*HEADER    DNA                                     28-SEP-98   1BWT              
*TITLE     NMR SOLUTION STRUCTURE OF [D(GCGAATCGC)2]                             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: DNA (5'-D(*GP*CP*GP*AP*AP*TP*TP*CP*GP*C)-3');              
*COMPND   3 CHAIN: A, B;                                                         
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES                                                       
*KEYWDS    ECORI RECOGNITION SITE                                                
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    J.M.ARAMINI, A.MUJEEB, M.W.GERMANN                                    
*REVDAT   2   22-DEC-99 1BWT    4       HEADER COMPND REMARK JRNL                
*REVDAT   2 2                   4       ATOM   SOURCE SEQRES                     
*REVDAT   1   06-JAN-99 1BWT    0                                                

# alphaT:  Final restraints for rEM in AMBER (4.1)
# (i.e., BB torsion restraints used in rMD omitted)

# good distance restraints from RANDMARDI (310)
# distance constraint number   1
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.630, r2 = 2.630, r3 = 2.720, r4 = 4.720,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   2
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.210, r2 = 2.210, r3 = 2.300, r4 = 4.300,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   3
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.430, r2 = 3.430, r3 = 4.250, r4 = 6.250,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   4
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 1.010, r2 = 3.010, r3 = 3.530, r4 = 5.530,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   5
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.700, r2 = 3.700, r3 = 4.500, r4 = 6.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   6
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.630, r2 = 2.630, r3 = 2.700, r4 = 4.700,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   7
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.500, r2 = 3.500, r3 = 3.760, r4 = 5.760,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   8
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.400, r2 = 3.400, r3 = 3.580, r4 = 5.580,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   9
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.130, r2 = 3.130, r3 = 3.240, r4 = 5.240,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  10
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.800, r2 = 3.800, r3 = 3.990, r4 = 5.990,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  11
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 1.480, r2 = 3.480, r3 = 4.140, r4 = 6.140,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  12
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.170, r2 = 2.170, r3 = 2.220, r4 = 4.220,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  13
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.380, r2 = 2.380, r3 = 2.440, r4 = 4.440,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  14
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.350, r2 = 2.350, r3 = 2.380, r4 = 4.380,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  15
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.310, r2 = 3.310, r3 = 4.160, r4 = 6.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  16
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.930, r2 = 2.930, r3 = 3.100, r4 = 5.100,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  17
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.990, r2 = 3.990, r3 = 4.130, r4 = 6.130,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  18
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.400, r2 = 4.400, r3 = 4.620, r4 = 6.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  19
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.350, r2 = 4.350, r3 = 4.520, r4 = 6.520,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  22
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.030, r2 = 4.030, r3 = 4.440, r4 = 6.440,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  23
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.880, r2 = 3.880, r3 = 4.520, r4 = 6.520,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  24
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.650, r2 = 2.650, r3 = 2.950, r4 = 4.950,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  25
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.310, r2 = 2.310, r3 = 2.390, r4 = 4.390,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  26
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.210, r2 = 2.210, r3 = 2.360, r4 = 4.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  27
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.260, r2 = 2.260, r3 = 2.340, r4 = 4.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  28
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.560, r2 = 2.560, r3 = 2.860, r4 = 4.860,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  29
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.200, r2 = 3.200, r3 = 3.250, r4 = 5.250,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  30
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H8',
       r1 = 2.100, r2 = 4.100, r3 = 4.420, r4 = 6.420,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  31
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.030, r2 = 4.030, r3 = 4.370, r4 = 6.370,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  32
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.870, r2 = 2.870, r3 = 2.970, r4 = 4.970,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  33
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.740, r2 = 3.740, r3 = 4.150, r4 = 6.150,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  34
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.190, r2 = 4.190, r3 = 4.810, r4 = 6.810,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  35
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.870, r2 = 2.870, r3 = 3.460, r4 = 5.460,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  36
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.280, r2 = 2.280, r3 = 2.360, r4 = 4.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  37
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.300, r2 = 2.300, r3 = 2.340, r4 = 4.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  38
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.640, r2 = 2.640, r3 = 2.900, r4 = 4.900,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  39
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.670, r2 = 3.670, r3 = 4.200, r4 = 6.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  40
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.920, r2 = 3.920, r3 = 4.340, r4 = 6.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  41
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.050, r2 = 4.050, r3 = 4.610, r4 = 6.610,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  42
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.720, r2 = 2.720, r3 = 3.040, r4 = 5.040,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  43
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.280, r2 = 2.280, r3 = 2.360, r4 = 4.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  44
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.220, r2 = 2.220, r3 = 2.300, r4 = 4.300,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  45
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.340, r2 = 2.340, r3 = 2.390, r4 = 4.390,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  46
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.690, r2 = 2.690, r3 = 2.970, r4 = 4.970,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  47
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.400, r2 = 3.400, r3 = 3.550, r4 = 5.550,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  48
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.340, r2 = 4.340, r3 = 4.900, r4 = 6.900,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  49
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.400, r2 = 4.400, r3 = 5.010, r4 = 7.010,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  50
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.420, r2 = 2.420, r3 = 2.470, r4 = 4.470,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  51
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.590, r2 = 3.590, r3 = 3.840, r4 = 5.840,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  52
 &rst  iat = -1 , 138, ir6=1,
       igr1 = 176, 177, 178,
       r1 = 2.930, r2 = 4.930, r3 = 5.280, r4 = 7.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  53
 &rst  iat = -1 , 141,
       igr1 = 176, 177, 178,
       r1 = 1.700, r2 = 3.700, r3 = 3.740, r4 = 5.740,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  54
 &rst  iat = -1 , 154,
       igr1 = 176, 177, 178,
       r1 = 2.680, r2 = 4.680, r3 = 4.910, r4 = 6.910,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  55
 &rst  iat = -1 , 156,
       igr1 = 176, 177, 178,
       r1 = 1.300, r2 = 3.300, r3 = 3.420, r4 = 5.420,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  56
 &rst  iat = -1 , 157,
       igr1 = 176, 177, 178,
       r1 = 1.580, r2 = 3.580, r3 = 3.810, r4 = 5.810,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  57
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.830, r2 = 3.830, r3 = 4.240, r4 = 6.240,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  58
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.720, r2 = 3.720, r3 = 4.250, r4 = 6.250,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  59
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 1.250, r2 = 3.250, r3 = 3.970, r4 = 5.970,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  60
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.250, r2 = 2.250, r3 = 2.300, r4 = 4.300,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  61
 &rst  iat = 188, -1 ,
       igr2 = 176, 177, 178,
       r1 = 3.020, r2 = 5.020, r3 = 5.950, r4 = 7.950,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  62
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.320, r2 = 2.320, r3 = 2.410, r4 = 4.410,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  63
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.220, r2 = 2.220, r3 = 2.290, r4 = 4.290,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  64
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.820, r2 = 2.820, r3 = 3.220, r4 = 5.220,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  65
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H6',atnam(2)='H6',
       r1 = 2.110, r2 = 4.110, r3 = 5.120, r4 = 7.120,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  66
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.010, r2 = 3.010, r3 = 3.490, r4 = 5.490,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  67
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.570, r2 = 3.570, r3 = 4.100, r4 = 6.100,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  68
 &rst  iat = -1 , 170,
       igr1 = 208, 209, 210,
       r1 = 3.230, r2 = 5.230, r3 = 5.800, r4 = 7.800,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  69
 &rst  iat = -1 , 173,
       igr1 = 208, 209, 210,
       r1 = 1.710, r2 = 3.710, r3 = 3.790, r4 = 5.790,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  70
 &rst  iat = -1 , -1 ,
       igr1 = 208, 209, 210,
       igr2 = 176, 177, 178,
       r1 = 2.650, r2 = 4.650, r3 = 4.690, r4 = 6.690,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  71
 &rst  iat = -1 , 186,
       igr1 = 208, 209, 210,
       r1 = 2.210, r2 = 4.210, r3 = 4.410, r4 = 6.410,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  72
 &rst  iat = -1 , 188,
       igr1 = 208, 209, 210,
       r1 = 1.120, r2 = 3.120, r3 = 3.240, r4 = 5.240,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  73
 &rst  iat = -1 , 189,
       igr1 = 208, 209, 210,
       r1 = 1.470, r2 = 3.470, r3 = 3.800, r4 = 5.800,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  74
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.070, r2 = 4.070, r3 = 4.430, r4 = 6.430,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  75
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.570, r2 = 3.570, r3 = 4.160, r4 = 6.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  77
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 1.090, r2 = 3.090, r3 = 3.730, r4 = 5.730,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  78
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.110, r2 = 2.110, r3 = 2.160, r4 = 4.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  80
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.330, r2 = 2.330, r3 = 2.370, r4 = 4.370,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  81
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.260, r2 = 2.260, r3 = 2.340, r4 = 4.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  82
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.580, r2 = 2.580, r3 = 2.760, r4 = 4.760,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  83
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.650, r2 = 3.650, r3 = 3.860, r4 = 5.860,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  84
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.210, r2 = 4.210, r3 = 4.680, r4 = 6.680,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  85
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.540, r2 = 2.540, r3 = 2.570, r4 = 4.570,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  86
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.520, r2 = 3.520, r3 = 3.790, r4 = 5.790,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  87
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 2.720, r2 = 4.720, r3 = 5.030, r4 = 7.030,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  88
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H5',atnam(2)='H6',
       r1 = 1.540, r2 = 3.540, r3 = 3.640, r4 = 5.640,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  89
 &rst  iat = 239, -1 ,
       igr2 = 208, 209, 210,
       r1 = 2.450, r2 = 4.450, r3 = 4.570, r4 = 6.570,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  90
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.350, r2 = 3.350, r3 = 3.520, r4 = 5.520,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  91
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.300, r2 = 3.300, r3 = 3.370, r4 = 5.370,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  92
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.890, r2 = 3.890, r3 = 4.060, r4 = 6.060,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  93
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.550, r2 = 3.550, r3 = 3.900, r4 = 5.900,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  94
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 1.600, r2 = 3.600, r3 = 4.270, r4 = 6.270,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  95
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.160, r2 = 2.160, r3 = 2.210, r4 = 4.210,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  96
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 2.210, r2 = 4.210, r3 = 4.930, r4 = 6.930,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  97
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.360, r2 = 2.360, r3 = 2.420, r4 = 4.420,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  98
