*HEADER    DNA                                     09-JAN-02   1KR8              
*TITLE     REFINEMENT OF D(GCGAAGC) HAIRPIN STRUCTURE USING ONE-AND              
*TITLE    2 TWO-BONDS RESIDUAL DIPOLAR COUPLINGS                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*GP*CP*GP*AP*AP*GP*C)-3';                             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN                     
*SOURCE   4 REPLICATION ORIGINS OF PHAGE PHIX174, IN HERPES SIMPLEX              
*SOURCE   5 VIRUS, IN E. COLI HEAT-SHOCK GENE AND RRNA GENES.                    
*KEYWDS    HAIRPIN, DNA, GA MISMATCH                                             
*EXPDTA    NMR, 14 STRUCTURES                                                    
*AUTHOR    P.PADRTA, R.STEFL, L.ZIDEK, V.SKLENAR                                 
*REVDAT   1   11-DEC-02 1KR8    0                                                
# The atomnumbering does not correspond to the one in 1KR8.pdb. Instead the
# atom numbers, as well as atom/residue names, correspond to default
# naming/numbering convention in AMBER 6.0, the exception being the NOE
# restraints converted by program mardi2amber (search for string "mardi" and
# see the note). Nevertheless, all restraints are in SANDER6 readable format.


####################################################################
#  WC retraints, WC by Saenger
#  GA sheared mismatch is switched off
###################################################################
#
# 1  GUA  H1     7  CYT  N3      1.84   2.04
 &rst
  ixpk= 0, nxpk= 0, iat=  19, 213, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54, 
      rk2=32.0, rk3=32.0, ir6=1, ialtd=0,
 &end
#
# 1  GUA  H21    7  CYT  O2      1.75   1.95
 &rst
  ixpk= 0, nxpk= 0, iat=  22, 215, r1= 1.25, r2= 1.75, r3= 1.95, r4= 2.45,  &end
#
# 1  GUA  N1     7  CYT  N3      2.85   3.05
 &rst
  ixpk= 0, nxpk= 0, iat=  18, 213, r1= 2.35, r2= 2.85, r3= 3.05, r4= 3.55,  &end
#
# 1  GUA  O6     7  CYT  H42     1.80   2.00
 &rst
  ixpk= 0, nxpk= 0, iat=  17, 212, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50,  &end
#
# 1  GUA  O6     7  CYT  N4      2.81   3.01
 &rst
  ixpk= 0, nxpk= 0, iat=  17, 210, r1= 2.31, r2= 2.81, r3= 3.01, r4= 3.51,  &end
#
# 2  CYT  H41    6  GUA  O6      1.80   2.00
 &rst
  ixpk= 0, nxpk= 0, iat=  51, 177, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50,  &end
#
# 2  CYT  N3     6  GUA  H1      1.84   2.04
 &rst
  ixpk= 0, nxpk= 0, iat=  53, 179, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54,  &end
#
# 2  CYT  N3     6  GUA  N1      2.85   3.05
 &rst
  ixpk= 0, nxpk= 0, iat=  53, 178, r1= 2.35, r2= 2.85, r3= 3.05, r4= 3.55,  &end
#
# 2  CYT  N4     6  GUA  O6      2.81   3.01
 &rst
  ixpk= 0, nxpk= 0, iat=  50, 177, r1= 2.31, r2= 2.81, r3= 3.01, r4= 3.51,  &end
#
# 2  CYT  O2     6  GUA  H21     1.75   1.95
 &rst
  ixpk= 0, nxpk= 0, iat=  55, 182, r1= 1.25, r2= 1.75, r3= 1.95, r4= 2.45,  &end
#
# 3  GUA  H22    5  ADE  N7      1.80   2.10
# &rst
#  ixpk= 0, nxpk= 0, iat=  86, 142, r1= 1.30, r2= 1.80, r3= 2.10, r4= 2.60,  &end
#
# 3  GUA  N2     5  ADE  N7      2.80   3.10
# &rst
#  ixpk= 0, nxpk= 0, iat=  84, 142, r1= 2.30, r2= 2.80, r3= 3.10, r4= 3.60,  &end
#
# 3  GUA  N3     5  ADE  H62     1.80   2.10
# &rst
#  ixpk= 0, nxpk= 0, iat=  87, 147, r1= 1.30, r2= 1.80, r3= 2.10, r4= 2.60,  &end
#
# 3  GUA  N3     5  ADE  N6      2.80   3.10
# &rst
#  ixpk= 0, nxpk= 0, iat=  87, 145, r1= 2.30, r2= 2.80, r3= 3.10, r4= 3.60,  &end
################################################################################
#
# NOE distances
# converted by mardi2amber (atomnumbers (iat=...) are in fact residue numbers
# but SANDER 6.0 seems to be happy with the atomnames)
#
# distance constraint number   1
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 1.306, r2 = 1.806, r3 = 3.161, r4 = 3.661,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number   2
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 1.082, r2 = 1.582, r3 = 2.769, r4 = 3.269,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number   3
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 2.127, r2 = 2.627, r3 = 4.598, r4 = 5.098,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number   4
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 2.243, r2 = 2.743, r3 = 4.800, r4 = 5.300,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number   5
 &rst  iat =  1,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H5',
       r1 = 3.213, r2 = 3.713, r3 = 6.499, r4 = 6.999,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number   6
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1',
       r1 = 1.240, r2 = 1.740, r3 = 3.045, r4 = 3.545,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number   7
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H3''',atnam(2)='H2''2',
       r1 = 1.473, r2 = 1.973, r3 = 3.454, r4 = 3.954,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number   8
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.190, r2 = 2.690, r3 = 4.708, r4 = 5.208,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number   9
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.271, r2 = 1.771, r3 = 3.100, r4 = 3.600,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  10
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 1.962, r2 = 2.462, r3 = 4.309, r4 = 4.809,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  11
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.757, r2 = 3.257, r3 = 5.700, r4 = 6.200,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  12
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 4.617, r2 = 5.117, r3 = 8.954, r4 = 9.454,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  13
 &rst  iat =  1,  2, iresid = 1, atnam(1)='H8',atnam(2)='H5',
       r1 = 2.490, r2 = 2.990, r3 = 5.233, r4 = 5.733,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  14
 &rst  iat =  1,  2, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.973, r2 = 3.473, r3 = 6.078, r4 = 6.578,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  15
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 1.402, r2 = 1.902, r3 = 3.328, r4 = 3.828,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  16
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 2.491, r2 = 2.991, r3 = 5.234, r4 = 5.734,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  17
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 1.889, r2 = 2.389, r3 = 4.180, r4 = 4.680,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  18
 &rst  iat =  2,  3, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 2.492, r2 = 2.992, r3 = 5.236, r4 = 5.736,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  19
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H2''1',
       r1 = 0.900, r2 = 1.400, r3 = 2.450, r4 = 2.950,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  20
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1',
       r1 = 1.582, r2 = 2.082, r3 = 3.644, r4 = 4.144,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  21
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H2''2',
       r1 = 1.502, r2 = 2.002, r3 = 3.504, r4 = 4.004,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  22
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.952, r2 = 2.452, r3 = 4.290, r4 = 4.790,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  23
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 2.181, r2 = 2.681, r3 = 4.692, r4 = 5.192,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  24
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 2.079, r2 = 2.579, r3 = 4.513, r4 = 5.013,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  25
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.675, r2 = 2.175, r3 = 3.805, r4 = 4.305,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  26
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 1.270, r2 = 1.770, r3 = 3.097, r4 = 3.597,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  27
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 2.115, r2 = 2.615, r3 = 4.576, r4 = 5.076,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  28
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.314, r2 = 1.814, r3 = 3.175, r4 = 3.675,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  29
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 1.594, r2 = 2.094, r3 = 3.664, r4 = 4.164,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  30
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.317, r2 = 2.817, r3 = 4.930, r4 = 5.430,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  31
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 3.045, r2 = 3.545, r3 = 6.204, r4 = 6.704,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  32
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H5',
       r1 = 0.892, r2 = 1.392, r3 = 2.436, r4 = 2.936,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  33
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 1.560, r2 = 2.060, r3 = 3.605, r4 = 4.105,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  34
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 1.276, r2 = 1.776, r3 = 3.107, r4 = 3.607,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  35
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 2.304, r2 = 2.804, r3 = 4.907, r4 = 5.407,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  36
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 1.734, r2 = 2.234, r3 = 3.909, r4 = 4.409,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  37
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 2.138, r2 = 2.638, r3 = 4.617, r4 = 5.117,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  38
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 2.475, r2 = 2.975, r3 = 5.206, r4 = 5.706,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  39
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 3.343, r2 = 3.843, r3 = 6.725, r4 = 7.225,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  40
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.982, r2 = 2.482, r3 = 4.344, r4 = 4.844,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  41
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 1.646, r2 = 2.146, r3 = 3.756, r4 = 4.256,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  42
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.892, r2 = 3.392, r3 = 5.936, r4 = 6.436,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  43
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.784, r2 = 3.284, r3 = 5.746, r4 = 6.246,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  44
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.317, r2 = 2.817, r3 = 4.929, r4 = 5.429,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  45
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.390, r2 = 1.890, r3 = 3.308, r4 = 3.808,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  46
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 1.793, r2 = 2.293, r3 = 4.012, r4 = 4.512,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  47
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.510, r2 = 3.010, r3 = 5.268, r4 = 5.768,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  48
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 3.976, r2 = 4.476, r3 = 7.833, r4 = 8.333,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  49
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 2.994, r2 = 3.494, r3 = 6.114, r4 = 6.614,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  50
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 1.502, r2 = 2.002, r3 = 3.503, r4 = 4.003,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  51
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 1.581, r2 = 2.081, r3 = 3.641, r4 = 4.141,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  52
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.714, r2 = 2.214, r3 = 3.875, r4 = 4.375,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  53
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 2.232, r2 = 2.732, r3 = 4.781, r4 = 5.281,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  54
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 1.781, r2 = 2.281, r3 = 3.992, r4 = 4.492,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  55
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.951, r2 = 3.451, r3 = 6.039, r4 = 6.539,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  56
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 4.867, r2 = 5.367, r3 = 9.393, r4 = 9.893,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  57
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.047, r2 = 2.547, r3 = 4.458, r4 = 4.958,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  58
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.268, r2 = 1.768, r3 = 3.094, r4 = 3.594,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  59
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 1.662, r2 = 2.162, r3 = 3.784, r4 = 4.284,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  60
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.674, r2 = 3.174, r3 = 5.554, r4 = 6.054,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  61
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 3.599, r2 = 4.099, r3 = 7.173, r4 = 7.673,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  62
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 2.737, r2 = 3.237, r3 = 5.665, r4 = 6.165,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  63
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 1.580, r2 = 2.080, r3 = 3.640, r4 = 4.140,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  64
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H1''',
       r1 = 2.395, r2 = 2.895, r3 = 5.067, r4 = 5.567,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  65
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 1.508, r2 = 2.008, r3 = 3.514, r4 = 4.014,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  66
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.874, r2 = 3.374, r3 = 5.904, r4 = 6.404,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  67
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 2.981, r2 = 3.481, r3 = 6.092, r4 = 6.592,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  68
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 2.634, r2 = 3.134, r3 = 5.485, r4 = 5.985,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  69
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 2.017, r2 = 2.517, r3 = 4.405, r4 = 4.905,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  70
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 1.831, r2 = 2.331, r3 = 4.080, r4 = 4.580,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  71
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.338, r2 = 2.838, r3 = 4.966, r4 = 5.466,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  72
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.466, r2 = 2.966, r3 = 5.191, r4 = 5.691,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  73
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 3.755, r2 = 4.255, r3 = 7.447, r4 = 7.947,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  74
 &rst  iat =  6,  7, iresid = 1, atnam(1)='H8',atnam(2)='H5',
       r1 = 2.654, r2 = 3.154, r3 = 5.519, r4 = 6.019,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  75
 &rst  iat =  6,  7, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 3.058, r2 = 3.558, r3 = 6.227, r4 = 6.727,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  76
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H1''',
       r1 = 2.276, r2 = 2.776, r3 = 4.858, r4 = 5.358,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  77
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 1.300, r2 = 1.800, r3 = 3.150, r4 = 3.650,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  78
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 1.104, r2 = 1.604, r3 = 2.807, r4 = 3.307,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  79
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.716, r2 = 2.216, r3 = 3.878, r4 = 4.378,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  80
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 2.101, r2 = 2.601, r3 = 4.552, r4 = 5.052,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  81
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1',
       r1 = 1.023, r2 = 1.523, r3 = 2.666, r4 = 3.166,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  82
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H3''',atnam(2)='H2''2',
       r1 = 1.133, r2 = 1.633, r3 = 2.858, r4 = 3.358,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  83
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.756, r2 = 2.256, r3 = 3.948, r4 = 4.448,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  84
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 2.039, r2 = 2.539, r3 = 4.443, r4 = 4.943,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  85
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.620, r2 = 2.120, r3 = 3.711, r4 = 4.211,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  86
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 2.263, r2 = 2.763, r3 = 4.836, r4 = 5.336,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  87
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.079, r2 = 2.579, r3 = 4.514, r4 = 5.014,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  88
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 3.329, r2 = 3.829, r3 = 6.700, r4 = 7.200,
       rk2 =32.000, rk3 =32.000, &end
# distance constraint number  89
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H6',atnam(2)='H5',
       r1 = 0.903, r2 = 1.403, r3 = 2.455, r4 = 2.955,
       rk2 =32.000, rk3 =32.000, &end

# end of mardi2amber output
#########################################################################
# torsions
# 1 GUA EPSLN:  (1 DG5 C4')-(1 DG5 C3')-(1 DG5 O3')-(2 DC P) 150.0 210.0
 &rst     iat =     6,    26,    31,    32,
	  r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
	  rk2 =   500.0, rk3 =   500.0,				&end

# 2 CYT EPSLN:  (2 DC C4')-(2 DC C3')-(2 DC O3')-(3 DG P) 150.0 210.0
 &rst     iat =    39,    56,    61,    62,
	  r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
	&end

# 4 ADE EPSLN:  (4 DA C4')-(4 DA C3')-(4 DA O3')-(5 DA P) 150.0 210.0
 &rst     iat =   102,   121,   126,   127,
	  r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
	&end

# 5 ADE EPSLN:  (5 DA C4')-(5 DA C3')-(5 DA O3')-(6 DG P) 150.0 210.0
 &rst     iat =   134,   153,   158,   159,
	  r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
	&end

# 6 GUA EPSLN:  (6 DG C4')-(6 DG C3')-(6 DG O3')-(7 DC3 P) 150.0 210.0
 &rst     iat =   166,   186,   191,   192,
	  r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
	&end

# 2 CYT BETA:  (2 DC P)-(2 DC O5')-(2 DC C5')-(2 DC C4') 150.0 210.0
 &rst     iat =    32,    35,    36,    39,
	  r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
	&end

