*HEADER    DNA/RNA                                 26-JUL-99   1C2Q              
*TITLE     SOLUTION STRUCTURE OF A DNA.RNA HYBRID CONTAINING AN ALPHAT-          
*TITLE    2 ANOMERIC THYMIDINE AND POLARITY REVERSALS                            
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(ATGG-3'-3'-(ALPHA-T)-5'-5'-GCTC)-3';                  
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 OTHER_DETAILS: T5 IS ALPHAT ANOMERIC;                                
*COMPND   6 MOL_ID: 2;                                                           
*COMPND   7 MOLECULE: 5'-R(GAGCACCAU)-3';                                        
*COMPND   8 CHAIN: B;                                                            
*COMPND   9 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: SYNTHETIC;                                            
*SOURCE   4 MOL_ID: 2;                                                           
*SOURCE   5 SYNTHETIC: YES;                                                      
*SOURCE   6 OTHER_DETAILS: SYNTHETIC                                             
*KEYWDS    DNA/RNA HYBRID, ALPHAT-ANOMERIC THYMIDINE, 3'-3'/5'-5'                
*KEYWDS   2 PHOSPHODIESTER LINKAGES                                              
*EXPDTA    NMR                                                                   
*AUTHOR    M.W.GERMANN, J.M.ARAMINI                                              
*REVDAT   1   29-NOV-99 1C2Q    0                                                