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.330, r2 = 2.330, r3 = 2.380, r4 = 4.380,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  99
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 1.090, r2 = 3.090, r3 = 3.470, r4 = 5.470,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 100
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.920, r2 = 3.920, r3 = 4.030, r4 = 6.030,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 101
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.110, r2 = 4.110, r3 = 4.320, r4 = 6.320,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 104
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.980, r2 = 3.980, r3 = 4.290, r4 = 6.290,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 105
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.180, r2 = 4.180, r3 = 4.590, r4 = 6.590,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 106
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.040, r2 = 4.040, r3 = 4.800, r4 = 6.800,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 107
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.820, r2 = 2.820, r3 = 3.270, r4 = 5.270,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 108
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.290, r2 = 2.290, r3 = 2.360, r4 = 4.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 109
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.320, r2 = 2.320, r3 = 2.430, r4 = 4.430,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 110
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.370, r2 = 2.370, r3 = 2.460, r4 = 4.460,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 111
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.560, r2 = 2.560, r3 = 2.810, r4 = 4.810,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 112
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.310, r2 = 3.310, r3 = 3.360, r4 = 5.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 113
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.710, r2 = 4.710, r3 = 5.190, r4 = 7.190,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 114
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.440, r2 = 3.440, r3 = 3.910, r4 = 5.910,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 115
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.690, r2 = 2.690, r3 = 2.740, r4 = 4.740,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 116
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.460, r2 = 3.460, r3 = 3.510, r4 = 5.510,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 117
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 2.220, r2 = 4.220, r3 = 4.510, r4 = 6.510,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 118
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 1.720, r2 = 3.720, r3 = 3.870, r4 = 5.870,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 119
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.600, r2 = 3.600, r3 = 3.830, r4 = 5.830,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 120
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.050, r2 = 3.050, r3 = 3.110, r4 = 5.110,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 121
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.630, r2 = 2.630, r3 = 2.710, r4 = 4.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 122
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.220, r2 = 2.220, r3 = 2.310, r4 = 4.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 123
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.540, r2 = 3.540, r3 = 4.230, r4 = 6.230,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 124
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.990, r2 = 2.990, r3 = 3.640, r4 = 5.640,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 125
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.700, r2 = 3.700, r3 = 4.440, r4 = 6.440,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 126
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.640, r2 = 2.640, r3 = 2.700, r4 = 4.700,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 127
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.490, r2 = 3.490, r3 = 3.700, r4 = 5.700,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 128
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.410, r2 = 3.410, r3 = 3.570, r4 = 5.570,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 129
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.150, r2 = 3.150, r3 = 3.240, r4 = 5.240,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 130
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.780, r2 = 3.780, r3 = 3.980, r4 = 5.980,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 131
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 1.480, r2 = 3.480, r3 = 4.010, r4 = 6.010,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 132
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.160, r2 = 2.160, r3 = 2.220, r4 = 4.220,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 133
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.370, r2 = 2.370, r3 = 2.430, r4 = 4.430,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 134
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.350, r2 = 2.350, r3 = 2.390, r4 = 4.390,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 135
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.350, r2 = 3.350, r3 = 4.200, r4 = 6.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 136
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.940, r2 = 2.940, r3 = 3.160, r4 = 5.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 137
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.980, r2 = 3.980, r3 = 4.100, r4 = 6.100,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 138
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.310, r2 = 4.310, r3 = 4.720, r4 = 6.720,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 139
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.370, r2 = 4.370, r3 = 4.570, r4 = 6.570,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 142
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.010, r2 = 4.010, r3 = 4.460, r4 = 6.460,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 143
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.870, r2 = 3.870, r3 = 4.590, r4 = 6.590,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 144
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.700, r2 = 2.700, r3 = 3.000, r4 = 5.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 145
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.310, r2 = 2.310, r3 = 2.390, r4 = 4.390,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 146
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.220, r2 = 2.220, r3 = 2.360, r4 = 4.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 147
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.260, r2 = 2.260, r3 = 2.340, r4 = 4.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 148
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.570, r2 = 2.570, r3 = 2.840, r4 = 4.840,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 149
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.210, r2 = 3.210, r3 = 3.260, r4 = 5.260,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 150
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H8',atnam(2)='H8',
       r1 = 2.150, r2 = 4.150, r3 = 4.350, r4 = 6.350,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 151
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.030, r2 = 4.030, r3 = 4.320, r4 = 6.320,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 152
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.880, r2 = 2.880, r3 = 2.980, r4 = 4.980,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 153
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.660, r2 = 3.660, r3 = 4.170, r4 = 6.170,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 154
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.050, r2 = 4.050, r3 = 4.470, r4 = 6.470,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 155
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.920, r2 = 2.920, r3 = 3.370, r4 = 5.370,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 156
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.280, r2 = 2.280, r3 = 2.350, r4 = 4.350,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 157
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.300, r2 = 2.300, r3 = 2.340, r4 = 4.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 158
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.630, r2 = 2.630, r3 = 2.860, r4 = 4.860,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 159
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.690, r2 = 3.690, r3 = 4.120, r4 = 6.120,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 160
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.940, r2 = 3.940, r3 = 4.340, r4 = 6.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 161
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.390, r2 = 4.390, r3 = 5.030, r4 = 7.030,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 162
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.720, r2 = 2.720, r3 = 2.980, r4 = 4.980,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 163
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.280, r2 = 2.280, r3 = 2.360, r4 = 4.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 164
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.240, r2 = 2.240, r3 = 2.310, r4 = 4.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 165
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.350, r2 = 2.350, r3 = 2.400, r4 = 4.400,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 166
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.650, r2 = 2.650, r3 = 2.950, r4 = 4.950,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 167
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.400, r2 = 3.400, r3 = 3.530, r4 = 5.530,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 168
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.390, r2 = 4.390, r3 = 5.000, r4 = 7.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 169
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.130, r2 = 4.130, r3 = 4.740, r4 = 6.740,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 170
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.420, r2 = 2.420, r3 = 2.470, r4 = 4.470,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 171
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.580, r2 = 3.580, r3 = 3.840, r4 = 5.840,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 172
 &rst  iat = -1 , 454,
       igr1 = 492, 493, 494,
       r1 = 2.950, r2 = 4.950, r3 = 5.340, r4 = 7.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 173
 &rst  iat = -1 , 457,
       igr1 = 492, 493, 494,
       r1 = 1.590, r2 = 3.590, r3 = 3.640, r4 = 5.640,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 174
 &rst  iat = -1 , 470,
       igr1 = 492, 493, 494,
       r1 = 2.750, r2 = 4.750, r3 = 4.960, r4 = 6.960,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 175
 &rst  iat = -1 , 472,
       igr1 = 492, 493, 494,
       r1 = 1.490, r2 = 3.490, r3 = 3.600, r4 = 5.600,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 176
 &rst  iat = -1 , 473,
       igr1 = 492, 493, 494,
       r1 = 1.690, r2 = 3.690, r3 = 3.820, r4 = 5.820,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 177
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.860, r2 = 3.860, r3 = 4.270, r4 = 6.270,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 178
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.710, r2 = 3.710, r3 = 4.220, r4 = 6.220,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 179
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 1.240, r2 = 3.240, r3 = 4.020, r4 = 6.020,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 180
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.260, r2 = 2.260, r3 = 2.300, r4 = 4.300,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 181
 &rst  iat = 504, -1 ,
       igr2 = 492, 493, 494,
       r1 = 3.010, r2 = 5.010, r3 = 5.710, r4 = 7.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 182
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.340, r2 = 2.340, r3 = 2.400, r4 = 4.400,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 183
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.230, r2 = 2.230, r3 = 2.300, r4 = 4.300,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 184
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.820, r2 = 2.820, r3 = 3.160, r4 = 5.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 185
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H6',atnam(2)='H6',
       r1 = 2.200, r2 = 4.200, r3 = 4.970, r4 = 6.970,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 186
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.970, r2 = 2.970, r3 = 3.820, r4 = 5.820,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 187
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.580, r2 = 3.580, r3 = 4.040, r4 = 6.040,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 188
 &rst  iat = -1 , 486,
       igr1 = 524, 525, 526,
       r1 = 3.270, r2 = 5.270, r3 = 5.840, r4 = 7.840,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 189
 &rst  iat = -1 , 489,
       igr1 = 524, 525, 526,
       r1 = 1.710, r2 = 3.710, r3 = 3.780, r4 = 5.780,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 190
 &rst  iat = -1 , -1 ,
       igr1 = 524, 525, 526,
       igr2 = 492, 493, 494,
       r1 = 2.710, r2 = 4.710, r3 = 4.750, r4 = 6.750,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 191
 &rst  iat = -1 , 502,
       igr1 = 524, 525, 526,
       r1 = 2.190, r2 = 4.190, r3 = 4.340, r4 = 6.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 192
 &rst  iat = -1 , 504,
       igr1 = 524, 525, 526,
       r1 = 1.130, r2 = 3.130, r3 = 3.260, r4 = 5.260,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 193
 &rst  iat = -1 , 505,
       igr1 = 524, 525, 526,
       r1 = 1.460, r2 = 3.460, r3 = 3.750, r4 = 5.750,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 194
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.060, r2 = 4.060, r3 = 4.430, r4 = 6.430,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 195
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.590, r2 = 3.590, r3 = 4.320, r4 = 6.320,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 197
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 1.050, r2 = 3.050, r3 = 3.560, r4 = 5.560,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 198
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.110, r2 = 2.110, r3 = 2.150, r4 = 4.150,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 200
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.330, r2 = 2.330, r3 = 2.370, r4 = 4.370,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 201
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.260, r2 = 2.260, r3 = 2.340, r4 = 4.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 202
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.590, r2 = 2.590, r3 = 2.750, r4 = 4.750,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 203
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.650, r2 = 3.650, r3 = 3.830, r4 = 5.830,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 204
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.170, r2 = 4.170, r3 = 4.670, r4 = 6.670,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 205
