*HEADER    DNA                                     28-SEP-98   1BX5              
*TITLE     NMR SOLUTION STRUCTURE OF [D(GCGAAT-3'-3'-ALPHAT-5'-5'-CGC)           
*TITLE    2 2]                                                                   
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: DNA (5'-D(*GP*CP*GP*AP*AP*TP*(ATD)P*CP*GP*C)-3');          
*COMPND   3 CHAIN: A, B;                                                         
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MUTATION: YES;                                                       
*COMPND   6 OTHER_DETAILS: ALPHA ANOMERIC THYMIDINES AT POSITION 7 3'-           
*COMPND   7 3' PHOSPHODIESTER LINKAGE BETWEEN T6 AND ALPHAT7 5'-5'               
*COMPND   8 PHOSPHODIESTER LINKAGE BETWEEN ALPHAT7 AND C8                        
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES                                                       
*KEYWDS    ALPHA ANOMERIC, POLARITY REVERSALS                                    
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    J.M.ARAMINI, A.MUJEEB, M.W.GERMANN                                    
*REVDAT   2   22-DEC-99 1BX5    4       HEADER COMPND REMARK JRNL                
*REVDAT   2 2                   4       ATOM   SOURCE SEQRES                     
*REVDAT   1   06-JAN-99 1BX5    0                                                

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

# good distance restraitns from RANDMARDI.....341
# distance constraint number   1
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.090, r2 = 4.090, r3 = 4.490, r4 = 6.490,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   2
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.260, r2 = 2.260, r3 = 2.330, r4 = 4.330,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   3
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.280, r2 = 2.280, r3 = 2.330, r4 = 4.330,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   4
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.570, r2 = 3.570, r3 = 4.620, r4 = 6.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   5
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.700, r2 = 2.700, r3 = 2.810, r4 = 4.810,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   6
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.300, r2 = 4.300, r3 = 5.400, r4 = 7.400,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   7
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.350, r2 = 3.350, r3 = 3.830, r4 = 5.830,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   8
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.530, r2 = 2.530, r3 = 2.630, r4 = 4.630,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   9
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 1.620, r2 = 3.620, r3 = 3.710, r4 = 5.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  10
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.220, r2 = 3.220, r3 = 3.410, r4 = 5.410,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  11
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.000, r2 = 3.000, r3 = 3.160, r4 = 5.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  12
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H2''1',atnam(2)='H2''2',
       r1 = 0.940, r2 = 2.940, r3 = 3.330, r4 = 5.330,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  13
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.080, r2 = 2.080, r3 = 2.150, r4 = 4.150,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  14
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 1.890, r2 = 3.890, r3 = 4.590, r4 = 6.590,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  15
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.130, r2 = 4.130, r3 = 4.770, r4 = 6.770,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  16
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.050, r2 = 3.050, r3 = 3.170, r4 = 5.170,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  17
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.820, r2 = 2.820, r3 = 2.870, r4 = 4.870,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  18
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.680, r2 = 3.680, r3 = 4.070, r4 = 6.070,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  19
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.050, r2 = 4.050, r3 = 4.770, r4 = 6.770,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  20
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.710, r2 = 2.710, r3 = 2.820, r4 = 4.820,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  21
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.140, r2 = 2.140, r3 = 2.180, r4 = 4.180,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  22
 &rst  iat =  3,  3, 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  23
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.270, r2 = 2.270, r3 = 2.320, r4 = 4.320,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  24
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.110, r2 = 3.110, r3 = 3.580, r4 = 5.580,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  25
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.460, r2 = 2.460, r3 = 2.620, r4 = 4.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  26
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.890, r2 = 2.890, r3 = 2.950, r4 = 4.950,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  27
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.120, r2 = 4.120, r3 = 4.640, r4 = 6.640,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  28
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.490, r2 = 2.490, r3 = 2.530, r4 = 4.530,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  29
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.530, r2 = 3.530, r3 = 3.800, r4 = 5.800,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  30
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.480, r2 = 3.480, r3 = 3.720, r4 = 5.720,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  31
 &rst  iat =  4,  4, 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  32
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.530, r2 = 2.530, r3 = 2.700, r4 = 4.700,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  33
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.110, r2 = 3.110, r3 = 3.200, r4 = 5.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  34
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.140, r2 = 4.140, r3 = 4.780, r4 = 6.780,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  35
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.520, r2 = 3.520, r3 = 3.730, r4 = 5.730,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  36
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.640, r2 = 3.640, r3 = 4.020, r4 = 6.020,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  37
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.530, r2 = 3.530, r3 = 4.030, r4 = 6.030,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  38
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.910, r2 = 2.910, r3 = 3.280, r4 = 5.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  39
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.250, r2 = 2.250, r3 = 2.310, r4 = 4.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  40
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.230, r2 = 2.230, r3 = 2.300, r4 = 4.300,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  41
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.240, r2 = 2.240, r3 = 2.310, r4 = 4.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  42
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.540, r2 = 2.540, r3 = 2.710, r4 = 4.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  43
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.190, r2 = 3.190, r3 = 3.390, r4 = 5.390,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  44
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 1.940, r2 = 3.940, r3 = 4.480, r4 = 6.480,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  45
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.040, r2 = 3.040, r3 = 3.520, r4 = 5.520,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  46
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.360, r2 = 2.360, r3 = 2.470, r4 = 4.470,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  47
 &rst  iat = -1 , 138, ir6=1,
       igr1 = 176, 177, 178,
       r1 = 2.590, r2 = 4.590, r3 = 4.950, r4 = 6.950,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  48
 &rst  iat = -1 , 141,
       igr1 = 176, 177, 178,
       r1 = 1.410, r2 = 3.410, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  49
 &rst  iat = -1 , 154,
       igr1 = 176, 177, 178,
       r1 = 2.480, r2 = 4.480, r3 = 4.770, r4 = 6.770,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  50
 &rst  iat = -1 , 156,
       igr1 = 176, 177, 178,
       r1 = 1.290, r2 = 3.290, r3 = 3.430, r4 = 5.430,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  51
 &rst  iat = -1 , 157,
       igr1 = 176, 177, 178,
       r1 = 1.440, r2 = 3.440, r3 = 3.550, r4 = 5.550,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  52
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.550, r2 = 3.550, r3 = 4.010, r4 = 6.010,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  53
 &rst  iat = 186, -1 ,
       igr2 = 176, 177, 178,
       r1 = 3.450, r2 = 5.450, r3 = 6.130, r4 = 8.130,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  54
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H2''1',atnam(2)='H2''2',
       r1 = 1.080, r2 = 3.080, r3 = 3.650, r4 = 5.650,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  55
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.070, r2 = 2.070, r3 = 2.120, r4 = 4.120,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  56
 &rst  iat = 188, -1 ,
       igr2 = 176, 177, 178,
       r1 = 2.290, r2 = 4.290, r3 = 5.180, r4 = 7.180,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  57
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.290, r2 = 2.290, r3 = 2.340, r4 = 4.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  58
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.820, r2 = 2.820, r3 = 3.300, r4 = 5.300,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  59
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.530, r2 = 2.530, r3 = 2.640, r4 = 4.640,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  60
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H6',atnam(2)='H6',
       r1 = 1.900, r2 = 3.900, r3 = 5.070, r4 = 7.070,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  61
 &rst  iat = 205, -1 ,
       igr2 = 176, 177, 178,
       r1 = 3.570, r2 = 5.570, r3 = 6.360, r4 = 8.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  62
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.130, r2 = 4.130, r3 = 4.660, r4 = 6.660,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  63
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.340, r2 = 3.340, r3 = 3.910, r4 = 5.910,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  64
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.330, r2 = 2.330, r3 = 2.390, r4 = 4.390,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  65
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.310, r2 = 3.310, r3 = 3.520, r4 = 5.520,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  66
 &rst  iat = -1 , 173,
       igr1 = 208, 209, 210,
       r1 = 1.610, r2 = 3.610, r3 = 3.690, r4 = 5.690,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  67
 &rst  iat = -1 , -1 ,
       igr1 = 208, 209, 210,
       igr2 = 176, 177, 178,
       r1 = 2.640, r2 = 4.640, r3 = 4.730, r4 = 6.730,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  68
 &rst  iat = -1 , 186,
       igr1 = 208, 209, 210,
       r1 = 2.450, r2 = 4.450, r3 = 4.790, r4 = 6.790,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  69
 &rst  iat = -1 , 188,
       igr1 = 208, 209, 210,
       r1 = 1.210, r2 = 3.210, r3 = 3.360, r4 = 5.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  70
 &rst  iat = -1 , 189,
       igr1 = 208, 209, 210,
       r1 = 1.020, r2 = 3.020, r3 = 3.150, r4 = 5.150,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  71
 &rst  iat = -1 , 202,
       igr1 = 208, 209, 210,
       r1 = 3.990, r2 = 5.990, r3 = 6.810, r4 = 8.810,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  72
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.710, r2 = 3.710, r3 = 4.320, r4 = 6.320,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  73