 
# alphaT Nonamer Hybrid:  Final EM restraints (405)

# good RANDMARDI restraints (226)
# distance constraint number   1
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.910, r2 = 2.910, r3 = 2.950, r4 = 4.950,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   2
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.160, r2 = 4.160, r3 = 4.470, r4 = 6.470,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   3
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.890, r2 = 3.890, r3 = 4.090, r4 = 6.090,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   4
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.990, r2 = 2.990, r3 = 3.070, r4 = 5.070,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   5
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.570, r2 = 2.570, r3 = 2.620, r4 = 4.620,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   6
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.440, r2 = 2.440, r3 = 2.490, r4 = 4.490,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   7
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 1.430, r2 = 3.430, r3 = 3.890, r4 = 5.890,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   8
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 2.270, r2 = 4.270, r3 = 4.950, r4 = 6.950,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   9
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 1.650, r2 = 3.650, r3 = 3.870, r4 = 5.870,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  10
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.870, r2 = 2.870, r3 = 2.980, r4 = 4.980,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  11
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 1.020, r2 = 3.020, r3 = 3.200, r4 = 5.200,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  12
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.490, r2 = 3.490, r3 = 3.750, r4 = 5.750,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  13
 &rst  iat = -1 ,  13,ir6=1,
       igr1 =  48,  49,  50,
       r1 = 2.240, r2 = 4.240, r3 = 4.350, r4 = 6.350,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  14
 &rst  iat = -1 ,  26,
       igr1 =  48,  49,  50,
       r1 = 1.760, r2 = 3.760, r3 = 3.870, r4 = 5.870,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  15
 &rst  iat = -1 ,  28,
       igr1 =  48,  49,  50,
       r1 = 1.790, r2 = 3.790, r3 = 3.980, r4 = 5.980,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  16
 &rst  iat = -1 ,  29,
       igr1 =  48,  49,  50,
       r1 = 2.740, r2 = 4.740, r3 = 6.020, r4 = 8.020,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  17
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.280, r2 = 4.280, r3 = 5.030, r4 = 7.030,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  18
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.630, r2 = 3.630, r3 = 4.000, r4 = 6.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  19
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 1.140, r2 = 3.140, r3 = 4.150, r4 = 6.150,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  20
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.170, r2 = 2.170, r3 = 2.240, r4 = 4.240,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  21
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.470, r2 = 2.470, r3 = 2.520, r4 = 4.520,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  22
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.240, r2 = 2.240, r3 = 2.400, r4 = 4.400,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  23
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.600, r2 = 3.600, r3 = 4.460, r4 = 6.460,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  24
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.760, r2 = 2.760, r3 = 2.980, r4 = 4.980,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  25
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.730, r2 = 3.730, r3 = 4.610, r4 = 6.610,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  26
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.620, r2 = 4.620, r3 = 5.970, r4 = 7.970,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  27
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.620, r2 = 3.620, r3 = 3.850, r4 = 5.850,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  28
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.800, r2 = 3.800, r3 = 4.270, r4 = 6.270,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  29
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.210, r2 = 4.210, r3 = 5.230, r4 = 7.230,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  30
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.860, r2 = 2.860, r3 = 3.730, r4 = 5.730,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  31
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.330, r2 = 2.330, r3 = 2.440, r4 = 4.440,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  32
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.260, r2 = 2.260, r3 = 2.350, r4 = 4.350,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  33
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.690, r2 = 2.690, r3 = 2.930, r4 = 4.930,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  34
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.150, r2 = 3.150, r3 = 3.410, r4 = 5.410,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  36
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.510, r2 = 2.510, r3 = 2.580, r4 = 4.580,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  37
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.170, r2 = 4.170, r3 = 4.910, r4 = 6.910,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  38
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.610, r2 = 2.610, r3 = 3.260, r4 = 5.260,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  39
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.240, r2 = 2.240, r3 = 2.350, r4 = 4.350,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  40
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.180, r2 = 2.180, r3 = 2.270, r4 = 4.270,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  41
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.430, r2 = 2.430, r3 = 2.670, r4 = 4.670,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  42
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 1.880, r2 = 3.880, r3 = 4.180, r4 = 6.180,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  43
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.430, r2 = 3.430, r3 = 3.770, r4 = 5.770,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  44
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.910, r2 = 4.910, r3 = 5.870, r4 = 7.870,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  45
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.120, r2 = 3.120, r3 = 4.040, r4 = 6.040,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  46
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.350, r2 = 2.350, r3 = 2.450, r4 = 4.450,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  47
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.840, r2 = 2.840, r3 = 2.910, r4 = 4.910,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  48
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.460, r2 = 3.460, r3 = 3.600, r4 = 5.600,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  49
 &rst  iat = -1 , 107,
       igr1 = 146, 147, 148,
       r1 = 2.950, r2 = 4.950, r3 = 5.700, r4 = 7.700,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  50
 &rst  iat = -1 , 110,
       igr1 = 146, 147, 148,
       r1 = 1.700, r2 = 3.700, r3 = 3.780, r4 = 5.780,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  51
 &rst  iat = -1 , 124,
       igr1 = 146, 147, 148,
       r1 = 3.320, r2 = 5.320, r3 = 6.120, r4 = 8.120,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  52
 &rst  iat = -1 , 126,
       igr1 = 146, 147, 148,
       r1 = 1.260, r2 = 3.260, r3 = 3.470, r4 = 5.470,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  53
 &rst  iat = -1 , 127,
       igr1 = 146, 147, 148,
       r1 = 1.120, r2 = 3.120, r3 = 3.250, r4 = 5.250,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  54
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.460, r2 = 2.460, r3 = 2.550, r4 = 4.550,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  55
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.960, r2 = 3.960, r3 = 4.770, r4 = 6.770,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  56
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 1.700, r2 = 3.700, r3 = 4.430, r4 = 6.430,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  57
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.180, r2 = 2.180, r3 = 2.230, r4 = 4.230,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  58
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 1.880, r2 = 3.880, r3 = 4.740, r4 = 6.740,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  59
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.290, r2 = 2.290, r3 = 2.340, r4 = 4.340,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  60
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.520, r2 = 2.520, r3 = 2.590, r4 = 4.590,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  61
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 1.950, r2 = 3.950, r3 = 4.810, r4 = 6.810,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  62
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.890, r2 = 2.890, r3 = 3.250, r4 = 5.250,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  63
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.720, r2 = 2.720, r3 = 2.790, r4 = 4.790,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  64
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.740, r2 = 2.740, r3 = 2.970, r4 = 4.970,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  65
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.700, r2 = 2.700, r3 = 2.740, r4 = 4.740,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  66
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.560, r2 = 3.560, r3 = 3.710, r4 = 5.710,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  67
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.730, r2 = 3.730, r3 = 4.130, r4 = 6.130,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  68
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.180, r2 = 3.180, r3 = 3.270, r4 = 5.270,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  69
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.880, r2 = 2.880, r3 = 3.550, r4 = 5.550,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  70
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.690, r2 = 2.690, r3 = 2.790, r4 = 4.790,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  71
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.500, r2 = 2.500, r3 = 2.560, r4 = 4.560,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  72
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.170, r2 = 2.170, r3 = 2.280, r4 = 4.280,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  73
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.520, r2 = 3.520, r3 = 4.340, r4 = 6.340,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  74
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 1.040, r2 = 3.040, r3 = 3.350, r4 = 5.350,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  75
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.610, r2 = 3.610, r3 = 4.050, r4 = 6.050,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  76
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.420, r2 = 2.420, r3 = 2.530, r4 = 4.530,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  77
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.620, r2 = 2.620, r3 = 2.850, r4 = 4.850,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  78
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.450, r2 = 3.450, r3 = 3.550, r4 = 5.550,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  79
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 1.670, r2 = 3.670, r3 = 3.790, r4 = 5.790,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  80
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.630, r2 = 3.630, r3 = 4.340, r4 = 6.340,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  81
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.910, r2 = 2.910, r3 = 3.310, r4 = 5.310,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  82
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.750, r2 = 2.750, r3 = 2.920, r4 = 4.920,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  83
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.230, r2 = 2.230, r3 = 2.280, r4 = 4.280,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  84
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 2.180, r2 = 4.180, r3 = 5.410, r4 = 7.410,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  85
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 2.600, r2 = 4.600, r3 = 5.420, r4 = 7.420,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  86
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.990, r2 = 2.990, r3 = 3.340, r4 = 5.340,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  87
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.400, r2 = 3.400, r3 = 3.570, r4 = 5.570,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  88
 &rst  iat = -1 , 208,
       igr1 = 241, 242, 243,
       r1 = 1.960, r2 = 3.960, r3 = 4.140, r4 = 6.140,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  89
 &rst  iat = -1 , 210,
       igr1 = 241, 242, 243,
       r1 = 1.860, r2 = 3.860, r3 = 3.940, r4 = 5.940,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  90
 &rst  iat = -1 , 221,
       igr1 = 241, 242, 243,
       r1 = 1.220, r2 = 3.220, r3 = 3.330, r4 = 5.330,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  91
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.990, r2 = 3.990, r3 = 4.540, r4 = 6.540,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  92
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.900, r2 = 2.900, r3 = 2.960, r4 = 4.960,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  93
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 1.290, r2 = 3.290, r3 = 4.000, r4 = 6.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  94
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.500, r2 = 2.500, r3 = 2.560, r4 = 4.560,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  95
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.230, r2 = 2.230, r3 = 2.410, r4 = 4.410,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  96
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.880, r2 = 3.880, r3 = 4.770, r4 = 6.770,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  97
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 1.130, r2 = 3.130, r3 = 3.360, r4 = 5.360,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  98
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.530, r2 = 3.530, r3 = 3.790, r4 = 5.790,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  99
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.640, r2 = 2.640, r3 = 2.830, r4 = 4.830,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 100
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.690, r2 = 2.690, r3 = 2.840, r4 = 4.840,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 101
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.320, r2 = 3.320, r3 = 3.440, r4 = 5.440,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 102
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H5',atnam(2)='H6',
       r1 = 1.640, r2 = 3.640, r3 = 3.820, r4 = 5.820,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 103
 &rst  iat = 272, -1 ,
       igr2 = 241, 242, 243,
       r1 = 2.170, r2 = 4.170, r3 = 4.300, r4 = 6.300,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 104
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.530, r2 = 3.530, r3 = 4.030, r4 = 6.030,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 105
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.940, r2 = 3.940, r3 = 4.880, r4 = 6.880,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 106
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.960, r2 = 3.960, r3 = 4.360, r4 = 6.360,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 107
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.870, r2 = 2.870, r3 = 2.940, r4 = 4.940,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 108
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.390, r2 = 2.390, r3 = 2.440, r4 = 4.440,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 109
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.600, r2 = 2.600, r3 = 2.650, r4 = 4.650,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 110
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.190, r2 = 2.190, r3 = 2.230, r4 = 4.230,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 111
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 1.280, r2 = 3.280, r3 = 3.820, r4 = 5.820,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 112
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 1.270, r2 = 3.270, r3 = 3.360, r4 = 5.360,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 113
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 2.290, r2 = 4.290, r3 = 4.790, r4 = 6.790,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 114
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.460, r2 = 3.460, r3 = 3.550, r4 = 5.550,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 115
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.520, r2 = 3.520, r3 = 3.690, r4 = 5.690,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 116