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.540, r2 = 2.540, r3 = 2.580, r4 = 4.580,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 206
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.620, r2 = 3.620, r3 = 3.870, r4 = 5.870,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 207
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 2.700, r2 = 4.700, r3 = 5.070, r4 = 7.070,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 208
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H5',atnam(2)='H6',
       r1 = 1.540, r2 = 3.540, r3 = 3.640, r4 = 5.640,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 209
 &rst  iat = 555, -1 ,
       igr2 = 524, 525, 526,
       r1 = 2.440, r2 = 4.440, r3 = 4.560, r4 = 6.560,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 210
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.330, r2 = 3.330, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 211
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.300, r2 = 3.300, r3 = 3.380, r4 = 5.380,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 212
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.910, r2 = 3.910, r3 = 4.050, r4 = 6.050,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 213
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.510, r2 = 3.510, r3 = 3.790, r4 = 5.790,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 214
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 1.520, r2 = 3.520, r3 = 4.120, r4 = 6.120,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 215
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.190, r2 = 2.190, r3 = 2.240, r4 = 4.240,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 216
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 2.300, r2 = 4.300, r3 = 5.010, r4 = 7.010,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 217
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.400, r2 = 2.400, r3 = 2.450, r4 = 4.450,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 218
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.360, r2 = 2.360, r3 = 2.400, r4 = 4.400,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 219
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 1.050, r2 = 3.050, r3 = 3.340, r4 = 5.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 220
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.910, r2 = 3.910, r3 = 4.030, r4 = 6.030,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 221
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.100, r2 = 4.100, r3 = 4.260, r4 = 6.260,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 224
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.900, r2 = 3.900, r3 = 4.270, r4 = 6.270,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 225
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.240, r2 = 4.240, r3 = 4.700, r4 = 6.700,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 226
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.150, r2 = 4.150, r3 = 4.970, r4 = 6.970,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 227
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.850, r2 = 2.850, r3 = 3.440, r4 = 5.440,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 228
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.270, r2 = 2.270, r3 = 2.360, r4 = 4.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 229
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.300, r2 = 2.300, r3 = 2.410, r4 = 4.410,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 230
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.340, r2 = 2.340, r3 = 2.440, r4 = 4.440,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 231
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.570, r2 = 2.570, r3 = 2.820, r4 = 4.820,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 232
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.220, r2 = 3.220, r3 = 3.380, r4 = 5.380,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 233
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.440, r2 = 4.440, r3 = 5.300, r4 = 7.300,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 234
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.480, r2 = 3.480, r3 = 4.040, r4 = 6.040,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 235
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.590, r2 = 2.590, r3 = 2.660, r4 = 4.660,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 236
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.780, r2 = 3.780, r3 = 3.870, r4 = 5.870,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 237
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 2.230, r2 = 4.230, r3 = 4.500, r4 = 6.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 238
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 1.720, r2 = 3.720, r3 = 3.980, r4 = 5.980,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 239
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.620, r2 = 3.620, r3 = 3.870, r4 = 5.870,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 240
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.810, r2 = 3.810, r3 = 4.250, r4 = 6.250,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 241
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 2.010, r2 = 4.010, r3 = 4.380, r4 = 6.380,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 242
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.860, r2 = 3.860, r3 = 4.350, r4 = 6.350,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 243
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 0.900, r2 = 2.900, r3 = 3.470, r4 = 5.470,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 244
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 0.240, r2 = 2.240, r3 = 2.360, r4 = 4.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 245
 &rst  iat =  1,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.380, r2 = 3.380, r3 = 3.570, r4 = 5.570,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 246
 &rst  iat =  1,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H5',
       r1 = 2.040, r2 = 4.040, r3 = 4.300, r4 = 6.300,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 247
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.600, r2 = 2.600, r3 = 2.710, r4 = 4.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 248
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.890, r2 = 2.890, r3 = 2.940, r4 = 4.940,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 249
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.570, r2 = 3.570, r3 = 3.760, r4 = 5.760,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 250
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.050, r2 = 3.050, r3 = 3.100, r4 = 5.100,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 251
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.800, r2 = 4.800, r3 = 5.590, r4 = 7.590,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 252
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.600, r2 = 2.600, r3 = 2.680, r4 = 4.680,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 253
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.620, r2 = 3.620, r3 = 4.280, r4 = 6.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 254
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.730, r2 = 3.730, r3 = 4.200, r4 = 6.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 255
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.930, r2 = 2.930, r3 = 2.970, r4 = 4.970,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 256
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.830, r2 = 4.830, r3 = 5.280, r4 = 7.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 257
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.630, r2 = 2.630, r3 = 2.660, r4 = 4.660,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 258
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.560, r2 = 3.560, r3 = 3.730, r4 = 5.730,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 259
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.950, r2 = 2.950, r3 = 3.000, r4 = 5.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 260
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.730, r2 = 2.730, r3 = 2.770, r4 = 4.770,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 261
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.880, r2 = 3.880, r3 = 4.280, r4 = 6.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 263
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.870, r2 = 2.870, r3 = 2.940, r4 = 4.940,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 264
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 2.300, r2 = 4.300, r3 = 4.530, r4 = 6.530,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 265
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.830, r2 = 2.830, r3 = 2.940, r4 = 4.940,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 266
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.910, r2 = 2.910, r3 = 3.000, r4 = 5.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 267
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.700, r2 = 2.700, r3 = 2.780, r4 = 4.780,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 268
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.840, r2 = 2.840, r3 = 2.910, r4 = 4.910,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 269
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.270, r2 = 3.270, r3 = 3.370, r4 = 5.370,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 270
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.110, r2 = 3.110, r3 = 3.160, r4 = 5.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 271
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.940, r2 = 4.940, r3 = 5.670, r4 = 7.670,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 272
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.670, r2 = 2.670, r3 = 2.700, r4 = 4.700,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 273
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.760, r2 = 3.760, r3 = 4.230, r4 = 6.230,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 274
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.780, r2 = 3.780, r3 = 4.230, r4 = 6.230,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 275
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.020, r2 = 3.020, r3 = 3.100, r4 = 5.100,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 276
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.990, r2 = 3.990, r3 = 4.320, r4 = 6.320,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 277
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.800, r2 = 3.800, r3 = 4.310, r4 = 6.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 278
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 0.910, r2 = 2.910, r3 = 3.520, r4 = 5.520,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 279
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 0.240, r2 = 2.240, r3 = 2.370, r4 = 4.370,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 280
 &rst  iat = 11, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.350, r2 = 3.350, r3 = 3.580, r4 = 5.580,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 281
 &rst  iat = 11, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H5',
       r1 = 2.020, r2 = 4.020, r3 = 4.260, r4 = 6.260,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 282
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.600, r2 = 2.600, r3 = 2.710, r4 = 4.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 283
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.890, r2 = 2.890, r3 = 2.940, r4 = 4.940,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 284
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.570, r2 = 3.570, r3 = 3.780, r4 = 5.780,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 285
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.060, r2 = 3.060, r3 = 3.110, r4 = 5.110,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 286
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.880, r2 = 4.880, r3 = 5.660, r4 = 7.660,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 287
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.600, r2 = 2.600, r3 = 2.680, r4 = 4.680,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 288
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.830, r2 = 3.830, r3 = 4.340, r4 = 6.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 289
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.760, r2 = 3.760, r3 = 4.280, r4 = 6.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 290
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.920, r2 = 2.920, r3 = 2.970, r4 = 4.970,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 291
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.820, r2 = 4.820, r3 = 5.270, r4 = 7.270,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 292
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.630, r2 = 2.630, r3 = 2.660, r4 = 4.660,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 293
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.580, r2 = 3.580, r3 = 3.780, r4 = 5.780,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 294
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.950, r2 = 2.950, r3 = 3.000, r4 = 5.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 295
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.730, r2 = 2.730, r3 = 2.770, r4 = 4.770,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 296
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.830, r2 = 3.830, r3 = 4.260, r4 = 6.260,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 298
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.860, r2 = 2.860, r3 = 2.940, r4 = 4.940,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 299
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 2.300, r2 = 4.300, r3 = 4.510, r4 = 6.510,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 300
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.820, r2 = 2.820, r3 = 2.910, r4 = 4.910,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 301
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.900, r2 = 2.900, r3 = 2.990, r4 = 4.990,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 302
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.680, r2 = 2.680, r3 = 2.780, r4 = 4.780,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 303
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.850, r2 = 2.850, r3 = 2.920, r4 = 4.920,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 304
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.280, r2 = 3.280, r3 = 3.390, r4 = 5.390,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 305
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.100, r2 = 3.100, r3 = 3.160, r4 = 5.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 306
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.970, r2 = 4.970, r3 = 5.730, r4 = 7.730,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 307
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.670, r2 = 2.670, r3 = 2.710, r4 = 4.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 308
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.690, r2 = 3.690, r3 = 4.270, r4 = 6.270,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 309
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.810, r2 = 3.810, r3 = 4.270, r4 = 6.270,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 310
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.990, r2 = 2.990, r3 = 3.060, r4 = 5.060,
       rk2 =30.000, rk3 =30.000, &end

