728
   46    HA   PRO  10           HA       PRO  10   0.963  -1.414   0.722
   47    HB2  PRO  10           HB2      PRO  10  -1.105  -2.516  -0.460
   48    HB3  PRO  10           HB1      PRO  10   0.516  -2.714  -1.130
   49    HG2  PRO  10           HG2      PRO  10  -1.127  -4.642   0.443
   50    HG3  PRO  10           HG1      PRO  10  -0.039  -4.942  -0.923
   51    HD2  PRO  10           HD2      PRO  10   0.593  -5.254   1.798
   52    HD3  PRO  10           HD1      PRO  10   1.747  -5.205   0.457
   53    H    LYS  11           HN       LYS  11  -0.777  -0.187   1.344
   54    HA   LYS  11           HA       LYS  11  -2.273  -1.259   3.641
   55    HB2  LYS  11           HB2      LYS  11  -1.464   1.598   3.051
   56    HB3  LYS  11           HB1      LYS  11  -2.506   1.114   4.377
   57    HG2  LYS  11           HG2      LYS  11  -0.661  -0.220   5.314
   58    HG3  LYS  11           HG1      LYS  11   0.374   0.336   4.004
   59    HD2  LYS  11           HD2      LYS  11   0.776   1.643   6.002
   60    HD3  LYS  11           HD1      LYS  11   0.059   2.652   4.744
   61    HE2  LYS  11           HE2      LYS  11  -0.949   3.121   6.913
   62    HE3  LYS  11           HE1      LYS  11  -2.133   2.425   5.813
   63    HZ1  LYS  11           HZ1      LYS  11  -2.275   1.473   8.033
   64    HZ2  LYS  11           HZ2      LYS  11  -0.675   0.935   7.924
   65    HZ3  LYS  11           HZ3      LYS  11  -1.852   0.294   6.896
   66    H    TYR  12           HN       TYR  12  -4.475  -1.094   3.608
   67    HA   TYR  12           HA       TYR  12  -5.629   0.207   1.241
   68    HB2  TYR  12           HB2      TYR  12  -6.331  -2.446   2.443
   69    HB3  TYR  12           HB1      TYR  12  -7.450  -1.568   1.415
   70    HD1  TYR  12           HD1      TYR  12  -7.459  -2.060  -0.807
   71    HD2  TYR  12           HD2      TYR  12  -3.893  -2.721   1.396
   72    HE1  TYR  12           HE1      TYR  12  -6.421  -3.058  -2.798
   73    HE2  TYR  12           HE2      TYR  12  -2.844  -3.721  -0.579
   74    HH   TYR  12           HH       TYR  12  -3.575  -4.866  -2.674
   75    H    PHE  13           HN       PHE  13  -7.491   1.247   1.458
   76    HA   PHE  13           HA       PHE  13  -8.576   1.577   4.173
   77    HB2  PHE  13           HB2      PHE  13  -7.656   3.618   3.012
   78    HB3  PHE  13           HB1      PHE  13  -8.883   3.403   1.774
   79    HD1  PHE  13           HD1      PHE  13  -8.102   4.740   4.974
   80    HD2  PHE  13           HD2      PHE  13 -11.301   3.555   2.450
   81    HE1  PHE  13           HE1      PHE  13  -9.645   6.107   6.305
   82    HE2  PHE  13           HE2      PHE  13 -12.858   4.917   3.771
   83    HZ   PHE  13           HZ       PHE  13 -12.033   6.200   5.705
   84    H    ARG  14           HN       ARG  14 -10.270   0.266   4.381
   85    HA   ARG  14           HA       ARG  14 -12.118  -0.985   3.941
   86    HB2  ARG  14           HB2      ARG  14 -12.397   0.993   1.683
   87    HB3  ARG  14           HB1      ARG  14 -13.531  -0.320   1.916
   88    HG2  ARG  14           HG2      ARG  14 -14.200   0.566   4.053
   89    HG3  ARG  14           HG1      ARG  14 -12.931   1.799   3.987
   90    HD2  ARG  14           HD2      ARG  14 -15.077   2.781   3.389
   91    HD3  ARG  14           HD1      ARG  14 -14.003   2.772   1.993
   92    HE   ARG  14           HE       ARG  14 -16.205   0.842   2.388
   93   HH11  ARG  14          HH11      ARG  14 -14.210   2.844   0.312
   94   HH12  ARG  14          HH12      ARG  14 -15.055   2.401  -1.135
   95   HH21  ARG  14          HH21      ARG  14 -17.297   0.245   0.484
   96   HH22  ARG  14          HH22      ARG  14 -16.815   0.921  -1.039
   97    H    ASN  15           HN       ASN  15 -11.294  -0.268   0.603
   98    HA   ASN  15           HA       ASN  15  -9.907  -2.778   0.269
   99    HB2  ASN  15           HB2      ASN  15 -12.361  -3.234  -0.066
  100    HB3  ASN  15           HB1      ASN  15 -12.305  -2.139  -1.436
  101   HD21  ASN  15          HD21      ASN  15  -9.764  -4.361  -0.513
  102   HD22  ASN  15          HD22      ASN  15  -9.886  -5.368  -1.913
  103    H    SER  16           HN       SER  16  -9.669   0.263   0.038
  104    HA   SER  16           HA       SER  16  -8.807   0.432  -2.774
  105    HB2  SER  16           HB2      SER  16 -10.488   2.114  -1.974
  106    HB3  SER  16           HB1      SER  16  -9.306   2.681  -0.801
  107    HG   SER  16           HG       SER  16  -9.223   2.850  -3.619
  108    H    GLN  17           HN       GLN  17  -6.670   0.220  -3.082
  109    HA   GLN  17           HA       GLN  17  -4.851   0.133  -0.901
  110    HB2  GLN  17           HB2      GLN  17  -4.521  -1.038  -3.111
  111    HB3  GLN  17           HB1      GLN  17  -4.114   0.530  -3.804
  112    HG2  GLN  17           HG2      GLN  17  -2.361   0.694  -1.976
  113    HG3  GLN  17           HG1      GLN  17  -2.637  -1.018  -1.704
  114   HE21  GLN  17          HE21      GLN  17  -2.061  -2.501  -3.391
  115   HE22  GLN  17          HE22      GLN  17  -0.924  -2.043  -4.606
  116    H    ILE  18           HN       ILE  18  -4.045   1.783   0.182
  117    HA   ILE  18           HA       ILE  18  -4.180   4.434  -1.024
  118    HB   ILE  18           HB       ILE  18  -3.612   5.188   1.370
  119   HG12  ILE  18          HG12      ILE  18  -4.714   2.448   1.964
  120   HG13  ILE  18          HG11      ILE  18  -3.037   2.918   2.197
  121   HG21  ILE  18          HG21      ILE  18  -6.265   3.933   0.713
  122   HG22  ILE  18          HG22      ILE  18  -5.744   5.559   0.270
  123   HG23  ILE  18          HG23      ILE  18  -5.986   5.143   1.967
  124   HD11  ILE  18          HD11      ILE  18  -3.723   4.544   3.854
  125   HD12  ILE  18          HD12      ILE  18  -4.307   2.933   4.268
  126   HD13  ILE  18          HD13      ILE  18  -5.412   4.121   3.579
  127    H    CYS  19           HN       CYS  19  -1.940   2.032  -0.156
  128    HA   CYS  19           HA       CYS  19   0.083   3.337  -1.594
  129    HB2  CYS  19           HB2      CYS  19   1.682   3.872   0.036
  130    HB3  CYS  19           HB1      CYS  19   0.183   4.596   0.598
  131    H    HIS  20           HN       HIS  20   2.147   2.105  -1.450
  132    HA   HIS  20           HA       HIS  20   1.793  -0.663  -0.588
  133    HB2  HIS  20           HB2      HIS  20   2.849  -1.483  -2.647
  134    HB3  HIS  20           HB1      HIS  20   1.322  -0.690  -2.977
  135    HD1  HIS  20           HD1      HIS  20   4.782  -0.768  -4.019
  136    HD2  HIS  20           HD2      HIS  20   1.714   2.030  -4.007
  137    HE1  HIS  20           HE1      HIS  20   5.482   1.007  -5.652
  138    HE2  HIS  20           HE2      HIS  20   3.521   2.585  -5.773
  139    H    CYS  21           HN       CYS  21   3.914  -1.766  -0.429
  140    HA   CYS  21           HA       CYS  21   5.862   0.179   0.554
  141    HB2  CYS  21           HB2      CYS  21   5.354  -2.716   1.054
  142    HB3  CYS  21           HB1      CYS  21   6.958  -2.078   1.358
  143    H    CYS  22           HN       CYS  22   7.570   0.663  -0.512
  144    HA   CYS  22           HA       CYS  22   8.055   0.007  -3.140
  145    HB2  CYS  22           HB2      CYS  22   9.338   1.563  -1.055
  146    HB3  CYS  22           HB1      CYS  22  10.508   0.837  -2.146
  147    HN1  NH2  23           HN1      NH2  23   9.549  -1.282  -0.237
  148    HN2  NH2  23           HN2      NH2  23  10.364  -2.587  -1.014
  Start of MODEL   13
    1    H1   MET   1           HT1      MET   1   2.529   6.726  -4.537
    2    H2   MET   1           HT2      MET   1   2.102   5.142  -4.139
    3    H3   MET   1           HT3      MET   1   3.684   5.497  -4.607
    4    HA   MET   1           HA       MET   1   4.000   6.855  -2.656
    5    HB2  MET   1           HB2      MET   1   1.703   7.578  -2.322
    6    HB3  MET   1           HB1      MET   1   1.198   5.923  -2.003
    7    HG2  MET   1           HG2      MET   1   2.494   5.871   0.018
    8    HG3  MET   1           HG1      MET   1   3.123   7.481  -0.304
    9    HE1  MET   1           HE1      MET   1   2.417   8.359   2.066
   10    HE2  MET   1           HE2      MET   1   1.857   6.735   2.460
   11    HE3  MET   1           HE3      MET   1   0.813   8.125   2.760
   12    H    CYS   2           HN       CYS   2   5.558   5.667  -1.831
   13    HA   CYS   2           HA       CYS   2   5.066   2.889  -1.117
   14    HB2  CYS   2           HB2      CYS   2   7.562   4.544  -1.298
   15    HB3  CYS   2           HB1      CYS   2   7.546   2.945  -0.572
   16    H    CYS   3           HN       CYS   3   4.914   2.130   0.874
   17    HA   CYS   3           HA       CYS   3   5.233   4.024   3.098
   18    HB2  CYS   3           HB2      CYS   3   3.366   1.702   2.707
   19    HB3  CYS   3           HB1      CYS   3   3.626   2.448   4.279
   20    H    GLY   4           HN       GLY   4   7.265   2.143   1.852
   21    HA2  GLY   4           HA2      GLY   4   8.806   1.599   3.980
   22    HA3  GLY   4           HA1      GLY   4   7.747   0.204   3.926
   23    H    GLU   5           HN       GLU   5  10.648   1.451   2.904
   24    HA   GLU   5           HA       GLU   5  10.841   0.027   0.416
   25    HB2  GLU   5           HB2      GLU   5  13.035   0.858   0.261
   26    HB3  GLU   5           HB1      GLU   5  12.110   2.141   1.024
   27    HG2  GLU   5           HG2      GLU   5  13.002   1.568   3.183
   28    HG3  GLU   5           HG1      GLU   5  13.825   0.164   2.502
   29    H    GLY   6           HN       GLY   6  12.162  -1.775   0.007
   30    HA2  GLY   6           HA2      GLY   6  13.106  -3.825   0.443
   31    HA3  GLY   6           HA1      GLY   6  13.411  -3.274   2.085
   32    H    SER   7           HN       SER   7  10.220  -2.898   1.135
   33    HA   SER   7           HA       SER   7   9.410  -5.357   2.510
   34    HB2  SER   7           HB2      SER   7   8.298  -2.569   2.869
   35    HB3  SER   7           HB1      SER   7   7.682  -4.024   3.657
   36    HG   SER   7           HG       SER   7   9.044  -3.186   5.124
   37    H    SER   8           HN       SER   8   7.069  -5.879   2.111
   38    HA   SER   8           HA       SER   8   6.161  -4.912  -0.514
   39    HB2  SER   8           HB2      SER   8   7.228  -7.211  -0.580
   40    HB3  SER   8           HB1      SER   8   5.892  -7.771   0.425
   41    HG   SER   8           HG       SER   8   4.469  -7.324  -1.207
   42    H    CYS   9           HN       CYS   9   5.430  -4.035   2.075
   43    HA   CYS   9           HA       CYS   9   2.803  -5.098   2.684
   44    HB2  CYS   9           HB2      CYS   9   3.154  -3.035   4.373
   45    HB3  CYS   9           HB1      CYS   9   3.816  -4.642   4.663
   46    HA   PRO  10           HA       PRO  10   1.079  -1.404   0.739
   47    HB2  PRO  10           HB2      PRO  10  -1.059  -2.423  -0.391
   48    HB3  PRO  10           HB1      PRO  10   0.534  -2.677  -1.108
   49    HG2  PRO  10           HG2      PRO  10  -1.137  -4.548   0.501
   50    HG3  PRO  10           HG1      PRO  10  -0.102  -4.880  -0.899
   51    HD2  PRO  10           HD2      PRO  10   0.603  -5.245   1.795
   52    HD3  PRO  10           HD1      PRO  10   1.719  -5.215   0.420
   53    H    LYS  11           HN       LYS  11  -0.841  -0.231   1.216
   54    HA   LYS  11           HA       LYS  11  -2.239  -1.218   3.612
   55    HB2  LYS  11           HB2      LYS  11  -1.497   1.649   2.988
   56    HB3  LYS  11           HB1      LYS  11  -2.382   1.106   4.400
   57    HG2  LYS  11           HG2      LYS  11  -0.392  -0.191   5.101
   58    HG3  LYS  11           HG1      LYS  11   0.477   0.479   3.727