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.080, r2 = 3.080, r3 = 3.160, r4 = 5.160,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 117
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.610, r2 = 2.610, r3 = 2.660, r4 = 4.660,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 118
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.900, r2 = 2.900, r3 = 2.970, r4 = 4.970,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 119
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.560, r2 = 2.560, r3 = 2.670, r4 = 4.670,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 120
 &rst  iat = 11, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 1.060, r2 = 3.060, r3 = 3.560, r4 = 5.560,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 121
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.460, r2 = 3.460, r3 = 3.620, r4 = 5.620,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 122
 &rst  iat = 11,  9, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 1.820, r2 = 3.820, r3 = 3.940, r4 = 5.940,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 123
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 2.480, r2 = 4.480, r3 = 4.760, r4 = 6.760,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 124
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.930, r2 = 3.930, r3 = 4.200, r4 = 6.200,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 125
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.740, r2 = 2.740, r3 = 2.790, r4 = 4.790,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 126
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.670, r2 = 2.670, r3 = 2.730, r4 = 4.730,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 127
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 1.110, r2 = 3.110, r3 = 3.180, r4 = 5.180,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 128
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.090, r2 = 4.090, r3 = 4.440, r4 = 6.440,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 129
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H8',
       r1 = 2.130, r2 = 4.130, r3 = 4.520, r4 = 6.520,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 130
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 1.300, r2 = 3.300, r3 = 3.410, r4 = 5.410,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 131
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.540, r2 = 2.540, r3 = 2.600, r4 = 4.600,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 132
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.580, r2 = 3.580, r3 = 3.700, r4 = 5.700,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 133
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.500, r2 = 3.500, r3 = 3.860, r4 = 5.860,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 134
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.830, r2 = 2.830, r3 = 2.880, r4 = 4.880,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 135
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.600, r2 = 2.600, r3 = 2.670, r4 = 4.670,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 136
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 1.290, r2 = 3.290, r3 = 3.430, r4 = 5.430,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 137
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 2.500, r2 = 4.500, r3 = 5.430, r4 = 7.430,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 138
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.160, r2 = 2.160, r3 = 2.220, r4 = 4.220,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 139
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 2.240, r2 = 4.240, r3 = 4.450, r4 = 6.450,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 140
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.270, r2 = 2.270, r3 = 2.320, r4 = 4.320,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 141
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.560, r2 = 3.560, r3 = 3.660, r4 = 5.660,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 142
 &rst  iat = 14,  6, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 1.620, r2 = 3.620, r3 = 3.770, r4 = 5.770,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 143
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.540, r2 = 2.540, r3 = 2.600, r4 = 4.600,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 144
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 1.200, r2 = 3.200, r3 = 3.270, r4 = 5.270,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 145
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 1.390, r2 = 3.390, r3 = 3.500, r4 = 5.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 146
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 2.350, r2 = 4.350, r3 = 5.340, r4 = 7.340,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 147
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.410, r2 = 2.410, r3 = 2.480, r4 = 4.480,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 148
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.440, r2 = 3.440, r3 = 3.570, r4 = 5.570,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 149
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 1.950, r2 = 3.950, r3 = 4.190, r4 = 6.190,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 150
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.840, r2 = 3.840, r3 = 4.590, r4 = 6.590,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 151
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.590, r2 = 2.590, r3 = 2.630, r4 = 4.630,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 152
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 1.480, r2 = 3.480, r3 = 3.680, r4 = 5.680,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 153
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 1.440, r2 = 3.440, r3 = 3.580, r4 = 5.580,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 154
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 2.520, r2 = 4.520, r3 = 5.370, r4 = 7.370,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 155
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.290, r2 = 2.290, r3 = 2.320, r4 = 4.320,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 156
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.440, r2 = 3.440, r3 = 3.560, r4 = 5.560,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 157
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H5',atnam(2)='H6',
       r1 = 2.260, r2 = 4.260, r3 = 4.580, r4 = 6.580,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 158
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H5',atnam(2)='H5',
       r1 = 1.650, r2 = 3.650, r3 = 3.770, r4 = 5.770,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 159
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.900, r2 = 3.900, r3 = 4.370, r4 = 6.370,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 160
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.370, r2 = 2.370, r3 = 2.410, r4 = 4.410,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 161
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.450, r2 = 2.450, r3 = 2.490, r4 = 4.490,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 162
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.350, r2 = 2.350, r3 = 2.400, r4 = 4.400,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 163
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.540, r2 = 3.540, r3 = 3.640, r4 = 5.640,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 164
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 2.390, r2 = 4.390, r3 = 4.650, r4 = 6.650,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 165
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.240, r2 = 4.240, r3 = 4.820, r4 = 6.820,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 166
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.640, r2 = 2.640, r3 = 2.680, r4 = 4.680,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 167
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.520, r2 = 2.520, r3 = 2.580, r4 = 4.580,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 168
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 1.020, r2 = 3.020, r3 = 3.130, r4 = 5.130,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 169
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 1.940, r2 = 3.940, r3 = 4.090, r4 = 6.090,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 170
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 1.260, r2 = 3.260, r3 = 3.370, r4 = 5.370,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 171
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.390, r2 = 2.390, r3 = 2.450, r4 = 4.450,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 172
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.610, r2 = 3.610, r3 = 3.760, r4 = 5.760,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 173
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 2.020, r2 = 4.020, r3 = 4.190, r4 = 6.190,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 174
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.570, r2 = 3.570, r3 = 3.770, r4 = 5.770,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 175
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.190, r2 = 3.190, r3 = 3.280, r4 = 5.280,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 176
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.550, r2 = 2.550, r3 = 2.620, r4 = 4.620,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 177
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H3''',atnam(2)='H5',
       r1 = 2.960, r2 = 4.960, r3 = 5.800, r4 = 7.800,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 178
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.910, r2 = 2.910, r3 = 2.960, r4 = 4.960,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 179
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.940, r2 = 2.940, r3 = 3.010, r4 = 5.010,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 180
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.460, r2 = 3.460, r3 = 3.550, r4 = 5.550,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 181
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 1.040, r2 = 3.040, r3 = 3.130, r4 = 5.130,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 182
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.990, r2 = 2.990, r3 = 3.060, r4 = 5.060,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 183
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.760, r2 = 2.760, r3 = 2.820, r4 = 4.820,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 184
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 2.080, r2 = 4.080, r3 = 4.990, r4 = 6.990,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 185
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.750, r2 = 3.750, r3 = 4.220, r4 = 6.220,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 186
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.890, r2 = 2.890, r3 = 2.970, r4 = 4.970,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 187
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.650, r2 = 2.650, r3 = 2.700, r4 = 4.700,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 188
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.770, r2 = 3.770, r3 = 4.430, r4 = 6.430,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 189
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.710, r2 = 3.710, r3 = 4.340, r4 = 6.340,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 190
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.850, r2 = 2.850, r3 = 2.930, r4 = 4.930,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 191
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.530, r2 = 2.530, r3 = 2.580, r4 = 4.580,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 192
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.590, r2 = 3.590, r3 = 4.130, r4 = 6.130,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 193
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.720, r2 = 3.720, r3 = 4.680, r4 = 6.680,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 194
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H5''2',atnam(2)='H4''',
       r1 = 0.770, r2 = 2.770, r3 = 2.940, r4 = 4.940,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 195
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H5''2',atnam(2)='H1''',
       r1 = 1.070, r2 = 3.070, r3 = 3.180, r4 = 5.180,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 196
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H5''2',atnam(2)='H3''',
       r1 = 0.600, r2 = 2.600, r3 = 2.670, r4 = 4.670,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 197
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H5''2',atnam(2)='H2''1',
       r1 = 0.970, r2 = 2.970, r3 = 3.220, r4 = 5.220,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 198
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H5''2',atnam(2)='H2''2',
       r1 = 1.630, r2 = 3.630, r3 = 4.520, r4 = 6.520,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 199
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H5''1',atnam(2)='H1''',
       r1 = 2.110, r2 = 4.110, r3 = 5.050, r4 = 7.050,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 200
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H5''1',atnam(2)='H3''',
       r1 = 0.630, r2 = 2.630, r3 = 2.710, r4 = 4.710,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 201
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H5''1',atnam(2)='H2''1',
       r1 = 1.530, r2 = 3.530, r3 = 4.530, r4 = 6.530,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 202
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.190, r2 = 3.190, r3 = 3.340, r4 = 5.340,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 203
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 1.660, r2 = 3.660, r3 = 3.860, r4 = 5.860,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 204
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 0.670, r2 = 2.670, r3 = 2.760, r4 = 4.760,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 205
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.960, r2 = 2.960, r3 = 3.040, r4 = 5.040,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 206
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 1.180, r2 = 3.180, r3 = 3.270, r4 = 5.270,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 207
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1',
       r1 = 0.540, r2 = 2.540, r3 = 2.590, r4 = 4.590,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 208
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H3''',atnam(2)='H2''2',
       r1 = 1.370, r2 = 3.370, r3 = 3.920, r4 = 5.920,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 209
 &rst  iat =  7,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.410, r2 = 3.410, r3 = 3.550, r4 = 5.550,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 210
 &rst  iat = 219, -1 ,
       igr2 = 241, 242, 243,
       r1 = 1.390, r2 = 3.390, r3 = 3.470, r4 = 5.470,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 211
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.250, r2 = 3.250, r3 = 3.390, r4 = 5.390,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 212
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.830, r2 = 2.830, r3 = 2.910, r4 = 4.910,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 213
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.960, r2 = 2.960, r3 = 3.030, r4 = 5.030,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 214
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 2.010, r2 = 4.010, r3 = 5.020, r4 = 7.020,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 215
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.150, r2 = 3.150, r3 = 3.280, r4 = 5.280,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 216
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H5''2',atnam(2)='H4''',
       r1 = 0.520, r2 = 2.520, r3 = 2.610, r4 = 4.610,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 217
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H5''2',atnam(2)='H8',
       r1 = 0.980, r2 = 2.980, r3 = 3.070, r4 = 5.070,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 218
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H5''2',atnam(2)='H3''',
       r1 = 0.940, r2 = 2.940, r3 = 3.050, r4 = 5.050,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 219
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H5''1',atnam(2)='H8',
       r1 = 1.890, r2 = 3.890, r3 = 4.630, r4 = 6.630,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 220
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.280, r2 = 3.280, r3 = 3.370, r4 = 5.370,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 221
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.390, r2 = 3.390, r3 = 3.500, r4 = 5.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 222
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 0.530, r2 = 2.530, r3 = 2.580, r4 = 4.580,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 223
 &rst  iat = 13, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 2.340, r2 = 4.340, r3 = 5.180, r4 = 7.180,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 224
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.210, r2 = 3.210, r3 = 3.300, r4 = 5.300,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 225
 &rst  iat = 14, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H5',
       r1 = 1.460, r2 = 3.460, r3 = 3.600, r4 = 5.600,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 226
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.070, r2 = 3.070, r3 = 3.150, r4 = 5.150,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 227
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 1.770, r2 = 3.770, r3 = 4.060, r4 = 6.060,
       rk2 =25.000, rk3 =25.000, &end