# bad distance restraints from RANDMARDI
# distance constraint number   1
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 2.600, r2 = 4.600, r3 = 5.330, r4 = 7.330,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   2
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 2.350, r2 = 4.350, r3 = 5.080, r4 = 7.080,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   3
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.390, r2 = 3.390, r3 = 4.080, r4 = 6.080,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   4
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.210, r2 = 3.210, r3 = 4.030, r4 = 6.030,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   5
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.430, r2 = 3.430, r3 = 4.200, r4 = 6.200,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   6
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.720, r2 = 3.720, r3 = 4.700, r4 = 6.700,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   7
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.330, r2 = 3.330, r3 = 4.080, r4 = 6.080,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   8
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.170, r2 = 3.170, r3 = 3.950, r4 = 5.950,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   9
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.780, r2 = 3.780, r3 = 4.330, r4 = 6.330,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  10
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.850, r2 = 3.850, r3 = 4.970, r4 = 6.970,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  11
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.570, r2 = 4.570, r3 = 5.580, r4 = 7.580,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  12
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.460, r2 = 4.460, r3 = 6.000, r4 = 8.000,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  13
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.530, r2 = 4.530, r3 = 5.620, r4 = 7.620,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  14
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.740, r2 = 4.740, r3 = 5.630, r4 = 7.630,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  15
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.980, r2 = 4.980, r3 = 6.040, r4 = 8.040,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  16
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.590, r2 = 4.590, r3 = 5.590, r4 = 7.590,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  17
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 2.360, r2 = 4.360, r3 = 5.300, r4 = 7.300,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  18
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.330, r2 = 4.330, r3 = 5.200, r4 = 7.200,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  19
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 2.110, r2 = 4.110, r3 = 4.980, r4 = 6.980,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  20
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.220, r2 = 4.220, r3 = 5.340, r4 = 7.340,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  21
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 2.200, r2 = 4.200, r3 = 4.970, r4 = 6.970,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  22
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.100, r2 = 3.100, r3 = 3.370, r4 = 5.370,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  23
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.480, r2 = 4.480, r3 = 5.500, r4 = 7.500,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  24
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.640, r2 = 4.640, r3 = 5.630, r4 = 7.630,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  25
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.730, r2 = 4.730, r3 = 5.660, r4 = 7.660,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  26
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.780, r2 = 4.780, r3 = 5.680, r4 = 7.680,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  27
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H5',atnam(2)='H3''',
       r1 = 3.400, r2 = 5.400, r3 = 6.200, r4 = 8.200,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  28
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H5',atnam(2)='H3''',
       r1 = 3.500, r2 = 5.500, r3 = 6.320, r4 = 8.320,
       rk2 =15.000, rk3 =15.000, &end
 distance constraint number  21
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 1.230, r2 = 3.230, r3 = 3.270, r4 = 5.270,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number 141
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 1.230, r2 = 3.230, r3 = 3.270, r4 = 5.270,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number 103
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 1.120, r2 = 3.120, r3 = 3.180, r4 = 5.180,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number 223
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 1.140, r2 = 3.140, r3 = 3.180, r4 = 5.180,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number 297
 &rst  iat = 451, -1 ,
       igr2 = 492, 493, 494,
       r1 = 3.780, r2 = 5.780, r3 = 7.00, r4 = 9.020,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number 262
 &rst  iat = 135, -1 ,
       igr2 = 176, 177, 178,
       r1 = 3.720, r2 = 5.720,  r3 = 7.080, r4 = 9.00,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  20
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.490, r2 = 3.490, r3 = 3.620, r4 = 5.620,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number 102
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.350, r2 = 3.350, r3 = 3.470, r4 = 5.470,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number 140
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.510, r2 = 3.510, r3 = 3.610, r4 = 5.610,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number 222
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.350, r2 = 3.350, r3 = 3.430, r4 = 5.430,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  76
 &rst  iat = 218, -1 ,
       igr2 = 208, 209, 210,
       r1 = 3.790, r2 = 5.790, r3 = 6.290, r4 = 8.290,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 196
 &rst  iat = 534, -1 ,
       igr2 = 524, 525, 526,
       r1 = 3.880, r2 = 5.880, r3 = 6.410, r4 = 8.410,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  79
 &rst  iat = 220, -1 ,
       igr2 = 208, 209, 210,
       r1 = 3.460, r2 = 5.460, r3 = 6.510, r4 = 8.510,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number 199
 &rst  iat = 536, -1 ,
       igr2 = 524, 525, 526,
       r1 = 3.700, r2 = 5.700, r3 = 6.720, r4 = 8.720,
       rk2 =15.000, rk3 =15.000, &end