   59    HD2  LYS  11           HD2      LYS  11   1.041   1.755   5.668
   60    HD3  LYS  11           HD1      LYS  11   0.032   2.754   4.621
   61    HE2  LYS  11           HE2      LYS  11  -0.664   3.013   6.925
   62    HE3  LYS  11           HE1      LYS  11  -1.925   2.185   6.015
   63    HZ1  LYS  11           HZ1      LYS  11   0.067   0.890   7.797
   64    HZ2  LYS  11           HZ2      LYS  11  -1.125   0.083   6.913
   65    HZ3  LYS  11           HZ3      LYS  11  -1.568   1.142   8.154
   66    H    TYR  12           HN       TYR  12  -4.442  -1.021   3.598
   67    HA   TYR  12           HA       TYR  12  -5.603   0.244   1.210
   68    HB2  TYR  12           HB2      TYR  12  -6.278  -2.372   2.491
   69    HB3  TYR  12           HB1      TYR  12  -7.475  -1.504   1.547
   70    HD1  TYR  12           HD1      TYR  12  -7.734  -2.279  -0.567
   71    HD2  TYR  12           HD2      TYR  12  -3.857  -2.384   1.160
   72    HE1  TYR  12           HE1      TYR  12  -6.849  -3.273  -2.630
   73    HE2  TYR  12           HE2      TYR  12  -2.959  -3.387  -0.889
   74    HH   TYR  12           HH       TYR  12  -4.763  -3.514  -3.806
   75    H    PHE  13           HN       PHE  13  -7.521   1.272   1.407
   76    HA   PHE  13           HA       PHE  13  -8.537   1.706   4.136
   77    HB2  PHE  13           HB2      PHE  13  -7.663   3.728   2.910
   78    HB3  PHE  13           HB1      PHE  13  -8.918   3.477   1.707
   79    HD1  PHE  13           HD1      PHE  13 -11.287   3.738   2.333
   80    HD2  PHE  13           HD2      PHE  13  -8.117   4.733   4.979
   81    HE1  PHE  13           HE1      PHE  13 -12.847   5.076   3.684
   82    HE2  PHE  13           HE2      PHE  13  -9.664   6.067   6.340
   83    HZ   PHE  13           HZ       PHE  13 -12.036   6.242   5.700
   84    H    ARG  14           HN       ARG  14 -10.245   0.465   4.449
   85    HA   ARG  14           HA       ARG  14 -12.087  -0.816   4.117
   86    HB2  ARG  14           HB2      ARG  14 -12.474   1.065   1.794
   87    HB3  ARG  14           HB1      ARG  14 -13.610  -0.209   2.179
   88    HG2  ARG  14           HG2      ARG  14 -14.039   0.802   4.353
   89    HG3  ARG  14           HG1      ARG  14 -12.847   2.066   4.022
   90    HD2  ARG  14           HD2      ARG  14 -15.382   1.560   2.441
   91    HD3  ARG  14           HD1      ARG  14 -15.161   2.842   3.629
   92    HE   ARG  14           HE       ARG  14 -13.258   3.529   2.001
   93   HH11  ARG  14          HH11      ARG  14 -16.371   2.210   1.092
   94   HH12  ARG  14          HH12      ARG  14 -16.410   3.022  -0.438
   95   HH21  ARG  14          HH21      ARG  14 -13.310   4.601  -0.013
   96   HH22  ARG  14          HH22      ARG  14 -14.678   4.394  -1.059
   97    H    ASN  15           HN       ASN  15 -11.384  -0.209   0.719
   98    HA   ASN  15           HA       ASN  15 -10.076  -2.761   0.410
   99    HB2  ASN  15           HB2      ASN  15 -12.538  -3.212   0.212
  100    HB3  ASN  15           HB1      ASN  15 -12.560  -2.142  -1.180
  101   HD21  ASN  15          HD21      ASN  15  -9.970  -4.356  -0.380
  102   HD22  ASN  15          HD22      ASN  15 -10.191  -5.399  -1.739
  103    H    SER  16           HN       SER  16  -9.581   0.166   0.108
  104    HA   SER  16           HA       SER  16  -8.819   0.164  -2.747
  105    HB2  SER  16           HB2      SER  16 -10.471   1.926  -2.080
  106    HB3  SER  16           HB1      SER  16  -9.275   2.568  -0.958
  107    HG   SER  16           HG       SER  16  -9.502   2.975  -3.609
  108    H    GLN  17           HN       GLN  17  -6.672   0.131  -3.141
  109    HA   GLN  17           HA       GLN  17  -4.827   0.070  -0.959
  110    HB2  GLN  17           HB2      GLN  17  -4.484  -1.180  -3.108
  111    HB3  GLN  17           HB1      GLN  17  -4.155   0.364  -3.893
  112    HG2  GLN  17           HG2      GLN  17  -2.335   0.710  -2.206
  113    HG3  GLN  17           HG1      GLN  17  -2.577  -0.951  -1.699
  114   HE21  GLN  17          HE21      GLN  17  -2.058  -2.643  -3.214
  115   HE22  GLN  17          HE22      GLN  17  -0.942  -2.344  -4.494
  116    H    ILE  18           HN       ILE  18  -4.000   1.759   0.055
  117    HA   ILE  18           HA       ILE  18  -4.175   4.366  -1.248
  118    HB   ILE  18           HB       ILE  18  -3.691   5.248   1.087
  119   HG12  ILE  18          HG12      ILE  18  -4.615   2.486   1.868
  120   HG13  ILE  18          HG11      ILE  18  -2.959   3.055   2.028
  121   HG21  ILE  18          HG21      ILE  18  -6.243   3.776   0.489
  122   HG22  ILE  18          HG22      ILE  18  -5.847   5.431   0.024
  123   HG23  ILE  18          HG23      ILE  18  -6.058   5.019   1.725
  124   HD11  ILE  18          HD11      ILE  18  -4.125   3.157   4.133
  125   HD12  ILE  18          HD12      ILE  18  -5.378   4.167   3.412
  126   HD13  ILE  18          HD13      ILE  18  -3.733   4.783   3.575
  127    H    CYS  19           HN       CYS  19  -1.921   2.023  -0.270
  128    HA   CYS  19           HA       CYS  19   0.117   3.329  -1.708
  129    HB2  CYS  19           HB2      CYS  19   1.691   3.871  -0.044
  130    HB3  CYS  19           HB1      CYS  19   0.181   4.599   0.481
  131    H    HIS  20           HN       HIS  20   2.202   2.100  -1.465
  132    HA   HIS  20           HA       HIS  20   1.783  -0.681  -0.662
  133    HB2  HIS  20           HB2      HIS  20   2.885  -1.498  -2.672
  134    HB3  HIS  20           HB1      HIS  20   1.446  -0.593  -3.097
  135    HD1  HIS  20           HD1      HIS  20   5.004  -0.841  -3.797
  136    HD2  HIS  20           HD2      HIS  20   2.070   2.080  -4.080
  137    HE1  HIS  20           HE1      HIS  20   5.947   0.916  -5.328
  138    HE2  HIS  20           HE2      HIS  20   4.085   2.591  -5.618
  139    H    CYS  21           HN       CYS  21   3.923  -1.813  -0.490
  140    HA   CYS  21           HA       CYS  21   5.871   0.096   0.565
  141    HB2  CYS  21           HB2      CYS  21   5.324  -2.793   1.004
  142    HB3  CYS  21           HB1      CYS  21   6.967  -2.229   1.242
  143    H    CYS  22           HN       CYS  22   7.677   0.524  -0.384
  144    HA   CYS  22           HA       CYS  22   8.118   0.008  -3.076
  145    HB2  CYS  22           HB2      CYS  22   9.416   1.468  -0.929
  146    HB3  CYS  22           HB1      CYS  22  10.579   0.776  -2.052
  147    HN1  NH2  23           HN1      NH2  23   9.706  -1.331  -0.235
  148    HN2  NH2  23           HN2      NH2  23  10.460  -2.648  -1.054
  Start of MODEL   14
    1    H1   MET   1           HT1      MET   1   2.724   6.635  -4.757
    2    H2   MET   1           HT2      MET   1   2.318   5.041  -4.366
    3    H3   MET   1           HT3      MET   1   3.911   5.432  -4.769
    4    HA   MET   1           HA       MET   1   4.120   6.797  -2.814
    5    HB2  MET   1           HB2      MET   1   1.814   7.508  -2.601
    6    HB3  MET   1           HB1      MET   1   1.292   5.854  -2.315
    7    HG2  MET   1           HG2      MET   1   2.574   5.829  -0.229
    8    HG3  MET   1           HG1      MET   1   3.028   7.507  -0.503
    9    HE1  MET   1           HE1      MET   1   0.246   8.593  -1.795
   10    HE2  MET   1           HE2      MET   1   1.241   9.494  -0.651
   11    HE3  MET   1           HE3      MET   1  -0.485   9.282  -0.344
   12    H    CYS   2           HN       CYS   2   5.650   5.600  -1.936
   13    HA   CYS   2           HA       CYS   2   5.109   2.838  -1.188
   14    HB2  CYS   2           HB2      CYS   2   7.635   4.456  -1.292
   15    HB3  CYS   2           HB1      CYS   2   7.562   2.857  -0.567
   16    H    CYS   3           HN       CYS   3   4.747   2.172   0.793
   17    HA   CYS   3           HA       CYS   3   5.083   4.084   3.001
   18    HB2  CYS   3           HB2      CYS   3   3.142   1.825   2.593
   19    HB3  CYS   3           HB1      CYS   3   3.355   2.631   4.143
   20    H    GLY   4           HN       GLY   4   7.228   2.400   2.045
   21    HA2  GLY   4           HA2      GLY   4   8.577   1.727   4.188
   22    HA3  GLY   4           HA1      GLY   4   7.471   0.368   4.112
   23    H    GLU   5           HN       GLU   5  10.428   1.569   3.124
   24    HA   GLU   5           HA       GLU   5  10.631   0.081   0.682
   25    HB2  GLU   5           HB2      GLU   5  12.797   0.947   0.482
   26    HB3  GLU   5           HB1      GLU   5  11.886   2.227   1.269
   27    HG2  GLU   5           HG2      GLU   5  12.815   1.616   3.414
   28    HG3  GLU   5           HG1      GLU   5  13.669   0.261   2.675
   29    H    GLY   6           HN       GLY   6  11.874  -1.747   0.322
   30    HA2  GLY   6           HA2      GLY   6  12.895  -3.754   0.843
   31    HA3  GLY   6           HA1      GLY   6  13.088  -3.189   2.497
   32    H    SER   7           HN       SER   7   9.969  -2.765   1.442
   33    HA   SER   7           HA       SER   7   9.099  -5.235   2.766
   34    HB2  SER   7           HB2      SER   7   7.906  -2.466   2.920
   35    HB3  SER   7           HB1      SER   7   7.232  -3.907   3.685
   36    HG   SER   7           HG       SER   7   9.809  -3.681   4.367
   37    H    SER   8           HN       SER   8   6.918  -5.942   2.162
   38    HA   SER   8           HA       SER   8   6.213  -5.197  -0.594
   39    HB2  SER   8           HB2      SER   8   7.322  -7.439  -0.369
   40    HB3  SER   8           HB1      SER   8   5.971  -7.951   0.638
   41    HG   SER   8           HG       SER   8   4.592  -7.599  -1.137
   42    H    CYS   9           HN       CYS   9   5.173  -4.028   1.728
   43    HA   CYS   9           HA       CYS   9   2.537  -5.194   2.160
   44    HB2  CYS   9           HB2      CYS   9   2.674  -3.146   3.887
   45    HB3  CYS   9           HB1      CYS   9   3.337  -4.741   4.234
   46    HA   PRO  10           HA       PRO  10   0.908  -1.514   0.122
   47    HB2  PRO  10           HB2      PRO  10  -1.158  -2.558  -1.133
   48    HB3  PRO  10           HB1      PRO  10   0.472  -2.742  -1.782
   49    HG2  PRO  10           HG2      PRO  10  -1.196  -4.706  -0.278
   50    HG3  PRO  10           HG1      PRO  10  -0.122  -4.967  -1.663
   51    HD2  PRO  10           HD2      PRO  10   0.548  -5.427   1.008
   52    HD3  PRO  10           HD1      PRO  10   1.700  -5.242  -0.323
   53    H    LYS  11           HN       LYS  11  -0.555  -0.219   1.015
   54    HA   LYS  11           HA       LYS  11  -1.997  -1.339   3.306
   55    HB2  LYS  11           HB2      LYS  11  -1.250   1.520   2.655
   56    HB3  LYS  11           HB1      LYS  11  -2.181   1.027   4.059
   57    HG2  LYS  11           HG2      LYS  11  -0.275  -0.272   4.873
   58    HG3  LYS  11           HG1      LYS  11   0.652   0.223   3.462
   59    HD2  LYS  11           HD2      LYS  11   1.191   1.571   5.449
   60    HD3  LYS  11           HD1      LYS  11   0.530   2.542   4.135
   61    HE2  LYS  11           HE2      LYS  11  -1.671   2.502   5.226
   62    HE3  LYS  11           HE1      LYS  11  -0.995   1.549   6.546
   63    HZ1  LYS  11           HZ1      LYS  11  -0.185   4.303   5.794
   64    HZ2  LYS  11           HZ2      LYS  11   0.488   3.396   7.052
   65    HZ3  LYS  11           HZ3      LYS  11  -1.130   3.876   7.129
   66    H    TYR  12           HN       TYR  12  -4.158  -1.332   3.377
   67    HA   TYR  12           HA       TYR  12  -5.546   0.071   1.205
   68    HB2  TYR  12           HB2      TYR  12  -6.118  -2.572   2.485
   69    HB3  TYR  12           HB1      TYR  12  -7.393  -1.662   1.695
   70    HD1  TYR  12           HD1      TYR  12  -7.876  -2.274  -0.416
   71    HD2  TYR  12           HD2      TYR  12  -3.866  -2.695   0.920