# bad RANDMARDI restraints (20)
# distance constraint number   1
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.930, r2 = 3.930, r3 = 5.010, r4 = 7.010,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   2
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.830, r2 = 2.830, r3 = 5.600, r4 = 7.600,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   3
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.080, r2 = 3.080, r3 = 5.090, r4 = 7.090,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   4
 &rst  iat = 11, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.320, r2 = 3.320, r3 = 6.290, r4 = 8.290,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   5
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 1.520, r2 = 3.520, r3 = 6.220, r4 = 8.220,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   6
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.650, r2 = 3.650, r3 = 5.480, r4 = 7.480,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   7
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 2.040, r2 = 4.040, r3 = 5.420, r4 = 7.420,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   8
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 2.080, r2 = 4.080, r3 = 7.380, r4 = 9.380,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   9
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.390, r2 = 3.390, r3 = 5.760, r4 = 7.760,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  10
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.100, r2 = 4.100, r3 = 6.400, r4 = 8.400,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  11
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.310, r2 = 4.310, r3 = 7.380, r4 = 9.380,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  12
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 2.190, r2 = 4.190, r3 = 5.420, r4 = 7.420,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  13
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H5''1',atnam(2)='H2''2',
       r1 = 1.540, r2 = 3.540, r3 = 5.590, r4 = 7.590,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  14
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 3.300, r2 = 5.300, r3 = 6.990, r4 = 8.990,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  15
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 2.550, r2 = 4.550, r3 = 7.680, r4 = 9.680,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  16
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.790, r2 = 4.790, r3 = 6.810, r4 = 8.810,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  17
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.990, r2 = 2.990, r3 = 4.740, r4 = 6.740,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  18
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.640, r2 = 3.640, r3 = 5.640, r4 = 7.640,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  19
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.770, r2 = 3.770, r3 = 5.750, r4 = 7.750,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  20
 &rst  iat =  4,  3, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 1.770, r2 = 3.770, r3 = 4.770, r4 = 6.770,
       rk2 =25.000, rk3 =25.000, &end