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.900, r2 = 3.900, r3 = 4.270, r4 = 6.270,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  74
 &rst  iat = 218, -1 ,
       igr2 = 208, 209, 210,
       r1 = 3.540, r2 = 5.540, r3 = 6.280, r4 = 8.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  75
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.140, r2 = 2.140, r3 = 2.200, r4 = 4.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  76
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 1.440, r2 = 3.440, r3 = 4.070, r4 = 6.070,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  77
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.230, r2 = 2.230, r3 = 2.320, r4 = 4.320,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  78
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H2''2',
       r1 = 1.030, r2 = 3.030, r3 = 3.910, r4 = 5.910,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  79
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.600, r2 = 2.600, r3 = 2.890, r4 = 4.890,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  80
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.880, r2 = 2.880, r3 = 2.990, r4 = 4.990,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  81
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.570, r2 = 2.570, r3 = 2.770, r4 = 4.770,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  82
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.560, r2 = 2.560, r3 = 2.630, r4 = 4.630,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  83
 &rst  iat = 237, -1 ,
       igr2 = 208, 209, 210,
       r1 = 4.150, r2 = 6.150, r3 = 7.030, r4 = 9.030,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  84
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.950, r2 = 4.950, r3 = 5.850, r4 = 7.850,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  85
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 1.380, r2 = 3.380, r3 = 3.520, r4 = 5.520,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  86
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H5',atnam(2)='H6',
       r1 = 1.180, r2 = 3.180, r3 = 3.250, r4 = 5.250,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  87
 &rst  iat = 239, -1 ,
       igr2 = 208, 209, 210,
       r1 = 2.490, r2 = 4.490, r3 = 4.680, r4 = 6.680,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  88
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 1.120, r2 = 3.120, r3 = 3.350, r4 = 5.350,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  89
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.410, r2 = 2.410, r3 = 2.460, r4 = 4.460,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  90
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H5',
       r1 = 2.300, r2 = 4.300, r3 = 5.140, r4 = 7.140,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  91
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.270, r2 = 4.270, r3 = 5.020, r4 = 7.020,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  92
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H8',atnam(2)='H5',
       r1 = 3.120, r2 = 5.120, r3 = 5.620, r4 = 7.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  93
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.640, r2 = 2.640, r3 = 2.700, r4 = 4.700,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  94
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.780, r2 = 2.780, r3 = 2.860, r4 = 4.860,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  95
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.480, r2 = 3.480, r3 = 3.610, r4 = 5.610,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  96
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.510, r2 = 3.510, r3 = 3.710, r4 = 5.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  97
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.700, r2 = 3.700, r3 = 4.060, r4 = 6.060,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  98
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.140, r2 = 2.140, r3 = 2.210, r4 = 4.210,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  99
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.300, r2 = 2.300, r3 = 2.380, r4 = 4.380,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 100
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.660, r2 = 2.660, r3 = 3.010, r4 = 5.010,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 101
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.970, r2 = 2.970, r3 = 3.040, r4 = 5.040,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 102
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 1.950, r2 = 3.950, r3 = 4.400, r4 = 6.400,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 103
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.110, r2 = 4.110, r3 = 4.530, r4 = 6.530,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 104
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.290, r2 = 3.290, r3 = 3.930, r4 = 5.930,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 105
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.540, r2 = 2.540, r3 = 2.610, r4 = 4.610,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 106
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.280, r2 = 3.280, r3 = 3.330, r4 = 5.330,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 107
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 1.820, r2 = 3.820, r3 = 4.010, r4 = 6.010,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 108
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 1.260, r2 = 3.260, r3 = 3.350, r4 = 5.350,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 109
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.400, r2 = 3.400, r3 = 3.620, r4 = 5.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 110
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.300, r2 = 3.300, r3 = 3.510, r4 = 5.510,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 111
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.670, r2 = 3.670, r3 = 3.900, r4 = 5.900,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 112
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.900, r2 = 2.900, r3 = 2.950, r4 = 4.950,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 113
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.050, r2 = 4.050, r3 = 4.630, r4 = 6.630,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 114
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.240, r2 = 2.240, r3 = 2.310, r4 = 4.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 115
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.260, r2 = 2.260, r3 = 2.320, r4 = 4.320,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 116
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.710, r2 = 2.710, r3 = 2.840, r4 = 4.840,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 117
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.040, r2 = 4.040, r3 = 5.000, r4 = 7.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 118
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.390, r2 = 3.390, r3 = 3.980, r4 = 5.980,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 119
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.540, r2 = 2.540, r3 = 2.640, r4 = 4.640,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 120
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 1.620, r2 = 3.620, r3 = 3.710, r4 = 5.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 121
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.240, r2 = 3.240, r3 = 3.440, r4 = 5.440,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 122
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.990, r2 = 2.990, r3 = 3.120, r4 = 5.120,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 123
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H2''1',atnam(2)='H2''2',
       r1 = 0.900, r2 = 2.900, r3 = 3.450, r4 = 5.450,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 124
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.090, r2 = 2.090, r3 = 2.150, r4 = 4.150,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 125
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.120, r2 = 3.120, r3 = 3.630, r4 = 5.630,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 126
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.080, r2 = 4.080, r3 = 4.680, r4 = 6.680,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 127
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.050, r2 = 3.050, r3 = 3.180, r4 = 5.180,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 128
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.810, r2 = 2.810, r3 = 2.860, r4 = 4.860,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 129
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.010, r2 = 4.010, r3 = 4.630, r4 = 6.630,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 130
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.710, r2 = 2.710, r3 = 2.820, r4 = 4.820,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 131
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.140, r2 = 2.140, r3 = 2.180, r4 = 4.180,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 132
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.210, r2 = 2.210, r3 = 2.290, r4 = 4.290,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 133
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.280, r2 = 2.280, r3 = 2.320, r4 = 4.320,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 134
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.150, r2 = 3.150, r3 = 3.610, r4 = 5.610,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 135
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.490, r2 = 2.490, r3 = 2.650, r4 = 4.650,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 136
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.900, r2 = 2.900, r3 = 2.950, r4 = 4.950,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 137
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 1.970, r2 = 3.970, r3 = 4.490, r4 = 6.490,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 138
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.510, r2 = 2.510, r3 = 2.550, r4 = 4.550,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 139
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.510, r2 = 3.510, r3 = 3.690, r4 = 5.690,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 140
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.470, r2 = 3.470, r3 = 3.710, r4 = 5.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 141
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.220, r2 = 2.220, r3 = 2.290, r4 = 4.290,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 142
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.540, r2 = 2.540, r3 = 2.760, r4 = 4.760,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 143
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.120, r2 = 3.120, r3 = 3.200, r4 = 5.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 144
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.040, r2 = 4.040, r3 = 4.650, r4 = 6.650,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 145
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.480, r2 = 3.480, r3 = 3.770, r4 = 5.770,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 146
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.710, r2 = 3.710, r3 = 4.090, r4 = 6.090,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 147
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.510, r2 = 3.510, r3 = 4.020, r4 = 6.020,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 148
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.910, r2 = 2.910, r3 = 3.280, r4 = 5.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 149
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.250, r2 = 2.250, r3 = 2.310, r4 = 4.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 150
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.230, r2 = 2.230, r3 = 2.300, r4 = 4.300,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 151
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.240, r2 = 2.240, r3 = 2.310, r4 = 4.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 152
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.540, r2 = 2.540, r3 = 2.680, r4 = 4.680,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 153
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.190, r2 = 3.190, r3 = 3.470, r4 = 5.470,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 154