   72    HE1  TYR  12           HE1      TYR  12  -7.267  -3.245  -2.582
   73    HE2  TYR  12           HE2      TYR  12  -3.239  -3.676  -1.242
   74    HH   TYR  12           HH       TYR  12  -4.305  -4.830  -3.125
   75    H    PHE  13           HN       PHE  13  -7.246   1.272   1.651
   76    HA   PHE  13           HA       PHE  13  -8.052   1.560   4.464
   77    HB2  PHE  13           HB2      PHE  13  -7.160   3.587   3.209
   78    HB3  PHE  13           HB1      PHE  13  -8.579   3.481   2.182
   79    HD1  PHE  13           HD1      PHE  13 -10.855   3.713   3.265
   80    HD2  PHE  13           HD2      PHE  13  -7.218   4.676   5.240
   81    HE1  PHE  13           HE1      PHE  13 -12.098   5.102   4.869
   82    HE2  PHE  13           HE2      PHE  13  -8.448   6.057   6.851
   83    HZ   PHE  13           HZ       PHE  13 -10.895   6.275   6.674
   84    H    ARG  14           HN       ARG  14  -9.753   0.314   4.810
   85    HA   ARG  14           HA       ARG  14 -11.670  -0.862   4.556
   86    HB2  ARG  14           HB2      ARG  14 -12.113   1.340   2.593
   87    HB3  ARG  14           HB1      ARG  14 -13.194  -0.042   2.566
   88    HG2  ARG  14           HG2      ARG  14 -14.009   1.899   3.916
   89    HG3  ARG  14           HG1      ARG  14 -13.897   0.375   4.815
   90    HD2  ARG  14           HD2      ARG  14 -11.742   1.090   5.748
   91    HD3  ARG  14           HD1      ARG  14 -11.849   2.599   4.850
   92    HE   ARG  14           HE       ARG  14 -14.140   2.486   6.369
   93   HH11  ARG  14          HH11      ARG  14 -10.696   2.418   7.020
   94   HH12  ARG  14          HH12      ARG  14 -10.848   3.192   8.566
   95   HH21  ARG  14          HH21      ARG  14 -14.333   3.491   8.406
   96   HH22  ARG  14          HH22      ARG  14 -12.910   3.800   9.351
   97    H    ASN  15           HN       ASN  15 -11.172  -0.076   1.152
   98    HA   ASN  15           HA       ASN  15 -10.029  -2.681   0.644
   99    HB2  ASN  15           HB2      ASN  15 -12.530  -2.929   0.560
  100    HB3  ASN  15           HB1      ASN  15 -12.519  -1.834  -0.811
  101   HD21  ASN  15          HD21      ASN  15 -10.116  -4.288  -0.107
  102   HD22  ASN  15          HD22      ASN  15 -10.449  -5.271  -1.491
  103    H    SER  16           HN       SER  16  -9.505   0.322   0.392
  104    HA   SER  16           HA       SER  16  -8.850   0.360  -2.488
  105    HB2  SER  16           HB2      SER  16  -9.235   2.657  -0.548
  106    HB3  SER  16           HB1      SER  16  -8.752   2.834  -2.235
  107    HG   SER  16           HG       SER  16 -10.789   2.786  -2.689
  108    H    GLN  17           HN       GLN  17  -6.746   0.098  -2.964
  109    HA   GLN  17           HA       GLN  17  -4.777   0.039  -0.890
  110    HB2  GLN  17           HB2      GLN  17  -4.694  -1.312  -3.035
  111    HB3  GLN  17           HB1      GLN  17  -4.213   0.173  -3.850
  112    HG2  GLN  17           HG2      GLN  17  -2.278   0.335  -2.349
  113    HG3  GLN  17           HG1      GLN  17  -2.753  -1.171  -1.589
  114   HE21  GLN  17          HE21      GLN  17  -1.284   0.282  -4.355
  115   HE22  GLN  17          HE22      GLN  17  -0.761  -1.190  -5.093
  116    H    ILE  18           HN       ILE  18  -4.045   1.788   0.046
  117    HA   ILE  18           HA       ILE  18  -4.245   4.339  -1.328
  118    HB   ILE  18           HB       ILE  18  -3.594   5.260   0.952
  119   HG12  ILE  18          HG12      ILE  18  -4.375   2.487   1.841
  120   HG13  ILE  18          HG11      ILE  18  -2.722   3.083   1.832
  121   HG21  ILE  18          HG21      ILE  18  -5.875   5.057   1.774
  122   HG22  ILE  18          HG22      ILE  18  -6.149   3.701   0.679
  123   HG23  ILE  18          HG23      ILE  18  -5.853   5.313   0.030
  124   HD11  ILE  18          HD11      ILE  18  -3.339   4.790   3.450
  125   HD12  ILE  18          HD12      ILE  18  -3.719   3.171   4.042
  126   HD13  ILE  18          HD13      ILE  18  -5.003   4.209   3.423
  127    H    CYS  19           HN       CYS  19  -1.904   2.030  -0.546
  128    HA   CYS  19           HA       CYS  19   0.080   3.361  -2.023
  129    HB2  CYS  19           HB2      CYS  19   1.716   3.832  -0.339
  130    HB3  CYS  19           HB1      CYS  19   0.242   4.695   0.064
  131    H    HIS  20           HN       HIS  20   2.160   2.156  -1.905
  132    HA   HIS  20           HA       HIS  20   1.782  -0.633  -1.077
  133    HB2  HIS  20           HB2      HIS  20   3.032  -1.412  -2.987
  134    HB3  HIS  20           HB1      HIS  20   1.670  -0.465  -3.546
  135    HD1  HIS  20           HD1      HIS  20   5.288  -0.780  -3.846
  136    HD2  HIS  20           HD2      HIS  20   2.447   2.185  -4.458
  137    HE1  HIS  20           HE1      HIS  20   6.424   0.958  -5.256
  138    HE2  HIS  20           HE2      HIS  20   4.642   2.673  -5.743
  139    H    CYS  21           HN       CYS  21   3.926  -1.719  -0.758
  140    HA   CYS  21           HA       CYS  21   5.731   0.200   0.515
  141    HB2  CYS  21           HB2      CYS  21   5.265  -2.734   0.790
  142    HB3  CYS  21           HB1      CYS  21   6.825  -2.083   1.257
  143    H    CYS  22           HN       CYS  22   7.912   0.309   0.012
  144    HA   CYS  22           HA       CYS  22   8.442  -0.180  -2.788
  145    HB2  CYS  22           HB2      CYS  22   9.378   1.641  -0.737
  146    HB3  CYS  22           HB1      CYS  22  10.708   0.942  -1.648
  147    HN1  NH2  23           HN1      NH2  23   8.472  -2.512  -2.423
  148    HN2  NH2  23           HN2      NH2  23   9.946  -3.259  -1.928
  Start of MODEL   15
    1    H1   MET   1           HT1      MET   1   2.068   5.036  -4.125
    2    H2   MET   1           HT2      MET   1   3.658   5.181  -4.680
    3    H3   MET   1           HT3      MET   1   2.623   6.515  -4.728
    4    HA   MET   1           HA       MET   1   4.148   6.760  -2.913
    5    HB2  MET   1           HB2      MET   1   1.875   7.618  -2.615
    6    HB3  MET   1           HB1      MET   1   1.344   6.046  -2.029
    7    HG2  MET   1           HG2      MET   1   1.660   7.571  -0.194
    8    HG3  MET   1           HG1      MET   1   2.830   6.262  -0.108
    9    HE1  MET   1           HE1      MET   1   4.215   7.660   1.664
   10    HE2  MET   1           HE2      MET   1   3.024   8.954   1.546
   11    HE3  MET   1           HE3      MET   1   4.741   9.322   1.396
   12    H    CYS   2           HN       CYS   2   5.619   5.658  -1.829
   13    HA   CYS   2           HA       CYS   2   5.059   2.914  -1.046
   14    HB2  CYS   2           HB2      CYS   2   7.582   4.507  -1.258
   15    HB3  CYS   2           HB1      CYS   2   7.537   2.975  -0.401
   16    H    CYS   3           HN       CYS   3   4.874   2.189   0.932
   17    HA   CYS   3           HA       CYS   3   5.137   4.087   3.155
   18    HB2  CYS   3           HB2      CYS   3   3.350   1.712   2.718
   19    HB3  CYS   3           HB1      CYS   3   3.598   2.402   4.315
   20    H    GLY   4           HN       GLY   4   7.082   2.002   1.816
   21    HA2  GLY   4           HA2      GLY   4   8.692   1.565   3.981
   22    HA3  GLY   4           HA1      GLY   4   7.653   0.157   3.901
   23    H    GLU   5           HN       GLU   5  10.525   1.508   2.851
   24    HA   GLU   5           HA       GLU   5  10.747   0.031   0.399
   25    HB2  GLU   5           HB2      GLU   5  12.939   0.901   0.226
   26    HB3  GLU   5           HB1      GLU   5  11.970   2.190   0.929
   27    HG2  GLU   5           HG2      GLU   5  12.866   1.793   3.093
   28    HG3  GLU   5           HG1      GLU   5  13.655   0.310   2.555
   29    H    GLY   6           HN       GLY   6  11.974  -1.815   0.045
   30    HA2  GLY   6           HA2      GLY   6  13.033  -3.796   0.576
   31    HA3  GLY   6           HA1      GLY   6  13.261  -3.195   2.210
   32    H    SER   7           HN       SER   7  10.088  -2.851   1.297
   33    HA   SER   7           HA       SER   7   9.322  -5.375   2.585
   34    HB2  SER   7           HB2      SER   7   8.165  -2.621   3.048
   35    HB3  SER   7           HB1      SER   7   7.588  -4.115   3.796
   36    HG   SER   7           HG       SER   7  10.260  -3.805   4.136
   37    H    SER   8           HN       SER   8   7.028  -5.959   2.166
   38    HA   SER   8           HA       SER   8   6.155  -5.037  -0.488
   39    HB2  SER   8           HB2      SER   8   7.178  -7.300  -0.553
   40    HB3  SER   8           HB1      SER   8   5.975  -7.854   0.609
   41    HG   SER   8           HG       SER   8   4.441  -6.957  -1.105
   42    H    CYS   9           HN       CYS   9   5.310  -3.980   1.969
   43    HA   CYS   9           HA       CYS   9   2.660  -5.054   2.505
   44    HB2  CYS   9           HB2      CYS   9   2.951  -3.012   4.218
   45    HB3  CYS   9           HB1      CYS   9   3.591  -4.624   4.525
   46    HA   PRO  10           HA       PRO  10   1.010  -1.312   0.582
   47    HB2  PRO  10           HB2      PRO  10  -1.067  -2.312  -0.692
   48    HB3  PRO  10           HB1      PRO  10   0.558  -2.499  -1.355
   49    HG2  PRO  10           HG2      PRO  10  -1.124  -4.480   0.107
   50    HG3  PRO  10           HG1      PRO  10  -0.052  -4.718  -1.283
   51    HD2  PRO  10           HD2      PRO  10   0.605  -5.229   1.391
   52    HD3  PRO  10           HD1      PRO  10   1.756  -5.066   0.055
   53    H    LYS  11           HN       LYS  11  -0.754  -0.113   1.247
   54    HA   LYS  11           HA       LYS  11  -2.217  -1.297   3.511
   55    HB2  LYS  11           HB2      LYS  11  -1.500   1.600   3.001
   56    HB3  LYS  11           HB1      LYS  11  -2.474   1.029   4.344
   57    HG2  LYS  11           HG2      LYS  11  -0.549  -0.274   5.159
   58    HG3  LYS  11           HG1      LYS  11   0.417   0.377   3.838
   59    HD2  LYS  11           HD2      LYS  11   0.877   1.648   5.811
   60    HD3  LYS  11           HD1      LYS  11  -0.046   2.659   4.698
   61    HE2  LYS  11           HE2      LYS  11  -0.884   2.934   6.958
   62    HE3  LYS  11           HE1      LYS  11  -2.098   2.140   5.959
   63    HZ1  LYS  11           HZ1      LYS  11  -0.265   0.761   7.846
   64    HZ2  LYS  11           HZ2      LYS  11  -1.476   0.024   6.925
   65    HZ3  LYS  11           HZ3      LYS  11  -1.890   1.116   8.148
   66    H    TYR  12           HN       TYR  12  -4.415  -1.239   3.459
   67    HA   TYR  12           HA       TYR  12  -5.613   0.156   1.165
   68    HB2  TYR  12           HB2      TYR  12  -6.373  -2.443   2.451
   69    HB3  TYR  12           HB1      TYR  12  -7.503  -1.536   1.463
   70    HD1  TYR  12           HD1      TYR  12  -3.885  -2.477   1.122
   71    HD2  TYR  12           HD2      TYR  12  -7.774  -2.444  -0.585
   72    HE1  TYR  12           HE1      TYR  12  -3.005  -3.585  -0.883
   73    HE2  TYR  12           HE2      TYR  12  -6.906  -3.541  -2.599
   74    HH   TYR  12           HH       TYR  12  -3.718  -4.870  -2.737
   75    H    PHE  13           HN       PHE  13  -7.405   1.317   1.441
   76    HA   PHE  13           HA       PHE  13  -8.383   1.700   4.190
   77    HB2  PHE  13           HB2      PHE  13  -7.539   3.711   2.901
   78    HB3  PHE  13           HB1      PHE  13  -8.857   3.462   1.768
   79    HD1  PHE  13           HD1      PHE  13  -7.865   4.734   4.975
   80    HD2  PHE  13           HD2      PHE  13 -11.197   3.735   2.532
   81    HE1  PHE  13           HE1      PHE  13  -9.318   6.095   6.408
   82    HE2  PHE  13           HE2      PHE  13 -12.660   5.099   3.957
   83    HZ   PHE  13           HZ       PHE  13 -11.723   6.286   5.904
   84    H    ARG  14           HN       ARG  14 -10.043   0.393   4.526