# qualitative distance restraints (73)
# distance constraint number   1
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   2
 &rst  iat =  1,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   3
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   4
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   5
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   6
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   7
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   8
 &rst  iat =  6,  7, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   9
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.000, r2 = 2.000, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  10
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.000, r2 = 2.000, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  11
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.000, r2 = 2.000, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  12
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.000, r2 = 2.000, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  13
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  14
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  15
 &rst  iat =  7,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  16
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  17
 &rst  iat =  3,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  18
 &rst  iat =  4,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  19
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  20
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  21
 &rst  iat = 11, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  22
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  23
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  24
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  25
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  26
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  27
 &rst  iat = 16, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  28
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.000, r2 = 2.000, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  29
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.000, r2 = 2.000, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  30
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.000, r2 = 2.000, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  31
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.000, r2 = 2.000, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  32
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  33
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  34
 &rst  iat = 17, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  35
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  36
 &rst  iat = 13, 14, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  37
 &rst  iat = 14, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  38
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  39
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.000, r2 = 2.000, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  40
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.000, r2 = 2.000, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  41
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.000, r2 = 2.000, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  42
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.000, r2 = 2.000, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  43
 &rst  iat =  4,  5, iresid = 1, atnam(1)='H2',atnam(2)='H2',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  44
 &rst  iat = 14, 15, iresid = 1, atnam(1)='H2',atnam(2)='H2',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  53
 &rst  iat =  1, 19, iresid = 1, atnam(1)='H1',atnam(2)='H1',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  54
 &rst  iat = 19,  3, iresid = 1, atnam(1)='H1',atnam(2)='H1',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  55
 &rst  iat =  3, 17, iresid = 1, atnam(1)='H1',atnam(2)='H3',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  56
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H3',atnam(2)='H3',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  57
 &rst  iat = 16,  6, iresid = 1, atnam(1)='H3',atnam(2)='H3',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  58
 &rst  iat =  6,  7, iresid = 1, atnam(1)='H3',atnam(2)='H3',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  59
 &rst  iat =  7, 13, iresid = 1, atnam(1)='H3',atnam(2)='H1',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  60
 &rst  iat = 13,  9, iresid = 1, atnam(1)='H1',atnam(2)='H1',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  61
 &rst  iat =  9, 11, iresid = 1, atnam(1)='H1',atnam(2)='H1',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  62
 &rst  iat =  4, 17, iresid = 1, atnam(1)='H2',atnam(2)='H3',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  63
 &rst  iat = 14,  7, iresid = 1, atnam(1)='H2',atnam(2)='H3',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  64
 &rst  iat =  5, 16, iresid = 1, atnam(1)='H2',atnam(2)='H3',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  65
 &rst  iat = 15,  6, iresid = 1, atnam(1)='H2',atnam(2)='H3',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  66
 &rst  iat =  3,  4, iresid = 1, atnam(1)='H1',atnam(2)='H2',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  67
 &rst  iat = 13, 14, iresid = 1, atnam(1)='H1',atnam(2)='H2',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  68
 &rst  iat =  7, 15, iresid = 1, atnam(1)='H3',atnam(2)='H2',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  69
 &rst  iat = 17,  5, iresid = 1, atnam(1)='H3',atnam(2)='H2',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   1
 &rst  iat =  6, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H1''',
       r1 = 4.500, r2 = 5.000, r3 = 8.000, r4 = 8.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   2
 &rst  iat = 16,  7, iresid = 1, atnam(1)='H1''',atnam(2)='H1''',
       r1 = 4.500, r2 = 5.000, r3 = 8.000, r4 = 8.500,
       rk2 =30.000, rk3 =30.000, &end