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 1.880, r2 = 3.880, r3 = 4.480, r4 = 6.480,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 155
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.030, r2 = 3.030, r3 = 3.620, r4 = 5.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 156
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.360, r2 = 2.360, r3 = 2.490, r4 = 4.490,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 157
 &rst  iat = -1 , 454,
       igr1 = 492, 493, 494,
       r1 = 2.600, r2 = 4.600, r3 = 5.040, r4 = 7.040,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 158
 &rst  iat = -1 , 457,
       igr1 = 492, 493, 494,
       r1 = 1.420, r2 = 3.420, r3 = 3.520, r4 = 5.520,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 159
 &rst  iat = -1 , 470,
       igr1 = 492, 493, 494,
       r1 = 2.450, r2 = 4.450, r3 = 4.740, r4 = 6.740,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 160
 &rst  iat = -1 , 472,
       igr1 = 492, 493, 494,
       r1 = 1.280, r2 = 3.280, r3 = 3.410, r4 = 5.410,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 161
 &rst  iat = -1 , 473,
       igr1 = 492, 493, 494,
       r1 = 1.420, r2 = 3.420, r3 = 3.540, r4 = 5.540,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 162
 &rst  iat = 16, 16, 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 163
 &rst  iat = 502, -1 ,
       igr2 = 492, 493, 494,
       r1 = 3.500, r2 = 5.500, r3 = 6.160, r4 = 8.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 164
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.080, r2 = 2.080, r3 = 2.130, r4 = 4.130,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 165
 &rst  iat = 504, -1 ,
       igr2 = 492, 493, 494,
       r1 = 2.170, r2 = 4.170, r3 = 4.640, r4 = 6.640,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 166
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.300, r2 = 2.300, r3 = 2.350, r4 = 4.350,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 167
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.740, r2 = 2.740, r3 = 3.060, r4 = 5.060,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 168
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.530, r2 = 2.530, r3 = 2.660, r4 = 4.660,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 169
 &rst  iat = 521, -1 ,
       igr2 = 492, 493, 494,
       r1 = 3.700, r2 = 5.700, r3 = 6.520, r4 = 8.520,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 170
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.060, r2 = 4.060, r3 = 4.540, r4 = 6.540,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 171
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.220, r2 = 3.220, r3 = 3.520, r4 = 5.520,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 172
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.370, r2 = 2.370, r3 = 2.420, r4 = 4.420,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 173
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.330, r2 = 3.330, r3 = 3.480, r4 = 5.480,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 174
 &rst  iat = -1 , 489,
       igr1 = 524, 525, 526,
       r1 = 1.630, r2 = 3.630, r3 = 3.710, r4 = 5.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 175
 &rst  iat = -1 , -1 ,
       igr1 = 524, 525, 526,
       igr2 = 492, 493, 494,
       r1 = 2.580, r2 = 4.580, r3 = 4.710, r4 = 6.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 176
 &rst  iat = -1 , 502,
       igr1 = 524, 525, 526,
       r1 = 2.430, r2 = 4.430, r3 = 4.730, r4 = 6.730,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 177
 &rst  iat = -1 , 504,
       igr1 = 524, 525, 526,
       r1 = 1.300, r2 = 3.300, r3 = 3.430, r4 = 5.430,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 178
 &rst  iat = -1 , 505,
       igr1 = 524, 525, 526,
       r1 = 1.030, r2 = 3.030, r3 = 3.160, r4 = 5.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 179
 &rst  iat = -1 , 518,
       igr1 = 524, 525, 526,
       r1 = 3.730, r2 = 5.730, r3 = 6.460, r4 = 8.460,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 180
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.720, r2 = 3.720, r3 = 4.250, r4 = 6.250,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 181
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.890, r2 = 3.890, r3 = 4.250, r4 = 6.250,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 182
 &rst  iat = 534, -1 ,
       igr2 = 524, 525, 526,
       r1 = 3.430, r2 = 5.430, r3 = 6.110, r4 = 8.110,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 183
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.150, r2 = 2.150, r3 = 2.200, r4 = 4.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 184
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 1.480, r2 = 3.480, r3 = 3.980, r4 = 5.980,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 185
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.230, r2 = 2.230, r3 = 2.330, r4 = 4.330,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 186
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H2''2',atnam(2)='H2''2',
       r1 = 1.170, r2 = 3.170, r3 = 3.750, r4 = 5.750,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 187
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.620, r2 = 2.620, r3 = 2.890, r4 = 4.890,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 188
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.890, r2 = 2.890, r3 = 3.000, r4 = 5.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 189
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.570, r2 = 2.570, r3 = 2.770, r4 = 4.770,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 190
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.560, r2 = 2.560, r3 = 2.620, r4 = 4.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 191
 &rst  iat = 553, -1 ,
       igr2 = 524, 525, 526,
       r1 = 4.170, r2 = 6.170, r3 = 7.100, r4 = 9.100,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 192
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 1.400, r2 = 3.400, r3 = 3.540, r4 = 5.540,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 193
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H5',atnam(2)='H6',
       r1 = 1.200, r2 = 3.200, r3 = 3.270, r4 = 5.270,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 194
 &rst  iat = 555, -1 ,
       igr2 = 524, 525, 526,
       r1 = 2.490, r2 = 4.490, r3 = 4.690, r4 = 6.690,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 195
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 1.100, r2 = 3.100, r3 = 3.530, r4 = 5.530,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 196
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.390, r2 = 2.390, r3 = 2.450, r4 = 4.450,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 197
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H2''2',atnam(2)='H5',
       r1 = 2.230, r2 = 4.230, r3 = 4.960, r4 = 6.960,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 198
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.380, r2 = 4.380, r3 = 4.870, r4 = 6.870,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 199
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H8',atnam(2)='H5',
       r1 = 3.150, r2 = 5.150, r3 = 5.680, r4 = 7.680,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 200
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.640, r2 = 2.640, r3 = 2.690, r4 = 4.690,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 201
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.780, r2 = 2.780, r3 = 2.850, r4 = 4.850,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 202
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.480, r2 = 3.480, r3 = 3.610, r4 = 5.610,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 203
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.540, r2 = 3.540, r3 = 3.710, r4 = 5.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 204
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.610, r2 = 3.610, r3 = 4.080, r4 = 6.080,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 205
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.130, r2 = 2.130, r3 = 2.210, r4 = 4.210,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 206
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.300, r2 = 2.300, r3 = 2.380, r4 = 4.380,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 207
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.630, r2 = 2.630, r3 = 2.970, r4 = 4.970,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 208
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.980, r2 = 2.980, r3 = 3.040, r4 = 5.040,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 209
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 1.930, r2 = 3.930, r3 = 4.490, r4 = 6.490,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 210
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.130, r2 = 4.130, r3 = 4.510, r4 = 6.510,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 211
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.290, r2 = 3.290, r3 = 3.890, r4 = 5.890,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 212
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.540, r2 = 2.540, r3 = 2.610, r4 = 4.610,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 213
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.280, r2 = 3.280, r3 = 3.340, r4 = 5.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 214
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 1.820, r2 = 3.820, r3 = 3.970, r4 = 5.970,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 215
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 1.270, r2 = 3.270, r3 = 3.350, r4 = 5.350,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 216
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.400, r2 = 3.400, r3 = 3.620, r4 = 5.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 217
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.290, r2 = 3.290, r3 = 3.510, r4 = 5.510,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 218
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.640, r2 = 3.640, r3 = 3.850, r4 = 5.850,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 219
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.910, r2 = 2.910, r3 = 2.960, r4 = 4.960,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 220
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.600, r2 = 3.600, r3 = 3.730, r4 = 5.730,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 221
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.600, r2 = 3.600, r3 = 3.910, r4 = 5.910,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 222
 &rst  iat =  1,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.070, r2 = 3.070, r3 = 3.160, r4 = 5.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 223
 &rst  iat =  1,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H5',
       r1 = 1.700, r2 = 3.700, r3 = 3.890, r4 = 5.890,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 224
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.330, r2 = 3.330, r3 = 3.550, r4 = 5.550,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 225
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 1.020, r2 = 3.020, r3 = 3.330, r4 = 5.330,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 226
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 0.260, r2 = 2.260, r3 = 2.310, r4 = 4.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 227
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.280, r2 = 3.280, r3 = 3.410, r4 = 5.410,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 228
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.470, r2 = 3.470, r3 = 3.670, r4 = 5.670,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 229
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1',
       r1 = 0.340, r2 = 2.340, r3 = 2.390, r4 = 4.390,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 230
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H2''2',
       r1 = 0.720, r2 = 2.720, r3 = 3.150, r4 = 5.150,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 231
 &rst  iat =  2,  3, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.770, r2 = 3.770, r3 = 3.880, r4 = 5.880,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 232
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.560, r2 = 3.560, r3 = 3.760, r4 = 5.760,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 233
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.890, r2 = 2.890, r3 = 2.950, r4 = 4.950,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 234