   85    HA   ARG  14           HA       ARG  14 -11.868  -0.912   4.221
   86    HB2  ARG  14           HB2      ARG  14 -12.332   1.190   2.157
   87    HB3  ARG  14           HB1      ARG  14 -13.328  -0.253   2.126
   88    HG2  ARG  14           HG2      ARG  14 -14.403   1.615   3.320
   89    HG3  ARG  14           HG1      ARG  14 -14.141   0.212   4.363
   90    HD2  ARG  14           HD2      ARG  14 -12.167   2.477   4.271
   91    HD3  ARG  14           HD1      ARG  14 -13.607   2.576   5.279
   92    HE   ARG  14           HE       ARG  14 -12.106   0.170   5.725
   93   HH11  ARG  14          HH11      ARG  14 -12.367   3.561   6.572
   94   HH12  ARG  14          HH12      ARG  14 -11.500   3.379   8.062
   95   HH21  ARG  14          HH21      ARG  14 -10.992  -0.071   7.683
   96   HH22  ARG  14          HH22      ARG  14 -10.726   1.310   8.702
   97    H    ASN  15           HN       ASN  15 -11.307  -0.222   0.815
   98    HA   ASN  15           HA       ASN  15 -10.028  -2.791   0.435
   99    HB2  ASN  15           HB2      ASN  15 -12.593  -2.980   0.258
  100    HB3  ASN  15           HB1      ASN  15 -12.406  -2.108  -1.254
  101   HD21  ASN  15          HD21      ASN  15 -11.543  -5.012   0.477
  102   HD22  ASN  15          HD22      ASN  15 -11.224  -5.979  -0.918
  103    H    SER  16           HN       SER  16  -9.622   0.235   0.119
  104    HA   SER  16           HA       SER  16  -8.783   0.201  -2.713
  105    HB2  SER  16           HB2      SER  16  -9.311   2.601  -0.938
  106    HB3  SER  16           HB1      SER  16  -8.922   2.639  -2.657
  107    HG   SER  16           HG       SER  16 -10.982   1.048  -2.450
  108    H    GLN  17           HN       GLN  17  -6.640   0.026  -3.014
  109    HA   GLN  17           HA       GLN  17  -4.837   0.067  -0.808
  110    HB2  GLN  17           HB2      GLN  17  -4.539  -1.303  -2.900
  111    HB3  GLN  17           HB1      GLN  17  -4.102   0.183  -3.732
  112    HG2  GLN  17           HG2      GLN  17  -2.235   0.484  -2.176
  113    HG3  GLN  17           HG1      GLN  17  -2.675  -1.010  -1.369
  114   HE21  GLN  17          HE21      GLN  17  -1.212   0.383  -4.188
  115   HE22  GLN  17          HE22      GLN  17  -0.585  -1.089  -4.828
  116    H    ILE  18           HN       ILE  18  -3.945   1.767   0.115
  117    HA   ILE  18           HA       ILE  18  -4.143   4.345  -1.252
  118    HB   ILE  18           HB       ILE  18  -3.640   5.251   1.091
  119   HG12  ILE  18          HG12      ILE  18  -4.640   2.513   1.855
  120   HG13  ILE  18          HG11      ILE  18  -2.975   3.044   2.039
  121   HG21  ILE  18          HG21      ILE  18  -5.781   5.471  -0.026
  122   HG22  ILE  18          HG22      ILE  18  -6.014   5.129   1.689
  123   HG23  ILE  18          HG23      ILE  18  -6.233   3.847   0.496
  124   HD11  ILE  18          HD11      ILE  18  -3.698   4.753   3.604
  125   HD12  ILE  18          HD12      ILE  18  -4.212   3.147   4.124
  126   HD13  ILE  18          HD13      ILE  18  -5.374   4.248   3.382
  127    H    CYS  19           HN       CYS  19  -1.868   2.034  -0.365
  128    HA   CYS  19           HA       CYS  19   0.182   3.416  -1.700
  129    HB2  CYS  19           HB2      CYS  19   1.729   3.874   0.024
  130    HB3  CYS  19           HB1      CYS  19   0.218   4.616   0.519
  131    H    HIS  20           HN       HIS  20   2.252   2.182  -1.527
  132    HA   HIS  20           HA       HIS  20   1.831  -0.613  -0.771
  133    HB2  HIS  20           HB2      HIS  20   2.852  -1.443  -2.747
  134    HB3  HIS  20           HB1      HIS  20   1.613  -0.321  -3.265
  135    HD1  HIS  20           HD1      HIS  20   5.003  -1.210  -3.894
  136    HD2  HIS  20           HD2      HIS  20   2.865   2.347  -3.860
  137    HE1  HIS  20           HE1      HIS  20   6.389   0.422  -5.207
  138    HE2  HIS  20           HE2      HIS  20   4.966   2.495  -5.359
  139    H    CYS  21           HN       CYS  21   3.923  -1.745  -0.509
  140    HA   CYS  21           HA       CYS  21   5.916   0.123   0.538
  141    HB2  CYS  21           HB2      CYS  21   5.327  -2.769   0.971
  142    HB3  CYS  21           HB1      CYS  21   6.944  -2.179   1.300
  143    H    CYS  22           HN       CYS  22   7.701   0.523  -0.481
  144    HA   CYS  22           HA       CYS  22   8.187  -0.104  -3.124
  145    HB2  CYS  22           HB2      CYS  22   9.664   1.193  -0.929
  146    HB3  CYS  22           HB1      CYS  22  10.651   0.587  -2.249
  147    HN1  NH2  23           HN1      NH2  23   9.708  -1.446  -0.239
  148    HN2  NH2  23           HN2      NH2  23  10.354  -2.843  -1.013
  Start of MODEL   16
    1    H1   MET   1           HT1      MET   1   4.310   5.874  -4.598
    2    H2   MET   1           HT2      MET   1   3.041   6.988  -4.643
    3    H3   MET   1           HT3      MET   1   2.713   5.347  -4.417
    4    HA   MET   1           HA       MET   1   4.236   7.051  -2.542
    5    HB2  MET   1           HB2      MET   1   1.887   7.699  -2.579
    6    HB3  MET   1           HB1      MET   1   1.403   6.018  -2.389
    7    HG2  MET   1           HG2      MET   1   1.246   7.312  -0.313
    8    HG3  MET   1           HG1      MET   1   2.331   5.933  -0.193
    9    HE1  MET   1           HE1      MET   1   4.054   8.451   2.200
   10    HE2  MET   1           HE2      MET   1   3.451   6.807   1.992
   11    HE3  MET   1           HE3      MET   1   2.327   8.166   1.990
   12    H    CYS   2           HN       CYS   2   5.789   5.712  -1.931
   13    HA   CYS   2           HA       CYS   2   5.165   2.967  -1.203
   14    HB2  CYS   2           HB2      CYS   2   7.749   4.500  -1.321
   15    HB3  CYS   2           HB1      CYS   2   7.624   2.857  -0.718
   16    H    CYS   3           HN       CYS   3   4.964   2.239   0.793
   17    HA   CYS   3           HA       CYS   3   5.333   4.135   3.008
   18    HB2  CYS   3           HB2      CYS   3   3.371   1.888   2.608
   19    HB3  CYS   3           HB1      CYS   3   3.604   2.687   4.156
   20    H    GLY   4           HN       GLY   4   7.298   2.102   1.844
   21    HA2  GLY   4           HA2      GLY   4   8.645   1.431   4.099
   22    HA3  GLY   4           HA1      GLY   4   7.533   0.096   3.874
   23    H    GLU   5           HN       GLU   5  10.554   1.318   3.122
   24    HA   GLU   5           HA       GLU   5  10.923  -0.042   0.628
   25    HB2  GLU   5           HB2      GLU   5  13.166   0.700   0.716
   26    HB3  GLU   5           HB1      GLU   5  12.202   1.998   1.405
   27    HG2  GLU   5           HG2      GLU   5  12.810   1.280   3.646
   28    HG3  GLU   5           HG1      GLU   5  13.748  -0.051   2.968
   29    H    GLY   6           HN       GLY   6  12.230  -1.874   0.273
   30    HA2  GLY   6           HA2      GLY   6  13.044  -3.979   0.708
   31    HA3  GLY   6           HA1      GLY   6  13.258  -3.483   2.380
   32    H    SER   7           HN       SER   7  10.149  -2.947   1.261
   33    HA   SER   7           HA       SER   7   9.164  -5.415   2.499
   34    HB2  SER   7           HB2      SER   7   8.168  -2.593   2.912
   35    HB3  SER   7           HB1      SER   7   7.436  -4.044   3.605
   36    HG   SER   7           HG       SER   7  10.085  -3.110   4.079
   37    H    SER   8           HN       SER   8   6.881  -5.886   1.926
   38    HA   SER   8           HA       SER   8   6.139  -4.798  -0.706
   39    HB2  SER   8           HB2      SER   8   7.117  -7.093  -0.864
   40    HB3  SER   8           HB1      SER   8   5.819  -7.677   0.175
   41    HG   SER   8           HG       SER   8   4.364  -7.328  -1.405
   42    H    CYS   9           HN       CYS   9   5.299  -4.066   1.950
   43    HA   CYS   9           HA       CYS   9   2.634  -5.094   2.369
   44    HB2  CYS   9           HB2      CYS   9   2.920  -3.162   4.197
   45    HB3  CYS   9           HB1      CYS   9   3.594  -4.777   4.401
   46    HA   PRO  10           HA       PRO  10   0.993  -1.271   0.603
   47    HB2  PRO  10           HB2      PRO  10  -1.132  -2.203  -0.630
   48    HB3  PRO  10           HB1      PRO  10   0.472  -2.439  -1.325
   49    HG2  PRO  10           HG2      PRO  10  -1.243  -4.367   0.169
   50    HG3  PRO  10           HG1      PRO  10  -0.206  -4.641  -1.240
   51    HD2  PRO  10           HD2      PRO  10   0.479  -5.164   1.424
   52    HD3  PRO  10           HD1      PRO  10   1.610  -5.055   0.067
   53    H    LYS  11           HN       LYS  11  -0.755  -0.039   1.272
   54    HA   LYS  11           HA       LYS  11  -2.183  -1.171   3.585
   55    HB2  LYS  11           HB2      LYS  11  -1.445   1.705   2.995
   56    HB3  LYS  11           HB1      LYS  11  -2.444   1.189   4.343
   57    HG2  LYS  11           HG2      LYS  11  -0.562  -0.104   5.239
   58    HG3  LYS  11           HG1      LYS  11   0.433   0.440   3.892
   59    HD2  LYS  11           HD2      LYS  11   0.848   1.750   5.921
   60    HD3  LYS  11           HD1      LYS  11   0.210   2.742   4.610
   61    HE2  LYS  11           HE2      LYS  11  -2.035   2.593   5.623
   62    HE3  LYS  11           HE1      LYS  11  -1.360   1.649   6.950
   63    HZ1  LYS  11           HZ1      LYS  11  -0.569   4.425   6.259
   64    HZ2  LYS  11           HZ2      LYS  11   0.002   3.522   7.569
   65    HZ3  LYS  11           HZ3      LYS  11  -1.619   3.995   7.512
   66    H    TYR  12           HN       TYR  12  -4.389  -1.019   3.636
   67    HA   TYR  12           HA       TYR  12  -5.617   0.180   1.250
   68    HB2  TYR  12           HB2      TYR  12  -6.289  -2.346   2.700
   69    HB3  TYR  12           HB1      TYR  12  -7.506  -1.508   1.754
   70    HD1  TYR  12           HD1      TYR  12  -7.902  -2.625  -0.171
   71    HD2  TYR  12           HD2      TYR  12  -3.883  -2.274   1.151
   72    HE1  TYR  12           HE1      TYR  12  -7.147  -3.782  -2.194
   73    HE2  TYR  12           HE2      TYR  12  -3.111  -3.436  -0.867
   74    HH   TYR  12           HH       TYR  12  -5.117  -3.968  -3.557
   75    H    PHE  13           HN       PHE  13  -7.486   1.257   1.447
   76    HA   PHE  13           HA       PHE  13  -8.466   1.822   4.165
   77    HB2  PHE  13           HB2      PHE  13  -7.656   3.771   2.760
   78    HB3  PHE  13           HB1      PHE  13  -8.958   3.417   1.636
   79    HD1  PHE  13           HD1      PHE  13 -11.331   3.546   2.483
   80    HD2  PHE  13           HD2      PHE  13  -8.004   5.075   4.635
   81    HE1  PHE  13           HE1      PHE  13 -12.845   4.969   3.796
   82    HE2  PHE  13           HE2      PHE  13  -9.503   6.498   5.959
   83    HZ   PHE  13           HZ       PHE  13 -11.934   6.450   5.544
   84    H    ARG  14           HN       ARG  14 -10.123   0.509   4.562
   85    HA   ARG  14           HA       ARG  14 -11.870  -0.904   4.293
   86    HB2  ARG  14           HB2      ARG  14 -12.425   0.957   1.993
   87    HB3  ARG  14           HB1      ARG  14 -13.465  -0.403   2.362
   88    HG2  ARG  14           HG2      ARG  14 -13.945   0.531   4.558
   89    HG3  ARG  14           HG1      ARG  14 -12.833   1.874   4.249
   90    HD2  ARG  14           HD2      ARG  14 -15.104   2.611   3.855
   91    HD3  ARG  14           HD1      ARG  14 -14.231   2.547   2.326
   92    HE   ARG  14           HE       ARG  14 -16.123   0.449   3.188
   93   HH11  ARG  14          HH11      ARG  14 -14.823   2.595   0.739
   94   HH12  ARG  14          HH12      ARG  14 -15.846   1.984  -0.517
   95   HH21  ARG  14          HH21      ARG  14 -17.467  -0.358   1.528
   96   HH22  ARG  14          HH22      ARG  14 -17.347   0.305  -0.069