# 3 GUA BETA:  (3 DG P)-(3 DG O5')-(3 DG C5')-(3 DG C4') 150.0 210.0
 &rst     iat =    62,    65,    66,    69,
	  r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
	&end

# 4 ADE BETA:  (4 DA P)-(4 DA O5')-(4 DA C5')-(4 DA C4') 150.0 210.0
 &rst     iat =    95,    98,    99,   102,
	  r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
	&end

# 5 ADE BETA:  (5 DA P)-(5 DA O5')-(5 DA C5')-(5 DA C4') 150.0 210.0
 &rst     iat =   127,   130,   131,   134,
	  r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
	&end

# 6 GUA BETA:  (6 DG P)-(6 DG O5')-(6 DG C5')-(6 DG C4') 150.0 210.0
 &rst     iat =   159,   162,   163,   166,
	  r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
	&end

# 7 CYT BETA:  (7 DC3 P)-(7 DC3 O5')-(7 DC3 C5')-(7 DC3 C4') 150.0 210.0
 &rst     iat =   192,   195,   196,   199,
	  r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
	&end

# 2 CYT GAMMA:  (2 DC O5')-(2 DC C5')-(2 DC C4')-(2 DC C3')  25.0  85.0
 &rst     iat =    35,    36,    39,    56,
	  r1 =  24.0, r2 =  25.0, r3 =  85.0, r4 =  86.0,
	&end

# 3 GUA GAMMA:  (3 DG O5')-(3 DG C5')-(3 DG C4')-(3 DG C3')  25.0  85.0
 &rst     iat =    65,    66,    69,    89,
	  r1 =  24.0, r2 =  25.0, r3 =  85.0, r4 =  86.0,
	&end

# 4 ADE GAMMA:  (4 DA O5')-(4 DA C5')-(4 DA C4')-(4 DA C3')  25.0  85.0
 &rst     iat =    98,    99,   102,   121,
	  r1 =  24.0, r2 =  25.0, r3 =  85.0, r4 =  86.0,
	&end

# 5 ADE GAMMA:  (5 DA O5')-(5 DA C5')-(5 DA C4')-(5 DA C3') 130.0 230.0
 &rst     iat =   130,   131,   134,   153,
	  r1 = 129.0, r2 = 130.0, r3 = 230.0, r4 = 231.0,
	&end

# 6 GUA GAMMA:  (6 DG O5')-(6 DG C5')-(6 DG C4')-(6 DG C3')  25.0  85.0
 &rst     iat =   162,   163,   166,   186,
	  r1 =  24.0, r2 =  25.0, r3 =  85.0, r4 =  86.0,
	&end

# 7 CYT GAMMA:  (7 DC3 O5')-(7 DC3 C5')-(7 DC3 C4')-(7 DC3 C3')  25.0  85.0
 &rst     iat =   195,   196,   199,   216,
	  r1 =  24.0, r2 =  25.0, r3 =  85.0, r4 =  86.0,
	&end

# 1 GUA NU0:  (1 DG5 C4')-(1 DG5 O4')-(1 DG5 C1')-(1 DG5 C2') 342.0 359.1
 &rst     iat =     6,     8,     9,    28,
	  r1 = 341.0, r2 = 342.0, r3 = 359.1, r4 = 360.1,
	&end

# 1 GUA NU1:  (1 DG5 O4')-(1 DG5 C1')-(1 DG5 C2')-(1 DG5 C3')  25.4  30.8
 &rst     iat =     8,     9,    28,    26,
	  r1 =  24.4, r2 =  25.4, r3 =  30.8, r4 =  31.8,
	&end

# 1 GUA NU2:  (1 DG5 C1')-(1 DG5 C2')-(1 DG5 C3')-(1 DG5 C4') 318.8 331.3
 &rst     iat =     9,    28,    26,     6,
	  r1 = 317.8, r2 = 318.8, r3 = 331.3, r4 = 332.3,
	&end

# 1 GUA NU3:  (1 DG5 C2')-(1 DG5 C3')-(1 DG5 C4')-(1 DG5 O4')  18.1  39.7
 &rst     iat =    28,    26,     6,     8,
	  r1 =  17.1, r2 =  18.1, r3 =  39.7, r4 =  40.7,
	&end

# 1 GUA NU4:  (1 DG5 C3')-(1 DG5 C4')-(1 DG5 O4')-(1 DG5 C1') 336.0 359.4
 &rst     iat =    26,     6,     8,     9,
	  r1 = 335.0, r2 = 336.0, r3 = 359.4, r4 = 360.4,
	&end

# 2 CYT NU0:  (2 DC C4')-(2 DC O4')-(2 DC C1')-(2 DC C2') 316.8 328.9
 &rst     iat =    39,    41,    42,    58,
	  r1 = 315.8, r2 = 316.8, r3 = 328.9, r4 = 329.9,
	&end

# 2 CYT NU1:  (2 DC O4')-(2 DC C1')-(2 DC C2')-(2 DC C3')  38.3  42.2
 &rst     iat =    41,    42,    58,    56,
	  r1 =  37.3, r2 =  38.3, r3 =  42.2, r4 =  43.2,
	&end

# 2 CYT NU2:  (2 DC C1')-(2 DC C2')-(2 DC C3')-(2 DC C4') 328.0 335.0
 &rst     iat =    42,    58,    56,    39,
	  r1 = 327.0, r2 = 328.0, r3 = 335.0, r4 = 336.0,
	&end

# 2 CYT NU3:  (2 DC C2')-(2 DC C3')-(2 DC C4')-(2 DC O4')  -1.6  12.7
 &rst     iat =    58,    56,    39,    41,
	  r1 =  -2.6, r2 =  -1.6, r3 =  12.7, r4 =  13.7,
	&end

# 2 CYT NU4:  (2 DC C3')-(2 DC C4')-(2 DC O4')-(2 DC C1')  11.4  27.7
 &rst     iat =    56,    39,    41,    42,
	  r1 =  10.4, r2 =  11.4, r3 =  27.7, r4 =  28.7,
	&end

# 3 GUA NU0:  (3 DG C4')-(3 DG O4')-(3 DG C1')-(3 DG C2') 332.2 350.1
 &rst     iat =    69,    71,    72,    91,
	  r1 = 331.2, r2 = 332.2, r3 = 350.1, r4 = 351.1,
	&end

# 3 GUA NU1:  (3 DG O4')-(3 DG C1')-(3 DG C2')-(3 DG C3')  31.6  41.0
 &rst     iat =    71,    72,    91,    89,
	  r1 =  30.6, r2 =  31.6, r3 =  41.0, r4 =  42.0,
	&end

# 3 GUA NU2:  (3 DG C1')-(3 DG C2')-(3 DG C3')-(3 DG C4') 318.0 325.6
 &rst     iat =    72,    91,    89,    69,
	  r1 = 317.0, r2 = 318.0, r3 = 325.6, r4 = 326.6,
	&end

# 3 GUA NU3:  (3 DG C2')-(3 DG C3')-(3 DG C4')-(3 DG O4')  21.3  35.8
 &rst     iat =    91,    89,    69,    71,
	  r1 =  20.3, r2 =  21.3, r3 =  35.8, r4 =  36.8,
	&end

# 3 GUA NU4:  (3 DG C3')-(3 DG C4')-(3 DG O4')-(3 DG C1') -16.0   4.0
 &rst     iat =    89,    69,    71,    72,
	  r1 = -17.0, r2 = -16.0, r3 =   4.0, r4 =   5.0,
	&end

# 4 ADE NU0:  (4 DA C4')-(4 DA O4')-(4 DA C1')-(4 DA C2') 320.4 335.0
 &rst     iat =   102,   104,   105,   123,
	  r1 = 319.4, r2 = 320.4, r3 = 335.0, r4 = 336.0,
	&end

# 4 ADE NU1:  (4 DA O4')-(4 DA C1')-(4 DA C2')-(4 DA C3')  36.1  42.0
 &rst     iat =   104,   105,   123,   121,
	  r1 =  35.1, r2 =  36.1, r3 =  42.0, r4 =  43.0,
	&end

# 4 ADE NU2:  (4 DA C1')-(4 DA C2')-(4 DA C3')-(4 DA C4') 323.3 334.5
 &rst     iat =   105,   123,   121,   102,
	  r1 = 322.3, r2 = 323.3, r3 = 334.5, r4 = 335.5,
	&end

# 4 ADE NU3:  (4 DA C2')-(4 DA C3')-(4 DA C4')-(4 DA O4')   1.0  18.0
 &rst     iat =   123,   121,   102,   104,
	  r1 =   0.0, r2 =   1.0, r3 =  18.0, r4 =  19.0,
	&end

# 4 ADE NU4:  (4 DA C3')-(4 DA C4')-(4 DA O4')-(4 DA C1')   4.3  23.9
 &rst     iat =   121,   102,   104,   105,
	  r1 =   3.3, r2 =   4.3, r3 =  23.9, r4 =  24.9,
	&end

#additional NOE distances
# 6 DG    H1'   5 DA    H2    	4.224	7.391
 &rst
  ixpk= 0, nxpk= 0, iat= 170, 150, r1= 3.72, r2= 4.22, r3= 7.39, r4= 7.89, 
      rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
 &end
#
# 4 DA    H1'   4 DA    H2    	3.550	6.213
 &rst
  ixpk= 0, nxpk= 0, iat= 106, 118, r1= 3.05, r2= 3.55, r3= 6.21, r4= 6.71,  &end
#
# 5 DA    H1'   5 DA    H2    	4.194	7.340
 &rst
  ixpk= 0, nxpk= 0, iat= 138, 150, r1= 3.69, r2= 4.19, r3= 7.34, r4= 7.84,  &end
#
# 4 DA    H4'   5 DA    H2    	3.793	6.638
 &rst
  ixpk= 0, nxpk= 0, iat= 103, 150, r1= 3.29, r2= 3.79, r3= 6.64, r4= 7.14,  &end
#
# 3 DG    H4'   5 DA    H2    	4.253	7.443
 &rst
  ixpk= 0, nxpk= 0, iat=  70, 150, r1= 3.75, r2= 4.25, r3= 7.44, r4= 7.94,  &end
#
# 4 DA    Q5'   5 DA    H2    	3.470	6.072
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 150, r1= 2.97, r2= 3.47, r3= 6.82, r4= 7.32,
 igr1= 100, 101,
 &end
#
# 4 DA    Q5'   5 DA    H2    	3.956	6.923
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 150, r1= 3.46, r2= 3.96, r3= 7.77, r4= 8.27,
 igr1= 100, 101,
 &end
#
# 5 DA    Q5'   5 DA    H8    	2.695	4.716
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 141, r1= 2.19, r2= 2.69, r3= 5.29, r4= 5.79,
 igr1= 132, 133,
 &end
#
# 5 DA    Q5'   5 DA    H8    	3.308	5.789
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 141, r1= 2.81, r2= 3.31, r3= 6.50, r4= 7.00,
 igr1= 132, 133,
 &end
#
# 4 DA    Q5'   3 DG    H1'   	2.481	4.342
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  73, r1= 1.98, r2= 2.48, r3= 4.87, r4= 5.37,
 igr1= 100, 101,
 &end


# residual dipolar couplings (RDCs)
 &align
  ndip=38, dcut=-1.0, fj=1.0,
  dfac_al=38*-0.459938,
  s11=0,s12=0,s13=0,s22=0,s23=0,
# 2 C C1'  2 C H1'
id(1)=42,  jd(1)=43,  dobs(1)=0.5,