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.030, r2 = 4.030, r3 = 4.300, r4 = 6.300,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 235
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.450, r2 = 2.450, r3 = 2.490, r4 = 4.490,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 236
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.610, r2 = 3.610, r3 = 4.210, r4 = 6.210,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 237
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.710, r2 = 3.710, r3 = 4.250, r4 = 6.250,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 238
 &rst  iat =  3,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.340, r2 = 4.340, r3 = 4.960, r4 = 6.960,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 239
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.810, r2 = 2.810, r3 = 2.870, r4 = 4.870,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 240
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.230, r2 = 4.230, r3 = 4.760, r4 = 6.760,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 241
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.490, r2 = 2.490, r3 = 2.510, r4 = 4.510,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 242
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.360, r2 = 3.360, r3 = 3.550, r4 = 5.550,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 243
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.810, r2 = 2.810, r3 = 2.890, r4 = 4.890,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 244
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.580, r2 = 2.580, r3 = 2.620, r4 = 4.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 245
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.380, r2 = 3.380, r3 = 3.630, r4 = 5.630,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 246
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.300, r2 = 3.300, r3 = 3.600, r4 = 5.600,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 247
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.420, r2 = 3.420, r3 = 3.750, r4 = 5.750,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 248
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 0.230, r2 = 2.230, r3 = 2.290, r4 = 4.290,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 249
 &rst  iat =  6,  7, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.360, r2 = 3.360, r3 = 3.630, r4 = 5.630,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 250
 &rst  iat = 170, -1 ,
       igr2 = 208, 209, 210,
       r1 = 2.460, r2 = 4.460, r3 = 4.810, r4 = 6.810,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 251
 &rst  iat =  6,  7, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 0.530, r2 = 2.530, r3 = 2.580, r4 = 4.580,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 252
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H5''2',atnam(2)='H1''',
       r1 = 1.050, r2 = 3.050, r3 = 3.210, r4 = 5.210,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 253
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H5''2',atnam(2)='H6',
       r1 = 2.320, r2 = 4.320, r3 = 5.070, r4 = 7.070,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 254
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H5''2',atnam(2)='H3''',
       r1 = 0.640, r2 = 2.640, r3 = 2.730, r4 = 4.730,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 255
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H5''2',atnam(2)='H2''1',
       r1 = 0.860, r2 = 2.860, r3 = 3.120, r4 = 5.120,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 256
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H5''2',atnam(2)='H2''2',
       r1 = 1.720, r2 = 3.720, r3 = 4.430, r4 = 6.430,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 257
 &rst  iat =  7,  8, iresid = 1, atnam(1)='H5''2',atnam(2)='H6',
       r1 = 1.820, r2 = 3.820, r3 = 4.240, r4 = 6.240,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 258
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.640, r2 = 3.640, r3 = 3.850, r4 = 5.850,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 259
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 0.600, r2 = 2.600, r3 = 2.650, r4 = 4.650,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 260
 &rst  iat = 199, -1 ,
       igr2 = 208, 209, 210,
       r1 = 3.330, r2 = 5.330, r3 = 5.940, r4 = 7.940,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 261
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.440, r2 = 2.440, r3 = 2.520, r4 = 4.520,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 262
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.680, r2 = 3.680, r3 = 4.240, r4 = 6.240,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 263
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.730, r2 = 3.730, r3 = 4.170, r4 = 6.170,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 264
 &rst  iat =  7,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 1.770, r2 = 3.770, r3 = 3.890, r4 = 5.890,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 265
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H5''2',
       r1 = 0.540, r2 = 2.540, r3 = 2.650, r4 = 4.650,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 266
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H1''',atnam(2)='H1''',
       r1 = 1.330, r2 = 3.330, r3 = 3.460, r4 = 5.460,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 267
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.270, r2 = 3.270, r3 = 3.360, r4 = 5.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 268
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 0.240, r2 = 2.240, r3 = 2.290, r4 = 4.290,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 269
 &rst  iat =  8,  9, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.810, r2 = 3.810, r3 = 3.980, r4 = 5.980,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 270
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.350, r2 = 3.350, r3 = 3.550, r4 = 5.550,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 271
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.120, r2 = 3.120, r3 = 3.250, r4 = 5.250,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 272
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 2.110, r2 = 4.110, r3 = 4.460, r4 = 6.460,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 273
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.000, r2 = 3.000, r3 = 3.040, r4 = 5.040,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 274
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.280, r2 = 4.280, r3 = 4.650, r4 = 6.650,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 275
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.620, r2 = 2.620, r3 = 2.660, r4 = 4.660,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 276
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.550, r2 = 3.550, r3 = 4.090, r4 = 6.090,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 277
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.520, r2 = 3.520, r3 = 3.890, r4 = 5.890,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 278
 &rst  iat =  9, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 3.070, r2 = 5.070, r3 = 5.650, r4 = 7.650,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 279
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.800, r2 = 2.800, r3 = 2.860, r4 = 4.860,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 280
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.550, r2 = 3.550, r3 = 3.680, r4 = 5.680,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 281
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.550, r2 = 3.550, r3 = 3.820, r4 = 5.820,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 282
 &rst  iat = 11, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.060, r2 = 3.060, r3 = 3.150, r4 = 5.150,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 283
 &rst  iat = 11, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H5',
       r1 = 1.730, r2 = 3.730, r3 = 3.920, r4 = 5.920,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 284
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.330, r2 = 3.330, r3 = 3.620, r4 = 5.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 285
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 1.040, r2 = 3.040, r3 = 3.350, r4 = 5.350,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 286
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 0.260, r2 = 2.260, r3 = 2.310, r4 = 4.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 287
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.290, r2 = 3.290, r3 = 3.430, r4 = 5.430,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 288
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.430, r2 = 3.430, r3 = 3.640, r4 = 5.640,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 289
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1',
       r1 = 0.340, r2 = 2.340, r3 = 2.380, r4 = 4.380,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 290
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H2''2',
       r1 = 0.760, r2 = 2.760, r3 = 3.140, r4 = 5.140,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 291
 &rst  iat = 12, 13, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.770, r2 = 3.770, r3 = 3.920, r4 = 5.920,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 292
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.580, r2 = 3.580, r3 = 3.780, r4 = 5.780,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 293
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.900, r2 = 2.900, r3 = 2.960, r4 = 4.960,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 294
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.060, r2 = 4.060, r3 = 4.320, r4 = 6.320,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 295
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.450, r2 = 2.450, r3 = 2.500, r4 = 4.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 296
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.610, r2 = 3.610, r3 = 4.260, r4 = 6.260,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 297
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.670, r2 = 3.670, r3 = 4.230, r4 = 6.230,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 298
 &rst  iat = 13, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.470, r2 = 4.470, r3 = 4.990, r4 = 6.990,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 299
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.810, r2 = 2.810, r3 = 2.870, r4 = 4.870,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 300
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.270, r2 = 4.270, r3 = 4.640, r4 = 6.640,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 301
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.480, r2 = 2.480, r3 = 2.520, r4 = 4.520,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 302
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.380, r2 = 3.380, r3 = 3.580, r4 = 5.580,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 303
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.800, r2 = 2.800, r3 = 2.880, r4 = 4.880,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 304
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.580, r2 = 2.580, r3 = 2.630, r4 = 4.630,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 305
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.400, r2 = 3.400, r3 = 3.680, r4 = 5.680,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 306
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.260, r2 = 3.260, r3 = 3.560, r4 = 5.560,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 307
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.350, r2 = 3.350, r3 = 3.670, r4 = 5.670,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 308
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 0.240, r2 = 2.240, r3 = 2.310, r4 = 4.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 309
 &rst  iat = 16, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.370, r2 = 3.370, r3 = 3.570, r4 = 5.570,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 310
 &rst  iat = 486, -1 ,
       igr2 = 524, 525, 526,
       r1 = 2.420, r2 = 4.420, r3 = 4.790, r4 = 6.790,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 311
 &rst  iat = 16, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 0.530, r2 = 2.530, r3 = 2.590, r4 = 4.590,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 312
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H5''2',atnam(2)='H1''',
       r1 = 1.080, r2 = 3.080, r3 = 3.200, r4 = 5.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 313