   97    H    ASN  15           HN       ASN  15 -11.425  -0.362   0.844
   98    HA   ASN  15           HA       ASN  15 -10.146  -2.973   0.577
   99    HB2  ASN  15           HB2      ASN  15 -12.682  -2.109  -0.778
  100    HB3  ASN  15           HB1      ASN  15 -11.667  -3.384  -1.423
  101   HD21  ASN  15          HD21      ASN  15 -10.910  -4.452   1.129
  102   HD22  ASN  15          HD22      ASN  15 -12.305  -5.244   1.773
  103    H    SER  16           HN       SER  16  -9.687   0.095   0.135
  104    HA   SER  16           HA       SER  16  -8.771  -0.126  -2.663
  105    HB2  SER  16           HB2      SER  16 -10.493   1.638  -2.132
  106    HB3  SER  16           HB1      SER  16  -9.295   2.413  -1.099
  107    HG   SER  16           HG       SER  16  -9.457   3.212  -3.319
  108    H    GLN  17           HN       GLN  17  -6.638  -0.287  -2.938
  109    HA   GLN  17           HA       GLN  17  -4.803  -0.047  -0.781
  110    HB2  GLN  17           HB2      GLN  17  -4.460  -1.481  -2.810
  111    HB3  GLN  17           HB1      GLN  17  -4.151  -0.015  -3.729
  112    HG2  GLN  17           HG2      GLN  17  -2.262   0.482  -2.244
  113    HG3  GLN  17           HG1      GLN  17  -2.568  -1.010  -1.376
  114   HE21  GLN  17          HE21      GLN  17  -1.275   0.387  -4.263
  115   HE22  GLN  17          HE22      GLN  17  -0.597  -1.067  -4.899
  116    H    ILE  18           HN       ILE  18  -4.020   1.741   0.077
  117    HA   ILE  18           HA       ILE  18  -4.291   4.239  -1.406
  118    HB   ILE  18           HB       ILE  18  -3.772   5.279   0.872
  119   HG12  ILE  18          HG12      ILE  18  -4.643   2.549   1.810
  120   HG13  ILE  18          HG11      ILE  18  -2.998   3.156   1.925
  121   HG21  ILE  18          HG21      ILE  18  -6.116   5.119   1.537
  122   HG22  ILE  18          HG22      ILE  18  -6.323   3.746   0.448
  123   HG23  ILE  18          HG23      ILE  18  -5.950   5.342  -0.204
  124   HD11  ILE  18          HD11      ILE  18  -5.417   4.329   3.259
  125   HD12  ILE  18          HD12      ILE  18  -3.762   4.927   3.404
  126   HD13  ILE  18          HD13      ILE  18  -4.183   3.332   4.030
  127    H    CYS  19           HN       CYS  19  -1.918   2.064  -0.299
  128    HA   CYS  19           HA       CYS  19   0.066   3.397  -1.800
  129    HB2  CYS  19           HB2      CYS  19   1.594   4.086  -0.164
  130    HB3  CYS  19           HB1      CYS  19   0.048   4.731   0.362
  131    H    HIS  20           HN       HIS  20   2.191   2.240  -1.553
  132    HA   HIS  20           HA       HIS  20   1.798  -0.542  -0.731
  133    HB2  HIS  20           HB2      HIS  20   2.898  -1.367  -2.708
  134    HB3  HIS  20           HB1      HIS  20   1.524  -0.393  -3.183
  135    HD1  HIS  20           HD1      HIS  20   5.035  -0.877  -3.839
  136    HD2  HIS  20           HD2      HIS  20   2.359   2.288  -4.065
  137    HE1  HIS  20           HE1      HIS  20   6.142   0.836  -5.302
  138    HE2  HIS  20           HE2      HIS  20   4.411   2.643  -5.601
  139    H    CYS  21           HN       CYS  21   3.897  -1.678  -0.514
  140    HA   CYS  21           HA       CYS  21   5.865   0.172   0.606
  141    HB2  CYS  21           HB2      CYS  21   5.300  -2.745   0.931
  142    HB3  CYS  21           HB1      CYS  21   6.909  -2.150   1.289
  143    H    CYS  22           HN       CYS  22   7.741   0.538  -0.292
  144    HA   CYS  22           HA       CYS  22   8.148  -0.020  -3.014
  145    HB2  CYS  22           HB2      CYS  22   9.339   1.608  -0.964
  146    HB3  CYS  22           HB1      CYS  22  10.586   0.835  -1.931
  147    HN1  NH2  23           HN1      NH2  23   9.698  -1.240  -0.101
  148    HN2  NH2  23           HN2      NH2  23  10.492  -2.566  -0.865
  Start of MODEL   17
    1    H1   MET   1           HT1      MET   1   2.709   5.508  -4.182
    2    H2   MET   1           HT2      MET   1   4.301   6.026  -4.384
    3    H3   MET   1           HT3      MET   1   3.049   7.157  -4.331
    4    HA   MET   1           HA       MET   1   4.282   7.109  -2.265
    5    HB2  MET   1           HB2      MET   1   1.939   7.736  -2.174
    6    HB3  MET   1           HB1      MET   1   1.459   6.044  -2.114
    7    HG2  MET   1           HG2      MET   1   1.338   7.153   0.065
    8    HG3  MET   1           HG1      MET   1   2.437   5.780   0.050
    9    HE1  MET   1           HE1      MET   1   4.235   8.034   2.614
   10    HE2  MET   1           HE2      MET   1   3.611   6.427   2.245
   11    HE3  MET   1           HE3      MET   1   2.499   7.781   2.442
   12    H    CYS   2           HN       CYS   2   5.872   5.761  -1.750
   13    HA   CYS   2           HA       CYS   2   5.292   2.965  -1.187
   14    HB2  CYS   2           HB2      CYS   2   7.842   4.541  -1.350
   15    HB3  CYS   2           HB1      CYS   2   7.792   2.913  -0.691
   16    H    CYS   3           HN       CYS   3   4.838   2.256   0.735
   17    HA   CYS   3           HA       CYS   3   5.244   4.015   3.035
   18    HB2  CYS   3           HB2      CYS   3   3.394   1.703   2.521
   19    HB3  CYS   3           HB1      CYS   3   3.604   2.404   4.121
   20    H    GLY   4           HN       GLY   4   7.305   2.154   1.795
   21    HA2  GLY   4           HA2      GLY   4   8.822   1.592   3.910
   22    HA3  GLY   4           HA1      GLY   4   7.735   0.220   3.897
   23    H    GLU   5           HN       GLU   5  10.603   1.513   2.696
   24    HA   GLU   5           HA       GLU   5  10.728  -0.136   0.345
   25    HB2  GLU   5           HB2      GLU   5  12.853   0.777  -0.047
   26    HB3  GLU   5           HB1      GLU   5  11.929   2.087   0.671
   27    HG2  GLU   5           HG2      GLU   5  13.031   1.849   2.746
   28    HG3  GLU   5           HG1      GLU   5  13.755   0.317   2.254
   29    H    GLY   6           HN       GLY   6  11.988  -1.963   0.056
   30    HA2  GLY   6           HA2      GLY   6  13.011  -3.939   0.691
   31    HA3  GLY   6           HA1      GLY   6  13.263  -3.257   2.294
   32    H    SER   7           HN       SER   7  10.128  -2.839   1.314
   33    HA   SER   7           HA       SER   7   9.212  -5.205   2.787
   34    HB2  SER   7           HB2      SER   7   8.128  -2.384   2.891
   35    HB3  SER   7           HB1      SER   7   7.474  -3.770   3.772
   36    HG   SER   7           HG       SER   7   9.764  -3.902   4.612
   37    H    SER   8           HN       SER   8   6.940  -5.791   2.295
   38    HA   SER   8           HA       SER   8   6.197  -5.074  -0.464
   39    HB2  SER   8           HB2      SER   8   7.259  -7.366  -0.174
   40    HB3  SER   8           HB1      SER   8   5.839  -7.811   0.768
   41    HG   SER   8           HG       SER   8   5.780  -6.852  -1.907
   42    H    CYS   9           HN       CYS   9   5.280  -3.985   2.047
   43    HA   CYS   9           HA       CYS   9   2.629  -5.064   2.520
   44    HB2  CYS   9           HB2      CYS   9   2.850  -2.979   4.200
   45    HB3  CYS   9           HB1      CYS   9   3.506  -4.576   4.553
   46    HA   PRO  10           HA       PRO  10   0.927  -1.418   0.462
   47    HB2  PRO  10           HB2      PRO  10  -1.137  -2.500  -0.759
   48    HB3  PRO  10           HB1      PRO  10   0.491  -2.700  -1.414
   49    HG2  PRO  10           HG2      PRO  10  -1.168  -4.624   0.149
   50    HG3  PRO  10           HG1      PRO  10  -0.098  -4.921  -1.232
   51    HD2  PRO  10           HD2      PRO  10   0.571  -5.294   1.461
   52    HD3  PRO  10           HD1      PRO  10   1.719  -5.183   0.116
   53    H    LYS  11           HN       LYS  11  -0.776  -0.182   1.146
   54    HA   LYS  11           HA       LYS  11  -2.216  -1.300   3.456
   55    HB2  LYS  11           HB2      LYS  11  -1.449   1.584   2.947
   56    HB3  LYS  11           HB1      LYS  11  -2.298   0.981   4.359
   57    HG2  LYS  11           HG2      LYS  11  -0.320  -0.380   4.933
   58    HG3  LYS  11           HG1      LYS  11   0.524   0.322   3.559
   59    HD2  LYS  11           HD2      LYS  11   1.196   1.506   5.516
   60    HD3  LYS  11           HD1      LYS  11   0.156   2.570   4.566
   61    HE2  LYS  11           HE2      LYS  11  -0.405   2.709   6.927
   62    HE3  LYS  11           HE1      LYS  11  -1.738   2.000   6.021
   63    HZ1  LYS  11           HZ1      LYS  11  -1.321   0.809   8.082
   64    HZ2  LYS  11           HZ2      LYS  11   0.267   0.488   7.606
   65    HZ3  LYS  11           HZ3      LYS  11  -1.022  -0.187   6.749
   66    H    TYR  12           HN       TYR  12  -4.412  -1.042   3.541
   67    HA   TYR  12           HA       TYR  12  -5.627   0.234   1.189
   68    HB2  TYR  12           HB2      TYR  12  -6.357  -2.327   2.560
   69    HB3  TYR  12           HB1      TYR  12  -7.510  -1.459   1.563
   70    HD1  TYR  12           HD1      TYR  12  -3.952  -2.641   1.302
   71    HD2  TYR  12           HD2      TYR  12  -7.739  -2.186  -0.563
   72    HE1  TYR  12           HE1      TYR  12  -3.107  -3.814  -0.683
   73    HE2  TYR  12           HE2      TYR  12  -6.909  -3.343  -2.558
   74    HH   TYR  12           HH       TYR  12  -4.131  -5.166  -2.594
   75    H    PHE  13           HN       PHE  13  -7.513   1.292   1.425
   76    HA   PHE  13           HA       PHE  13  -8.482   1.769   4.164
   77    HB2  PHE  13           HB2      PHE  13  -7.718   3.776   2.864
   78    HB3  PHE  13           HB1      PHE  13  -8.949   3.418   1.664
   79    HD1  PHE  13           HD1      PHE  13 -11.349   3.570   2.294
   80    HD2  PHE  13           HD2      PHE  13  -8.221   4.890   4.842
   81    HE1  PHE  13           HE1      PHE  13 -12.966   4.914   3.567
   82    HE2  PHE  13           HE2      PHE  13  -9.821   6.234   6.128
   83    HZ   PHE  13           HZ       PHE  13 -12.202   6.248   5.496
   84    H    ARG  14           HN       ARG  14 -10.130   0.452   4.549
   85    HA   ARG  14           HA       ARG  14 -11.870  -0.970   4.268
   86    HB2  ARG  14           HB2      ARG  14 -12.453   0.908   1.982
   87    HB3  ARG  14           HB1      ARG  14 -13.476  -0.468   2.345
   88    HG2  ARG  14           HG2      ARG  14 -13.930   0.453   4.571
   89    HG3  ARG  14           HG1      ARG  14 -12.867   1.826   4.223
   90    HD2  ARG  14           HD2      ARG  14 -15.160   2.507   3.875
   91    HD3  ARG  14           HD1      ARG  14 -14.340   2.427   2.318
   92    HE   ARG  14           HE       ARG  14 -15.940   0.120   3.163
   93   HH11  ARG  14          HH11      ARG  14 -15.578   2.928   1.108
   94   HH12  ARG  14          HH12      ARG  14 -16.803   2.427  -0.013
   95   HH21  ARG  14          HH21      ARG  14 -17.568  -0.535   1.689
   96   HH22  ARG  14          HH22      ARG  14 -17.930   0.464   0.316
   97    H    ASN  15           HN       ASN  15 -11.540  -0.419   0.825
   98    HA   ASN  15           HA       ASN  15 -10.085  -2.931   0.512
   99    HB2  ASN  15           HB2      ASN  15 -12.624  -2.184  -0.924
  100    HB3  ASN  15           HB1      ASN  15 -11.561  -3.478  -1.438
  101   HD21  ASN  15          HD21      ASN  15 -10.943  -4.362   1.243
  102   HD22  ASN  15          HD22      ASN  15 -12.363  -5.152   1.835
  103    H    SER  16           HN       SER  16  -9.812   0.165   0.138
  104    HA   SER  16           HA       SER  16  -8.941   0.100  -2.682
  105    HB2  SER  16           HB2      SER  16 -10.663   1.816  -2.004
  106    HB3  SER  16           HB1      SER  16  -9.447   2.537  -0.952
  107    HG   SER  16           HG       SER  16  -9.691   2.620  -3.706
  108    H    GLN  17           HN       GLN  17  -6.795   0.078  -3.054
  109    HA   GLN  17           HA       GLN  17  -5.013   0.059  -0.810