# furanose ring nu angle restraints (based on pseudorotation data):

#       G1   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 1, 1, 1, 1, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -31, r2 =  -28, r3 =  -22, r4 =  -19,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G1   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 1, 1, 1, 1, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  28, r2 =  30, r3 =  34, r4 =  36,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G1   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 1, 1, 1, 1, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -33, r2 =  -29.5, r3 =  -22.5, r4 =  -19,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G1   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 1, 1, 1, 1, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  3, r2 =  7, r3 =  15, r4 =  19,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G1   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 1, 1, 1, 1, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  2, r2 =  5.5, r3 =  12.5, r4 =  16,
        rk2 =  60.0, rk3 =  60.0,                                  &end

#       C2   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 2, 2, 2, 2, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -31, r2 =  -27.5, r3 =  -20.5, r4 =  -17,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C2   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 2, 2, 2, 2, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  24, r2 =  26, r3 =  30, r4 =  32,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C2   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 2, 2, 2, 2, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -30, r2 =  -26, r3 =  -18, r4 =  -14,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C2   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 2, 2, 2, 2, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  -3, r2 =  2, r3 =  12, r4 =  17,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C2   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 2, 2, 2, 2, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  3, r2 =  7, r3 =  15, r4 =  19,
        rk2 =  60.0, rk3 =  60.0,                                  &end

#       G3   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 3, 3, 3, 3, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -32, r2 =  -28.5, r3 =  -21.5, r4 =  -18,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G3   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 3, 3, 3, 3, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  29, r2 =  31, r3 =  35, r4 =  37,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G3   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 3, 3, 3, 3, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -36, r2 =  -32.5, r3 =  -25.5, r4 =  -22,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G3   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 3, 3, 3, 3, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  4, r2 =  9, r3 =  19, r4 =  24,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G3   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 3, 3, 3, 3, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  -2, r2 =  2.5, r3 =  11.5, r4 =  16,
        rk2 =  60.0, rk3 =  60.0,                                  &end

#       A4   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 4, 4, 4, 4, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -32, r2 =  -28.5, r3 =  -21.5, r4 =  -18,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       A4   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 4, 4, 4, 4, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  28, r2 =  30.5, r3 =  35.5, r4 =  38,
        rk2 =  60.0, rk3 = 60.0,                                  &end
#       A4   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 4, 4, 4, 4, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -36, r2 =  -32, r3 =  -24, r4 =  -20,
        rk2 =  60.0, rk3 = 60.0,                                  &end
#       A4   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 4, 4, 4, 4, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  3, r2 =  8, r3 =  18, r4 =  23,
        rk2 = 60.0, rk3 = 60.0,                                  &end
#       A4   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 4, 4, 4, 4, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  -2, r2 =  2.5, r3 =  11.5, r4 =  16,
        rk2 = 60.0, rk3 = 60.0,                                  &end

#       A5   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 5, 5, 5, 5, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -31, r2 =  -28.5, r3 =  -23.5, r4 =  -21,
        rk2 = 60.0, rk3 =  60.0,                                  &end
#       A5   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 5, 5, 5, 5, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  28, r2 =  29.5, r3 =  32.5, r4 =  34,
        rk2 = 60.0, rk3 = 60.0,                                  &end
#       A5   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 5, 5, 5, 5, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -31, r2 =  -27.5, r3 =  -20.5, r4 =  -17,
        rk2 = 60.0, rk3 = 60.0,                                  &end
#       A5   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 5, 5, 5, 5, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  0, r2 =  4, r3 =  12, r4 =  16,
        rk2 = 60.0, rk3 = 60.0,                                  &end
#       A5   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 5, 5, 5, 5, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  4, r2 =  7.5, r3 =  14.5, r4 =  18,
        rk2 = 60.0, rk3 = 60.0,                                  &end

#       T6   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 6, 6, 6, 6, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -34, r2 =  -31.5, r3 =  -26.5, r4 =  -24,
        rk2 = 60.0, rk3 = 60.0,                                  &end
#       T6   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 6, 6, 6, 6, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  19, r2 =  22, r3 =  28, r4 =  31,
        rk2 = 60.0, rk3 =  60.0,                                  &end
#       T6   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 6, 6, 6, 6, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -22, r2 =  -17, r3 =  -7, r4 =  -2,
        rk2 = 60.0, rk3 = 60.0,                                  &end
#       T6   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 6, 6, 6, 6, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  -15, r2 =  -10, r3 =  0, r4 =  5,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       T6   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 6, 6, 6, 6, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  14, r2 = 17.5, r3 =  24.5, r4 =  28,
        rk2 =  60.0, rk3 =  60.0,                                  &end

#       T7   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 7, 7, 7, 7, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -36, r2 =  -33.5, r3 =  -28.5, r4 =  -26,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       T7   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 7, 7, 7, 7, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  24, r2 =  27, r3 =  33, r4 =  36,
        rk2 =  60.0, rk3 = 60.0,                                  &end
#       T7   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 7, 7, 7, 7, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -27, r2 =  -22, r3 =  -12, r4 =  -7,
        rk2 = 60.0, rk3 = 60.0,                                  &end
#       T7   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 7, 7, 7, 7, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  -14, r2 =  -8.5, r3 =  2.5, r4 =  8,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       T7   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 7, 7, 7, 7, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  14, r2 =  17.5, r3 =  24.5, r4 =  28,
        rk2 =  60.0, rk3 =  60.0,                                  &end

#       C8   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 8, 8, 8, 8, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -30, r2 =  -27, r3 =  -21, r4 =  -18,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C8   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 8, 8, 8, 8, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  24, r2 =  25, r3 =  27, r4 =  28,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C8   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 8, 8, 8, 8, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -24, r2 =  -20.5, r3 =  -13.5, r4 =  -10,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C8   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 8, 8, 8, 8, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 = -7, r2 =  -2.5, r3 =  6.5, r4 =  11,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C8   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 8, 8, 8, 8, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  6, r2 =  10, r3 =  18, r4 =  22,
        rk2 =  60.0, rk3 =  60.0,                                  &end

#       G9   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 9, 9, 9, 9, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -30, r2 =  -26.5, r3 =  -19.5, r4 =  -16,
        rk2 =  60.0, rk3 = 60.0,                                  &end
#       G9   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 9, 9, 9, 9, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  26, r2 =  28, r3 =  32, r4 =  34,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G9   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 9, 9, 9, 9, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -32, r2 =  -28.5, r3 =  -21.5, r4 =  -18,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G9   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 9, 9, 9, 9, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 = 2, r2 =  6.5, r3 =  15.5, r4 = 20,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G9   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 9, 9, 9, 9, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  0, r2 =  4, r3 =  12, r4 =  16,
        rk2 =  60.0, rk3 = 60.0,                                  &end

#       G11   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 11, 11, 11, 11, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -31, r2 =  -28, r3 =  -22, r4 =  -19,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G11   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 11, 11, 11, 11, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  28, r2 =  30, r3 =  34, r4 =  36,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G11   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 11, 11, 11, 11, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -33, r2 =  -29.5, r3 =  -22.5, r4 =  -19,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G11   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 11, 11, 11, 11, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  3, r2 =  7, r3 =  15, r4 =  19,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G11   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 11, 11, 11, 11, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  2, r2 =  5.5, r3 =  12.5, r4 =  16,
        rk2 =  60.0, rk3 =  60.0,                                  &end