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H5''2',atnam(2)='H6',
       r1 = 2.320, r2 = 4.320, r3 = 4.990, r4 = 6.990,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 314
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H5''2',atnam(2)='H3''',
       r1 = 0.660, r2 = 2.660, r3 = 2.760, r4 = 4.760,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 315
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H5''2',atnam(2)='H2''1',
       r1 = 0.860, r2 = 2.860, r3 = 3.070, r4 = 5.070,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 316
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H5''2',atnam(2)='H2''2',
       r1 = 1.770, r2 = 3.770, r3 = 4.440, r4 = 6.440,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 317
 &rst  iat = 17, 18, iresid = 1, atnam(1)='H5''2',atnam(2)='H6',
       r1 = 1.820, r2 = 3.820, r3 = 4.180, r4 = 6.180,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 318
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.670, r2 = 3.670, r3 = 3.850, r4 = 5.850,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 319
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 0.620, r2 = 2.620, r3 = 2.670, r4 = 4.670,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 320
 &rst  iat = 515, -1 ,
       igr2 = 524, 525, 526,
       r1 = 3.210, r2 = 5.210, r3 = 5.740, r4 = 7.740,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 321
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.440, r2 = 2.440, r3 = 2.520, r4 = 4.520,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 322
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.720, r2 = 3.720, r3 = 4.330, r4 = 6.330,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 323
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.680, r2 = 3.680, r3 = 4.100, r4 = 6.100,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 324
 &rst  iat = 17, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 1.770, r2 = 3.770, r3 = 3.890, r4 = 5.890,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 325
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H5''2',
       r1 = 0.540, r2 = 2.540, r3 = 2.660, r4 = 4.660,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 326
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H1''',
       r1 = 1.370, r2 = 3.370, r3 = 3.490, r4 = 5.490,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 327
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.270, r2 = 3.270, r3 = 3.350, r4 = 5.350,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 328
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 0.240, r2 = 2.240, r3 = 2.280, r4 = 4.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 329
 &rst  iat = 18, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.800, r2 = 3.800, r3 = 3.960, r4 = 5.960,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 330
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.380, r2 = 3.380, r3 = 3.570, r4 = 5.570,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 331
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.100, r2 = 3.100, r3 = 3.310, r4 = 5.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 332
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.840, r2 = 3.840, r3 = 4.060, r4 = 6.060,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 333
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.000, r2 = 3.000, r3 = 3.040, r4 = 5.040,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 334
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.280, r2 = 4.280, r3 = 4.670, r4 = 6.670,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 335
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.620, r2 = 2.620, r3 = 2.650, r4 = 4.650,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 336
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.570, r2 = 3.570, r3 = 4.110, r4 = 6.110,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 337
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.540, r2 = 3.540, r3 = 3.820, r4 = 5.820,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 338
 &rst  iat = 19, 20, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 3.120, r2 = 5.120, r3 = 5.740, r4 = 7.740,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 339
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.790, r2 = 2.790, r3 = 2.850, r4 = 4.850,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 340
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H5''1',atnam(2)='H4''',
       r1 = 0.480, r2 = 2.480, r3 = 2.590, r4 = 4.590,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 341
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H5''1',atnam(2)='H4''',
       r1 = 0.490, r2 = 2.490, r3 = 2.630, r4 = 4.630,
       rk2 =30.000, rk3 =30.000, &end

# bad distance restraints from RANDMARDI.....33
# distance constraint number   1
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 1.130, r2 = 3.130, r3 = 3.290, r4 = 5.290,
       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 = 1.880, r2 = 3.880, r3 = 4.470, r4 = 6.470,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   3
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 1.160, r2 = 3.160, r3 = 3.320, r4 = 5.320,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.170, r2 = 3.170, r3 = 3.650, r4 = 5.650,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   5
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.120, r2 = 3.120, r3 = 3.930, r4 = 5.930,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   6
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.700, r2 = 3.700, r3 = 4.340, r4 = 6.340,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   7
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.380, r2 = 3.380, r3 = 4.300, r4 = 6.300,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   8
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.880, r2 = 3.880, r3 = 4.920, r4 = 6.920,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number   9
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.240, r2 = 3.240, r3 = 3.820, r4 = 5.820,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  10
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.820, r2 = 3.820, r3 = 4.630, r4 = 6.630,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  11
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.320, r2 = 3.320, r3 = 4.100, r4 = 6.100,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  12
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.060, r2 = 4.060, r3 = 5.050, r4 = 7.050,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  13
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.660, r2 = 3.660, r3 = 4.010, r4 = 6.010,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  14
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.920, r2 = 3.920, r3 = 4.890, r4 = 6.890,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  15
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.200, r2 = 3.200, r3 = 4.030, r4 = 6.030,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  16
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.140, r2 = 3.140, r3 = 3.810, r4 = 5.810,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  17
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 2.790, r2 = 4.790, r3 = 5.390, r4 = 7.390,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  18
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H2''2',
       r1 = 1.170, r2 = 3.170, r3 = 3.840, r4 = 5.840,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  19
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 2.560, r2 = 4.560, r3 = 5.300, r4 = 7.300,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  20
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 2.310, r2 = 4.310, r3 = 5.160, r4 = 7.160,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  21
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H6',atnam(2)='H6',
       r1 = 2.060, r2 = 4.060, r3 = 5.080, r4 = 7.080,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  22
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 2.390, r2 = 4.390, r3 = 5.110, r4 = 7.110,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  23
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H5',
       r1 = 1.530, r2 = 3.530, r3 = 5.140, r4 = 7.140,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  24
 &rst  iat = 189, -1 ,
       igr2 = 176, 177, 178,
       r1 = 3.510, r2 = 5.510, r3 = 7.370, r4 = 9.370,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  25
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H5',
       r1 = 1.650, r2 = 3.650, r3 = 5.180, r4 = 7.180,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  26
 &rst  iat = 505, -1 ,
       igr2 = 492, 493, 494,
       r1 = 3.070, r2 = 5.070, r3 = 6.690, r4 = 8.690,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  27
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 2.180, r2 = 4.180, r3 = 4.710, r4 = 6.710,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  28
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 2.090, r2 = 4.090, r3 = 4.670, r4 = 6.670,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  29
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 3.090, r2 = 5.090, r3 = 6.140, r4 = 8.140,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  30
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 3.090, r2 = 5.090, r3 = 6.140, r4 = 8.140,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  31
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 1.610, r2 = 3.610, r3 = 4.210, r4 = 6.210,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  32
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 1.570, r2 = 3.570, r3 = 4.030, r4 = 6.030,
       rk2 =15.000, rk3 =15.000, &end
# distance constraint number  33
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 3.350, r2 = 5.350, r3 = 6.240, r4 = 8.240,
       rk2 =15.000, rk3 =15.000, &end

# semi-qualitative.....26
# distance constraint number   1
 &rst  iat =  1,  1, 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   2
 &rst  iat =  1,  1, 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   3
 &rst  iat =  9,  9, 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   4
 &rst  iat =  9,  9, 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   5
 &rst  iat =  4,  4, 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   6
 &rst  iat =  4,  4, 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   7
 &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   8
 &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   9
 &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  10
 &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  11
 &rst  iat = 11, 11, 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  12
 &rst  iat = 11, 11, 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  13
 &rst  iat = 19, 19, 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  14
 &rst  iat = 19, 19, 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  15
 &rst  iat = 14, 14, 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  16
 &rst  iat = 14, 14, 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  17
 &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  18
 &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  19
 &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  20
 &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  21
 &rst  iat =  8,  8, 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  22
 &rst  iat =  8,  8, 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  23
 &rst  iat = 18, 18, 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  24
 &rst  iat = 18, 18, 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  25
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H5''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  26
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H5''1',atnam(2)='H3''',
       r1 = 0.000, r2 = 2.000, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end

# qualitative distance restraints.....46
# 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 =  3,  3, iresid = 1, atnam(1)='H1''',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   4
 &rst  iat =  2,  3, iresid = 1, atnam(1)='H1''',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   5
 &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   6
 &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   7
 &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   8
 &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   9