  110    HB2  GLN  17           HB2      GLN  17  -4.746  -1.312  -2.930
  111    HB3  GLN  17           HB1      GLN  17  -4.199   0.168  -3.707
  112    HG2  GLN  17           HG2      GLN  17  -2.392   0.339  -2.057
  113    HG3  GLN  17           HG1      GLN  17  -2.934  -1.160  -1.323
  114   HE21  GLN  17          HE21      GLN  17  -1.291   0.263  -4.012
  115   HE22  GLN  17          HE22      GLN  17  -0.709  -1.212  -4.693
  116    H    ILE  18           HN       ILE  18  -4.063   1.744   0.094
  117    HA   ILE  18           HA       ILE  18  -4.277   4.316  -1.268
  118    HB   ILE  18           HB       ILE  18  -3.690   5.233   1.051
  119   HG12  ILE  18          HG12      ILE  18  -4.652   2.492   1.858
  120   HG13  ILE  18          HG11      ILE  18  -2.994   3.053   2.016
  121   HG21  ILE  18          HG21      ILE  18  -6.307   3.835   0.566
  122   HG22  ILE  18          HG22      ILE  18  -5.866   5.446  -0.001
  123   HG23  ILE  18          HG23      ILE  18  -6.038   5.134   1.727
  124   HD11  ILE  18          HD11      ILE  18  -4.149   3.166   4.124
  125   HD12  ILE  18          HD12      ILE  18  -5.411   4.166   3.405
  126   HD13  ILE  18          HD13      ILE  18  -3.770   4.793   3.558
  127    H    CYS  19           HN       CYS  19  -1.962   2.006  -0.343
  128    HA   CYS  19           HA       CYS  19   0.039   3.368  -1.791
  129    HB2  CYS  19           HB2      CYS  19   1.601   3.946  -0.139
  130    HB3  CYS  19           HB1      CYS  19   0.074   4.603   0.423
  131    H    HIS  20           HN       HIS  20   2.176   2.194  -1.525
  132    HA   HIS  20           HA       HIS  20   1.790  -0.608  -0.794
  133    HB2  HIS  20           HB2      HIS  20   2.887  -1.391  -2.786
  134    HB3  HIS  20           HB1      HIS  20   1.517  -0.407  -3.252
  135    HD1  HIS  20           HD1      HIS  20   5.034  -0.868  -3.878
  136    HD2  HIS  20           HD2      HIS  20   2.360   2.303  -4.063
  137    HE1  HIS  20           HE1      HIS  20   6.172   0.890  -5.265
  138    HE2  HIS  20           HE2      HIS  20   4.467   2.731  -5.511
  139    H    CYS  21           HN       CYS  21   3.873  -1.717  -0.523
  140    HA   CYS  21           HA       CYS  21   5.839   0.164   0.551
  141    HB2  CYS  21           HB2      CYS  21   5.250  -2.731   0.987
  142    HB3  CYS  21           HB1      CYS  21   6.862  -2.136   1.334
  143    H    CYS  22           HN       CYS  22   7.716   0.500  -0.349
  144    HA   CYS  22           HA       CYS  22   8.131  -0.062  -3.051
  145    HB2  CYS  22           HB2      CYS  22   9.393   1.478  -0.968
  146    HB3  CYS  22           HB1      CYS  22  10.603   0.684  -1.965
  147    HN1  NH2  23           HN1      NH2  23   9.542  -1.466  -0.168
  148    HN2  NH2  23           HN2      NH2  23  10.325  -2.779  -0.966
  Start of MODEL   18
    1    H1   MET   1           HT1      MET   1   2.791   6.832  -4.591
    2    H2   MET   1           HT2      MET   1   2.419   5.229  -4.220
    3    H3   MET   1           HT3      MET   1   3.991   5.647  -4.664
    4    HA   MET   1           HA       MET   1   4.260   6.960  -2.684
    5    HB2  MET   1           HB2      MET   1   1.898   7.625  -2.452
    6    HB3  MET   1           HB1      MET   1   1.478   5.975  -2.014
    7    HG2  MET   1           HG2      MET   1   2.977   6.180  -0.047
    8    HG3  MET   1           HG1      MET   1   3.222   7.868  -0.471
    9    HE1  MET   1           HE1      MET   1   2.192   6.844   2.387
   10    HE2  MET   1           HE2      MET   1   0.958   8.062   2.715
   11    HE3  MET   1           HE3      MET   1   2.490   8.535   1.981
   12    H    CYS   2           HN       CYS   2   5.813   5.739  -1.891
   13    HA   CYS   2           HA       CYS   2   5.314   2.945  -1.250
   14    HB2  CYS   2           HB2      CYS   2   7.817   4.608  -1.318
   15    HB3  CYS   2           HB1      CYS   2   7.780   2.958  -0.719
   16    H    CYS   3           HN       CYS   3   4.828   2.268   0.690
   17    HA   CYS   3           HA       CYS   3   5.154   4.090   2.958
   18    HB2  CYS   3           HB2      CYS   3   3.319   1.775   2.432
   19    HB3  CYS   3           HB1      CYS   3   3.532   2.437   4.049
   20    H    GLY   4           HN       GLY   4   7.150   1.994   1.741
   21    HA2  GLY   4           HA2      GLY   4   8.577   1.517   4.018
   22    HA3  GLY   4           HA1      GLY   4   7.519   0.131   3.859
   23    H    GLU   5           HN       GLU   5  10.472   1.465   3.001
   24    HA   GLU   5           HA       GLU   5  10.840  -0.064   0.597
   25    HB2  GLU   5           HB2      GLU   5  13.009   0.836   0.500
   26    HB3  GLU   5           HB1      GLU   5  12.020   2.119   1.176
   27    HG2  GLU   5           HG2      GLU   5  12.858   1.717   3.365
   28    HG3  GLU   5           HG1      GLU   5  13.676   0.246   2.837
   29    H    GLY   6           HN       GLY   6  12.069  -1.918   0.352
   30    HA2  GLY   6           HA2      GLY   6  13.038  -3.916   0.975
   31    HA3  GLY   6           HA1      GLY   6  13.224  -3.276   2.601
   32    H    SER   7           HN       SER   7  10.112  -2.882   1.491
   33    HA   SER   7           HA       SER   7   9.194  -5.368   2.738
   34    HB2  SER   7           HB2      SER   7   8.104  -2.579   3.138
   35    HB3  SER   7           HB1      SER   7   7.381  -4.054   3.791
   36    HG   SER   7           HG       SER   7   9.845  -4.188   4.543
   37    H    SER   8           HN       SER   8   7.018  -6.012   2.086
   38    HA   SER   8           HA       SER   8   6.224  -4.918  -0.527
   39    HB2  SER   8           HB2      SER   8   6.123  -7.800   0.388
   40    HB3  SER   8           HB1      SER   8   5.523  -7.205  -1.160
   41    HG   SER   8           HG       SER   8   7.505  -7.748  -1.724
   42    H    CYS   9           HN       CYS   9   5.249  -3.944   1.848
   43    HA   CYS   9           HA       CYS   9   2.626  -5.116   2.316
   44    HB2  CYS   9           HB2      CYS   9   2.801  -3.066   4.045
   45    HB3  CYS   9           HB1      CYS   9   3.484  -4.658   4.369
   46    HA   PRO  10           HA       PRO  10   0.932  -1.434   0.312
   47    HB2  PRO  10           HB2      PRO  10  -1.124  -2.481  -0.947
   48    HB3  PRO  10           HB1      PRO  10   0.508  -2.676  -1.594
   49    HG2  PRO  10           HG2      PRO  10  -1.157  -4.623  -0.062
   50    HG3  PRO  10           HG1      PRO  10  -0.109  -4.898  -1.462
   51    HD2  PRO  10           HD2      PRO  10   0.607  -5.352   1.195
   52    HD3  PRO  10           HD1      PRO  10   1.740  -5.162  -0.153
   53    H    LYS  11           HN       LYS  11  -0.725  -0.203   1.059
   54    HA   LYS  11           HA       LYS  11  -2.166  -1.373   3.338
   55    HB2  LYS  11           HB2      LYS  11  -1.366   1.506   2.858
   56    HB3  LYS  11           HB1      LYS  11  -2.284   0.927   4.237
   57    HG2  LYS  11           HG2      LYS  11  -0.344  -0.508   4.851
   58    HG3  LYS  11           HG1      LYS  11   0.562   0.254   3.550
   59    HD2  LYS  11           HD2      LYS  11   1.067   1.288   5.696
   60    HD3  LYS  11           HD1      LYS  11   0.270   2.431   4.612
   61    HE2  LYS  11           HE2      LYS  11  -0.603   2.547   6.917
   62    HE3  LYS  11           HE1      LYS  11  -1.840   2.094   5.748
   63    HZ1  LYS  11           HZ1      LYS  11  -0.365   0.187   7.483
   64    HZ2  LYS  11           HZ2      LYS  11  -1.620  -0.197   6.418
   65    HZ3  LYS  11           HZ3      LYS  11  -1.932   0.755   7.777
   66    H    TYR  12           HN       TYR  12  -4.336  -1.231   3.397
   67    HA   TYR  12           HA       TYR  12  -5.610   0.199   1.171
   68    HB2  TYR  12           HB2      TYR  12  -6.303  -2.445   2.404
   69    HB3  TYR  12           HB1      TYR  12  -7.470  -1.523   1.474
   70    HD1  TYR  12           HD1      TYR  12  -3.895  -2.599   1.072
   71    HD2  TYR  12           HD2      TYR  12  -7.752  -2.205  -0.659
   72    HE1  TYR  12           HE1      TYR  12  -3.068  -3.649  -0.984
   73    HE2  TYR  12           HE2      TYR  12  -6.940  -3.246  -2.726
   74    HH   TYR  12           HH       TYR  12  -4.733  -3.550  -3.897
   75    H    PHE  13           HN       PHE  13  -7.450   1.289   1.553
   76    HA   PHE  13           HA       PHE  13  -8.298   1.572   4.355
   77    HB2  PHE  13           HB2      PHE  13  -7.498   3.618   3.045
   78    HB3  PHE  13           HB1      PHE  13  -8.937   3.431   2.057
   79    HD1  PHE  13           HD1      PHE  13 -11.195   3.498   3.252
   80    HD2  PHE  13           HD2      PHE  13  -7.551   4.796   5.014
   81    HE1  PHE  13           HE1      PHE  13 -12.461   4.847   4.867
   82    HE2  PHE  13           HE2      PHE  13  -8.805   6.142   6.637
   83    HZ   PHE  13           HZ       PHE  13 -11.270   6.173   6.570
   84    H    ARG  14           HN       ARG  14  -9.955   0.265   4.713
   85    HA   ARG  14           HA       ARG  14 -11.796  -1.028   4.450
   86    HB2  ARG  14           HB2      ARG  14 -12.322   1.157   2.517
   87    HB3  ARG  14           HB1      ARG  14 -13.271  -0.307   2.341
   88    HG2  ARG  14           HG2      ARG  14 -14.411   1.421   3.681
   89    HG3  ARG  14           HG1      ARG  14 -14.134  -0.069   4.588
   90    HD2  ARG  14           HD2      ARG  14 -12.256   2.277   4.748
   91    HD3  ARG  14           HD1      ARG  14 -13.683   2.163   5.773
   92    HE   ARG  14           HE       ARG  14 -12.216  -0.216   6.034
   93   HH11  ARG  14          HH11      ARG  14 -11.976   3.181   6.819
   94   HH12  ARG  14          HH12      ARG  14 -10.927   2.929   8.176
   95   HH21  ARG  14          HH21      ARG  14 -10.831  -0.562   7.825
   96   HH22  ARG  14          HH22      ARG  14 -10.280   0.797   8.754
   97    H    ASN  15           HN       ASN  15 -11.253  -0.267   1.049
   98    HA   ASN  15           HA       ASN  15  -9.951  -2.798   0.581
   99    HB2  ASN  15           HB2      ASN  15 -12.473  -3.164   0.482
  100    HB3  ASN  15           HB1      ASN  15 -12.450  -2.166  -0.961
  101   HD21  ASN  15          HD21      ASN  15  -9.944  -4.426  -0.021
  102   HD22  ASN  15          HD22      ASN  15 -10.196  -5.528  -1.329
  103    H    SER  16           HN       SER  16  -9.615   0.212   0.319
  104    HA   SER  16           HA       SER  16  -8.959   0.293  -2.559
  105    HB2  SER  16           HB2      SER  16 -10.619   1.995  -1.677
  106    HB3  SER  16           HB1      SER  16  -9.315   2.659  -0.697
  107    HG   SER  16           HG       SER  16  -9.695   2.739  -3.465
  108    H    GLN  17           HN       GLN  17  -6.834   0.158  -3.009
  109    HA   GLN  17           HA       GLN  17  -4.923   0.108  -0.880
  110    HB2  GLN  17           HB2      GLN  17  -4.750  -1.232  -3.022
  111    HB3  GLN  17           HB1      GLN  17  -4.288   0.265  -3.825
  112    HG2  GLN  17           HG2      GLN  17  -2.374   0.473  -2.324
  113    HG3  GLN  17           HG1      GLN  17  -2.844  -1.010  -1.515
  114   HE21  GLN  17          HE21      GLN  17  -1.365   0.347  -4.339
  115   HE22  GLN  17          HE22      GLN  17  -0.806  -1.145  -4.998
  116    H    ILE  18           HN       ILE  18  -4.074   1.803   0.053
  117    HA   ILE  18           HA       ILE  18  -4.269   4.383  -1.288
  118    HB   ILE  18           HB       ILE  18  -3.641   5.270   1.022
  119   HG12  ILE  18          HG12      ILE  18  -4.538   2.507   1.832
  120   HG13  ILE  18          HG11      ILE  18  -2.880   3.083   1.928
  121   HG21  ILE  18          HG21      ILE  18  -5.968   5.118   1.769
  122   HG22  ILE  18          HG22      ILE  18  -6.247   3.828   0.600