#       C12   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 12, 12, 12, 12, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -31, r2 =  -27.5, r3 =  -20.5, r4 =  -17,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C12   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 12, 12, 12, 12, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  24, r2 =  26, r3 =  30, r4 =  32,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C12   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 12, 12, 12, 12, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -30, r2 =  -26, r3 =  -18, r4 =  -14,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C12   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 12, 12, 12, 12, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  -3, r2 =  2, r3 =  12, r4 =  17,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C12   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 12, 12, 12, 12, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  3, r2 =  7, r3 =  15, r4 =  19,
        rk2 =  60.0, rk3 =  60.0,                                  &end

#       G13   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 13, 13, 13, 13, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -32, r2 =  -28.5, r3 =  -21.5, r4 =  -18,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G13   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 13, 13, 13, 13, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  29, r2 =  31, r3 =  35, r4 =  37,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G13   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 13, 13, 13, 13, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -36, r2 =  -32.5, r3 =  -25.5, r4 =  -22,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G13   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 13, 13, 13, 13, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  4, r2 =  9, r3 =  19, r4 =  24,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G13   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 13, 13, 13, 13, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  -2, r2 =  2.5, r3 =  11.5, r4 =  16,
        rk2 =  60.0, rk3 =  60.0,                                  &end

#       A14   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 14, 14, 14, 14, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -32, r2 =  -28.5, r3 =  -21.5, r4 =  -18,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       A14   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 14, 14, 14, 14, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  28, r2 =  30.5, r3 =  35.5, r4 =  38,
        rk2 =  60.0, rk3 = 60.0,                                  &end

#       A14   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 14, 14, 14, 14, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -36, r2 =  -32, r3 =  -24, r4 =  -20,
        rk2 =  60.0, rk3 = 60.0,                                  &end
#       A14   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 14, 14, 14, 14, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  3, r2 =  8, r3 =  18, r4 =  23,
        rk2 = 60.0, rk3 = 60.0,                                  &end
#       A14   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 14, 14, 14, 14, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  -2, r2 =  2.5, r3 =  11.5, r4 =  16,
        rk2 = 60.0, rk3 = 60.0,                                  &end

#       A15   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 15, 15, 15, 15, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -31, r2 =  -28.5, r3 =  -23.5, r4 =  -21,
        rk2 = 60.0, rk3 =  60.0,                                  &end
#       A15   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 15, 15, 15, 15, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  28, r2 =  29.5, r3 =  32.5, r4 =  34,
        rk2 = 60.0, rk3 = 60.0,                                  &end
#       A15   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 15, 15, 15, 15, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -31, r2 =  -27.5, r3 =  -20.5, r4 =  -17,
        rk2 = 60.0, rk3 = 60.0,                                  &end
#       A15   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 15, 15, 15, 15, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  0, r2 =  4, r3 =  12, r4 =  16,
        rk2 = 60.0, rk3 = 60.0,                                  &end
#       A15   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 15, 15, 15, 15, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  4, r2 =  7.5, r3 =  14.5, r4 =  18,
        rk2 = 60.0, rk3 = 60.0,                                  &end

#       T16   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 16, 16, 16, 16, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -34, r2 =  -31.5, r3 =  -26.5, r4 =  -24,
        rk2 = 60.0, rk3 = 60.0,                                  &end
#       T16   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 16, 16, 16, 16, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  19, r2 =  22, r3 =  28, r4 =  31,
        rk2 = 60.0, rk3 =  60.0,                                  &end
#       T16   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 16, 16, 16, 16, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -22, r2 =  -17, r3 =  -7, r4 =  -2,
        rk2 = 60.0, rk3 = 60.0,                                  &end
#       T16   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 16, 16, 16, 16, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  -15, r2 =  -10, r3 =  0, r4 =  5,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       T16   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 16, 16, 16, 16, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  14, r2 = 17.5, r3 =  24.5, r4 =  28,
        rk2 =  60.0, rk3 =  60.0,                                  &end

#       T17   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 17, 17, 17, 17, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -36, r2 =  -33.5, r3 =  -28.5, r4 =  -26,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       T17   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 17, 17, 17, 17, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  24, r2 =  27, r3 =  33, r4 =  36,
        rk2 =  60.0, rk3 = 60.0,                                  &end
#       T17   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 17, 17, 17, 17, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -27, r2 =  -22, r3 =  -12, r4 =  -7,
        rk2 = 60.0, rk3 = 60.0,                                  &end
#       T17   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 17, 17, 17, 17, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  -14, r2 =  -8.5, r3 =  2.5, r4 =  8,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       T17   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 17, 17, 17, 17, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  14, r2 =  17.5, r3 =  24.5, r4 =  28,
        rk2 =  60.0, rk3 =  60.0,                                  &end

#       C18   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 18, 18, 18, 18, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -30, r2 =  -27, r3 =  -21, r4 =  -18,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C18   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 18, 18, 18, 18, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  24, r2 =  25, r3 =  27, r4 =  28,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C18   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 18, 18, 18, 18, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -24, r2 =  -20.5, r3 =  -13.5, r4 =  -10,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C18   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 18, 18, 18, 18, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 = -7, r2 =  -2.5, r3 =  6.5, r4 =  11,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       C18   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 18, 18, 18, 18, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  6, r2 =  10, r3 =  18, r4 =  22,
        rk2 =  60.0, rk3 =  60.0,                                  &end

#       G19   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 19, 19, 19, 19, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -30, r2 =  -26.5, r3 =  -19.5, r4 =  -16,
        rk2 =  60.0, rk3 = 60.0,                                  &end
#       G19   NU1     O4'-C1'-C2'-C3'
 &rst   iat = 19, 19, 19, 19, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  26, r2 =  28, r3 =  32, r4 =  34,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G19   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 19, 19, 19, 19, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =  -32, r2 =  -28.5, r3 =  -21.5, r4 =  -18,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G19   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 19, 19, 19, 19, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 = 2, r2 =  6.5, r3 =  15.5, r4 = 20,
        rk2 =  60.0, rk3 =  60.0,                                  &end
#       G19   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 19, 19, 19, 19, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  0, r2 =  4, r3 =  12, r4 =  16,
        rk2 =  60.0, rk3 = 60.0,                                  &end




# below are heavy atom W-C base pair restraints
# G-C base pairs: 1-20,19-2,3-18,13-8,9-12,11-10:
 &rst  iat =  1,  20, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  1,  20, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  1,  20, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  19,  2, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  19,  2, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  19,  2, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  3,  18, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  3,  18, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  3,  18, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  13,  8, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  13,  8, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  13,  8, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  9,  12, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  9,  12, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  9,  12, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  11,  10, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  11,  10, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  11,  10, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
# A-T base pairs: 4-17, 5-16, 14-7, 15-6:
 &rst  iat =  5,  16, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  5,  16, iresid = 1, atnam(1)='N6',atnam(2)='O4',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat = 15,  6, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat = 15,  6, iresid = 1, atnam(1)='N6',atnam(2)='O4',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
&rst  iat =  4,  17, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  4,  17, iresid = 1, atnam(1)='N6',atnam(2)='O4',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat = 14,  7, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat = 14,  7, iresid = 1, atnam(1)='N6',atnam(2)='O4',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end

# G-C and A-T base pair angle restraints
 &rst  iat =  1,  20, 20, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  1,  1, 20, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  1,  1, 20, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  19,  2, 2, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  19,  19, 2, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  19,  19, 2, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  3,  18, 18, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  3,  3, 18, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  3,  3, 18, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  13, 8, 8, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  13,  13, 8, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  13,  13, 8, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  9,  12, 12, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  9,  9, 12, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  9,  9, 12, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  11,  10, 10, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  11,  11, 10, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  11,  11, 10, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  4,  17, 17, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  4,  4, 17, iresid = 1, atnam(1)='N6',atnam(2)='H61',
       atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  5,  16, 16, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  5,  5, 16, iresid = 1, atnam(1)='N6',atnam(2)='H61',
       atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  15,  6, 6, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  15,  15, 6, iresid = 1, atnam(1)='N6',atnam(2)='H61',
       atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  14,  7, 7, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  14,  14, 7, iresid = 1, atnam(1)='N6',atnam(2)='H61',
       atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end