 &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  10
 &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  11
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H8',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  12
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H8',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  13
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       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)='H5',
       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 = 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  16
 &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  17
 &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  18
 &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  19
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H1''',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, 13, iresid = 1, atnam(1)='H1''',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  21
 &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  22
 &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  23
 &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  24
 &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  25
 &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  26
 &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  27
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H8',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  28
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H8',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  29
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  30
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''2',atnam(2)='H5',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  31
 &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  32
 &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  33
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       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 =  5,  4, 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  35
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       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 =  7,  8, 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  37
 &rst  iat =  8, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       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 =  8,  8, 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  39
 &rst  iat =  8,  9, iresid = 1, atnam(1)='H3''',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  40
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  41
 &rst  iat = 15, 14, 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  42
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  43
 &rst  iat = 17, 18, 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  44
 &rst  iat = 18,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  45
 &rst  iat = 18, 18, 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  46
 &rst  iat = 18, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 6.000, r4 = 8.000,
       rk2 =30.000, rk3 =30.000, &end



# furanose ring nu angle restraints (based on pseudorotation data).....90:

#       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 =  -33, r2 =  -29.5, r3 =  -22.5, 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 =  -35, r2 =  -30.5, r3 =  -21.5, r4 =  -17,
        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 =  -2, r2 =  3.5, r3 =  14.5, r4 =  20,
        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 =  1.0, r2 =  5.5, r3 =  14.5, r4 =  19,
        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 =  -30, r2 =  -27.5, r3 =  -22.5, r4 =  -20,
        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 =  25, r2 =  26, r3 =  28, r4 =  29,
        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 =  -35, r2 =  -31.5, r3 =  -24.5, r4 =  -21,
        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 =  -6, r2 =  -1.5, r3 =  7.5, r4 =  12,
        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 =  6, r2 =  10, r3 =  18, r4 =  22,
        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 =  -35, r2 =  -32, r3 =  -26, r4 =  -23,
        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 =  31, r2 =  32.5, r3 =  35.5, 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 =  -34, r2 =  -30, r3 =  -22, r4 =  -18,
        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 =  -2, r2 =  3, r3 =  13, r4 =  18,
        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 =  5, r2 =  9, r3 =  17, r4 =  21,
        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 =  -33, r2 =  -29.5, r3 =  -22.5, r4 =  -19,
        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 =  29, r2 =  31, r3 =  35, r4 =  37,
        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 =  -35, r2 =  -31, r3 =  -23, r4 =  -19,
        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 =  1, r2 =  6, r3 =  16, r4 =  21,
        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 =  6, r3 =  14, r4 =  18,
        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 =  -33, r2 =  -29.5, r3 =  -22.5, r4 =  -19,
        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 =  29, r2 =  31, r3 =  35, r4 =  37,
        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 =  -35, r2 =  -31, r3 =  -23, r4 =  -19,
        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 =  1, r2 =  6, r3 =  16, r4 =  21,
        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 =  2, r2 =  6, r3 =  14, 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 =  -33, r2 =  -29.5, r3 =  -22.5, r4 =  -19,
        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 =  27, r2 =  29.5, r3 =  34.5, r4 =  37,
        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 =  -35, r2 =  -30.5, r3 =  -21.5, r4 =  -17,
        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 =  -1, r2 =  4.5, r3 =  15.5, r4 =  21,
        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 =  1, r2 =  5.5, r3 =  14.5, r4 =  19,
        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 =  2, r2 =  5.5, r3 =  12.5, r4 =  16,
        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 =  -3, r2 =  2.5, r3 =  13.5, r4 =  19,
        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 =  -31, r2 =  -26, r3 =  -16, r4 =  -11,
        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 =  20, r2 =  23.5, r3 =  30.5, r4 =  34,
        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 =  -30, r2 =  -26, r3 =  -18, r4 =  -14,
        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 =  -24, r2 =  -19.5, r3 =  -10.5, r4 =  -6,
        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 =  4, r2 =  5.5, r3 =  8.5, r4 =  10,
        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 =  -8, r2 =  -2.5, r3 =  8.5, r4 =  14,
        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 = -27, r2 =  -19.5, r3 =  -4.5, r4 =  3,
        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 =  3, r2 =  9.5, r3 =  22.5, r4 =  29,
        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 =  -27, r3 =  -21, r4 =  -18,
        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 =  27.5, r3 =  30.5, r4 =  32,
        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 =  -30, r2 =  -26.5, r3 =  -19.5, r4 =  -16,
        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 = -1, r2 =  3.5, r3 =  12.5, r4 = 17,
        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 =  2, r2 =  6, r3 =  14, r4 =  18,
        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 =  -33, r2 =  -29.5, r3 =  -22.5, 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 =  -35, r2 =  -30.5, r3 =  -21.5, r4 =  -17,
        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 =  -2, r2 =  3.5, r3 =  14.5, r4 =  20,
        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 =  1.0, r2 =  5.5, r3 =  14.5, r4 =  19,
        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 =  -30, r2 =  -27.5, r3 =  -22.5, r4 =  -20,
        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 =  25, r2 =  26, r3 =  28, r4 =  29,
        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 =  -35, r2 =  -31.5, r3 =  -24.5, r4 =  -21,
        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 =  -6, r2 =  -1.5, r3 =  7.5, r4 =  12,
        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 =  6, r2 =  10, r3 =  18, r4 =  22,
        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 =  -35, r2 =  -32, r3 =  -26, r4 =  -23,
        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 =  31, r2 =  32.5, r3 =  35.5, 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 =  -34, r2 =  -30, r3 =  -22, r4 =  -18,
        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 =  -2, r2 =  3, r3 =  13, r4 =  18,
        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 =  5, r2 =  9, r3 =  17, r4 =  21,
        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 =  -33, r2 =  -29.5, r3 =  -22.5, r4 =  -19,
        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 =  29, r2 =  31, r3 =  35, r4 =  37,
        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 =  -35, r2 =  -31, r3 =  -23, r4 =  -19,
        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 =  1, r2 =  6, r3 =  16, r4 =  21,
        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 =  6, r3 =  14, r4 =  18,
        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 =  -33, r2 =  -29.5, r3 =  -22.5, r4 =  -19,
        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 =  29, r2 =  31, r3 =  35, r4 =  37,
        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 =  -35, r2 =  -31, r3 =  -23, r4 =  -19,
        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 =  1, r2 =  6, r3 =  16, r4 =  21,
        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 =  2, r2 =  6, r3 =  14, 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 =  -33, r2 =  -29.5, r3 =  -22.5, r4 =  -19,
        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 =  27, r2 =  29.5, r3 =  34.5, r4 =  37,
        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 =  -35, r2 =  -30.5, r3 =  -21.5, r4 =  -17,
        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 =  -1, r2 =  4.5, r3 =  15.5, r4 =  21,
        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 =  1, r2 =  5.5, r3 =  14.5, r4 =  19,
        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 =  2, r2 =  5.5, r3 =  12.5, r4 =  16,
        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 =  -3, r2 =  2.5, r3 =  13.5, r4 =  19,
        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 =  -31, r2 =  -26, r3 =  -16, r4 =  -11,
        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 =  20, r2 =  23.5, r3 =  30.5, r4 =  34,
        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 =  -30, r2 =  -26, r3 =  -18, r4 =  -14,
        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 =  -24, r2 =  -19.5, r3 =  -10.5, r4 =  -6,
        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 =  4, r2 =  5.5, r3 =  8.5, r4 =  10,
        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 =  -8, r2 =  -2.5, r3 =  8.5, r4 =  14,
        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 = -27, r2 =  -19.5, r3 =  -4.5, r4 =  3,
        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 =  3, r2 =  9.5, r3 =  22.5, r4 =  29,
        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 =  -27, r3 =  -21, r4 =  -18,
        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 =  27.5, r3 =  30.5, r4 =  32,
        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 =  -30, r2 =  -26.5, r3 =  -19.5, r4 =  -16,
        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 = -1, r2 =  3.5, r3 =  12.5, r4 = 17,
        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 =  2, r2 =  6, r3 =  14, r4 =  18,
        rk2 =  60.0, rk3 = 60.0,                                  &end


#  broad torsion restraint for gamma of T7 & 17 (trans).........2

# torsion angle constraint number    5 gamma
 &rst  iat =  7,  7,  7,  7, iresid = 1,
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 135, r2 = 150, r3 = 210, r4 = 225,
       rk2 = 10.0, rk3 = 10.0, &end
# torsion angle constraint number    5 gamma
 &rst  iat =  17,  17,  17,  17, iresid = 1,
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 135, r2 = 150, r3 = 210, r4 = 225,
       rk2 = 10.0, rk3 = 10.0, &end