# alphaT DNA/RNA Final restraints for exchangeables (22)
# lower bound 2 A; upper bound from RANDMARDI assuming no exchange
# distance constraint number   1
 &rst  iat = 12,  7, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 0.000, r2 = 2.000, r3 = 2.730, r4 = 4.730,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   2
 &rst  iat = 12,  7, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 0.000, r2 = 2.000, r3 = 4.420, r4 = 6.420,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   3
 &rst  iat = 14,  5, iresid = 1, atnam(1)='H2',atnam(2)='H3',
       r1 = 0.000, r2 = 2.000, r3 = 2.860, r4 = 4.860,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   4
 &rst  iat =  4,  5, iresid = 1, atnam(1)='H1',atnam(2)='H3',
       r1 = 0.000, r2 = 2.000, r3 = 4.420, r4 = 6.420,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   5
 &rst  iat =  4, 15, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 0.000, r2 = 2.000, r3 = 2.670, r4 = 4.670,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   6
 &rst  iat =  4, 15, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 0.000, r2 = 2.000, r3 = 4.330, r4 = 6.330,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   7
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H5',atnam(2)='H41',
       r1 = 0.000, r2 = 2.000, r3 = 3.810, r4 = 5.810,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   8
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H5',atnam(2)='H42',
       r1 = 0.000, r2 = 2.000, r3 = 2.570, r4 = 4.570,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   9
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H5',atnam(2)='H42',
       r1 = 0.000, r2 = 2.000, r3 = 2.770, r4 = 4.770,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  10
 &rst  iat =  8, 11, iresid = 1, atnam(1)='H3',atnam(2)='H2',
       r1 = 0.000, r2 = 2.000, r3 = 3.330, r4 = 5.330,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  11
 &rst  iat =  6, 12, iresid = 1, atnam(1)='H1',atnam(2)='H1',
       r1 = 0.000, r2 = 2.000, r3 = 3.960, r4 = 5.960,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  12
 &rst  iat =  6, 13, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 0.000, r2 = 2.000, r3 = 2.620, r4 = 4.620,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  13
 &rst  iat =  6, 13, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 0.000, r2 = 2.000, r3 = 4.570, r4 = 6.570,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  14
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H5',atnam(2)='H41',
       r1 = 0.000, r2 = 2.000, r3 = 3.660, r4 = 5.660,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  15
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H5',atnam(2)='H42',
       r1 = 0.000, r2 = 2.000, r3 = 2.610, r4 = 4.610,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  16
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H5',atnam(2)='H42',
       r1 = 0.000, r2 = 2.000, r3 = 2.590, r4 = 4.590,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  17
 &rst  iat =  3, 16, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 0.000, r2 = 2.000, r3 = 2.750, r4 = 4.750,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  18
 &rst  iat =  3, 16, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 0.000, r2 = 2.000, r3 = 4.610, r4 = 6.610,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  19
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H5',atnam(2)='H41',
       r1 = 0.000, r2 = 2.000, r3 = 4.680, r4 = 6.680,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  20
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H5',atnam(2)='H42',
       r1 = 0.000, r2 = 2.000, r3 = 2.580, r4 = 4.580,
       rk2 =20.000, rk3 =20.000, &end