# 3 G C1'  3 G H1'
id(2)=72,  jd(2)=73,  dobs(2)=-16.2866,

# 6 G C1'  6 G H1'
id(3)=169,  jd(3)=170,  dobs(3)=-0.802156,

# 7 C C1'  7 C H1'
id(4)=202,  jd(4)=203,  dobs(4)=-5.7556,

# 7 C C3'  7 C H3'
id(5)=216,  jd(5)=217,  dobs(5)=-2.581,

# 1 G C4'  1 G H4'
id(6)=6,  jd(6)=7,  dobs(6)=0.0991629,

# 2 C C4'  2 C H4'
id(7)=39,  jd(7)=40,  dobs(7)=8.80368,

# 4 A C4'  4 A H4'
id(8)=102,  jd(8)=103,  dobs(8)=-3.24612,

# 5 A C4'  5 A H4'
id(9)=134,  jd(9)=135,  dobs(9)=1.38329,

# 2 C C2'  2 C H2'1
id(10)=58,  jd(10)=59,  dobs(10)=2.45757,

# 7 C C2'  7 C H2'1
id(11)=218,  jd(11)=219,  dobs(11)=4.63689,

# 2 C C2'  2 C H2'2
id(12)=58,  jd(12)=60,  dobs(12)=2.24222,

# 7 C C2'  7 C H2'2
id(13)=218,  jd(13)=220,  dobs(13)=-0.890444,

# 4 A C2  4 A H2
id(14)=117,  jd(14)=118,  dobs(14)=3.74526,

# 7 C C5  7 C H5
id(15)=207,  jd(15)=208,  dobs(15)=-3.72513,

# 2 C C6  2 C H6
id(16)=45,  jd(16)=46,  dobs(16)=-12.1783,

# 7 C C6  7 C H6
id(17)=205,  jd(17)=206,  dobs(17)=-8.90366,

# 4 A C8  4 A H8
id(18)=108,  jd(18)=109,  dobs(18)=8.54104,

# 1 G C8  1 G H8
id(19)=12,  jd(19)=13,  dobs(19)=-0.481958,

# 3 G C8  3 G H8
id(20)=75,  jd(20)=76,  dobs(20)=0.192902,

# 6 G C8  6 G H8
id(21)=172,  jd(21)=173,  dobs(21)=-11.0877,

# 6 G N1  6 G H1
id(22)=178,  jd(22)=179,  dobs(22)=-19.2678,

# 7 C N1  7 C C1'
id(23)=204,  jd(23)=202,  dobs(23)=12.6151,

# 4 A N9  4 A C8
id(24)=107,  jd(24)=108,  dobs(24)=-8.72773,

# 3 G N9  3 G C8
id(25)=74,  jd(25)=75,  dobs(25)=-11.6963,

# 6 G N9  6 G C8
id(26)=171,  jd(26)=172,  dobs(26)=9.94829,

# 2 C N1  2 C C6
id(27)=44,  jd(27)=45,  dobs(27)=8.99102,

# 7 C N1  7 C C6
id(28)=204,  jd(28)=205,  dobs(28)=-3.13183,

# 2 C C5  2 C H6
id(29)=47,  jd(29)=46,  dobs(29)=-5.13622,

# 7 C C5  7 C H6
id(30)=207,  jd(30)=206,  dobs(30)=5.15679,

# 4 A N1  4 A H2
id(31)=116,  jd(31)=118,  dobs(31)=-14.3695,

# 4 A N3  4 A H2
id(32)=119,  jd(32)=118,  dobs(32)=8.2443,

# 3 G N9  3 G H8
id(33)=74,  jd(33)=76,  dobs(33)=-5.71506,

# 6 G N9  6 G H8
id(34)=171,  jd(34)=173,  dobs(34)=4.77257,

# 2 C N1  2 C H6
id(35)=44,  jd(35)=46,  dobs(35)=-2.00288,

# 7 C N1  7 C H6
id(36)=204,  jd(36)=206,  dobs(36)=-10.9198,

# 3 G N7  3 G H8
id(37)=77,  jd(37)=76,  dobs(37)=-1.3995,

# 6 G N7  6 G H8
id(38)=174,  jd(38)=173,  dobs(38)=-17.9249,

 &end

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H5*    G   1          1H5*        G   1   4.675   1.857  10.953
    2   2H5*    G   1          2H5*        G   1   3.405   1.183   9.907
    3    H4*    G   1           H4*        G   1   6.397   1.304   9.296
    4    H3*    G   1           H3*        G   1   4.792   3.442   9.059
    5    H1*    G   1           H1*        G   1   4.837   0.986   6.049
    6    H8     G   1           H8         G   1   1.558   0.570   8.199
    7    H1     G   1           H1         G   1   2.123  -3.327   3.107
    8   1H2     G   1          H21         G   1   4.062  -2.931   2.081
    9   2H2     G   1          H22         G   1   5.137  -1.654   2.694
   10    H5T    G   1           H5T        G   1   4.749  -0.787   9.956
   11   1H2*    G   1          1H2*        G   1   2.974   2.431   7.927
   12   2H2*    G   1          2H2*        G   1   3.874   3.040   6.517
   13   1H5*    C   2          1H5*        C   2   6.798   2.691   4.969
   14   2H5*    C   2          2H5*        C   2   7.389   4.210   4.266
   15    H4*    C   2           H4*        C   2   6.156   3.006   2.520
   16    H3*    C   2           H3*        C   2   5.169   5.595   3.391
   17    H1*    C   2           H1*        C   2   3.864   2.445   1.794
   18   1H4     C   2          H41         C   2  -1.211  -0.852   3.715
   19   2H4     C   2          H42         C   2  -1.415   0.121   5.184
   20    H5     C   2           H5         C   2  -0.106   2.147   5.585
   21    H6     C   2           H6         C   2   1.888   3.345   4.853
   22   1H2*    C   2          1H2*        C   2   3.049   4.655   3.761
   23   2H2*    C   2          2H2*        C   2   2.804   4.959   2.255
   24   1H5*    G   3          1H5*        G   3   4.267   3.352  -0.433
   25   2H5*    G   3          2H5*        G   3   4.497   4.375  -1.860
   26    H4*    G   3           H4*        G   3   2.718   2.720  -2.210
   27    H3*    G   3           H3*        G   3   2.459   5.382  -2.915
   28    H1*    G   3           H1*        G   3  -0.309   3.353  -1.345
   29    H8     G   3           H8         G   3   0.594   6.136   1.145
   30    H1     G   3           H1         G   3  -3.328   1.631   3.465
   31   1H2     G   3          H21         G   3  -3.549  -0.011   1.837
   32   2H2     G   3          H22         G   3  -2.949   0.329   0.221
   33   1H2*    G   3          1H2*        G   3   1.223   5.966  -0.966
   34   2H2*    G   3          2H2*        G   3  -0.103   5.632  -2.115
   35   1H5*    A   4          1H5*        A   4  -0.929   2.117  -3.658
   36   2H5*    A   4          2H5*        A   4  -1.418   2.314  -5.347
   37    H4*    A   4           H4*        A   4  -3.355   1.490  -4.170
   38    H3*    A   4           H3*        A   4  -3.489   3.774  -5.684
   39    H1*    A   4           H1*        A   4  -5.235   3.103  -2.421
   40    H8     A   4           H8         A   4  -2.300   5.527  -1.623
   41   1H6     A   4          H61         A   4  -4.894   5.553   4.045
   42   2H6     A   4          H62         A   4  -3.490   6.137   3.141
   43    H2     A   4           H2         A   4  -7.547   3.432   1.401
   44   1H2*    A   4          1H2*        A   4  -3.489   5.234  -3.749
   45   2H2*    A   4          2H2*        A   4  -5.251   4.967  -3.966
   46   1H5*    A   5          1H5*        A   5  -6.800  -0.100  -7.102
   47   2H5*    A   5          2H5*        A   5  -6.238   0.268  -5.464
   48    H4*    A   5           H4*        A   5  -4.359  -0.984  -7.567
   49    H3*    A   5           H3*        A   5  -6.491  -2.344  -6.243
   50    H1*    A   5           H1*        A   5  -2.894  -2.381  -5.353
   51    H8     A   5           H8         A   5  -4.571  -1.099  -2.150
   52   1H6     A   5          H61         A   5   1.072   1.170  -0.770
   53   2H6     A   5          H62         A   5  -0.588   1.127  -0.192
   54    H2     A   5           H2         A   5   1.363  -0.714  -4.634
   55   1H2*    A   5          1H2*        A   5  -5.608  -1.779  -4.087
   56   2H2*    A   5          2H2*        A   5  -4.870  -3.391  -4.338
   57   1H5*    G   6          1H5*        G   6  -2.384  -4.116  -6.700
   58   2H5*    G   6          2H5*        G   6  -2.264  -5.861  -6.947
   59    H4*    G   6           H4*        G   6  -0.556  -4.895  -5.401
   60    H3*    G   6           H3*        G   6  -2.388  -7.087  -4.491
   61    H1*    G   6           H1*        G   6  -0.189  -4.283  -2.828
   62    H8     G   6           H8         G   6  -3.763  -5.015  -1.257
   63    H1     G   6           H1         G   6   0.404  -1.314   1.914
   64   1H2     G   6          H21         G   6   2.184  -0.915   0.614
   65   2H2     G   6          H22         G   6   2.390  -1.854  -0.867
   66   1H2*    G   6          1H2*        G   6  -1.884  -6.710  -2.309
   67   2H2*    G   6          2H2*        G   6  -0.135  -6.576  -2.641
   68   1H5*    C   7          1H5*        C   7   2.090  -6.667  -4.695
   69   2H5*    C   7          2H5*        C   7   2.996  -8.183  -4.854
   70    H4*    C   7           H4*        C   7   4.278  -6.668  -3.459
   71    H3*    C   7           H3*        C   7   2.973  -8.980  -2.023
   72    H1*    C   7           H1*        C   7   4.120  -5.422  -0.843
   73   1H4     C   7          H41         C   7  -1.424  -5.478   2.843
   74   2H4     C   7          H42         C   7  -0.263  -4.337   3.541
   75    H5     C   7           H5         C   7  -0.777  -6.963   0.922
   76    H6     C   7           H6         C   7   0.949  -7.403  -0.664
   77    H3T    C   7           H3T        C   7   4.854  -9.408  -3.202
   78   1H2*    C   7          1H2*        C   7   3.126  -8.052  -0.071
   79   2H2*    C   7          2H2*        C   7   4.881  -7.607  -0.359
  Start of MODEL    2
    1   1H5*    G   1          1H5*        G   1   4.240   1.405  10.883
    2   2H5*    G   1          2H5*        G   1   3.033   0.795   9.732
    3    H4*    G   1           H4*        G   1   6.044   1.078   9.265
    4    H3*    G   1           H3*        G   1   4.372   3.153   9.105
    5    H1*    G   1           H1*        G   1   4.603   0.920   5.924
    6    H8     G   1           H8         G   1   1.261   0.324   7.938
    7    H1     G   1           H1         G   1   2.072  -3.380   2.743
    8   1H2     G   1          H21         G   1   3.985  -2.872   1.748
    9   2H2     G   1          H22         G   1   5.032  -1.605   2.432
   10    H5T    G   1           H5T        G   1   4.442  -1.131   9.652
   11   1H2*    G   1          1H2*        G   1   2.636   2.158   7.855
   12   2H2*    G   1          2H2*        G   1   3.549   2.900   6.518
   13   1H5*    C   2          1H5*        C   2   6.527   2.729   5.090
   14   2H5*    C   2          2H5*        C   2   7.113   4.288   4.477
   15    H4*    C   2           H4*        C   2   5.954   3.095   2.650
   16    H3*    C   2           H3*        C   2   4.959   5.682   3.533
   17    H1*    C   2           H1*        C   2   3.715   2.585   1.820
   18   1H4     C   2          H41         C   2  -1.334  -0.849   3.663
   19   2H4     C   2          H42         C   2  -1.548   0.080   5.155
   20    H5     C   2           H5         C   2  -0.337   2.189   5.537
   21    H6     C   2           H6         C   2   1.548   3.508   4.750
   22   1H2*    C   2          1H2*        C   2   2.813   4.762   3.786
   23   2H2*    C   2          2H2*        C   2   2.662   5.083   2.237
   24   1H5*    G   3          1H5*        G   3   4.302   3.571  -0.414
   25   2H5*    G   3          2H5*        G   3   4.593   4.634  -1.798
   26    H4*    G   3           H4*        G   3   2.875   2.936  -2.263
   27    H3*    G   3           H3*        G   3   2.613   5.576  -3.010
   28    H1*    G   3           H1*        G   3  -0.303   3.615  -1.381
   29    H8     G   3           H8         G   3   0.587   6.559   0.880
   30    H1     G   3           H1         G   3  -3.118   2.084   3.557
   31   1H2     G   3          H21         G   3  -3.334   0.335   2.041
   32   2H2     G   3          H22         G   3  -2.755   0.568   0.402
   33   1H2*    G   3          1H2*        G   3   1.297   6.210  -1.166
   34   2H2*    G   3          2H2*        G   3   0.006   5.809  -2.324
   35   1H5*    A   4          1H5*        A   4  -0.623   2.282  -3.701
   36   2H5*    A   4          2H5*        A   4  -1.197   2.382  -5.372
   37    H4*    A   4           H4*        A   4  -3.018   1.524  -4.037
   38    H3*    A   4           H3*        A   4  -3.359   3.712  -5.673
   39    H1*    A   4           H1*        A   4  -4.898   3.136  -2.315
   40    H8     A   4           H8         A   4  -2.173   5.882  -1.744
   41   1H6     A   4          H61         A   4  -4.666   6.038   3.961
   42   2H6     A   4          H62         A   4  -3.357   6.713   2.979
   43    H2     A   4           H2         A   4  -7.062   3.364   1.578
   44   1H2*    A   4          1H2*        A   4  -3.342   5.291  -3.832
   45   2H2*    A   4          2H2*        A   4  -5.100   4.915  -3.945
   46   1H5*    A   5          1H5*        A   5  -6.849  -0.276  -6.697
   47   2H5*    A   5          2H5*        A   5  -6.213   0.161  -5.102
   48    H4*    A   5           H4*        A   5  -4.428  -1.269  -7.167
   49    H3*    A   5           H3*        A   5  -6.594  -2.502  -5.727
   50    H1*    A   5           H1*        A   5  -2.946  -2.599  -4.980
   51    H8     A   5           H8         A   5  -4.503  -1.140  -1.774
   52   1H6     A   5          H61         A   5   1.108   1.433  -0.886
   53   2H6     A   5          H62         A   5  -0.516   1.388  -0.218
   54    H2     A   5           H2         A   5   1.304  -0.839  -4.546
   55   1H2*    A   5          1H2*        A   5  -5.609  -1.947  -3.628
   56   2H2*    A   5          2H2*        A   5  -4.893  -3.570  -3.882
   57   1H5*    G   6          1H5*        G   6  -2.605  -4.473  -6.519
   58   2H5*    G   6          2H5*        G   6  -2.558  -6.230  -6.687
   59    H4*    G   6           H4*        G   6  -0.672  -5.199  -5.366
   60    H3*    G   6           H3*        G   6  -2.400  -7.335  -4.151
   61    H1*    G   6           H1*        G   6  -0.161  -4.405  -2.736
   62    H8     G   6           H8         G   6  -3.550  -5.516  -1.014
   63    H1     G   6           H1         G   6   0.176  -1.102   1.785
   64   1H2     G   6          H21         G   6   2.018  -0.791   0.572
   65   2H2     G   6          H22         G   6   2.283  -1.775  -0.871
   66   1H2*    G   6          1H2*        G   6  -1.514  -6.962  -2.071
   67   2H2*    G   6          2H2*        G   6   0.121  -6.641  -2.715
   68   1H5*    C   7          1H5*        C   7   1.970  -6.878  -4.959
   69   2H5*    C   7          2H5*        C   7   2.951  -8.348  -5.117
   70    H4*    C   7           H4*        C   7   4.259  -6.609  -4.002
   71    H3*    C   7           H3*        C   7   3.443  -9.009  -2.405
   72    H1*    C   7           H1*        C   7   4.205  -5.316  -1.284
   73   1H4     C   7          H41         C   7  -1.244  -5.849   2.532
   74   2H4     C   7          H42         C   7  -0.204  -4.573   3.185
   75    H5     C   7           H5         C   7  -0.454  -7.331   0.668
   76    H6     C   7           H6         C   7   1.283  -7.645  -0.922
   77    H3T    C   7           H3T        C   7   5.314  -9.124  -3.673
   78   1H2*    C   7          1H2*        C   7   3.474  -8.033  -0.486
   79   2H2*    C   7          2H2*        C   7   5.166  -7.405  -0.784