# below are heavy atom W-C base pair restraints........52
# 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:
# 4-17 and 14-7: add 0.3 A to r3 and r4!!
 &rst  iat =  4,  17, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.72, r3 = 3.22, r4 = 3.72,
       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 = 3.35, r4 = 3.85,
       rk2 =25.00, rk3 =25.00, &end
 &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 = 14,  7, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.72, r3 = 3.22, r4 = 3.72,
       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 = 3.35, r4 = 3.85,
       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
# 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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &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 =5.00, rk3 =5.00, &end


  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5*        G   1   4.693  -3.061 -19.243
    2   2H5*    G   1          2H5*        G   1   5.042  -4.565 -18.373
    3    H4*    G   1           H4*        G   1   6.493  -2.666 -17.670
    4    H3*    G   1           H3*        G   1   5.103  -4.431 -15.901
    5    H1*    G   1           H1*        G   1   5.766  -0.640 -15.382
    6    H8     G   1           H8         G   1   2.037  -1.473 -15.677
    7    H1     G   1           H1         G   1   3.536   4.671 -14.452
    8   1H2     G   1          1H2         G   1   5.777   4.872 -14.458
    9   2H2     G   1          2H2         G   1   6.766   3.451 -14.862
   10   1H2*    G   1          1H2*        G   1   3.769  -2.837 -14.888
   11   2H2*    G   1          2H2*        G   1   5.269  -2.452 -13.975
   12    H5T    G   1           H5T        G   1   2.954  -2.722 -17.819
   13   1H5*    C   2          1H5*        C   2   8.758  -1.756 -14.901
   14   2H5*    C   2          2H5*        C   2   9.837  -2.460 -13.679
   15    H4*    C   2           H4*        C   2   9.701  -0.045 -13.397
   16    H3*    C   2           H3*        C   2   9.044  -1.801 -11.208
   17    H1*    C   2           H1*        C   2   7.907   1.744 -12.126
   18   1H4     C   2          1H4         C   2   1.591   2.604 -11.557
   19   2H4     C   2          2H4         C   2   1.278   0.934 -12.044
   20    H5     C   2           H5         C   2   3.121  -0.716 -12.349
   21    H6     C   2           H6         C   2   5.464  -0.922 -12.377
   22   1H2*    C   2          1H2*        C   2   7.026  -0.947 -11.120
   23   2H2*    C   2          2H2*        C   2   7.859   0.432 -10.218
   24   1H5*    G   3          1H5*        G   3  10.292   1.960  -9.063
   25   2H5*    G   3          2H5*        G   3  11.567   1.428  -7.952
   26    H4*    G   3           H4*        G   3   9.985   2.616  -6.702
   27    H3*    G   3           H3*        G   3  10.438   0.037  -5.927
   28    H1*    G   3           H1*        G   3   7.405   2.172  -5.541
   29    H8     G   3           H8         G   3   6.809  -0.523  -8.034
   30    H1     G   3           H1         G   3   1.966   3.713  -7.268
   31   1H2     G   3          1H2         G   3   2.715   5.370  -5.935
   32   2H2     G   3          2H2         G   3   4.355   5.211  -5.287
   33   1H2*    G   3          1H2*        G   3   8.219  -0.578  -6.383
   34   2H2*    G   3          2H2*        G   3   8.000   0.027  -4.730
   35   1H5*    A   4          1H5*        A   4  10.182   3.903  -3.460
   36   2H5*    A   4          2H5*        A   4  10.940   3.872  -1.855
   37    H4*    A   4           H4*        A   4   8.995   5.458  -1.941
   38    H3*    A   4           H3*        A   4   9.389   3.690   0.056
   39    H1*    A   4           H1*        A   4   6.106   4.656  -1.524
   40    H8     A   4           H8         A   4   7.300   1.204  -2.722
   41   1H6     A   4          1H6         A   4   1.579   0.500  -5.122
   42   2H6     A   4          2H6         A   4   3.138  -0.289  -4.857
   43    H2     A   4           H2         A   4   1.776   4.449  -3.207
   44   1H2*    A   4          1H2*        A   4   7.718   2.255  -0.649
   45   2H2*    A   4          2H2*        A   4   6.707   3.303   0.386
   46   1H5*    A   5          1H5*        A   5   6.382   7.339   0.101
   47   2H5*    A   5          2H5*        A   5   6.501   8.131   1.688
   48    H4*    A   5           H4*        A   5   4.196   8.363   0.783
   49    H3*    A   5           H3*        A   5   4.708   7.374   3.350
   50    H1*    A   5           H1*        A   5   1.975   6.247   0.981
   51    H8     A   5           H8         A   5   4.897   3.869   1.411
   52   1H6     A   5          1H6         A   5   1.475  -0.341  -1.646
   53   2H6     A   5          2H6         A   5   3.005  -0.057  -0.799
   54    H2     A   5           H2         A   5  -0.935   3.317  -1.176
   55   1H2*    A   5          1H2*        A   5   4.107   5.342   2.890
   56   2H2*    A   5          2H2*        A   5   2.485   6.055   3.246
   57   1H5*    T   6          1H5*        T   6   0.435   8.254   1.951
   58   2H5*    T   6          2H5*        T   6  -0.421   9.211   3.175
   59    H4*    T   6           H4*        T   6  -1.997   7.668   2.333
   60    H3*    T   6           H3*        T   6  -1.221   7.426   5.119
   61   1H2*    T   6          1H2*        T   6  -0.267   5.474   4.886
   62   2H2*    T   6          2H2*        T   6  -1.895   4.860   5.117
   63    H1*    T   6           H1*        T   6  -2.328   4.691   2.839
   64    H3     T   6           H3         T   6  -0.752   0.584   1.856
   65   1H5M    T   6          1H5M        T   6   2.903   3.514   4.643
   66   2H5M    T   6          2H5M        T   6   2.763   1.764   4.980
   67   3H5M    T   6          3H5M        T   6   3.585   2.310   3.505
   68    H6     T   6           H6         T   6   1.174   4.473   3.867
   69    H1*  ATD   7           H1*        X   7  -5.897   1.167   4.639
   70   1H2*  ATD   7          1H2*        X   7  -5.947   2.796   2.979
   71   2H2*  ATD   7          2H2*        X   7  -4.206   3.031   3.194
   72    H3*  ATD   7           H3*        X   7  -5.933   5.047   3.795
   73    H4*  ATD   7           H4*        X   7  -5.884   4.580   6.437
   74   1H5*  ATD   7          1H5*        X   7  -7.891   5.264   5.244
   75   2H5*  ATD   7          2H5*        X   7  -7.964   3.642   4.597
   76    H6   ATD   7           H6         X   7  -3.314   3.282   6.093
   77   1H5M  ATD   7          1H5M        X   7  -0.386   2.088   7.767
   78   2H5M  ATD   7          2H5M        X   7  -0.279   3.337   6.490
   79   3H5M  ATD   7          3H5M        X   7  -1.592   3.380   7.637
   80    H3   ATD   7           H3         X   7  -1.896  -1.006   4.442
   81   1H5*    C   8          1H5*        C   8  -8.810   1.911   3.620
   82   2H5*    C   8          2H5*        C   8 -10.448   1.310   3.984
   83    H4*    C   8           H4*        C   8  -9.110  -0.670   3.221
   84    H3*    C   8           H3*        C   8 -10.235  -0.426   5.874
   85    H1*    C   8           H1*        C   8  -6.904  -2.164   4.585
   86   1H4     C   8          1H4         C   8  -2.010  -1.245   8.425
   87   2H4     C   8          2H4         C   8  -2.702   0.280   8.963
   88    H5     C   8           H5         C   8  -4.880   1.138   8.143
   89    H6     C   8           H6         C   8  -6.766   0.673   6.838
   90   1H2*    C   8          1H2*        C   8  -8.392  -0.956   6.779
   91   2H2*    C   8          2H2*        C   8  -8.461  -2.606   6.054
   92   1H5*    G   9          1H5*        G   9  -9.658  -4.838   4.754
   93   2H5*    G   9          2H5*        G   9 -11.178  -5.629   5.211
   94    H4*    G   9           H4*        G   9  -9.473  -6.971   6.064
   95    H3*    G   9           H3*        G   9 -11.179  -5.799   7.955
   96    H1*    G   9           H1*        G   9  -7.564  -6.710   8.346
   97    H8     G   9           H8         G   9  -8.145  -3.052   8.508
   98    H1     G   9           H1         G   9  -2.353  -5.077  10.374
   99   1H2     G   9          1H2         G   9  -2.291  -7.321  10.124
  100   2H2     G   9          2H2         G   9  -3.668  -8.112   9.326
  101   1H2*    G   9          1H2*        G   9  -9.602  -4.558   8.975
  102   2H2*    G   9          2H2*        G   9  -9.397  -6.085   9.834
  103   1H5*    C  10          1H5*        C  10  -8.713  -9.871   9.266
  104   2H5*    C  10          2H5*        C  10  -9.780 -10.666  10.443
  105    H4*    C  10           H4*        C  10  -7.521 -10.776  11.293
  106    H3*    C  10           H3*        C  10  -9.196  -8.676  12.708
  107    H1*    C  10           H1*        C  10  -5.390  -9.076  12.132
  108   1H4     C  10          1H4         C  10  -4.296  -3.040  13.430