  123   HG23  ILE  18          HG23      ILE  18  -5.856   5.455   0.042
  124   HD11  ILE  18          HD11      ILE  18  -3.976   3.160   4.078
  125   HD12  ILE  18          HD12      ILE  18  -5.243   4.187   3.409
  126   HD13  ILE  18          HD13      ILE  18  -3.589   4.787   3.521
  127    H    CYS  19           HN       CYS  19  -1.946   2.054  -0.405
  128    HA   CYS  19           HA       CYS  19   0.047   3.403  -1.871
  129    HB2  CYS  19           HB2      CYS  19   1.651   3.899  -0.210
  130    HB3  CYS  19           HB1      CYS  19   0.153   4.671   0.280
  131    H    HIS  20           HN       HIS  20   2.168   2.219  -1.670
  132    HA   HIS  20           HA       HIS  20   1.791  -0.580  -0.919
  133    HB2  HIS  20           HB2      HIS  20   2.941  -1.354  -2.906
  134    HB3  HIS  20           HB1      HIS  20   1.519  -0.443  -3.362
  135    HD1  HIS  20           HD1      HIS  20   4.960  -0.827  -4.219
  136    HD2  HIS  20           HD2      HIS  20   2.309   2.363  -4.066
  137    HE1  HIS  20           HE1      HIS  20   5.980   0.969  -5.649
  138    HE2  HIS  20           HE2      HIS  20   4.304   2.852  -5.633
  139    H    CYS  21           HN       CYS  21   3.886  -1.693  -0.663
  140    HA   CYS  21           HA       CYS  21   5.806   0.185   0.491
  141    HB2  CYS  21           HB2      CYS  21   5.232  -2.714   0.863
  142    HB3  CYS  21           HB1      CYS  21   6.835  -2.120   1.253
  143    H    CYS  22           HN       CYS  22   7.646   0.602  -0.384
  144    HA   CYS  22           HA       CYS  22   8.229   0.009  -3.040
  145    HB2  CYS  22           HB2      CYS  22   9.337   1.604  -0.912
  146    HB3  CYS  22           HB1      CYS  22  10.620   0.815  -1.816
  147    HN1  NH2  23           HN1      NH2  23   9.655  -1.212  -0.062
  148    HN2  NH2  23           HN2      NH2  23  10.428  -2.574  -0.780
  Start of MODEL   19
    1    H1   MET   1           HT1      MET   1   2.497   5.397  -4.174
    2    H2   MET   1           HT2      MET   1   4.074   5.945  -4.443
    3    H3   MET   1           HT3      MET   1   2.802   7.048  -4.369
    4    HA   MET   1           HA       MET   1   4.107   7.074  -2.351
    5    HB2  MET   1           HB2      MET   1   1.764   7.667  -2.202
    6    HB3  MET   1           HB1      MET   1   1.311   5.972  -2.084
    7    HG2  MET   1           HG2      MET   1   1.248   7.158   0.065
    8    HG3  MET   1           HG1      MET   1   2.339   5.778   0.058
    9    HE1  MET   1           HE1      MET   1   3.536   6.540   2.230
   10    HE2  MET   1           HE2      MET   1   2.435   7.912   2.353
   11    HE3  MET   1           HE3      MET   1   4.174   8.163   2.499
   12    H    CYS   2           HN       CYS   2   5.688   5.854  -1.655
   13    HA   CYS   2           HA       CYS   2   5.253   3.021  -1.128
   14    HB2  CYS   2           HB2      CYS   2   7.721   4.735  -1.136
   15    HB3  CYS   2           HB1      CYS   2   7.714   3.082  -0.543
   16    H    CYS   3           HN       CYS   3   4.845   2.238   0.790
   17    HA   CYS   3           HA       CYS   3   5.149   3.989   3.124
   18    HB2  CYS   3           HB2      CYS   3   3.281   1.696   2.573
   19    HB3  CYS   3           HB1      CYS   3   3.426   2.470   4.144
   20    H    GLY   4           HN       GLY   4   7.288   2.259   1.989
   21    HA2  GLY   4           HA2      GLY   4   8.636   1.525   4.153
   22    HA3  GLY   4           HA1      GLY   4   7.549   0.164   3.972
   23    H    GLU   5           HN       GLU   5  10.492   1.521   3.064
   24    HA   GLU   5           HA       GLU   5  10.807   0.038   0.625
   25    HB2  GLU   5           HB2      GLU   5  13.012   0.933   0.532
   26    HB3  GLU   5           HB1      GLU   5  11.952   2.215   1.094
   27    HG2  GLU   5           HG2      GLU   5  12.697   1.839   3.383
   28    HG3  GLU   5           HG1      GLU   5  13.743   0.533   2.825
   29    H    GLY   6           HN       GLY   6  12.068  -1.782   0.306
   30    HA2  GLY   6           HA2      GLY   6  13.074  -3.787   0.872
   31    HA3  GLY   6           HA1      GLY   6  13.270  -3.186   2.513
   32    H    SER   7           HN       SER   7  10.144  -2.827   1.370
   33    HA   SER   7           HA       SER   7   9.249  -5.294   2.676
   34    HB2  SER   7           HB2      SER   7   8.068  -2.522   2.934
   35    HB3  SER   7           HB1      SER   7   7.425  -3.985   3.687
   36    HG   SER   7           HG       SER   7   9.800  -4.032   4.520
   37    H    SER   8           HN       SER   8   6.975  -5.879   2.049
   38    HA   SER   8           HA       SER   8   6.313  -4.933  -0.657
   39    HB2  SER   8           HB2      SER   8   7.425  -7.178  -0.683
   40    HB3  SER   8           HB1      SER   8   6.090  -7.801   0.284
   41    HG   SER   8           HG       SER   8   4.723  -6.963  -1.495
   42    H    CYS   9           HN       CYS   9   5.283  -4.100   1.861
   43    HA   CYS   9           HA       CYS   9   2.637  -5.254   2.152
   44    HB2  CYS   9           HB2      CYS   9   2.771  -3.297   3.988
   45    HB3  CYS   9           HB1      CYS   9   3.439  -4.907   4.244
   46    HA   PRO  10           HA       PRO  10   0.981  -1.471   0.298
   47    HB2  PRO  10           HB2      PRO  10  -1.077  -2.448  -1.012
   48    HB3  PRO  10           HB1      PRO  10   0.557  -2.643  -1.657
   49    HG2  PRO  10           HG2      PRO  10  -1.140  -4.612  -0.186
   50    HG3  PRO  10           HG1      PRO  10  -0.112  -4.857  -1.607
   51    HD2  PRO  10           HD2      PRO  10   0.635  -5.428   1.007
   52    HD3  PRO  10           HD1      PRO  10   1.759  -5.169  -0.335
   53    H    LYS  11           HN       LYS  11  -0.731  -0.269   1.011
   54    HA   LYS  11           HA       LYS  11  -2.174  -1.475   3.273
   55    HB2  LYS  11           HB2      LYS  11  -1.354   1.405   2.836
   56    HB3  LYS  11           HB1      LYS  11  -2.336   0.837   4.176
   57    HG2  LYS  11           HG2      LYS  11  -0.488  -0.533   4.976
   58    HG3  LYS  11           HG1      LYS  11   0.490  -0.020   3.608
   59    HD2  LYS  11           HD2      LYS  11   1.072   1.232   5.618
   60    HD3  LYS  11           HD1      LYS  11   0.396   2.291   4.381
   61    HE2  LYS  11           HE2      LYS  11  -1.800   2.155   5.539
   62    HE3  LYS  11           HE1      LYS  11  -1.033   1.205   6.810
   63    HZ1  LYS  11           HZ1      LYS  11  -0.294   3.977   6.052
   64    HZ2  LYS  11           HZ2      LYS  11   0.417   3.067   7.286
   65    HZ3  LYS  11           HZ3      LYS  11  -1.200   3.538   7.409
   66    H    TYR  12           HN       TYR  12  -4.356  -1.298   3.346
   67    HA   TYR  12           HA       TYR  12  -5.613   0.111   1.093
   68    HB2  TYR  12           HB2      TYR  12  -6.375  -2.465   2.427
   69    HB3  TYR  12           HB1      TYR  12  -7.543  -1.530   1.513
   70    HD1  TYR  12           HD1      TYR  12  -3.945  -2.329   0.822
   71    HD2  TYR  12           HD2      TYR  12  -8.004  -2.675  -0.394
   72    HE1  TYR  12           HE1      TYR  12  -3.221  -3.461  -1.231
   73    HE2  TYR  12           HE2      TYR  12  -7.296  -3.801  -2.458
   74    HH   TYR  12           HH       TYR  12  -4.153  -5.000  -2.918
   75    H    PHE  13           HN       PHE  13  -7.373   1.321   1.449
   76    HA   PHE  13           HA       PHE  13  -8.129   1.805   4.250
   77    HB2  PHE  13           HB2      PHE  13  -7.228   3.726   2.833
   78    HB3  PHE  13           HB1      PHE  13  -8.698   3.595   1.881
   79    HD1  PHE  13           HD1      PHE  13  -7.176   4.868   4.852
   80    HD2  PHE  13           HD2      PHE  13 -10.906   3.985   3.013
   81    HE1  PHE  13           HE1      PHE  13  -8.302   6.354   6.445
   82    HE2  PHE  13           HE2      PHE  13 -12.045   5.471   4.606
   83    HZ   PHE  13           HZ       PHE  13 -10.745   6.661   6.328
   84    H    ARG  14           HN       ARG  14  -9.883   0.698   4.747
   85    HA   ARG  14           HA       ARG  14 -11.870  -0.403   4.618
   86    HB2  ARG  14           HB2      ARG  14 -12.196   1.652   2.510
   87    HB3  ARG  14           HB1      ARG  14 -13.276   0.274   2.437
   88    HG2  ARG  14           HG2      ARG  14 -14.318   2.125   3.622
   89    HG3  ARG  14           HG1      ARG  14 -14.050   0.761   4.716
   90    HD2  ARG  14           HD2      ARG  14 -12.073   3.012   4.511
   91    HD3  ARG  14           HD1      ARG  14 -13.498   3.150   5.535
   92    HE   ARG  14           HE       ARG  14 -11.703   0.863   5.925
   93   HH11  ARG  14          HH11      ARG  14 -13.024   3.896   7.065
   94   HH12  ARG  14          HH12      ARG  14 -12.381   3.723   8.664
   95   HH21  ARG  14          HH21      ARG  14 -10.865   0.625   8.034
   96   HH22  ARG  14          HH22      ARG  14 -11.154   1.859   9.217
   97    H    ASN  15           HN       ASN  15 -11.231   0.027   1.177
   98    HA   ASN  15           HA       ASN  15 -10.331  -2.695   0.874
   99    HB2  ASN  15           HB2      ASN  15 -12.858  -2.737   0.858
  100    HB3  ASN  15           HB1      ASN  15 -12.784  -1.779  -0.610
  101   HD21  ASN  15          HD21      ASN  15 -10.534  -4.321   0.231
  102   HD22  ASN  15          HD22      ASN  15 -11.006  -5.404  -1.030
  103    H    SER  16           HN       SER  16  -9.666   0.279   0.343
  104    HA   SER  16           HA       SER  16  -9.033  -0.001  -2.528
  105    HB2  SER  16           HB2      SER  16 -10.611   1.854  -1.971
  106    HB3  SER  16           HB1      SER  16  -9.367   2.561  -0.940
  107    HG   SER  16           HG       SER  16  -8.601   3.456  -2.664
  108    H    GLN  17           HN       GLN  17  -6.935  -0.134  -3.019
  109    HA   GLN  17           HA       GLN  17  -4.940  -0.081  -0.995
  110    HB2  GLN  17           HB2      GLN  17  -4.729  -1.476  -3.007
  111    HB3  GLN  17           HB1      GLN  17  -4.611  -0.027  -3.998
  112    HG2  GLN  17           HG2      GLN  17  -2.566   0.587  -2.843
  113    HG3  GLN  17           HG1      GLN  17  -2.681  -0.863  -1.856
  114   HE21  GLN  17          HE21      GLN  17  -0.622   0.007  -3.764
  115   HE22  GLN  17          HE22      GLN  17  -0.452  -1.302  -4.877
  116    H    ILE  18           HN       ILE  18  -4.011   1.627  -0.124
  117    HA   ILE  18           HA       ILE  18  -4.265   4.188  -1.495
  118    HB   ILE  18           HB       ILE  18  -3.513   5.115   0.771
  119   HG12  ILE  18          HG12      ILE  18  -4.495   2.416   1.688
  120   HG13  ILE  18          HG11      ILE  18  -2.809   2.909   1.700
  121   HG21  ILE  18          HG21      ILE  18  -5.813   5.073   1.596
  122   HG22  ILE  18          HG22      ILE  18  -6.183   3.765   0.470
  123   HG23  ILE  18          HG23      ILE  18  -5.749   5.362  -0.143
  124   HD11  ILE  18          HD11      ILE  18  -3.328   4.658   3.291
  125   HD12  ILE  18          HD12      ILE  18  -3.852   3.085   3.889
  126   HD13  ILE  18          HD13      ILE  18  -5.033   4.214   3.231
  127    H    CYS  19           HN       CYS  19  -1.891   1.911  -0.463
  128    HA   CYS  19           HA       CYS  19   0.101   3.256  -1.979
  129    HB2  CYS  19           HB2      CYS  19   1.641   3.837  -0.289
  130    HB3  CYS  19           HB1      CYS  19   0.102   4.529   0.192
  131    H    HIS  20           HN       HIS  20   2.261   2.126  -1.627
  132    HA   HIS  20           HA       HIS  20   1.901  -0.700  -0.954
  133    HB2  HIS  20           HB2      HIS  20   3.313  -1.331  -2.877
  134    HB3  HIS  20           HB1      HIS  20   1.798  -0.613  -3.375
  135    HD1  HIS  20           HD1      HIS  20   5.386  -0.368  -3.864