# two problem restraints....increase upper bound
# distance constraint number  21
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H5',atnam(2)='H41',
       r1 = 0.000, r2 = 2.000, r3 = 4.000, r4 = 6.000,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  22
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H5',atnam(2)='H41',
       r1 = 0.000, r2 = 2.000, r3 = 3.880, r4 = 5.880,
       rk2 =20.000, rk3 =20.000, &end


# Endocyclic torsion angle restraints for the ribose sugars in the
# alphaT DNA/RNA nonamer hybrid.  Limits:  Pn =  -45 to 45; phi = 38;  
# (see van Wijk et al., 1993; also see makeANG_RST script (uses phi = 38.5))
# k = 50; 5 degree parabolic windows.


#       A1   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 =  -25.3, r2 =  -20.55, r3 =   -11.05, r4 =   -6.3,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       A1  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 =  8.1, r2 =  10.7, r3 =   15.9, r4 =    18.5,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       A1   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 =   -14.9, r2 =  -10.25, r3 =   -0.95, r4 =   3.7,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       A1   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 =  -17.4, r2 =  -10.8, r3 =   2.4, r4 =    9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       A1   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 =  0.3, r2 =  6.35, r3 =   18.45, r4 =   24.5,
        rk2 =  50.0, rk3 =  50.0,                                  &end

#       T2   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 =  -32, r2 =  -28.75, r3 =   -22.25, r4 =   -19,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       T2  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 =  23.8, r2 =  25.9, r3 =   30.1, r4 =    32.2,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       T2   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 =   -29, r2 =   -24.4, r3 =  -15.2, r4 =   -10.6,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       T2   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 =  -6.6, r2 =  -1.3, r3 =   9.3, r4 =    14.6,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       T2   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 =   5.3, r2 =  9.3, r3 =   17.3, r4 =   21.3,
        rk2 =  50.0, rk3 =  50.0,                                  &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 =  -30.2, r2 =  -25.9, r3 =   -17.3, r4 =   -13,
        rk2 = 50.0, rk3 =  50.0,                                  &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 =   22.8, r2 =  25.7, r3 =   31.5, r4 =    34.4,
        rk2 =  50.0, rk3 =  50.0,                                  &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 =   -33.3, r2 =   -28.95, r3 =  -20.25, r4 =  -15.9,
        rk2 =  50.0, rk3 =  50.0,                                  &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 =  -0.6, r2 =  5.35, r3 =   17.25, r4 =    23.2,
        rk2 =  50.0, rk3 =  50.0,                                  &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 =  -4.1, r2 =  1.15, r3 =   11.65, r4 =   16.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end

#       G4   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 =  -31, r2 =  -26.75, r3 =   -18.25, r4 =   -14,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       G4  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 =  25, r2 =  27.75, r3 =   33.25, r4 =    36,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       G4   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 =   -35.2, r2 =   -31.05, r3 =  -22.75, r4 =   -18.6,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       G4   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 =  1.5, r2 =  7.3, r3 =   18.9, r4 =    24.7,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       G4   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 =  -4.6, r2 =  0.6, r3 =   11, r4 =   16.2,
        rk2 =  50.0, rk3 =  50.0,                                  &end

#       aT5   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 =  1.3, r2 =  4.95, r3 =   12.25, r4 =   15.9,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       aT5  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 =   -3, r2 =  2.45, r3 =   13.35, r4 =    18.8,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       aT5   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 5, 5, 5, 5, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =   -31.7, r2 =   -26.5, r3 =   -16.1, r4 =   -10.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       aT5   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 =  20, r2 =  23.35, r3 =   30.05, r4 =    33.4,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       aT5   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 =  -30.1, r2 =  -25.95, r3 =   -17.65, r4 =   -13.5,
        rk2 =  50.0, rk3 =  50.0,                                  &end

#       G6   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 =  -18.5, r2 =  -10.6, r3 =   5.2, r4 =   13.1,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       G6  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 =  -21.6, r2 =  -14.9, r3 =   -1.5, r4 =    5.2,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       G6   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 =   10.1, r2 =   13.05, r3 =   18.95, r4 =   21.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       G6   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 =  -27.3, r2 =  -22.5, r3 =   -12.9, r4 =    -8.1,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       G6   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 =  -0.8, r2 =  5.9, r3 =   19.3, r4 =   26,
        rk2 =  50.0, rk3 =  50.0,                                  &end

#       C7   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 =  -15.5, r2 =  -7.2, r3 =   9.4, r4 =   17.7,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       C7  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 =  -30.4, r2 =  -23.2, r3 =   -8.8, r4 =    -1.6,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       C7   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 =   18, r2 =   21.4, r3 =   28.2, r4 =   31.6,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       C7   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 =  -34.5, r2 =  -29.3, r3 =   -18.9, r4 =   -13.7,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       C7   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 =  0.4, r2 =   7.3, r3 =   21.1, r4 =   28,
        rk2 =  50.0, rk3 =  50.0,                                  &end