  Start of MODEL    3
    1   1H5*    G   1          1H5*        G   1   4.589   1.656  10.873
    2   2H5*    G   1          2H5*        G   1   3.323   1.027   9.797
    3    H4*    G   1           H4*        G   1   6.309   1.232   9.180
    4    H3*    G   1           H3*        G   1   4.656   3.348   9.063
    5    H1*    G   1           H1*        G   1   4.753   1.042   5.921
    6    H8     G   1           H8         G   1   1.456   0.591   8.011
    7    H1     G   1           H1         G   1   2.122  -3.373   2.985
    8   1H2     G   1          H21         G   1   4.075  -3.011   1.999
    9   2H2     G   1          H22         G   1   5.152  -1.734   2.611
   10    H5T    G   1           H5T        G   1   4.698  -0.918   9.716
   11   1H2*    G   1          1H2*        G   1   2.870   2.364   7.882
   12   2H2*    G   1          2H2*        G   1   3.751   3.060   6.502
   13   1H5*    C   2          1H5*        C   2   6.734   2.736   5.026
   14   2H5*    C   2          2H5*        C   2   7.320   4.266   4.338
   15    H4*    C   2           H4*        C   2   6.179   3.016   2.560
   16    H3*    C   2           H3*        C   2   5.145   5.610   3.359
   17    H1*    C   2           H1*        C   2   3.903   2.430   1.761
   18   1H4     C   2          H41         C   2  -1.253  -0.809   3.606
   19   2H4     C   2          H42         C   2  -1.467   0.178   5.064
   20    H5     C   2           H5         C   2  -0.174   2.209   5.444
   21    H6     C   2           H6         C   2   1.838   3.386   4.744
   22   1H2*    C   2          1H2*        C   2   3.014   4.675   3.667
   23   2H2*    C   2          2H2*        C   2   2.838   4.964   2.146
   24   1H5*    G   3          1H5*        G   3   4.299   3.390  -0.470
   25   2H5*    G   3          2H5*        G   3   4.510   4.395  -1.910
   26    H4*    G   3           H4*        G   3   2.704   2.748  -2.194
   27    H3*    G   3           H3*        G   3   2.456   5.406  -2.946
   28    H1*    G   3           H1*        G   3  -0.287   3.403  -1.327
   29    H8     G   3           H8         G   3   0.657   6.213   1.135
   30    H1     G   3           H1         G   3  -3.371   1.838   3.498
   31   1H2     G   3          H21         G   3  -3.608   0.161   1.901
   32   2H2     G   3          H22         G   3  -2.966   0.443   0.293
   33   1H2*    G   3          1H2*        G   3   1.241   6.025  -0.998
   34   2H2*    G   3          2H2*        G   3  -0.103   5.672  -2.123
   35   1H5*    A   4          1H5*        A   4  -0.949   2.133  -3.519
   36   2H5*    A   4          2H5*        A   4  -1.442   2.279  -5.212
   37    H4*    A   4           H4*        A   4  -3.393   1.504  -4.049
   38    H3*    A   4           H3*        A   4  -3.498   3.768  -5.571
   39    H1*    A   4           H1*        A   4  -5.261   3.136  -2.302
   40    H8     A   4           H8         A   4  -2.282   5.508  -1.510
   41   1H6     A   4          H61         A   4  -5.026   5.819   4.084
   42   2H6     A   4          H62         A   4  -3.573   6.316   3.205
   43    H2     A   4           H2         A   4  -7.668   3.674   1.460
   44   1H2*    A   4          1H2*        A   4  -3.490   5.242  -3.641
   45   2H2*    A   4          2H2*        A   4  -5.250   4.993  -3.860
   46   1H5*    A   5          1H5*        A   5  -6.742  -0.114  -7.013
   47   2H5*    A   5          2H5*        A   5  -6.213   0.256  -5.369
   48    H4*    A   5           H4*        A   5  -4.260  -0.957  -7.429
   49    H3*    A   5           H3*        A   5  -6.413  -2.358  -6.149
   50    H1*    A   5           H1*        A   5  -2.814  -2.349  -5.261
   51    H8     A   5           H8         A   5  -4.525  -1.113  -2.040
   52   1H6     A   5          H61         A   5   1.094   1.231  -0.657
   53   2H6     A   5          H62         A   5  -0.569   1.189  -0.087
   54    H2     A   5           H2         A   5   1.405  -0.656  -4.516
   55   1H2*    A   5          1H2*        A   5  -5.543  -1.844  -3.980
   56   2H2*    A   5          2H2*        A   5  -4.769  -3.433  -4.273
   57   1H5*    G   6          1H5*        G   6  -2.286  -4.134  -6.674
   58   2H5*    G   6          2H5*        G   6  -2.209  -5.874  -6.985
   59    H4*    G   6           H4*        G   6  -0.454  -5.059  -5.430
   60    H3*    G   6           H3*        G   6  -2.384  -7.179  -4.614
   61    H1*    G   6           H1*        G   6  -0.106  -4.534  -2.761
   62    H8     G   6           H8         G   6  -3.771  -5.012  -1.312
   63    H1     G   6           H1         G   6   0.386  -1.299   1.831
   64   1H2     G   6          H21         G   6   2.191  -0.949   0.570
   65   2H2     G   6          H22         G   6   2.432  -1.921  -0.883
   66   1H2*    G   6          1H2*        G   6  -2.168  -6.716  -2.415
   67   2H2*    G   6          2H2*        G   6  -0.395  -6.843  -2.506
   68   1H5*    C   7          1H5*        C   7   2.197  -6.927  -4.716
   69   2H5*    C   7          2H5*        C   7   2.992  -8.513  -4.762
   70    H4*    C   7           H4*        C   7   4.367  -6.931  -3.529
   71    H3*    C   7           H3*        C   7   3.104  -9.191  -2.014
   72    H1*    C   7           H1*        C   7   4.254  -5.616  -0.850
   73   1H4     C   7          H41         C   7  -1.416  -5.488   2.653
   74   2H4     C   7          H42         C   7  -0.264  -4.344   3.362
   75    H5     C   7           H5         C   7  -0.744  -7.004   0.792
   76    H6     C   7           H6         C   7   1.032  -7.532  -0.729
   77    H3T    C   7           H3T        C   7   5.827  -8.349  -2.314
   78   1H2*    C   7          1H2*        C   7   3.198  -8.231  -0.064
   79   2H2*    C   7          2H2*        C   7   4.964  -7.813  -0.329
  Start of MODEL    4
    1   1H5*    G   1          1H5*        G   1   4.057   1.588  10.877
    2   2H5*    G   1          2H5*        G   1   2.890   0.930   9.709
    3    H4*    G   1           H4*        G   1   5.916   1.156   9.357
    4    H3*    G   1           H3*        G   1   4.293   3.250   9.044
    5    H1*    G   1           H1*        G   1   4.583   0.881   5.969
    6    H8     G   1           H8         G   1   1.175   0.373   7.916
    7    H1     G   1           H1         G   1   2.047  -3.386   2.774
    8   1H2     G   1          H21         G   1   3.963  -2.869   1.781
    9   2H2     G   1          H22         G   1   5.006  -1.606   2.473
   10    H5T    G   1           H5T        G   1   4.277  -1.008   9.783
   11   1H2*    G   1          1H2*        G   1   2.573   2.227   7.778
   12   2H2*    G   1          2H2*        G   1   3.541   2.899   6.442
   13   1H5*    C   2          1H5*        C   2   6.495   2.663   5.081
   14   2H5*    C   2          2H5*        C   2   7.129   4.198   4.452
   15    H4*    C   2           H4*        C   2   5.972   3.003   2.631
   16    H3*    C   2           H3*        C   2   5.012   5.630   3.457
   17    H1*    C   2           H1*        C   2   3.735   2.552   1.766
   18   1H4     C   2          H41         C   2  -1.319  -0.881   3.610
   19   2H4     C   2          H42         C   2  -1.542   0.061   5.092
   20    H5     C   2           H5         C   2  -0.362   2.198   5.445
   21    H6     C   2           H6         C   2   1.499   3.533   4.615
   22   1H2*    C   2          1H2*        C   2   2.837   4.743   3.701
   23   2H2*    C   2          2H2*        C   2   2.707   5.042   2.137
   24   1H5*    G   3          1H5*        G   3   4.304   3.474  -0.462
   25   2H5*    G   3          2H5*        G   3   4.603   4.506  -1.868
   26    H4*    G   3           H4*        G   3   2.804   2.886  -2.283
   27    H3*    G   3           H3*        G   3   2.622   5.549  -3.000
   28    H1*    G   3           H1*        G   3  -0.305   3.639  -1.375
   29    H8     G   3           H8         G   3   0.480   6.605   0.820
   30    H1     G   3           H1         G   3  -3.151   2.128   3.570
   31   1H2     G   3          H21         G   3  -3.339   0.348   2.077
   32   2H2     G   3          H22         G   3  -2.745   0.562   0.443
   33   1H2*    G   3          1H2*        G   3   1.349   6.193  -1.130
   34   2H2*    G   3          2H2*        G   3   0.028   5.842  -2.275
   35   1H5*    A   4          1H5*        A   4  -0.629   2.323  -3.696
   36   2H5*    A   4          2H5*        A   4  -1.240   2.427  -5.355
   37    H4*    A   4           H4*        A   4  -2.985   1.537  -3.921
   38    H3*    A   4           H3*        A   4  -3.424   3.689  -5.629
   39    H1*    A   4           H1*        A   4  -4.867   3.184  -2.230
   40    H8     A   4           H8         A   4  -2.172   5.989  -1.748
   41   1H6     A   4          H61         A   4  -4.591   6.156   3.987
   42   2H6     A   4          H62         A   4  -3.313   6.848   2.977
   43    H2     A   4           H2         A   4  -6.969   3.413   1.652
   44   1H2*    A   4          1H2*        A   4  -3.370   5.312  -3.831
   45   2H2*    A   4          2H2*        A   4  -5.125   4.926  -3.886
   46   1H5*    A   5          1H5*        A   5  -6.886  -0.305  -6.604
   47   2H5*    A   5          2H5*        A   5  -6.249   0.118  -5.006
   48    H4*    A   5           H4*        A   5  -4.447  -1.251  -7.099
   49    H3*    A   5           H3*        A   5  -6.597  -2.547  -5.676
   50    H1*    A   5           H1*        A   5  -2.946  -2.609  -4.945
   51    H8     A   5           H8         A   5  -4.494  -1.196  -1.709
   52   1H6     A   5          H61         A   5   1.093   1.460  -0.890
   53   2H6     A   5          H62         A   5  -0.520   1.393  -0.204
   54    H2     A   5           H2         A   5   1.273  -0.806  -4.556
   55   1H2*    A   5          1H2*        A   5  -5.611  -2.012  -3.568
   56   2H2*    A   5          2H2*        A   5  -4.878  -3.623  -3.859
   57   1H5*    G   6          1H5*        G   6  -2.578  -4.431  -6.510
   58   2H5*    G   6          2H5*        G   6  -2.508  -6.183  -6.742
   59    H4*    G   6           H4*        G   6  -0.630  -5.163  -5.393
   60    H3*    G   6           H3*        G   6  -2.306  -7.399  -4.299
   61    H1*    G   6           H1*        G   6  -0.130  -4.484  -2.730
   62    H8     G   6           H8         G   6  -3.469  -5.675  -0.995
   63    H1     G   6           H1         G   6   0.142  -1.109   1.718
   64   1H2     G   6          H21         G   6   1.999  -0.807   0.509
   65   2H2     G   6          H22         G   6   2.262  -1.798  -0.930
   66   1H2*    G   6          1H2*        G   6  -1.537  -7.057  -2.175
   67   2H2*    G   6          2H2*        G   6   0.130  -6.761  -2.728
   68   1H5*    C   7          1H5*        C   7   2.119  -6.878  -5.013
   69   2H5*    C   7          2H5*        C   7   3.127  -8.328  -5.123
   70    H4*    C   7           H4*        C   7   4.326  -6.573  -3.904
   71    H3*    C   7           H3*        C   7   3.426  -8.969  -2.317
   72    H1*    C   7           H1*        C   7   4.144  -5.262  -1.290
   73   1H4     C   7          H41         C   7  -1.261  -5.888   2.581
   74   2H4     C   7          H42         C   7  -0.240  -4.584   3.210
   75    H5     C   7           H5         C   7  -0.429  -7.393   0.736
   76    H6     C   7           H6         C   7   1.314  -7.681  -0.847
   77    H3T    C   7           H3T        C   7   5.320  -9.167  -3.567
   78   1H2*    C   7          1H2*        C   7   3.495  -7.978  -0.423
   79   2H2*    C   7          2H2*        C   7   5.160  -7.306  -0.723
  Start of MODEL    5
    1   1H5*    G   1          1H5*        G   1   4.016   1.738  10.819
    2   2H5*    G   1          2H5*        G   1   2.808   1.128   9.665
    3    H4*    G   1           H4*        G   1   5.843   1.161   9.288
    4    H3*    G   1           H3*        G   1   4.324   3.350   8.963
    5    H1*    G   1           H1*        G   1   4.538   0.933   5.929
    6    H8     G   1           H8         G   1   1.075   0.587   7.793
    7    H1     G   1           H1         G   1   2.039  -3.379   2.814
    8   1H2     G   1          H21         G   1   4.030  -2.956   1.914
    9   2H2     G   1          H22         G   1   5.063  -1.684   2.607
   10    H5T    G   1           H5T        G   1   4.078  -0.887   9.773
   11   1H2*    G   1          1H2*        G   1   2.571   2.395   7.687
   12   2H2*    G   1          2H2*        G   1   3.586   3.008   6.355
   13   1H5*    C   2          1H5*        C   2   6.602   2.531   5.065
   14   2H5*    C   2          2H5*        C   2   7.309   4.014   4.386
   15    H4*    C   2           H4*        C   2   6.124   2.823   2.574
   16    H3*    C   2           H3*        C   2   5.249   5.483   3.297
   17    H1*    C   2           H1*        C   2   3.923   2.327   1.726
   18   1H4     C   2          H41         C   2  -1.433  -0.649   3.406
   19   2H4     C   2          H42         C   2  -1.677   0.378   4.826
   20    H5     C   2           H5         C   2  -0.338   2.386   5.206
   21    H6     C   2           H6         C   2   1.699   3.526   4.527
   22   1H2*    C   2          1H2*        C   2   3.037   4.710   3.483
   23   2H2*    C   2          2H2*        C   2   2.984   4.939   1.944
   24   1H5*    G   3          1H5*        G   3   4.526   3.273  -0.538
   25   2H5*    G   3          2H5*        G   3   4.695   4.219  -2.024
   26    H4*    G   3           H4*        G   3   2.840   2.579  -2.121
   27    H3*    G   3           H3*        G   3   2.608   5.202  -3.021
   28    H1*    G   3           H1*        G   3  -0.065   3.264  -1.112
   29    H8     G   3           H8         G   3   1.004   6.257   1.160
   30    H1     G   3           H1         G   3  -3.592   2.378   3.388
   31   1H2     G   3          H21         G   3  -3.917   0.672   1.872