  136    HD2  HIS  20           HD2      HIS  20   2.115   2.164  -4.226
  137    HE1  HIS  20           HE1      HIS  20   6.180   1.569  -5.251
  138    HE2  HIS  20           HE2      HIS  20   4.196   3.108  -5.434
  139    H    CYS  21           HN       CYS  21   4.003  -1.765  -0.611
  140    HA   CYS  21           HA       CYS  21   5.848   0.112   0.659
  141    HB2  CYS  21           HB2      CYS  21   5.336  -2.817   0.889
  142    HB3  CYS  21           HB1      CYS  21   6.908  -2.199   1.352
  143    H    CYS  22           HN       CYS  22   7.661   0.645  -0.223
  144    HA   CYS  22           HA       CYS  22   8.269   0.146  -2.887
  145    HB2  CYS  22           HB2      CYS  22   9.288   1.732  -0.727
  146    HB3  CYS  22           HB1      CYS  22  10.622   1.001  -1.606
  147    HN1  NH2  23           HN1      NH2  23   9.596  -1.234   0.050
  148    HN2  NH2  23           HN2      NH2  23  10.484  -2.493  -0.724
  Start of MODEL   20
    1    H1   MET   1           HT1      MET   1   1.937   6.430  -4.493
    2    H2   MET   1           HT2      MET   1   1.602   4.854  -3.982
    3    H3   MET   1           HT3      MET   1   3.115   5.225  -4.641
    4    HA   MET   1           HA       MET   1   3.633   6.652  -2.797
    5    HB2  MET   1           HB2      MET   1   1.409   7.425  -2.242
    6    HB3  MET   1           HB1      MET   1   0.897   5.791  -1.842
    7    HG2  MET   1           HG2      MET   1   2.414   5.760   0.050
    8    HG3  MET   1           HG1      MET   1   2.967   7.378  -0.352
    9    HE1  MET   1           HE1      MET   1  -0.219   9.536   0.314
   10    HE2  MET   1           HE2      MET   1   0.246   8.809  -1.223
   11    HE3  MET   1           HE3      MET   1   1.472   9.540  -0.189
   12    H    CYS   2           HN       CYS   2   5.230   5.544  -1.912
   13    HA   CYS   2           HA       CYS   2   4.823   2.748  -1.225
   14    HB2  CYS   2           HB2      CYS   2   7.261   4.453  -1.539
   15    HB3  CYS   2           HB1      CYS   2   7.338   2.893  -0.732
   16    H    CYS   3           HN       CYS   3   4.613   1.980   0.737
   17    HA   CYS   3           HA       CYS   3   4.543   3.784   2.987
   18    HB2  CYS   3           HB2      CYS   3   4.300   0.866   3.416
   19    HB3  CYS   3           HB1      CYS   3   3.310   2.178   4.041
   20    H    GLY   4           HN       GLY   4   6.798   1.582   1.582
   21    HA2  GLY   4           HA2      GLY   4   8.911   2.309   3.196
   22    HA3  GLY   4           HA1      GLY   4   8.221   0.864   3.905
   23    H    GLU   5           HN       GLU   5  10.725   1.730   2.210
   24    HA   GLU   5           HA       GLU   5  10.601  -0.126   0.021
   25    HB2  GLU   5           HB2      GLU   5  12.753   0.630  -0.574
   26    HB3  GLU   5           HB1      GLU   5  11.902   2.043   0.032
   27    HG2  GLU   5           HG2      GLU   5  13.056   1.849   2.159
   28    HG3  GLU   5           HG1      GLU   5  13.876   0.396   1.587
   29    H    GLY   6           HN       GLY   6  11.891  -1.974  -0.233
   30    HA2  GLY   6           HA2      GLY   6  12.955  -3.903   0.450
   31    HA3  GLY   6           HA1      GLY   6  13.346  -3.101   1.966
   32    H    SER   7           HN       SER   7  10.096  -2.918   1.140
   33    HA   SER   7           HA       SER   7   9.421  -5.183   2.869
   34    HB2  SER   7           HB2      SER   7   8.282  -2.388   2.920
   35    HB3  SER   7           HB1      SER   7   7.648  -3.747   3.854
   36    HG   SER   7           HG       SER   7   9.631  -3.864   4.937
   37    H    SER   8           HN       SER   8   7.212  -5.965   2.600
   38    HA   SER   8           HA       SER   8   6.165  -5.474  -0.109
   39    HB2  SER   8           HB2      SER   8   7.197  -7.697   0.117
   40    HB3  SER   8           HB1      SER   8   6.141  -8.051   1.482
   41    HG   SER   8           HG       SER   8   4.358  -7.786   0.015
   42    H    CYS   9           HN       CYS   9   5.376  -3.980   2.125
   43    HA   CYS   9           HA       CYS   9   2.777  -5.031   2.954
   44    HB2  CYS   9           HB2      CYS   9   3.143  -2.820   4.435
   45    HB3  CYS   9           HB1      CYS   9   3.790  -4.396   4.883
   46    HA   PRO  10           HA       PRO  10   1.053  -1.484   0.766
   47    HB2  PRO  10           HB2      PRO  10  -0.997  -2.591  -0.433
   48    HB3  PRO  10           HB1      PRO  10   0.628  -2.803  -1.085
   49    HG2  PRO  10           HG2      PRO  10  -1.034  -4.704   0.499
   50    HG3  PRO  10           HG1      PRO  10   0.049  -5.022  -0.865
   51    HD2  PRO  10           HD2      PRO  10   0.692  -5.329   1.851
   52    HD3  PRO  10           HD1      PRO  10   1.848  -5.271   0.510
   53    H    LYS  11           HN       LYS  11  -0.659  -0.250   1.411
   54    HA   LYS  11           HA       LYS  11  -2.244  -1.375   3.614
   55    HB2  LYS  11           HB2      LYS  11  -1.366   1.487   3.198
   56    HB3  LYS  11           HB1      LYS  11  -2.433   0.941   4.480
   57    HG2  LYS  11           HG2      LYS  11   0.443   0.158   4.095
   58    HG3  LYS  11           HG1      LYS  11  -0.191   1.242   5.325
   59    HD2  LYS  11           HD2      LYS  11  -0.793  -1.703   5.050
   60    HD3  LYS  11           HD1      LYS  11   0.257  -0.963   6.255
   61    HE2  LYS  11           HE2      LYS  11  -1.675   0.259   7.170
   62    HE3  LYS  11           HE1      LYS  11  -2.713  -0.503   5.966
   63    HZ1  LYS  11           HZ1      LYS  11  -2.187  -2.657   6.925
   64    HZ2  LYS  11           HZ2      LYS  11  -2.849  -1.634   8.095
   65    HZ3  LYS  11           HZ3      LYS  11  -1.185  -1.930   8.077
   66    H    TYR  12           HN       TYR  12  -4.402  -1.312   3.410
   67    HA   TYR  12           HA       TYR  12  -5.486   0.251   1.169
   68    HB2  TYR  12           HB2      TYR  12  -6.212  -2.503   2.094
   69    HB3  TYR  12           HB1      TYR  12  -7.325  -1.527   1.150
   70    HD1  TYR  12           HD1      TYR  12  -3.796  -2.750   1.057
   71    HD2  TYR  12           HD2      TYR  12  -7.288  -1.710  -1.123
   72    HE1  TYR  12           HE1      TYR  12  -2.734  -3.547  -1.007
   73    HE2  TYR  12           HE2      TYR  12  -6.237  -2.496  -3.199
   74    HH   TYR  12           HH       TYR  12  -3.374  -4.354  -3.220
   75    H    PHE  13           HN       PHE  13  -7.401   1.270   1.448
   76    HA   PHE  13           HA       PHE  13  -8.475   1.325   4.190
   77    HB2  PHE  13           HB2      PHE  13  -7.596   3.475   3.157
   78    HB3  PHE  13           HB1      PHE  13  -8.903   3.365   1.994
   79    HD1  PHE  13           HD1      PHE  13  -7.892   4.546   5.156
   80    HD2  PHE  13           HD2      PHE  13 -11.296   3.272   2.953
   81    HE1  PHE  13           HE1      PHE  13  -9.349   5.749   6.720
   82    HE2  PHE  13           HE2      PHE  13 -12.762   4.476   4.510
   83    HZ   PHE  13           HZ       PHE  13 -11.793   5.722   6.402
   84    H    ARG  14           HN       ARG  14 -10.095  -0.071   4.281
   85    HA   ARG  14           HA       ARG  14 -11.893  -1.346   3.765
   86    HB2  ARG  14           HB2      ARG  14 -12.366   1.060   2.110
   87    HB3  ARG  14           HB1      ARG  14 -13.246  -0.384   1.658
   88    HG2  ARG  14           HG2      ARG  14 -14.609   0.991   3.107
   89    HG3  ARG  14           HG1      ARG  14 -14.184  -0.511   3.936
   90    HD2  ARG  14           HD2      ARG  14 -12.690   2.083   4.317
   91    HD3  ARG  14           HD1      ARG  14 -14.058   1.609   5.320
   92    HE   ARG  14           HE       ARG  14 -12.139  -0.457   5.334
   93   HH11  ARG  14          HH11      ARG  14 -12.653   2.785   6.554
   94   HH12  ARG  14          HH12      ARG  14 -11.552   2.593   7.885
   95   HH21  ARG  14          HH21      ARG  14 -10.687  -0.710   7.075
   96   HH22  ARG  14          HH22      ARG  14 -10.430   0.609   8.176
   97    H    ASN  15           HN       ASN  15 -11.185  -0.176   0.516
   98    HA   ASN  15           HA       ASN  15  -9.823  -2.625  -0.174
   99    HB2  ASN  15           HB2      ASN  15 -12.320  -3.003  -0.482
  100    HB3  ASN  15           HB1      ASN  15 -12.236  -1.815  -1.772
  101   HD21  ASN  15          HD21      ASN  15  -9.757  -4.156  -0.986
  102   HD22  ASN  15          HD22      ASN  15  -9.891  -5.068  -2.449
  103    H    SER  16           HN       SER  16  -9.549   0.410  -0.049
  104    HA   SER  16           HA       SER  16  -8.688   0.843  -2.833
  105    HB2  SER  16           HB2      SER  16 -10.374   2.461  -1.929
  106    HB3  SER  16           HB1      SER  16  -9.209   2.923  -0.690
  107    HG   SER  16           HG       SER  16  -9.083   4.362  -2.412
  108    H    GLN  17           HN       GLN  17  -6.554   0.721  -3.155
  109    HA   GLN  17           HA       GLN  17  -4.766   0.362  -0.975
  110    HB2  GLN  17           HB2      GLN  17  -4.424  -0.584  -3.281
  111    HB3  GLN  17           HB1      GLN  17  -3.994   1.038  -3.814
  112    HG2  GLN  17           HG2      GLN  17  -2.213   1.042  -2.069
  113    HG3  GLN  17           HG1      GLN  17  -2.565  -0.654  -1.782
  114   HE21  GLN  17          HE21      GLN  17  -2.052  -2.179  -3.432
  115   HE22  GLN  17          HE22      GLN  17  -0.915  -1.791  -4.670
  116    H    ILE  18           HN       ILE  18  -3.991   1.880   0.298
  117    HA   ILE  18           HA       ILE  18  -4.009   4.634  -0.648
  118    HB   ILE  18           HB       ILE  18  -3.487   5.146   1.810
  119   HG12  ILE  18          HG12      ILE  18  -4.654   2.387   2.143
  120   HG13  ILE  18          HG11      ILE  18  -2.972   2.792   2.439
  121   HG21  ILE  18          HG21      ILE  18  -6.145   3.995   1.002
  122   HG22  ILE  18          HG22      ILE  18  -5.592   5.644   0.705
  123   HG23  ILE  18          HG23      ILE  18  -5.868   5.091   2.357
  124   HD11  ILE  18          HD11      ILE  18  -5.351   3.895   3.897
  125   HD12  ILE  18          HD12      ILE  18  -3.666   4.312   4.211
  126   HD13  ILE  18          HD13      ILE  18  -4.235   2.668   4.495
  127    H    CYS  19           HN       CYS  19  -1.873   2.078   0.067
  128    HA   CYS  19           HA       CYS  19   0.173   3.381  -1.336
  129    HB2  CYS  19           HB2      CYS  19   1.856   3.701   0.303
  130    HB3  CYS  19           HB1      CYS  19   0.425   4.542   0.872
  131    H    HIS  20           HN       HIS  20   2.118   2.035  -1.471
  132    HA   HIS  20           HA       HIS  20   1.718  -0.757  -0.667
  133    HB2  HIS  20           HB2      HIS  20   2.623  -1.562  -2.765
  134    HB3  HIS  20           HB1      HIS  20   1.206  -0.579  -3.079
  135    HD1  HIS  20           HD1      HIS  20   4.575  -1.087  -4.189
  136    HD2  HIS  20           HD2      HIS  20   2.010   2.165  -3.909
  137    HE1  HIS  20           HE1      HIS  20   5.535   0.662  -5.716
  138    HE2  HIS  20           HE2      HIS  20   3.849   2.533  -5.690
  139    H    CYS  21           HN       CYS  21   3.822  -1.920  -0.514
  140    HA   CYS  21           HA       CYS  21   5.800   0.010   0.439
  141    HB2  CYS  21           HB2      CYS  21   5.175  -2.816   1.057
  142    HB3  CYS  21           HB1      CYS  21   6.856  -2.336   1.201
  143    H    CYS  22           HN       CYS  22   7.473   0.492  -0.650
  144    HA   CYS  22           HA       CYS  22   7.930  -0.187  -3.272
  145    HB2  CYS  22           HB2      CYS  22   9.286   1.346  -1.190
  146    HB3  CYS  22           HB1      CYS  22  10.376   0.693  -2.403
  147    HN1  NH2  23           HN1      NH2  23   9.402  -1.490  -0.377
  148    HN2  NH2  23           HN2      NH2  23  10.233  -2.784  -1.155