  109   2H4     C  10          2H4         C  10  -5.699  -2.498  12.489
  110    H5     C  10           H5         C  10  -7.349  -4.172  11.572
  111    H6     C  10           H6         C  10  -7.699  -6.558  11.252
  112    H3T    C  10           H3T        C  10  -9.236 -10.390  14.277
  113   1H2*    C  10          1H2*        C  10  -7.386  -8.162  14.053
  114   2H2*    C  10          2H2*        C  10  -6.647  -9.769  13.877
  115   1H5*    G  11          1H5*        G  11   4.627  -3.481  19.343
  116   2H5*    G  11          2H5*        G  11   6.169  -3.499  18.468
  117    H4*    G  11           H4*        G  11   4.713  -5.427  17.891
  118    H3*    G  11           H3*        G  11   6.020  -3.737  15.990
  119    H1*    G  11           H1*        G  11   2.641  -5.523  15.699
  120    H8     G  11           H8         G  11   2.192  -1.734  15.758
  121    H1     G  11           H1         G  11  -3.008  -5.153  14.113
  122   1H2     G  11          1H2         G  11  -2.471  -7.331  14.142
  123   2H2     G  11          2H2         G  11  -0.843  -7.813  14.681
  124   1H2*    G  11          1H2*        G  11   4.069  -2.946  15.000
  125   2H2*    G  11          2H2*        G  11   4.176  -4.510  14.113
  126    H5T    G  11           H5T        G  11   3.862  -1.975  17.819
  127   1H5*    C  12          1H5*        C  12   4.432  -8.158  14.967
  128   2H5*    C  12          2H5*        C  12   5.622  -8.882  13.868
  129    H4*    C  12           H4*        C  12   3.458  -9.655  13.196
  130    H3*    C  12           H3*        C  12   4.986  -8.099  11.318
  131    H1*    C  12           H1*        C  12   1.171  -8.601  11.788
  132   1H4     C  12          1H4         C  12  -1.670  -2.863  11.148
  133   2H4     C  12          2H4         C  12  -0.276  -2.053  11.871
  134    H5     C  12           H5         C  12   1.756  -3.262  12.525
  135    H6     C  12           H6         C  12   2.695  -5.465  12.699
  136   1H2*    C  12          1H2*        C  12   3.369  -6.642  11.135
  137   2H2*    C  12          2H2*        C  12   2.564  -7.923  10.073
  138   1H5*    G  13          1H5*        G  13   2.148 -10.486   8.931
  139   2H5*    G  13          2H5*        G  13   3.086 -11.372   7.716
  140    H4*    G  13           H4*        G  13   1.305 -10.312   6.630
  141    H3*    G  13           H3*        G  13   3.827  -9.714   5.756
  142    H1*    G  13           H1*        G  13   0.737  -7.682   5.613
  143    H8     G  13           H8         G  13   3.069  -6.244   8.142
  144    H1     G  13           H1         G  13  -2.506  -3.055   7.238
  145   1H2     G  13          1H2         G  13  -3.825  -4.350   5.945
  146   2H2     G  13          2H2         G  13  -3.159  -5.891   5.395
  147   1H2*    G  13          1H2*        G  13   3.607  -7.464   6.396
  148   2H2*    G  13          2H2*        G  13   2.920  -7.357   4.760
  149   1H5*    A  14          1H5*        A  14   0.106 -10.822   3.367
  150   2H5*    A  14          2H5*        A  14   0.363 -11.474   1.736
  151    H4*    A  14           H4*        A  14  -1.807 -10.223   1.913
  152    H3*    A  14           H3*        A  14  -0.054  -9.895  -0.114
  153    H1*    A  14           H1*        A  14  -2.086  -7.226   1.593
  154    H8     A  14           H8         A  14   1.530  -7.183   2.765
  155   1H6     A  14          1H6         A  14   0.278  -1.545   5.166
  156   2H6     A  14          2H6         A  14   1.548  -2.748   4.909
  157    H2     A  14           H2         A  14  -3.379  -3.084   3.280
  158   1H2*    A  14          1H2*        A  14   0.704  -7.835   0.620
  159   2H2*    A  14          2H2*        A  14  -0.671  -7.235  -0.349
  160   1H5*    A  15          1H5*        A  15  -4.552  -8.437  -0.050
  161   2H5*    A  15          2H5*        A  15  -5.269  -8.814  -1.633
  162    H4*    A  15           H4*        A  15  -6.323  -6.769  -0.684
  163    H3*    A  15           H3*        A  15  -5.225  -6.843  -3.266
  164    H1*    A  15           H1*        A  15  -5.157  -3.932  -0.852
  165    H8     A  15           H8         A  15  -1.870  -5.779  -1.339
  166   1H6     A  15          1H6         A  15   0.869  -1.072   1.643
  167   2H6     A  15          2H6         A  15   1.134  -2.593   0.774
  168    H2     A  15           H2         A  15  -3.426  -0.147   1.286
  169   1H2*    A  15          1H2*        A  15  -3.536  -5.563  -2.791
  170   2H2*    A  15          2H2*        A  15  -4.762  -4.291  -3.130
  171   1H5*    T  16          1H5*        T  16  -7.442  -3.222  -1.764
  172   2H5*    T  16          2H5*        T  16  -8.671  -2.680  -2.923
  173    H4*    T  16           H4*        T  16  -7.692  -0.717  -2.068
  174    H3*    T  16           H3*        T  16  -7.251  -1.316  -4.886
  175   1H2*    T  16          1H2*        T  16  -5.063  -1.443  -4.759
  176   2H2*    T  16          2H2*        T  16  -5.069   0.224  -4.842
  177    H1*    T  16           H1*        T  16  -5.047   0.616  -2.605
  178    H3     T  16           H3         T  16  -0.609   0.567  -1.821
  179   1H5M    T  16          1H5M        T  16  -2.214  -3.889  -4.532
  180   2H5M    T  16          2H5M        T  16  -0.635  -3.167  -4.966
  181   3H5M    T  16          3H5M        T  16  -0.784  -4.098  -3.472
  182    H6     T  16           H6         T  16  -3.688  -2.535  -3.755
  183    H1*  ATD  17           H1*        X  17  -3.163   5.273  -4.460
  184   1H2*  ATD  17          1H2*        X  17  -4.664   4.725  -2.775
  185   2H2*  ATD  17          2H2*        X  17  -4.238   3.025  -2.970
  186    H3*  ATD  17           H3*        X  17  -6.768   3.872  -3.536
  187    H4*  ATD  17           H4*        X  17  -6.389   4.000  -6.181
  188   1H5*  ATD  17          1H5*        X  17  -7.719   5.611  -4.908
  189   2H5*  ATD  17          2H5*        X  17  -6.203   6.305  -4.378
  190    H6   ATD  17           H6         X  17  -4.241   2.096  -5.851
  191   1H5M  ATD  17          1H5M        X  17  -3.903   0.400  -7.214
  192   2H5M  ATD  17          2H5M        X  17  -2.254   0.053  -7.795
  193   3H5M  ATD  17          3H5M        X  17  -2.911  -0.800  -6.384
  194    H3   ATD  17           H3         X  17   0.341   2.368  -4.410
  195   1H5*    C  18          1H5*        C  18  -4.889   7.802  -3.549
  196   2H5*    C  18          2H5*        C  18  -4.961   9.527  -3.986
  197    H4*    C  18           H4*        C  18  -2.607   9.068  -3.325
  198    H3*    C  18           H3*        C  18  -3.352   9.848  -6.017
  199    H1*    C  18           H1*        C  18  -0.432   7.518  -4.677
  200   1H4     C  18          1H4         C  18   0.404   2.555  -8.458
  201   2H4     C  18          2H4         C  18  -1.285   2.626  -8.940
  202    H5     C  18           H5         C  18  -2.893   4.341  -8.005
  203    H6     C  18           H6         C  18  -3.110   6.211  -6.697
  204   1H2*    C  18          1H2*        C  18  -2.177   8.308  -6.884
  205   2H2*    C  18          2H2*        C  18  -0.648   9.019  -6.251
  206   1H5*    G  19          1H5*        G  19   0.798  10.729  -4.926
  207   2H5*    G  19          2H5*        G  19   1.207  12.398  -5.362
  208    H4*    G  19           H4*        G  19   2.975  11.072  -6.084
  209    H3*    G  19           H3*        G  19   1.541  12.438  -8.070
  210    H1*    G  19           H1*        G  19   3.410   9.206  -8.370
  211    H8     G  19           H8         G  19  -0.251   8.751  -8.725
  212    H1     G  19           H1         G  19   3.427   3.914 -10.757
  213   1H2     G  19          1H2         G  19   5.594   4.542 -10.462
  214   2H2     G  19          2H2         G  19   5.899   6.022  -9.524
  215   1H2*    G  19          1H2*        G  19   0.851  10.602  -9.175
  216   2H2*    G  19          2H2*        G  19   2.450  10.839  -9.889
  217   1H5*    C  20          1H5*        C  20   6.252  11.273  -9.238
  218   2H5*    C  20          2H5*        C  20   6.699  12.604 -10.326
  219    H4*    C  20           H4*        C  20   7.486  10.560 -11.329
  220    H3*    C  20           H3*        C  20   4.954  11.578 -12.659
  221    H1*    C  20           H1*        C  20   6.529   8.069 -12.334
  222   1H4     C  20          1H4         C  20   1.145   5.226 -13.792
  223   2H4     C  20          2H4         C  20   0.184   6.316 -12.781
  224    H5     C  20           H5         C  20   1.260   8.354 -11.716
  225    H6     C  20           H6         C  20   3.425   9.394 -11.317
  226    H3T    C  20           H3T        C  20   6.553  12.268 -14.197
  227   1H2*    C  20          1H2*        C  20   5.029   9.803 -14.132
  228   2H2*    C  20          2H2*        C  20   6.787   9.591 -13.976