#       T8   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 =  -21.7, r2 =  -18.65, r3 =   -12.55, r4 =   -9.5,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       T8  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 =  5.1, r2 =  6.65, r3 =   9.75, r4 =   11.3,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       T8   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 =   -5.8, r2 =   -1.75, r3 =   6.35, r4 =   10.4,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       T8   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 =  -21.9, r2 =  -16.9, r3 =   -6.9, r4 =    -1.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       T8   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 =   8.9, r2 =   12.95, r3 =   21.05, r4 =    25.1,
        rk2 =  50.0, rk3 =  50.0,                                  &end

#       C9   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 =  -23.2, r2 =  -20.7, r3 =   -15.7, r4 =   -13.2,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       C9  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 =   4.2, r2 =   6.5, r3 =   11.1, r4 =    13.4,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       C9   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 =   -5.9, r2 =   -1, r3 =   8.8, r4 =   13.7,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       C9   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 =   -26.4, r2 =  -20.8, r3 =   -9.6, r4 =    -4,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       C9   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 =   12.3, r2 =  16.45, r3 =   24.75, r4 =   28.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end


# Endocyclic torsion angle restraints for the ribose sugars in the
# alphaT DNA/RNA nonamer hybrid.  Limits:  Pn =  -45 to 45; phi = 38;  
# (see van Wijk et al., 1993; also see makeANG_RST script (uses phi = 38.5))
# k = 50; 5 degree parabolic windows.


#       g10   NU0     C4'-O4'-C1'-C2'
 &rst   iat = 10, 10, 10, 10, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
        r1 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       g10  NU1     O4'-C1'-C2'-C3'
 &rst   iat = 10, 10, 10, 10, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
        r1 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       g10   NU2     C1'-C2'-C3'-C4'
 &rst   iat = 10, 10, 10, 10, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
        r1 =   21.8, r2 =   26.8, r3 =   38, r4 =   43,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       g10   NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 10, 10, 10, 10, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
        r1 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       g10   NU4     C3'-C4'-O4'-C1' 
 &rst   iat = 10, 10, 10, 10, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
        r1 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end

#       a11   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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       a11  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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       a11   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 =   21.8, r2 =   26.8, r3 =   38, r4 =   43,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       a11   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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       a11   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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end

#       g12   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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       g12  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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       g12   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 =   21.8, r2 =   26.8, r3 =   38, r4 =   43,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       g12   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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       g12   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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end

#       c13   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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       c13  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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       c13   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 =   21.8, r2 =   26.8, r3 =   38, r4 =   43,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       c13   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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       c13   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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 =  50.0, rk3 =  50.0,                                  &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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 = 50.0, rk3 =  50.0,                                  &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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &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 =   21.8, r2 =   26.8, r3 =   38, r4 =   43,
        rk2 =  50.0, rk3 =  50.0,                                  &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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end

#       c15   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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       c15  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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       c15   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 =   21.8, r2 =   26.8, r3 =   38, r4 =   43,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       c15   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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       c15   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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end

#       c16   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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       c16  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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       c16   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 =   21.8, r2 =   26.8, r3 =   38, r4 =   43,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       c16   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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       c16   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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end

#       a17   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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       a17  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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       a17   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 =   21.8, r2 =   26.8, r3 =   38, r4 =   43,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       a17   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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       a17   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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end

#       u18   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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 = 50.0, rk3 =  50.0,                                  &end
#       u18  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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       u18   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 =   21.8, r2 =   26.8, r3 =   38, r4 =   43,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       u18   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 =  -42.5, r2 =  -37.5, r3 =   -5.9, r4 =    -0.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end
#       u18   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 =  -22.3, r2 =  -17.3, r3 =   33.9, r4 =   38.9,
        rk2 =  50.0, rk3 =  50.0,                                  &end


# below are heavy atom W-C base pair restraints
# G-C base pairs: 3-16,4-15,6-13,12-7,10-9:
 &rst  iat =  3,  16, 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,  16, 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,  16, 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 =  4,  15, 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 =  4,  15, 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 =  4,  15, 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 =  6,  13, 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 =  6,  13, 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 =  6,  13, 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 =  12,  7, 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 =  12,  7, 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 =  12,  7, 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 =  10,  9, 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 =  10,  9, 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 =  10,  9, 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/U base pairs: 1-18,17-2,11-8:
 &rst  iat =  1,  18, 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 =  1,  18, 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 = 17,  2, 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 = 17,  2, 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 = 11,  8, 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 = 11,  8, 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

# A-alphaT base pair: 14-5: add 0.3 A to r3 and r4
 &rst  iat =  14,  5, 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,  5, 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

# G-C and A-U base pair angle restraints
 &rst  iat =  3,  16, 16, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  3,  3, 16, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  3,  3, 16, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  4,  15, 15, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  4,  4, 15, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  4,  4, 15, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  6,  13, 13, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  6,  6, 13, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  6,  6, 13, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  12, 7, 7, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  12,  12, 7, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  12,  12, 7, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  10,  9, 9, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  10,  10, 9, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  10,  10, 9, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  1,  18, 18, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  1,  1, 18, iresid = 1, atnam(1)='N6',atnam(2)='H61',
       atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  17,  2, 2, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  17,  17, 2, iresid = 1, atnam(1)='N6',atnam(2)='H61',
       atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  14,  5, 5, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  14,  14, 5, iresid = 1, atnam(1)='N6',atnam(2)='H61',
       atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  11,  8, 8, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  11,  11, 8, iresid = 1, atnam(1)='N6',atnam(2)='H61',
       atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end


#  broad torsion restraint for gamma of T5 (trans)

# torsion angle constraint number    5 gamma
 &rst  iat =  5,  5,  5,  5, 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