  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5*        G   1   4.921  -2.425 -19.646
    2   2H5*    G   1          2H5*        G   1   5.582  -3.871 -18.866
    3    H4*    G   1           H4*        G   1   6.818  -1.821 -18.255
    4    H3*    G   1           H3*        G   1   5.986  -3.775 -16.469
    5    H1*    G   1           H1*        G   1   6.112   0.000 -15.870
    6    H8     G   1           H8         G   1   2.265  -0.979 -16.069
    7    H1     G   1           H1         G   1   3.704   4.895 -13.866
    8   1H2     G   1          1H2         G   1   5.939   5.122 -13.739
    9   2H2     G   1          2H2         G   1   6.967   3.750 -14.234
   10   1H2*    G   1          1H2*        G   1   4.339  -2.428 -15.385
   11   2H2*    G   1          2H2*        G   1   5.708  -1.824 -14.423
   12    H5T    G   1           H5T        G   1   3.318  -2.376 -18.030
   13   1H5*    C   2          1H5*        C   2   8.805  -0.048 -15.281
   14   2H5*    C   2          2H5*        C   2  10.214  -0.829 -14.541
   15    H4*    C   2           H4*        C   2   9.966   1.388 -13.595
   16    H3*    C   2           H3*        C   2   9.930  -0.984 -11.913
   17    H1*    C   2           H1*        C   2   8.127   2.491 -11.486
   18   1H4     C   2          1H4         C   2   1.878   2.635 -11.282
   19   2H4     C   2          2H4         C   2   1.663   1.016 -11.969
   20    H5     C   2           H5         C   2   3.614  -0.454 -12.400
   21    H6     C   2           H6         C   2   6.093  -0.507 -12.311
   22   1H2*    C   2          1H2*        C   2   7.911  -0.593 -10.977
   23   2H2*    C   2          2H2*        C   2   8.809   0.774 -10.088
   24   1H5*    G   3          1H5*        G   3  10.922   3.175 -10.083
   25   2H5*    G   3          2H5*        G   3  12.244   3.028  -8.910
   26    H4*    G   3           H4*        G   3  10.633   4.495  -7.970
   27    H3*    G   3           H3*        G   3  11.309   2.208  -6.478
   28    H1*    G   3           H1*        G   3   7.938   3.762  -6.657
   29    H8     G   3           H8         G   3   7.439   0.104  -7.945
   30    H1     G   3           H1         G   3   2.176   3.735  -7.419
   31   1H2     G   3          1H2         G   3   2.755   5.742  -6.566
   32   2H2     G   3          2H2         G   3   4.484   6.126  -6.397
   33   1H2*    G   3          1H2*        G   3   9.340   1.113  -7.106
   34   2H2*    G   3          2H2*        G   3   8.987   1.823  -5.550
   35   1H5*    A   4          1H5*        A   4   9.199   6.021  -4.762
   36   2H5*    A   4          2H5*        A   4   9.932   6.379  -3.184
   37    H4*    A   4           H4*        A   4   7.583   7.118  -3.225
   38    H3*    A   4           H3*        A   4   8.668   5.522  -1.220
   39    H1*    A   4           H1*        A   4   5.073   5.399  -2.832
   40    H8     A   4           H8         A   4   7.202   2.290  -3.969
   41   1H6     A   4          1H6         A   4   1.497   0.098  -5.450
   42   2H6     A   4          2H6         A   4   3.217  -0.324  -5.456
   43    H2     A   4           H2         A   4   1.022   4.092  -3.823
   44   1H2*    A   4          1H2*        A   4   7.385   3.620  -1.850
   45   2H2*    A   4          2H2*        A   4   6.093   4.415  -0.881
   46   1H5*    A   5          1H5*        A   5   5.051   8.561  -0.645
   47   2H5*    A   5          2H5*        A   5   5.156   9.284   0.975
   48    H4*    A   5           H4*        A   5   2.781   9.120   0.111
   49    H3*    A   5           H3*        A   5   3.591   8.346   2.747
   50    H1*    A   5           H1*        A   5   1.030   6.517   0.388
   51    H8     A   5           H8         A   5   4.459   4.639   0.881
   52   1H6     A   5          1H6         A   5   1.565  -0.208  -1.653
   53   2H6     A   5          2H6         A   5   3.071   0.396  -0.938
   54    H2     A   5           H2         A   5  -1.338   3.102  -1.452
   55   1H2*    A   5          1H2*        A   5   3.298   6.097   2.373
   56   2H2*    A   5          2H2*        A   5   1.577   6.545   2.672
   57   1H5*    T   6          1H5*        T   6  -0.714   8.529   1.374
   58   2H5*    T   6          2H5*        T   6  -1.856   9.190   2.559
   59    H4*    T   6           H4*        T   6  -2.815   7.324   1.308
   60    H3*    T   6           H3*        T   6  -2.589   7.243   4.248
   61   1H2*    T   6          1H2*        T   6  -1.931   5.116   4.321
   62   2H2*    T   6          2H2*        T   6  -3.528   4.619   3.658
   63    H1*    T   6           H1*        T   6  -2.746   4.488   1.443
   64    H3     T   6           H3         T   6  -0.669   0.533   1.750
   65   1H5M    T   6          1H5M        T   6   3.235   2.960   3.316
   66   2H5M    T   6          2H5M        T   6   2.504   4.208   4.341
   67   3H5M    T   6          2H5M        T   6   2.489   2.499   4.835
   68    H6     T   6           H6         T   6   0.282   4.872   3.552
   69   1H5*    T   7          1H5*        T   7  -5.848   5.103   2.038
   70   2H5*    T   7          2H5*        T   7  -7.458   5.391   2.733
   71    H4*    T   7           H4*        T   7  -7.228   3.053   2.054
   72    H3*    T   7           H3*        T   7  -7.837   3.829   4.764
   73   1H2*    T   7          1H2*        T   7  -6.342   2.562   5.765
   74   2H2*    T   7          2H2*        T   7  -7.226   1.152   5.258
   75    H1*    T   7           H1*        T   7  -5.901   0.703   3.380
   76    H3     T   7           H3         T   7  -1.970  -0.943   4.599
   77   1H5M    T   7          1H5M        T   7  -2.316   4.112   6.760
   78   2H5M    T   7          2H5M        T   7  -1.636   2.798   7.743
   79   3H5M    T   7          3H5M        T   7  -0.744   3.401   6.353
   80    H6     T   7           H6         T   7  -4.193   3.209   5.604
   81   1H5*    C   8          1H5*        C   8  -8.927  -0.365   3.041
   82   2H5*    C   8          2H5*        C   8 -10.558  -0.857   3.541
   83    H4*    C   8           H4*        C   8  -9.085  -2.792   3.631
   84    H3*    C   8           H3*        C   8 -10.392  -1.840   6.060
   85    H1*    C   8           H1*        C   8  -6.939  -3.785   5.333
   86   1H4     C   8          1H4         C   8  -1.987  -1.313   8.243
   87   2H4     C   8          2H4         C   8  -2.788   0.212   8.661
   88    H5     C   8           H5         C   8  -5.143   0.602   8.035
   89    H6     C   8           H6         C   8  -7.097  -0.406   6.966
   90   1H2*    C   8          1H2*        C   8  -8.575  -2.058   7.404
   91   2H2*    C   8          2H2*        C   8  -8.551  -3.872   6.890
   92   1H5*    G   9          1H5*        G   9  -9.358  -6.384   5.271
   93   2H5*    G   9          2H5*        G   9 -10.791  -7.320   5.737
   94    H4*    G   9           H4*        G   9  -8.793  -8.584   6.295
   95    H3*    G   9           H3*        G   9 -10.809  -8.097   8.159
   96    H1*    G   9           H1*        G   9  -6.905  -8.044   8.839
   97    H8     G   9           H8         G   9  -8.514  -4.470   9.257
   98    H1     G   9           H1         G   9  -2.236  -5.018  10.583
   99   1H2     G   9          1H2         G   9  -1.609  -7.162  10.276
  100   2H2     G   9          2H2         G   9  -2.806  -8.332   9.675
  101   1H2*    G   9          1H2*        G   9  -9.531  -6.533   9.416
  102   2H2*    G   9          2H2*        G   9  -8.970  -8.012  10.192
  103   1H5*    C  10          1H5*        C  10  -7.139 -11.134   8.991
  104   2H5*    C  10          2H5*        C  10  -7.734 -12.488   9.969
  105    H4*    C  10           H4*        C  10  -5.453 -11.936  10.587
  106    H3*    C  10           H3*        C  10  -7.582 -11.365  12.632
  107    H1*    C  10           H1*        C  10  -4.072  -9.778  12.039
  108   1H4     C  10          1H4         C  10  -4.979  -3.835  13.528
  109   2H4     C  10          2H4         C  10  -6.689  -3.849  13.060
  110    H5     C  10           H5         C  10  -7.845  -5.982  12.587
  111    H6     C  10           H6         C  10  -7.412  -8.396  12.151
  112    H3T    C  10           H3T        C  10  -6.493 -13.166  13.598
  113   1H2*    C  10          1H2*        C  10  -6.163 -10.233  14.020
  114   2H2*    C  10          2H2*        C  10  -4.763 -11.249  13.576
  115   1H5*    G  11          1H5*        G  11   3.098  -1.615  19.915
  116   2H5*    G  11          2H5*        G  11   4.704  -1.270  19.252
  117    H4*    G  11           H4*        G  11   3.887  -3.516  18.626
  118    H3*    G  11           H3*        G  11   5.068  -1.711  16.884
  119    H1*    G  11           H1*        G  11   2.232  -4.116  16.113
  120    H8     G  11           H8         G  11   0.595  -0.503  16.084
  121    H1     G  11           H1         G  11  -2.953  -5.358  13.795
  122   1H2     G  11          1H2         G  11  -1.721  -7.243  13.785
  123   2H2     G  11          2H2         G  11  -0.039  -7.170  14.379
  124   1H2*    G  11          1H2*        G  11   3.079  -1.237  15.643
  125   2H2*    G  11          2H2*        G  11   3.519  -2.701  14.729
  126    H5T    G  11           H5T        G  11   2.214  -0.416  18.190
  127   1H5*    C  12          1H5*        C  12   3.942  -6.254  15.707
  128   2H5*    C  12          2H5*        C  12   5.490  -6.894  15.125
  129    H4*    C  12           H4*        C  12   3.691  -8.105  14.039
  130    H3*    C  12           H3*        C  12   5.680  -6.653  12.496
  131    H1*    C  12           H1*        C  12   1.894  -7.388  11.721
  132   1H4     C  12          1H4         C  12  -2.054  -2.565  11.228
  133   2H4     C  12          2H4         C  12  -0.949  -1.377  11.947
  134    H5     C  12           H5         C  12   1.395  -2.010  12.515
  135    H6     C  12           H6         C  12   2.938  -3.929  12.583
  136   1H2*    C  12          1H2*        C  12   4.221  -5.319  11.393
  137   2H2*    C  12          2H2*        C  12   3.788  -6.884  10.487
  138   1H5*    G  13          1H5*        G  13   3.147 -10.060  10.595
  139   2H5*    G  13          2H5*        G  13   4.156 -11.063   9.534
  140    H4*    G  13           H4*        G  13   2.092 -10.736   8.405
  141    H3*    G  13           H3*        G  13   4.430  -9.915   7.075
  142    H1*    G  13           H1*        G  13   1.156  -8.174   6.941
  143    H8     G  13           H8         G  13   3.609  -5.464   8.263
  144    H1     G  13           H1         G  13  -2.462  -3.612   7.401
  145   1H2     G  13          1H2         G  13  -3.635  -5.317   6.531
  146   2H2     G  13          2H2         G  13  -2.884  -6.926   6.459
  147   1H2*    G  13          1H2*        G  13   4.080  -7.633   7.636
  148   2H2*    G  13          2H2*        G  13   3.433  -7.823   6.034
  149   1H5*    A  14          1H5*        A  14   0.456 -10.964   5.128
  150   2H5*    A  14          2H5*        A  14   0.613 -11.754   3.547
  151    H4*    A  14           H4*        A  14  -1.457 -10.382   3.734
  152    H3*    A  14           H3*        A  14   0.303 -10.334   1.580
  153    H1*    A  14           H1*        A  14  -1.709  -7.407   3.209
  154    H8     A  14           H8         A  14   2.099  -6.894   4.234
  155   1H6     A  14          1H6         A  14   0.139  -1.102   5.433
  156   2H6     A  14          2H6         A  14   1.529  -2.191   5.462
  157    H2     A  14           H2         A  14  -3.259  -3.335   3.796
  158   1H2*    A  14          1H2*        A  14   1.012  -8.078   1.975
  159   2H2*    A  14          2H2*        A  14  -0.506  -7.663   1.173
  160   1H5*    A  15          1H5*        A  15  -4.202  -8.914   1.078
  161   2H5*    A  15          2H5*        A  15  -4.759  -9.517  -0.500
  162    H4*    A  15           H4*        A  15  -5.776  -7.323   0.005
  163    H3*    A  15           H3*        A  15  -4.344  -7.832  -2.476
  164    H1*    A  15           H1*        A  15  -4.493  -4.469  -0.227
  165    H8     A  15           H8         A  15  -0.962  -6.302  -0.346
  166   1H6     A  15          1H6         A  15   1.082  -0.937   1.972
  167   2H6     A  15          2H6         A  15   1.533  -2.559   1.420
  168    H2     A  15           H2         A  15  -3.248  -0.519   1.315
  169   1H2*    A  15          1H2*        A  15  -2.764  -6.266  -1.970
  170   2H2*    A  15          2H2*        A  15  -4.074  -5.129  -2.486
  171   1H5*    T  16          1H5*        T  16  -7.079  -4.455  -1.566
  172   2H5*    T  16          2H5*        T  16  -8.216  -4.026  -2.861
  173    H4*    T  16           H4*        T  16  -7.426  -2.043  -1.687
  174    H3*    T  16           H3*        T  16  -6.993  -2.403  -4.573
  175   1H2*    T  16          1H2*        T  16  -4.871  -1.694  -4.506
  176   2H2*    T  16          2H2*        T  16  -5.475  -0.058  -4.090
  177    H1*    T  16           H1*        T  16  -5.127  -0.371  -1.770
  178    H3     T  16           H3         T  16  -0.695   0.361  -1.709
  179   1H5M    T  16          1H5M        T  16  -1.427  -4.544  -4.084
  180   2H5M    T  16          2H5M        T  16   0.052  -3.585  -4.280
  181   3H5M    T  16          3H5M        T  16  -0.247  -4.405  -2.760
  182    H6     T  16           H6         T  16  -3.413  -3.193  -3.463
  183   1H5*    T  17          1H5*        T  17  -7.389   1.541  -2.611
  184   2H5*    T  17          2H5*        T  17  -8.478   2.683  -3.431
  185    H4*    T  17           H4*        T  17  -6.465   3.830  -2.626
  186    H3*    T  17           H3*        T  17  -7.260   3.803  -5.398
  187   1H2*    T  17          1H2*        T  17  -5.289   3.268  -6.252
  188   2H2*    T  17          2H2*        T  17  -4.672   4.806  -5.732
  189    H1*    T  17           H1*        T  17  -3.703   4.015  -3.765
  190    H3     T  17           H3         T  17  -0.008   1.755  -4.707
  191   1H5M    T  17          1H5M        T  17  -4.156  -1.077  -6.975
  192   2H5M    T  17          2H5M        T  17  -2.639  -0.874  -7.882
  193   3H5M    T  17          3H5M        T  17  -2.671  -1.866  -6.434
  194    H6     T  17           H6         T  17  -4.614   1.091  -5.939
  195   1H5*    C  18          1H5*        C  18  -4.589   7.200  -3.652
  196   2H5*    C  18          2H5*        C  18  -5.112   8.780  -4.271
  197    H4*    C  18           H4*        C  18  -2.692   8.730  -4.205
  198    H3*    C  18           H3*        C  18  -4.057   9.073  -6.766
  199    H1*    C  18           H1*        C  18  -0.516   7.502  -5.702
  200   1H4     C  18          1H4         C  18   0.705   1.931  -8.263
  201   2H4     C  18          2H4         C  18  -0.969   1.597  -8.735
  202    H5     C  18           H5         C  18  -2.756   3.245  -8.278
  203    H6     C  18           H6         C  18  -3.199   5.471  -7.369
  204   1H2*    C  18          1H2*        C  18  -2.712   7.631  -7.929
  205   2H2*    C  18          2H2*        C  18  -1.298   8.744  -7.397
  206   1H5*    G  19          1H5*        G  19   0.136  11.012  -5.797
  207   2H5*    G  19          2H5*        G  19   0.053  12.696  -6.352
  208    H4*    G  19           H4*        G  19   2.302  11.813  -6.715
  209    H3*    G  19           H3*        G  19   0.847  13.114  -8.705
  210    H1*    G  19           H1*        G  19   3.128   9.876  -9.159
  211    H8     G  19           H8         G  19  -0.669   9.002  -9.722
  212    H1     G  19           H1         G  19   3.641   4.286 -10.573
  213   1H2     G  19          1H2         G  19   5.712   5.126 -10.214
  214   2H2     G  19          2H2         G  19   5.864   6.830  -9.726
  215   1H2*    G  19          1H2*        G  19   0.409  11.094  -9.941
  216   2H2*    G  19          2H2*        G  19   1.999  11.476 -10.634
  217   1H5*    C  20          1H5*        C  20   5.289  11.553  -9.011
  218   2H5*    C  20          2H5*        C  20   6.313  12.800  -9.738
  219    H4*    C  20           H4*        C  20   7.184  10.574 -10.197
  220    H3*    C  20           H3*        C  20   6.719  12.484 -12.260
  221    H1*    C  20           H1*        C  20   6.496   8.700 -12.385
  222   1H4     C  20          1H4         C  20   1.256   5.518 -13.737
  223   2H4     C  20          2H4         C  20   0.179   6.882 -13.393
  224    H5     C  20           H5         C  20   1.081   9.133 -13.000
  225    H6     C  20           H6         C  20   3.147  10.364 -12.532
  226    H3T    C  20           H3T        C  20   8.494  11.318 -13.190
  227   1H2*    C  20          1H2*        C  20   5.049  11.233 -13.321
  228   2H2*    C  20          2H2*        C  20   6.460  10.422 -14.069