   32   2H2     G   3          H22         G   3  -3.004   0.670   0.375
   33   1H2*    G   3          1H2*        G   3   1.434   5.952  -1.104
   34   2H2*    G   3          2H2*        G   3   0.054   5.501  -2.147
   35   1H5*    A   4          1H5*        A   4  -0.878   1.993  -3.405
   36   2H5*    A   4          2H5*        A   4  -1.396   2.083  -5.094
   37    H4*    A   4           H4*        A   4  -3.369   1.431  -3.931
   38    H3*    A   4           H3*        A   4  -3.402   3.658  -5.447
   39    H1*    A   4           H1*        A   4  -5.136   3.130  -2.130
   40    H8     A   4           H8         A   4  -2.117   5.518  -1.475
   41   1H6     A   4          H61         A   4  -5.121   6.635   3.868
   42   2H6     A   4          H62         A   4  -3.651   7.045   2.969
   43    H2     A   4           H2         A   4  -7.493   3.821   1.623
   44   1H2*    A   4          1H2*        A   4  -3.346   5.164  -3.555
   45   2H2*    A   4          2H2*        A   4  -5.117   4.936  -3.737
   46   1H5*    A   5          1H5*        A   5  -6.778  -0.170  -6.849
   47   2H5*    A   5          2H5*        A   5  -6.340   0.216  -5.178
   48    H4*    A   5           H4*        A   5  -4.300  -1.193  -7.048
   49    H3*    A   5           H3*        A   5  -6.607  -2.394  -5.731
   50    H1*    A   5           H1*        A   5  -2.972  -2.481  -4.969
   51    H8     A   5           H8         A   5  -4.571  -1.124  -1.722
   52   1H6     A   5          H61         A   5   1.140   1.138  -0.577
   53   2H6     A   5          H62         A   5  -0.529   1.211   0.002
   54    H2     A   5           H2         A   5   1.304  -0.941  -4.358
   55   1H2*    A   5          1H2*        A   5  -5.651  -1.943  -3.599
   56   2H2*    A   5          2H2*        A   5  -4.910  -3.543  -3.912
   57   1H5*    G   6          1H5*        G   6  -2.603  -4.276  -6.518
   58   2H5*    G   6          2H5*        G   6  -2.524  -6.016  -6.821
   59    H4*    G   6           H4*        G   6  -0.664  -5.012  -5.428
   60    H3*    G   6           H3*        G   6  -2.210  -7.417  -4.613
   61    H1*    G   6           H1*        G   6  -0.135  -4.601  -2.758
   62    H8     G   6           H8         G   6  -3.618  -5.497  -1.070
   63    H1     G   6           H1         G   6   0.210  -1.158   1.685
   64   1H2     G   6          H21         G   6   2.118  -0.994   0.556
   65   2H2     G   6          H22         G   6   2.411  -2.069  -0.816
   66   1H2*    G   6          1H2*        G   6  -1.942  -7.013  -2.405
   67   2H2*    G   6          2H2*        G   6  -0.170  -6.968  -2.595
   68   1H5*    C   7          1H5*        C   7   2.133  -6.297  -4.798
   69   2H5*    C   7          2H5*        C   7   3.226  -7.632  -5.200
   70    H4*    C   7           H4*        C   7   4.352  -5.989  -3.756
   71    H3*    C   7           H3*        C   7   3.873  -8.768  -2.755
   72    H1*    C   7           H1*        C   7   4.271  -5.338  -0.951
   73   1H4     C   7          H41         C   7  -1.333  -5.833   2.576
   74   2H4     C   7          H42         C   7  -0.292  -4.549   3.216
   75    H5     C   7           H5         C   7  -0.488  -7.371   0.786
   76    H6     C   7           H6         C   7   1.340  -7.699  -0.799
   77    H3T    C   7           H3T        C   7   5.710  -8.323  -3.964
   78   1H2*    C   7          1H2*        C   7   4.003  -8.395  -0.680
   79   2H2*    C   7          2H2*        C   7   5.405  -7.331  -0.847
  Start of MODEL    6
    1   1H5*    G   1          1H5*        G   1   4.351   2.020  10.846
    2   2H5*    G   1          2H5*        G   1   3.111   1.360   9.756
    3    H4*    G   1           H4*        G   1   6.129   1.393   9.290
    4    H3*    G   1           H3*        G   1   4.574   3.547   8.913
    5    H1*    G   1           H1*        G   1   4.726   1.000   5.977
    6    H8     G   1           H8         G   1   1.337   0.719   7.985
    7    H1     G   1           H1         G   1   2.045  -3.367   3.062
    8   1H2     G   1          H21         G   1   4.021  -3.029   2.097
    9   2H2     G   1          H22         G   1   5.097  -1.747   2.703
   10    H5T    G   1           H5T        G   1   4.396  -0.644   9.905
   11   1H2*    G   1          1H2*        G   1   2.802   2.536   7.723
   12   2H2*    G   1          2H2*        G   1   3.781   3.087   6.338
   13   1H5*    C   2          1H5*        C   2   6.782   2.674   4.976
   14   2H5*    C   2          2H5*        C   2   7.425   4.161   4.254
   15    H4*    C   2           H4*        C   2   6.256   2.914   2.497
   16    H3*    C   2           H3*        C   2   5.272   5.547   3.229
   17    H1*    C   2           H1*        C   2   3.997   2.356   1.691
   18   1H4     C   2          H41         C   2  -1.241  -0.766   3.455
   19   2H4     C   2          H42         C   2  -1.472   0.233   4.900
   20    H5     C   2           H5         C   2  -0.159   2.261   5.288
   21    H6     C   2           H6         C   2   1.889   3.397   4.621
   22   1H2*    C   2          1H2*        C   2   3.116   4.655   3.532
   23   2H2*    C   2          2H2*        C   2   2.950   4.903   2.009
   24   1H5*    G   3          1H5*        G   3   4.376   3.271  -0.544
   25   2H5*    G   3          2H5*        G   3   4.572   4.232  -2.014
   26    H4*    G   3           H4*        G   3   2.699   2.662  -2.215
   27    H3*    G   3           H3*        G   3   2.495   5.351  -2.920
   28    H1*    G   3           H1*        G   3  -0.202   3.357  -1.276
   29    H8     G   3           H8         G   3   0.760   6.151   1.181
   30    H1     G   3           H1         G   3  -3.500   1.934   3.443
   31   1H2     G   3          H21         G   3  -3.785   0.283   1.845
   32   2H2     G   3          H22         G   3  -2.993   0.466   0.290
   33   1H2*    G   3          1H2*        G   3   1.347   5.954  -0.932
   34   2H2*    G   3          2H2*        G   3  -0.045   5.634  -2.010
   35   1H5*    A   4          1H5*        A   4  -0.949   2.125  -3.443
   36   2H5*    A   4          2H5*        A   4  -1.457   2.283  -5.133
   37    H4*    A   4           H4*        A   4  -3.386   1.483  -3.953
   38    H3*    A   4           H3*        A   4  -3.515   3.767  -5.458
   39    H1*    A   4           H1*        A   4  -5.255   3.087  -2.207
   40    H8     A   4           H8         A   4  -2.285   5.441  -1.335
   41   1H6     A   4          H61         A   4  -5.209   5.774   4.173
   42   2H6     A   4          H62         A   4  -3.725   6.269   3.344
   43    H2     A   4           H2         A   4  -7.752   3.602   1.473
   44   1H2*    A   4          1H2*        A   4  -3.492   5.219  -3.509
   45   2H2*    A   4          2H2*        A   4  -5.253   4.974  -3.723
   46   1H5*    A   5          1H5*        A   5  -6.767  -0.095  -6.961
   47   2H5*    A   5          2H5*        A   5  -6.273   0.243  -5.296
   48    H4*    A   5           H4*        A   5  -4.273  -0.967  -7.324
   49    H3*    A   5           H3*        A   5  -6.456  -2.355  -6.036
   50    H1*    A   5           H1*        A   5  -2.832  -2.339  -5.234
   51    H8     A   5           H8         A   5  -4.494  -1.155  -1.960
   52   1H6     A   5          H61         A   5   1.140   1.186  -0.644
   53   2H6     A   5          H62         A   5  -0.520   1.142  -0.057
   54    H2     A   5           H2         A   5   1.389  -0.649  -4.537
   55   1H2*    A   5          1H2*        A   5  -5.538  -1.891  -3.883
   56   2H2*    A   5          2H2*        A   5  -4.755  -3.469  -4.225
   57   1H5*    G   6          1H5*        G   6  -2.350  -4.096  -6.754
   58   2H5*    G   6          2H5*        G   6  -2.235  -5.835  -7.068
   59    H4*    G   6           H4*        G   6  -0.444  -4.910  -5.584
   60    H3*    G   6           H3*        G   6  -2.185  -7.176  -4.737
   61    H1*    G   6           H1*        G   6  -0.037  -4.407  -2.911
   62    H8     G   6           H8         G   6  -3.662  -5.079  -1.452
   63    H1     G   6           H1         G   6   0.425  -1.328   1.772
   64   1H2     G   6          H21         G   6   2.263  -0.998   0.534
   65   2H2     G   6          H22         G   6   2.515  -1.986  -0.908
   66   1H2*    G   6          1H2*        G   6  -1.868  -6.781  -2.534
   67   2H2*    G   6          2H2*        G   6  -0.094  -6.734  -2.736
   68   1H5*    C   7          1H5*        C   7   2.355  -6.740  -4.677
   69   2H5*    C   7          2H5*        C   7   3.240  -8.268  -4.810
   70    H4*    C   7           H4*        C   7   4.428  -6.853  -3.251
   71    H3*    C   7           H3*        C   7   2.890  -9.110  -1.944
   72    H1*    C   7           H1*        C   7   4.140  -5.624  -0.710
   73   1H4     C   7          H41         C   7  -1.575  -5.437   2.714
   74   2H4     C   7          H42         C   7  -0.404  -4.315   3.436
   75    H5     C   7           H5         C   7  -0.884  -6.980   0.840
   76    H6     C   7           H6         C   7   0.908  -7.509  -0.641
   77    H3T    C   7           H3T        C   7   4.812  -9.661  -3.020
   78   1H2*    C   7          1H2*        C   7   2.998  -8.216   0.015
   79   2H2*    C   7          2H2*        C   7   4.777  -7.838  -0.162
  Start of MODEL    7
    1   1H5*    G   1          1H5*        G   1   4.555   1.708  10.846
    2   2H5*    G   1          2H5*        G   1   3.274   1.104   9.769
    3    H4*    G   1           H4*        G   1   6.257   1.268   9.127
    4    H3*    G   1           H3*        G   1   4.637   3.420   9.038
    5    H1*    G   1           H1*        G   1   4.674   1.129   5.886
    6    H8     G   1           H8         G   1   1.369   0.751   7.966
    7    H1     G   1           H1         G   1   2.046  -3.369   3.066
    8   1H2     G   1          H21         G   1   4.012  -3.049   2.084
    9   2H2     G   1          H22         G   1   5.087  -1.758   2.668
   10    H5T    G   1           H5T        G   1   4.611  -0.863   9.671
   11   1H2*    G   1          1H2*        G   1   2.827   2.464   7.868
   12   2H2*    G   1          2H2*        G   1   3.706   3.157   6.487
   13   1H5*    C   2          1H5*        C   2   6.709   2.714   5.010
   14   2H5*    C   2          2H5*        C   2   7.329   4.219   4.303
   15    H4*    C   2           H4*        C   2   6.194   2.972   2.523
   16    H3*    C   2           H3*        C   2   5.160   5.569   3.280
   17    H1*    C   2           H1*        C   2   3.952   2.356   1.706
   18   1H4     C   2          H41         C   2  -1.280  -0.793   3.462
   19   2H4     C   2          H42         C   2  -1.510   0.214   4.904
   20    H5     C   2           H5         C   2  -0.211   2.226   5.289
   21    H6     C   2           H6         C   2   1.827   3.378   4.637
   22   1H2*    C   2          1H2*        C   2   3.014   4.654   3.542
   23   2H2*    C   2          2H2*        C   2   2.893   4.930   2.025
   24   1H5*    G   3          1H5*        G   3   4.353   3.343  -0.537
   25   2H5*    G   3          2H5*        G   3   4.523   4.324  -2.001
   26    H4*    G   3           H4*        G   3   2.712   2.660  -2.185
   27    H3*    G   3           H3*        G   3   2.440   5.307  -3.002
   28    H1*    G   3           H1*        G   3  -0.231   3.286  -1.250
   29    H8     G   3           H8         G   3   0.820   6.140   1.188
   30    H1     G   3           H1         G   3  -3.464   1.992   3.489
   31   1H2     G   3          H21         G   3  -3.786   0.327   1.903
   32   2H2     G   3          H22         G   3  -3.028   0.501   0.329
   33   1H2*    G   3          1H2*        G   3   1.249   5.964  -1.049
   34   2H2*    G   3          2H2*        G   3  -0.111   5.561  -2.136
   35   1H5*    A   4          1H5*        A   4  -1.033   2.053  -3.406
   36   2H5*    A   4          2H5*        A   4  -1.534   2.167  -5.100
   37    H4*    A   4           H4*        A   4  -3.517   1.491  -3.984
   38    H3*    A   4           H3*        A   4  -3.532   3.769  -5.434
   39    H1*    A   4           H1*        A   4  -5.321   3.141  -2.156
   40    H8     A   4           H8         A   4  -2.260   5.424  -1.406
   41   1H6     A   4          H61         A   4  -5.090   6.195   4.088
   42   2H6     A   4          H62         A   4  -3.615   6.608   3.198
   43    H2     A   4           H2         A   4  -7.684   3.795   1.648
   44   1H2*    A   4          1H2*        A   4  -3.505   5.210  -3.491
   45   2H2*    A   4          2H2*        A   4  -5.271   4.993  -3.707
   46   1H5*    A   5          1H5*        A   5  -6.709  -0.053  -7.026
   47   2H5*    A   5          2H5*        A   5  -6.267   0.281  -5.344
   48    H4*    A   5           H4*        A   5  -4.196  -0.888  -7.324
   49    H3*    A   5           H3*        A   5  -6.409  -2.310  -6.120
   50    H1*    A   5           H1*        A   5  -2.816  -2.287  -5.232
   51    H8     A   5           H8         A   5  -4.523  -1.150  -1.956
   52   1H6     A   5          H61         A   5   1.111   1.164  -0.569
   53   2H6     A   5          H62         A   5  -0.561   1.139  -0.007
   54    H2     A   5           H2         A   5   1.391  -0.668  -4.459
   55   1H2*    A   5          1H2*        A   5  -5.548  -1.873  -3.929
   56   2H2*    A   5          2H2*        A   5  -4.755  -3.441  -4.273
   57   1H5*    G   6          1H5*        G   6  -2.260  -3.984  -6.660
   58   2H5*    G   6          2H5*        G   6  -2.156  -5.692  -7.103
   59    H4*    G   6           H4*        G   6  -0.390  -4.958  -5.521
   60    H3*    G   6           H3*        G   6  -2.213  -7.219  -4.925
   61    H1*    G   6           H1*        G   6  -0.019  -4.716  -2.825
   62    H8     G   6           H8         G   6  -3.643  -5.234  -1.281
   63    H1     G   6           H1         G   6   0.417  -1.284   1.688
   64   1H2     G   6          H21         G   6   2.251  -1.018   0.482
   65   2H2     G   6          H22         G   6   2.521  -2.026  -0.944
   66   1H2*    G   6          1H2*        G   6  -2.223  -6.810  -2.697
   67   2H2*    G   6          2H2*        G   6  -0.456  -7.054  -2.643
   68   1H5*    C   7          1H5*        C   7   2.348  -6.714  -4.623
   69   2H5*    C   7          2H5*        C   7   3.218  -8.246  -4.818
   70    H4*    C   7           H4*        C   7   4.445  -6.905  -3.240
   71    H3*    C   7           H3*        C   7   2.894  -9.181  -1.973
   72    H1*    C   7           H1*        C   7   4.227  -5.751  -0.682
   73   1H4     C   7          H41         C   7  -1.483  -5.468   2.762
   74   2H4     C   7          H42         C   7  -0.335  -4.308   3.450
   75    H5     C   7           H5         C   7  -0.811  -7.042   0.970
   76    H6     C   7           H6         C   7   0.960  -7.620  -0.535
   77    H3T    C   7           H3T        C   7   4.773  -9.714  -3.116
   78   1H2*    C   7          1H2*        C   7   3.072  -8.374   0.010
   79   2H2*    C   7          2H2*        C   7   4.850  -7.993  -0.228
  Start of MODEL    8
    1   1H5*    G   1          1H5*        G   1   4.281   1.802  10.895
    2   2H5*    G   1          2H5*        G   1   3.044   1.160   9.792
    3    H4*    G   1           H4*        G   1   6.057   1.275   9.291
    4    H3*    G   1           H3*        G   1   4.455   3.416   9.014
    5    H1*    G   1           H1*        G   1   4.626   0.982   5.982
    6    H8     G   1           H8         G   1   1.245   0.622   7.976
    7    H1     G   1           H1         G   1   2.019  -3.390   3.005
    8   1H2     G   1          H21         G   1   3.977  -2.996   2.028
    9   2H2     G   1          H22         G   1   5.036  -1.717   2.663
   10    H5T    G   1           H5T        G   1   4.379  -0.819   9.842
   11   1H2*    G   1          1H2*        G   1   2.688   2.413   7.803
   12   2H2*    G   1          2H2*        G   1   3.645   3.038   6.435
   13   1H5*    C   2          1H5*        C   2   6.666   2.676   5.022
   14   2H5*    C   2          2H5*        C   2   7.290   4.198   4.354
   15    H4*    C   2           H4*        C   2   6.179   2.965   2.550
   16    H3*    C   2           H3*        C   2   5.159   5.578   3.318
   17    H1*    C   2           H1*        C   2   3.921   2.427   1.688
   18   1H4     C   2          H41         C   2  -1.235  -0.860   3.472
   19   2H4     C   2          H42         C   2  -1.453   0.103   4.939
   20    H5     C   2           H5         C   2  -0.216   2.178   5.315
   21    H6     C   2           H6         C   2   1.753   3.414   4.590
   22   1H2*    C   2          1H2*        C   2   3.002   4.663   3.580
   23   2H2*    C   2          2H2*        C   2   2.875   4.952   2.031
   24   1H5*    G   3          1H5*        G   3   4.342   3.398  -0.546
   25   2H5*    G   3          2H5*        G   3   4.573   4.396  -1.987
   26    H4*    G   3           H4*        G   3   2.723   2.799  -2.259
   27    H3*    G   3           H3*        G   3   2.522   5.474  -2.987
   28    H1*    G   3           H1*        G   3  -0.253   3.494  -1.325
   29    H8     G   3           H8         G   3   0.660   6.381   1.041
   30    H1     G   3           H1         G   3  -3.276   2.031   3.556
   31   1H2     G   3          H21         G   3  -3.550   0.322   1.998
   32   2H2     G   3          H22         G   3  -2.878   0.538   0.390
   33   1H2*    G   3          1H2*        G   3   1.322   6.098  -1.042
   34   2H2*    G   3          2H2*        G   3  -0.040   5.753  -2.146
   35   1H5*    A   4          1H5*        A   4  -0.836   2.213  -3.557
   36   2H5*    A   4          2H5*        A   4  -1.384   2.357  -5.237
   37    H4*    A   4           H4*        A   4  -3.249   1.501  -3.978
   38    H3*    A   4           H3*        A   4  -3.500   3.747  -5.534
   39    H1*    A   4           H1*        A   4  -5.120   3.106  -2.215
   40    H8     A   4           H8         A   4  -2.222   5.616  -1.507
   41   1H6     A   4          H61         A   4  -4.928   5.916   4.103
   42   2H6     A   4          H62         A   4  -3.515   6.470   3.195
   43    H2     A   4           H2         A   4  -7.475   3.563   1.557
   44   1H2*    A   4          1H2*        A   4  -3.460   5.251  -3.632
   45   2H2*    A   4          2H2*        A   4  -5.222   4.952  -3.779
   46   1H5*    A   5          1H5*        A   5  -6.855  -0.209  -6.764
   47   2H5*    A   5          2H5*        A   5  -6.279   0.193  -5.137
   48    H4*    A   5           H4*        A   5  -4.381  -1.096  -7.203
   49    H3*    A   5           H3*        A   5  -6.535  -2.442  -5.816
   50    H1*    A   5           H1*        A   5  -2.880  -2.431  -5.093
   51    H8     A   5           H8         A   5  -4.491  -1.147  -1.827
   52   1H6     A   5          H61         A   5   1.132   1.327  -0.728
   53   2H6     A   5          H62         A   5  -0.512   1.280  -0.103
   54    H2     A   5           H2         A   5   1.339  -0.697  -4.530
   55   1H2*    A   5          1H2*        A   5  -5.558  -1.961  -3.698
   56   2H2*    A   5          2H2*        A   5  -4.777  -3.538  -4.038
   57   1H5*    G   6          1H5*        G   6  -2.495  -4.225  -6.700
   58   2H5*    G   6          2H5*        G   6  -2.400  -5.965  -7.004
   59    H4*    G   6           H4*        G   6  -0.526  -5.023  -5.626
   60    H3*    G   6           H3*        G   6  -2.194  -7.311  -4.729
   61    H1*    G   6           H1*        G   6  -0.037  -4.522  -2.908
   62    H8     G   6           H8         G   6  -3.616  -5.252  -1.367
   63    H1     G   6           H1         G   6   0.373  -1.262   1.675
   64   1H2     G   6          H21         G   6   2.206  -0.941   0.454
   65   2H2     G   6          H22         G   6   2.461  -1.917  -0.996
   66   1H2*    G   6          1H2*        G   6  -1.919  -6.863  -2.533
   67   2H2*    G   6          2H2*        G   6  -0.146  -6.865  -2.712
   68   1H5*    C   7          1H5*        C   7   2.351  -6.763  -4.747
   69   2H5*    C   7          2H5*        C   7   3.262  -8.277  -4.890
   70    H4*    C   7           H4*        C   7   4.458  -6.815  -3.373
   71    H3*    C   7           H3*        C   7   3.017  -9.103  -2.015
   72    H1*    C   7           H1*        C   7   4.184  -5.577  -0.834
   73   1H4     C   7          H41         C   7  -1.511  -5.545   2.651
   74   2H4     C   7          H42         C   7  -0.383  -4.370   3.349
   75    H5     C   7           H5         C   7  -0.777  -7.101   0.829
   76    H6     C   7           H6         C   7   1.028  -7.604  -0.660
   77    H3T    C   7           H3T        C   7   4.924  -9.606  -3.130
   78   1H2*    C   7          1H2*        C   7   3.196  -8.227  -0.037
   79   2H2*    C   7          2H2*        C   7   4.925  -7.735  -0.313
  Start of MODEL    9
    1   1H5*    G   1          1H5*        G   1   4.215   1.444  10.730
    2   2H5*    G   1          2H5*        G   1   3.037   0.835   9.549
    3    H4*    G   1           H4*        G   1   6.053   1.090   9.163
    4    H3*    G   1           H3*        G   1   4.428   3.200   8.994
    5    H1*    G   1           H1*        G   1   4.669   0.995   5.779
    6    H8     G   1           H8         G   1   1.268   0.553   7.700
    7    H1     G   1           H1         G   1   2.116  -3.416   2.711
    8   1H2     G   1          H21         G   1   4.093  -3.054   1.785
    9   2H2     G   1          H22         G   1   5.174  -1.810   2.453
   10    H5T    G   1           H5T        G   1   4.422  -1.100   9.514
   11   1H2*    G   1          1H2*        G   1   2.703   2.257   7.701
   12   2H2*    G   1          2H2*        G   1   3.651   2.994   6.389
   13   1H5*    C   2          1H5*        C   2   6.637   2.734   5.070
   14   2H5*    C   2          2H5*        C   2   7.244   4.266   4.408
   15    H4*    C   2           H4*        C   2   6.096   3.006   2.628
   16    H3*    C   2           H3*        C   2   5.139   5.646   3.356
   17    H1*    C   2           H1*        C   2   3.886   2.455   1.791
   18   1H4     C   2          H41         C   2  -1.414  -0.612   3.495
   19   2H4     C   2          H42         C   2  -1.684   0.426   4.905
   20    H5     C   2           H5         C   2  -0.358   2.440   5.297
   21    H6     C   2           H6         C   2   1.666   3.601   4.613
   22   1H2*    C   2          1H2*        C   2   2.957   4.806   3.561
   23   2H2*    C   2          2H2*        C   2   2.874   5.031   2.023
   24   1H5*    G   3          1H5*        G   3   4.430   3.411  -0.442
   25   2H5*    G   3          2H5*        G   3   4.613   4.353  -1.930
   26    H4*    G   3           H4*        G   3   2.781   2.709  -2.087
   27    H3*    G   3           H3*        G   3   2.531   5.356  -2.923
   28    H1*    G   3           H1*        G   3  -0.165   3.362  -1.122
   29    H8     G   3           H8         G   3   0.799   6.322   1.180
   30    H1     G   3           H1         G   3  -3.621   2.242   3.411
   31   1H2     G   3          H21         G   3  -3.862   0.529   1.871
   32   2H2     G   3          H22         G   3  -2.996   0.626   0.349
   33   1H2*    G   3          1H2*        G   3   1.324   6.043  -1.008
   34   2H2*    G   3          2H2*        G   3  -0.035   5.607  -2.084
   35   1H5*    A   4          1H5*        A   4  -0.876   2.101  -3.375
   36   2H5*    A   4          2H5*        A   4  -1.374   2.190  -5.073
   37    H4*    A   4           H4*        A   4  -3.332   1.463  -3.908
   38    H3*    A   4           H3*        A   4  -3.409   3.694  -5.456
   39    H1*    A   4           H1*        A   4  -5.184   3.129  -2.172
   40    H8     A   4           H8         A   4  -2.221   5.564  -1.460
   41   1H6     A   4          H61         A   4  -5.191   6.419   3.949
   42   2H6     A   4          H62         A   4  -3.724   6.870   3.064
   43    H2     A   4           H2         A   4  -7.590   3.743   1.571
   44   1H2*    A   4          1H2*        A   4  -3.420   5.207  -3.566
   45   2H2*    A   4          2H2*        A   4  -5.182   4.937  -3.779
   46   1H5*    A   5          1H5*        A   5  -6.624  -0.188  -6.967
   47   2H5*    A   5          2H5*        A   5  -6.207   0.175  -5.289
   48    H4*    A   5           H4*        A   5  -4.118  -1.102  -7.195
   49    H3*    A   5           H3*        A   5  -6.375  -2.418  -5.942
   50    H1*    A   5           H1*        A   5  -2.766  -2.408  -5.070
   51    H8     A   5           H8         A   5  -4.490  -1.125  -1.855
   52   1H6     A   5          H61         A   5   1.135   1.247  -0.530
   53   2H6     A   5          H62         A   5  -0.543   1.262   0.017
   54    H2     A   5           H2         A   5   1.439  -0.743  -4.345
   55   1H2*    A   5          1H2*        A   5  -5.502  -1.948  -3.777
   56   2H2*    A   5          2H2*        A   5  -4.707  -3.527  -4.081
   57   1H5*    G   6          1H5*        G   6  -2.312  -4.393  -6.582
   58   2H5*    G   6          2H5*        G   6  -2.298  -6.151  -6.791
   59    H4*    G   6           H4*        G   6  -0.485  -5.241  -5.326
   60    H3*    G   6           H3*        G   6  -2.404  -7.269  -4.206
   61    H1*    G   6           H1*        G   6  -0.073  -4.452  -2.714
   62    H8     G   6           H8         G   6  -3.615  -5.315  -1.136
   63    H1     G   6           H1         G   6   0.227  -1.092   1.773
   64   1H2     G   6          H21         G   6   2.139  -0.909   0.649
   65   2H2     G   6          H22         G   6   2.437  -1.959  -0.737
   66   1H2*    G   6          1H2*        G   6  -1.625  -6.908  -2.081
   67   2H2*    G   6          2H2*        G   6   0.061  -6.705  -2.627
   68   1H5*    C   7          1H5*        C   7   1.944  -6.913  -4.825
   69   2H5*    C   7          2H5*        C   7   2.880  -8.401  -5.050
   70    H4*    C   7           H4*        C   7   4.254  -6.692  -3.985
   71    H3*    C   7           H3*        C   7   3.721  -9.256  -2.649
   72    H1*    C   7           H1*        C   7   4.361  -5.692  -1.096
   73   1H4     C   7          H41         C   7  -1.339  -5.696   2.425
   74   2H4     C   7          H42         C   7  -0.240  -4.483   3.102
   75    H5     C   7           H5         C   7  -0.586  -7.247   0.608
   76    H6     C   7           H6         C   7   1.193  -7.731  -0.878
   77    H3T    C   7           H3T        C   7   5.680  -8.853  -3.671
   78   1H2*    C   7          1H2*        C   7   3.192  -8.364  -0.639
   79   2H2*    C   7          2H2*        C   7   4.970  -7.991  -0.588
  Start of MODEL   10
    1   1H5*    G   1          1H5*        G   1   4.560   1.655  10.847
    2   2H5*    G   1          2H5*        G   1   3.300   1.018   9.768
    3    H4*    G   1           H4*        G   1   6.290   1.236   9.163
    4    H3*    G   1           H3*        G   1   4.655   3.350   9.032
    5    H1*    G   1           H1*        G   1   4.715   1.038   5.899
    6    H8     G   1           H8         G   1   1.434   0.585   8.025
    7    H1     G   1           H1         G   1   2.057  -3.372   2.991
    8   1H2     G   1          H21         G   1   3.974  -2.972   1.946
    9   2H2     G   1          H22         G   1   5.053  -1.693   2.547
   10    H5T    G   1           H5T        G   1   4.679  -0.926   9.700
   11   1H2*    G   1          1H2*        G   1   2.848   2.362   7.874
   12   2H2*    G   1          2H2*        G   1   3.716   3.056   6.485
   13   1H5*    C   2          1H5*        C   2   6.623   2.720   4.940
   14   2H5*    C   2          2H5*        C   2   7.232   4.246   4.265
   15    H4*    C   2           H4*        C   2   6.014   3.062   2.489
   16    H3*    C   2           H3*        C   2   5.033   5.653   3.358
   17    H1*    C   2           H1*        C   2   3.766   2.513   1.712
   18   1H4     C   2          H41         C   2  -1.268  -0.851   3.660
   19   2H4     C   2          H42         C   2  -1.466   0.110   5.137
   20    H5     C   2           H5         C   2  -0.228   2.201   5.488
   21    H6     C   2           H6         C   2   1.695   3.469   4.685
   22   1H2*    C   2          1H2*        C   2   2.895   4.743   3.648
   23   2H2*    C   2          2H2*        C   2   2.725   5.041   2.109
   24   1H5*    G   3          1H5*        G   3   4.313   3.459  -0.470
   25   2H5*    G   3          2H5*        G   3   4.484   4.439  -1.932
   26    H4*    G   3           H4*        G   3   2.727   2.688  -2.128
   27    H3*    G   3           H3*        G   3   2.428   5.308  -3.019
   28    H1*    G   3           H1*        G   3  -0.280   3.274  -1.257
   29    H8     G   3           H8         G   3   0.576   6.284   1.027
   30    H1     G   3           H1         G   3  -3.330   1.857   3.530
   31   1H2     G   3          H21         G   3  -3.512   0.126   1.975
   32   2H2     G   3          H22         G   3  -2.907   0.395   0.352
   33   1H2*    G   3          1H2*        G   3   1.152   5.996  -1.152
   34   2H2*    G   3          2H2*        G   3  -0.154   5.515  -2.274
   35   1H5*    A   4          1H5*        A   4  -0.976   2.077  -3.448
   36   2H5*    A   4          2H5*        A   4  -1.509   2.115  -5.139
   37    H4*    A   4           H4*        A   4  -3.435   1.488  -3.883
   38    H3*    A   4           H3*        A   4  -3.523   3.684  -5.513
   39    H1*    A   4           H1*        A   4  -5.220   3.240  -2.186
   40    H8     A   4           H8         A   4  -2.282   5.748  -1.611
   41   1H6     A   4          H61         A   4  -4.774   6.215   4.066
   42   2H6     A   4          H62         A   4  -3.403   6.748   3.079
   43    H2     A   4           H2         A   4  -7.376   3.687   1.735
   44   1H2*    A   4          1H2*        A   4  -3.451   5.248  -3.673
   45   2H2*    A   4          2H2*        A   4  -5.225   5.011  -3.842
   46   1H5*    A   5          1H5*        A   5  -6.704  -0.115  -6.967
   47   2H5*    A   5          2H5*        A   5  -6.191   0.229  -5.309
   48    H4*    A   5           H4*        A   5  -4.194  -0.868  -7.391
   49    H3*    A   5           H3*        A   5  -6.329  -2.362  -6.194
   50    H1*    A   5           H1*        A   5  -2.756  -2.323  -5.262
   51    H8     A   5           H8         A   5  -4.481  -1.227  -1.997
   52   1H6     A   5          H61         A   5   1.111   1.174  -0.570
   53   2H6     A   5          H62         A   5  -0.568   1.159  -0.039
   54    H2     A   5           H2         A   5   1.444  -0.656  -4.462
   55   1H2*    A   5          1H2*        A   5  -5.501  -1.896  -3.990
   56   2H2*    A   5          2H2*        A   5  -4.704  -3.466  -4.323
   57   1H5*    G   6          1H5*        G   6  -2.181  -4.055  -6.590
   58   2H5*    G   6          2H5*        G   6  -2.063  -5.775  -6.980
   59    H4*    G   6           H4*        G   6  -0.418  -4.988  -5.287
   60    H3*    G   6           H3*        G   6  -2.344  -7.186  -4.614
   61    H1*    G   6           H1*        G   6  -0.104  -4.577  -2.729
   62    H8     G   6           H8         G   6  -3.605  -5.404  -1.022
   63    H1     G   6           H1         G   6   0.332  -1.217   1.794
   64   1H2     G   6          H21         G   6   2.147  -0.920   0.560
   65   2H2     G   6          H22         G   6   2.403  -1.914  -0.878
   66   1H2*    G   6          1H2*        G   6  -1.975  -6.928  -2.392
   67   2H2*    G   6          2H2*        G   6  -0.204  -6.901  -2.606
   68   1H5*    C   7          1H5*        C   7   2.142  -6.829  -4.784
   69   2H5*    C   7          2H5*        C   7   3.062  -8.337  -4.936
   70    H4*    C   7           H4*        C   7   4.294  -6.803  -3.507
   71    H3*    C   7           H3*        C   7   3.008  -9.143  -2.079
   72    H1*    C   7           H1*        C   7   4.139  -5.581  -0.957
   73   1H4     C   7          H41         C   7  -1.348  -5.679   2.842
   74   2H4     C   7          H42         C   7  -0.247  -4.438   3.461
   75    H5     C   7           H5         C   7  -0.657  -7.228   1.022
   76    H6     C   7           H6         C   7   1.041  -7.685  -0.577
   77    H3T    C   7           H3T        C   7   4.874  -9.582  -3.294
   78   1H2*    C   7          1H2*        C   7   3.185  -8.232  -0.153
   79   2H2*    C   7          2H2*        C   7   4.934  -7.762  -0.445
  Start of MODEL   11
    1   1H5*    G   1          1H5*        G   1   4.334   1.189  10.882
    2   2H5*    G   1          2H5*        G   1   3.105   0.593   9.745
    3    H4*    G   1           H4*        G   1   6.090   0.955   9.201
    4    H3*    G   1           H3*        G   1   4.366   2.998   9.165
    5    H1*    G   1           H1*        G   1   4.566   0.878   5.903
    6    H8     G   1           H8         G   1   1.285   0.146   7.975
    7    H1     G   1           H1         G   1   2.060  -3.395   2.668
    8   1H2     G   1          H21         G   1   3.899  -2.774   1.604
    9   2H2     G   1          H22         G   1   4.930  -1.501   2.294
   10    H5T    G   1           H5T        G   1   4.547  -1.301   9.564
   11   1H2*    G   1          1H2*        G   1   2.620   2.009   7.919
   12   2H2*    G   1          2H2*        G   1   3.483   2.816   6.589
   13   1H5*    C   2          1H5*        C   2   6.391   2.735   5.079
   14   2H5*    C   2          2H5*        C   2   6.955   4.318   4.504
   15    H4*    C   2           H4*        C   2   5.739   3.165   2.666
   16    H3*    C   2           H3*        C   2   4.772   5.736   3.641
   17    H1*    C   2           H1*        C   2   3.510   2.684   1.877
   18   1H4     C   2          H41         C   2  -1.377  -0.917   3.840
   19   2H4     C   2          H42         C   2  -1.576  -0.019   5.351
   20    H5     C   2           H5         C   2  -0.396   2.115   5.736
   21    H6     C   2           H6         C   2   1.351   3.544   4.843
   22   1H2*    C   2          1H2*        C   2   2.634   4.801   3.911
   23   2H2*    C   2          2H2*        C   2   2.469   5.156   2.348
   24   1H5*    G   3          1H5*        G   3   4.211   3.676  -0.388
   25   2H5*    G   3          2H5*        G   3   4.509   4.789  -1.729
   26    H4*    G   3           H4*        G   3   2.898   2.995  -2.276
   27    H3*    G   3           H3*        G   3   2.598   5.585  -3.111
   28    H1*    G   3           H1*        G   3  -0.451   3.700  -1.409
   29    H8     G   3           H8         G   3   0.457   6.705   0.736
   30    H1     G   3           H1         G   3  -2.906   2.100   3.602
   31   1H2     G   3          H21         G   3  -3.113   0.313   2.110
   32   2H2     G   3          H22         G   3  -2.667   0.575   0.435
   33   1H2*    G   3          1H2*        G   3   1.227   6.265  -1.320
   34   2H2*    G   3          2H2*        G   3  -0.021   5.821  -2.513
   35   1H5*    A   4          1H5*        A   4  -0.550   2.271  -3.775
   36   2H5*    A   4          2H5*        A   4  -1.150   2.294  -5.442
   37    H4*    A   4           H4*        A   4  -2.955   1.514  -4.036
   38    H3*    A   4           H3*        A   4  -3.310   3.646  -5.750
   39    H1*    A   4           H1*        A   4  -4.774   3.225  -2.347
   40    H8     A   4           H8         A   4  -2.193   6.151  -2.008
   41   1H6     A   4          H61         A   4  -4.342   6.341   3.821
   42   2H6     A   4          H62         A   4  -3.161   7.086   2.730
   43    H2     A   4           H2         A   4  -6.540   3.266   1.755
   44   1H2*    A   4          1H2*        A   4  -3.224   5.292  -3.983
   45   2H2*    A   4          2H2*        A   4  -4.990   4.945  -4.035
   46   1H5*    A   5          1H5*        A   5  -6.838  -0.287  -6.642
   47   2H5*    A   5          2H5*        A   5  -6.145   0.154  -5.072
   48    H4*    A   5           H4*        A   5  -4.435  -1.268  -7.190
   49    H3*    A   5           H3*        A   5  -6.581  -2.517  -5.773
   50    H1*    A   5           H1*        A   5  -2.962  -2.663  -4.932
   51    H8     A   5           H8         A   5  -4.523  -1.122  -1.775
   52   1H6     A   5          H61         A   5   1.076   1.494  -0.973
   53   2H6     A   5          H62         A   5  -0.535   1.449  -0.294
   54    H2     A   5           H2         A   5   1.293  -0.933  -4.532
   55   1H2*    A   5          1H2*        A   5  -5.636  -1.916  -3.659
   56   2H2*    A   5          2H2*        A   5  -4.957  -3.564  -3.869
   57   1H5*    G   6          1H5*        G   6  -2.547  -4.465  -6.330
   58   2H5*    G   6          2H5*        G   6  -2.517  -6.218  -6.550
   59    H4*    G   6           H4*        G   6  -0.682  -5.271  -5.122
   60    H3*    G   6           H3*        G   6  -2.509  -7.383  -4.005
   61    H1*    G   6           H1*        G   6  -0.195  -4.562  -2.519
   62    H8     G   6           H8         G   6  -3.367  -5.886  -0.599
   63    H1     G   6           H1         G   6   0.002  -0.993   1.807
   64   1H2     G   6          H21         G   6   1.863  -0.711   0.609
   65   2H2     G   6          H22         G   6   2.126  -1.702  -0.830
   66   1H2*    G   6          1H2*        G   6  -1.597  -7.109  -1.914
   67   2H2*    G   6          2H2*        G   6   0.037  -6.806  -2.551
   68   1H5*    C   7          1H5*        C   7   1.722  -6.838  -5.035
   69   2H5*    C   7          2H5*        C   7   2.797  -8.226  -5.267
   70    H4*    C   7           H4*        C   7   4.015  -6.331  -4.279
   71    H3*    C   7           H3*        C   7   3.678  -8.863  -2.725
   72    H1*    C   7           H1*        C   7   4.127  -5.142  -1.526
   73   1H4     C   7          H41         C   7  -0.973  -6.176   2.668
   74   2H4     C   7          H42         C   7  -0.058  -4.762   3.213
   75    H5     C   7           H5         C   7  -0.143  -7.604   0.797
   76    H6     C   7           H6         C   7   1.494  -7.769  -0.913
   77    H3T    C   7           H3T        C   7   5.435  -8.645  -4.133
   78   1H2*    C   7          1H2*        C   7   3.698  -7.959  -0.774
   79   2H2*    C   7          2H2*        C   7   5.302  -7.158  -1.152
  Start of MODEL   12
    1   1H5*    G   1          1H5*        G   1   4.297   1.575  10.913
    2   2H5*    G   1          2H5*        G   1   3.054   0.974   9.793
    3    H4*    G   1           H4*        G   1   6.066   1.116   9.275
    4    H3*    G   1           H3*        G   1   4.461   3.260   9.080
    5    H1*    G   1           H1*        G   1   4.621   0.928   5.977
    6    H8     G   1           H8         G   1   1.257   0.428   7.981
    7    H1     G   1           H1         G   1   2.091  -3.357   2.836
    8   1H2     G   1          H21         G   1   4.029  -2.868   1.872
    9   2H2     G   1          H22         G   1   5.064  -1.587   2.548
   10    H5T    G   1           H5T        G   1   4.393  -1.006   9.771
   11   1H2*    G   1          1H2*        G   1   2.685   2.281   7.854
   12   2H2*    G   1          2H2*        G   1   3.620   2.958   6.500
   13   1H5*    C   2          1H5*        C   2   6.593   2.589   5.066
   14   2H5*    C   2          2H5*        C   2   7.243   4.103   4.400
   15    H4*    C   2           H4*        C   2   6.039   2.910   2.598
   16    H3*    C   2           H3*        C   2   5.135   5.545   3.406
   17    H1*    C   2           H1*        C   2   3.788   2.426   1.787
   18   1H4     C   2          H41         C   2  -1.388  -0.754   3.668
   19   2H4     C   2          H42         C   2  -1.583   0.228   5.130
   20    H5     C   2           H5         C   2  -0.286   2.278   5.486
   21    H6     C   2           H6         C   2   1.680   3.488   4.714
   22   1H2*    C   2          1H2*        C   2   2.955   4.704   3.677
   23   2H2*    C   2          2H2*        C   2   2.820   4.992   2.136
   24   1H5*    G   3          1H5*        G   3   4.373   3.313  -0.436
   25   2H5*    G   3          2H5*        G   3   4.619   4.296  -1.888
   26    H4*    G   3           H4*        G   3   2.818   2.618  -2.155
   27    H3*    G   3           H3*        G   3   2.612   5.238  -3.031
   28    H1*    G   3           H1*        G   3  -0.222   3.339  -1.278
   29    H8     G   3           H8         G   3   0.776   6.308   0.983
   30    H1     G   3           H1         G   3  -3.334   2.086   3.507
   31   1H2     G   3          H21         G   3  -3.592   0.348   1.988
   32   2H2     G   3          H22         G   3  -2.932   0.537   0.372
   33   1H2*    G   3          1H2*        G   3   1.354   5.972  -1.166
   34   2H2*    G   3          2H2*        G   3   0.032   5.551  -2.289
   35   1H5*    A   4          1H5*        A   4  -0.835   2.024  -3.556
   36   2H5*    A   4          2H5*        A   4  -1.349   2.112  -5.247
   37    H4*    A   4           H4*        A   4  -3.293   1.438  -4.012
   38    H3*    A   4           H3*        A   4  -3.379   3.633  -5.630
   39    H1*    A   4           H1*        A   4  -5.088   3.186  -2.305
   40    H8     A   4           H8         A   4  -2.135   5.661  -1.704
   41   1H6     A   4          H61         A   4  -4.750   6.241   3.914
   42   2H6     A   4          H62         A   4  -3.351   6.749   2.956
   43    H2     A   4           H2         A   4  -7.320   3.714   1.552
   44   1H2*    A   4          1H2*        A   4  -3.324   5.202  -3.784
   45   2H2*    A   4          2H2*        A   4  -5.096   4.951  -3.959
   46   1H5*    A   5          1H5*        A   5  -6.804  -0.197  -6.878
   47   2H5*    A   5          2H5*        A   5  -6.254   0.212  -5.247
   48    H4*    A   5           H4*        A   5  -4.359  -1.169  -7.257
   49    H3*    A   5           H3*        A   5  -6.573  -2.421  -5.912
   50    H1*    A   5           H1*        A   5  -2.954  -2.524  -5.065
   51    H8     A   5           H8         A   5  -4.593  -1.110  -1.875
   52   1H6     A   5          H61         A   5   1.085   1.192  -0.679
   53   2H6     A   5          H62         A   5  -0.579   1.229  -0.105
   54    H2     A   5           H2         A   5   1.322  -0.943  -4.421
   55   1H2*    A   5          1H2*        A   5  -5.651  -1.899  -3.772
   56   2H2*    A   5          2H2*        A   5  -4.934  -3.518  -4.035
   57   1H5*    G   6          1H5*        G   6  -2.561  -4.322  -6.499
   58   2H5*    G   6          2H5*        G   6  -2.473  -6.071  -6.746
   59    H4*    G   6           H4*        G   6  -0.710  -5.053  -5.258
   60    H3*    G   6           H3*        G   6  -2.397  -7.364  -4.372
   61    H1*    G   6           H1*        G   6  -0.275  -4.503  -2.688
   62    H8     G   6           H8         G   6  -3.757  -5.363  -0.963
   63    H1     G   6           H1         G   6   0.199  -1.180   1.846
   64   1H2     G   6          H21         G   6   2.034  -0.924   0.621
   65   2H2     G   6          H22         G   6   2.278  -1.934  -0.806
   66   1H2*    G   6          1H2*        G   6  -1.981  -6.945  -2.187
   67   2H2*    G   6          2H2*        G   6  -0.225  -6.826  -2.469
   68   1H5*    C   7          1H5*        C   7   1.879  -6.319  -4.803
   69   2H5*    C   7          2H5*        C   7   2.975  -7.655  -5.201
   70    H4*    C   7           H4*        C   7   4.145  -5.870  -3.948
   71    H3*    C   7           H3*        C   7   3.862  -8.615  -2.792
   72    H1*    C   7           H1*        C   7   4.177  -5.141  -1.074
   73   1H4     C   7          H41         C   7  -1.240  -5.872   2.660
   74   2H4     C   7          H42         C   7  -0.208  -4.573   3.287
   75    H5     C   7           H5         C   7  -0.431  -7.350   0.824
   76    H6     C   7           H6         C   7   1.337  -7.610  -0.844
   77    H3T    C   7           H3T        C   7   5.562  -8.173  -4.190
   78   1H2*    C   7          1H2*        C   7   4.299  -8.206  -0.799
   79   2H2*    C   7          2H2*        C   7   5.493  -6.957  -1.121
  Start of MODEL   13
    1   1H5*    G   1          1H5*        G   1   4.261   1.289  10.842
    2   2H5*    G   1          2H5*        G   1   3.056   0.698   9.677
    3    H4*    G   1           H4*        G   1   6.064   0.993   9.217
    4    H3*    G   1           H3*        G   1   4.410   3.085   9.122
    5    H1*    G   1           H1*        G   1   4.609   0.937   5.875
    6    H8     G   1           H8         G   1   1.260   0.354   7.864
    7    H1     G   1           H1         G   1   2.065  -3.359   2.677
    8   1H2     G   1          H21         G   1   3.995  -2.883   1.692
    9   2H2     G   1          H22         G   1   5.056  -1.641   2.389
   10    H5T    G   1           H5T        G   1   4.465  -1.223   9.560
   11   1H2*    G   1          1H2*        G   1   2.660   2.127   7.856
   12   2H2*    G   1          2H2*        G   1   3.560   2.906   6.533
   13   1H5*    C   2          1H5*        C   2   6.477   2.670   5.094
   14   2H5*    C   2          2H5*        C   2   7.097   4.213   4.467
   15    H4*    C   2           H4*        C   2   5.884   3.043   2.655
   16    H3*    C   2           H3*        C   2   4.961   5.658   3.525
   17    H1*    C   2           H1*        C   2   3.674   2.559   1.842
   18   1H4     C   2          H41         C   2  -1.443  -0.748   3.692
   19   2H4     C   2          H42         C   2  -1.665   0.206   5.168
   20    H5     C   2           H5         C   2  -0.397   2.288   5.548
   21    H6     C   2           H6         C   2   1.490   3.587   4.725
   22   1H2*    C   2          1H2*        C   2   2.787   4.805   3.751
   23   2H2*    C   2          2H2*        C   2   2.676   5.095   2.198
   24   1H5*    G   3          1H5*        G   3   4.331   3.508  -0.441
   25   2H5*    G   3          2H5*        G   3   4.596   4.565  -1.833
   26    H4*    G   3           H4*        G   3   2.887   2.845  -2.260
   27    H3*    G   3           H3*        G   3   2.602   5.462  -3.057
   28    H1*    G   3           H1*        G   3  -0.326   3.569  -1.255
   29    H8     G   3           H8         G   3   0.738   6.522   0.935
   30    H1     G   3           H1         G   3  -3.260   2.210   3.491
   31   1H2     G   3          H21         G   3  -3.457   0.435   1.990
   32   2H2     G   3          H22         G   3  -2.810   0.628   0.376
   33   1H2*    G   3          1H2*        G   3   1.324   6.148  -1.201
   34   2H2*    G   3          2H2*        G   3   0.010   5.721  -2.325
   35   1H5*    A   4          1H5*        A   4  -0.696   2.185  -3.575
   36   2H5*    A   4          2H5*        A   4  -1.257   2.247  -5.253
   37    H4*    A   4           H4*        A   4  -3.135   1.467  -3.976
   38    H3*    A   4           H3*        A   4  -3.370   3.661  -5.575
   39    H1*    A   4           H1*        A   4  -4.964   3.131  -2.200
   40    H8     A   4           H8         A   4  -2.159   5.810  -1.730
   41   1H6     A   4          H61         A   4  -4.767   6.493   3.872
   42   2H6     A   4          H62         A   4  -3.435   7.070   2.860
   43    H2     A   4           H2         A   4  -7.062   3.523   1.748
   44   1H2*    A   4          1H2*        A   4  -3.348   5.226  -3.739
   45   2H2*    A   4          2H2*        A   4  -5.111   4.883  -3.856
   46   1H5*    A   5          1H5*        A   5  -6.735  -0.262  -6.830
   47   2H5*    A   5          2H5*        A   5  -6.192   0.124  -5.191
   48    H4*    A   5           H4*        A   5  -4.267  -1.206  -7.213
   49    H3*    A   5           H3*        A   5  -6.471  -2.504  -5.895
   50    H1*    A   5           H1*        A   5  -2.862  -2.560  -5.022
   51    H8     A   5           H8         A   5  -4.514  -1.143  -1.833
   52   1H6     A   5          H61         A   5   1.093   1.391  -0.792
   53   2H6     A   5          H62         A   5  -0.546   1.357  -0.167
   54    H2     A   5           H2         A   5   1.363  -0.862  -4.455
   55   1H2*    A   5          1H2*        A   5  -5.573  -1.969  -3.741
   56   2H2*    A   5          2H2*        A   5  -4.828  -3.579  -4.002
   57   1H5*    G   6          1H5*        G   6  -2.424  -4.452  -6.444
   58   2H5*    G   6          2H5*        G   6  -2.388  -6.205  -6.667
   59    H4*    G   6           H4*        G   6  -0.606  -5.268  -5.168
   60    H3*    G   6           H3*        G   6  -2.492  -7.355  -4.091
   61    H1*    G   6           H1*        G   6  -0.198  -4.531  -2.598
   62    H8     G   6           H8         G   6  -3.560  -5.613  -0.796
   63    H1     G   6           H1         G   6   0.079  -1.002   1.764
   64   1H2     G   6          H21         G   6   1.976  -0.809   0.619
   65   2H2     G   6          H22         G   6   2.265  -1.856  -0.776
   66   1H2*    G   6          1H2*        G   6  -1.686  -7.033  -1.971
   67   2H2*    G   6          2H2*        G   6  -0.012  -6.784  -2.532
   68   1H5*    C   7          1H5*        C   7   1.773  -6.830  -4.931
   69   2H5*    C   7          2H5*        C   7   2.790  -8.254  -5.197
   70    H4*    C   7           H4*        C   7   4.084  -6.417  -4.221
   71    H3*    C   7           H3*        C   7   3.835  -9.021  -2.855
   72    H1*    C   7           H1*        C   7   4.310  -5.408  -1.371
   73   1H4     C   7          H41         C   7  -1.108  -5.914   2.546
   74   2H4     C   7          H42         C   7  -0.109  -4.581   3.143
   75    H5     C   7           H5         C   7  -0.319  -7.413   0.741
   76    H6     C   7           H6         C   7   1.369  -7.741  -0.884
   77    H3T    C   7           H3T        C   7   5.663  -8.500  -4.052
   78   1H2*    C   7          1H2*        C   7   3.432  -8.171  -0.815
   79   2H2*    C   7          2H2*        C   7   5.165  -7.628  -0.918
  Start of MODEL   14
    1   1H5*    G   1          1H5*        G   1   4.640   1.830  10.863
    2   2H5*    G   1          2H5*        G   1   3.376   1.174   9.800
    3    H4*    G   1           H4*        G   1   6.365   1.344   9.201
    4    H3*    G   1           H3*        G   1   4.735   3.462   8.999
    5    H1*    G   1           H1*        G   1   4.811   1.055   5.934
    6    H8     G   1           H8         G   1   1.518   0.693   8.059
    7    H1     G   1           H1         G   1   2.089  -3.369   3.103
    8   1H2     G   1          H21         G   1   4.042  -3.048   2.090
    9   2H2     G   1          H22         G   1   5.136  -1.767   2.667
   10    H5T    G   1           H5T        G   1   4.741  -0.780   9.789
   11   1H2*    G   1          1H2*        G   1   2.941   2.460   7.848
   12   2H2*    G   1          2H2*        G   1   3.832   3.103   6.448
   13   1H5*    C   2          1H5*        C   2   6.816   2.729   4.979
   14   2H5*    C   2          2H5*        C   2   7.417   4.237   4.259
   15    H4*    C   2           H4*        C   2   6.261   2.963   2.512
   16    H3*    C   2           H3*        C   2   5.249   5.582   3.262
   17    H1*    C   2           H1*        C   2   3.970   2.390   1.726
   18   1H4     C   2          H41         C   2  -1.187  -0.790   3.602
   19   2H4     C   2          H42         C   2  -1.419   0.221   5.043
   20    H5     C   2           H5         C   2  -0.094   2.250   5.425
   21    H6     C   2           H6         C   2   1.939   3.391   4.695
   22   1H2*    C   2          1H2*        C   2   3.112   4.669   3.604
   23   2H2*    C   2          2H2*        C   2   2.917   4.921   2.073
   24   1H5*    G   3          1H5*        G   3   4.274   3.303  -0.471
   25   2H5*    G   3          2H5*        G   3   4.496   4.258  -1.944
   26    H4*    G   3           H4*        G   3   2.621   2.723  -2.192
   27    H3*    G   3           H3*        G   3   2.416   5.421  -2.846
   28    H1*    G   3           H1*        G   3  -0.291   3.387  -1.273
   29    H8     G   3           H8         G   3   0.563   6.138   1.261
   30    H1     G   3           H1         G   3  -3.479   1.691   3.452
   31   1H2     G   3          H21         G   3  -3.705   0.070   1.813
   32   2H2     G   3          H22         G   3  -2.995   0.361   0.235
   33   1H2*    G   3          1H2*        G   3   1.258   5.973  -0.840
   34   2H2*    G   3          2H2*        G   3  -0.119   5.690  -1.943
   35   1H5*    A   4          1H5*        A   4  -0.994   2.158  -3.501
   36   2H5*    A   4          2H5*        A   4  -1.468   2.359  -5.199
   37    H4*    A   4           H4*        A   4  -3.403   1.493  -4.053
   38    H3*    A   4           H3*        A   4  -3.543   3.789  -5.551
   39    H1*    A   4           H1*        A   4  -5.328   3.086  -2.303
   40    H8     A   4           H8         A   4  -2.321   5.381  -1.466
   41   1H6     A   4          H61         A   4  -5.126   5.695   4.109
   42   2H6     A   4          H62         A   4  -3.645   6.163   3.256
   43    H2     A   4           H2         A   4  -7.800   3.705   1.394
   44   1H2*    A   4          1H2*        A   4  -3.570   5.230  -3.598
   45   2H2*    A   4          2H2*        A   4  -5.324   4.965  -3.829
   46   1H5*    A   5          1H5*        A   5  -6.732  -0.104  -7.096
   47   2H5*    A   5          2H5*        A   5  -6.227   0.243  -5.438
   48    H4*    A   5           H4*        A   5  -4.249  -0.926  -7.502
   49    H3*    A   5           H3*        A   5  -6.393  -2.351  -6.236
   50    H1*    A   5           H1*        A   5  -2.797  -2.317  -5.344
   51    H8     A   5           H8         A   5  -4.504  -1.169  -2.097
   52   1H6     A   5          H61         A   5   1.095   1.200  -0.670
   53   2H6     A   5          H62         A   5  -0.567   1.116  -0.098
   54    H2     A   5           H2         A   5   1.404  -0.564  -4.591
   55   1H2*    A   5          1H2*        A   5  -5.532  -1.838  -4.064
   56   2H2*    A   5          2H2*        A   5  -4.744  -3.420  -4.360
   57   1H5*    G   6          1H5*        G   6  -2.254  -4.072  -6.754
   58   2H5*    G   6          2H5*        G   6  -2.144  -5.813  -7.055
   59    H4*    G   6           H4*        G   6  -0.412  -4.928  -5.500
   60    H3*    G   6           H3*        G   6  -2.273  -7.108  -4.660
   61    H1*    G   6           H1*        G   6  -0.048  -4.385  -2.888
   62    H8     G   6           H8         G   6  -3.731  -4.834  -1.452
   63    H1     G   6           H1         G   6   0.513  -1.360   1.845
   64   1H2     G   6          H21         G   6   2.312  -0.973   0.560
   65   2H2     G   6          H22         G   6   2.539  -1.936  -0.904
   66   1H2*    G   6          1H2*        G   6  -1.952  -6.690  -2.457
   67   2H2*    G   6          2H2*        G   6  -0.177  -6.703  -2.651
   68   1H5*    C   7          1H5*        C   7   2.310  -6.890  -4.632
   69   2H5*    C   7          2H5*        C   7   3.110  -8.471  -4.697
   70    H4*    C   7           H4*        C   7   4.373  -7.032  -3.203
   71    H3*    C   7           H3*        C   7   2.764  -9.186  -1.813
   72    H1*    C   7           H1*        C   7   4.123  -5.696  -0.705
   73   1H4     C   7          H41         C   7  -1.549  -5.360   2.787
   74   2H4     C   7          H42         C   7  -0.351  -4.261   3.497
   75    H5     C   7           H5         C   7  -0.931  -6.897   0.911
   76    H6     C   7           H6         C   7   0.841  -7.482  -0.592
   77    H3T    C   7           H3T        C   7   4.652  -9.839  -2.891
   78   1H2*    C   7          1H2*        C   7   2.952  -8.241   0.136
   79   2H2*    C   7          2H2*        C   7   4.726  -7.900  -0.111