 Entry H atom name         Submitted Coord H atom name
    1   1H5*    A   1          1H5*        A   1   5.622  -8.753 -11.965
    2   2H5*    A   1          2H5*        A   1   6.102  -9.229 -10.326
    3    H4*    A   1           H4*        A   1   7.913  -8.041 -11.407
    4    H3*    A   1           H3*        A   1   6.628  -7.128  -8.927
    5    H1*    A   1           H1*        A   1   7.962  -4.748 -12.146
    6    H8     A   1           H8         A   1   4.617  -5.587 -11.799
    7   1H6     A   1          1H6         A   1   3.216   0.515 -11.861
    8   2H6     A   1          2H6         A   1   2.524  -1.118 -11.892
    9    H2     A   1           H2         A   1   7.563   0.021 -11.320
   10    H5T    A   1           H5T        A   1   3.968  -8.346 -10.378
   11   1H2*    A   1          1H2*        A   1   6.618  -4.807  -9.481
   12   2H2*    A   1          2H2*        A   1   8.388  -4.759  -9.793
   13   1H5*    T   2          1H5*        T   2  10.605  -5.163  -9.003
   14   2H5*    T   2          2H5*        T   2  11.457  -5.490  -7.481
   15    H4*    T   2           H4*        T   2  11.433  -3.089  -7.982
   16    H3*    T   2           H3*        T   2  10.554  -4.231  -5.494
   17   1H2*    T   2          1H2*        T   2   8.309  -3.357  -5.585
   18   2H2*    T   2          2H2*        T   2   9.066  -1.806  -5.204
   19    H1*    T   2           H1*        T   2   9.174  -1.063  -7.492
   20    H3     T   2           H3         T   2   5.090   0.247  -8.538
   21   1H5M    T   2          1H5M        T   2   4.644  -4.972  -6.907
   22   2H5M    T   2          2H5M        T   2   3.393  -3.767  -6.612
   23   3H5M    T   2          3H5M        T   2   3.584  -4.410  -8.242
   24    H6     T   2           H6         T   2   6.865  -3.980  -7.073
   25   1H5*    G   3          1H5*        G   3  11.335   0.399  -5.875
   26   2H5*    G   3          2H5*        G   3  12.335   0.887  -4.495
   27    H4*    G   3           H4*        G   3  10.854   2.682  -4.959
   28    H3*    G   3           H3*        G   3  10.757   1.473  -2.419
   29    H1*    G   3           H1*        G   3   7.925   3.056  -4.358
   30    H8     G   3           H8         G   3   7.335  -0.785  -4.285
   31    H1     G   3           H1         G   3   2.261   2.872  -5.744
   32   1H2     G   3          1H2         G   3   2.788   5.015  -5.268
   33   2H2     G   3          2H2         G   3   4.474   5.401  -4.823
   34   1H2*    G   3          1H2*        G   3   8.589   0.677  -2.614
   35   2H2*    G   3          2H2*        G   3   8.241   2.362  -2.121
   36   1H5*    G   4          1H5*        G   4   8.549   5.714  -3.088
   37   2H5*    G   4          2H5*        G   4   9.203   6.696  -1.764
   38    H4*    G   4           H4*        G   4   6.970   7.395  -1.965
   39    H3*    G   4           H3*        G   4   7.758   6.242   0.433
   40    H1*    G   4           H1*        G   4   4.317   6.030  -1.321
   41    H8     G   4           H8         G   4   5.999   2.476  -1.541
   42    H1     G   4           H1         G   4  -0.262   2.845  -2.966
   43   1H2     G   4          1H2         G   4  -0.956   4.957  -2.648
   44   2H2     G   4          2H2         G   4   0.217   6.205  -2.167
   45   1H2*    G   4          1H2*        G   4   6.428   4.304   0.081
   46   2H2*    G   4          2H2*        G   4   5.174   5.324   0.812
   47   1H5*  T3P   5          1H5*        X   5   2.585  10.208   3.488
   48   2H5*  T3P   5          2H5*        X   5   1.011   9.589   2.948
   49    H4*  T3P   5           H4*        X   5   3.433   7.892   3.562
   50    H3*  T3P   5           H3*        X   5   3.024   9.209   1.200
   51   1H2*  T3P   5          1H2*        X   5   1.056   8.234   0.309
   52   2H2*  T3P   5          2H2*        X   5   2.166   6.853  -0.016
   53    H1*  T3P   5           H1*        X   5  -0.029   6.951   1.866
   54    H3   T3P   5           H3         X   5  -0.497   2.784   0.220
   55   1H5   T3P   5          1H5M        X   5   4.497   3.243   2.417
   56   2H5   T3P   5          2H5M        X   5   3.527   1.789   2.684
   57   3H5   T3P   5          3H5M        X   5   4.231   2.074   1.091
   58    H6   T3P   5           H6         X   5   3.152   5.227   2.208
   59   1H5*    G   6          1H5*        G   6  -1.680   9.549   3.238
   60   2H5*    G   6          2H5*        G   6  -2.450  10.108   4.740
   61    H4*    G   6           H4*        G   6  -3.967   8.542   3.804
   62    H3*    G   6           H3*        G   6  -2.546   7.558   6.161
   63    H1*    G   6           H1*        G   6  -4.193   5.620   2.948
   64    H8     G   6           H8         G   6  -0.780   5.769   4.318
   65    H1     G   6           H1         G   6  -2.898  -0.055   2.499
   66   1H2     G   6          1H2         G   6  -5.157   0.128   2.296
   67   2H2     G   6          2H2         G   6  -5.865   1.761   2.362
   68   1H2*    G   6          1H2*        G   6  -3.323   5.441   5.664
   69   2H2*    G   6          2H2*        G   6  -4.846   5.967   5.026
   70   1H5*    C   7          1H5*        C   7  -6.885   6.309   5.975
   71   2H5*    C   7          2H5*        C   7  -7.526   6.252   7.618
   72    H4*    C   7           H4*        C   7  -8.085   4.267   6.483
   73    H3*    C   7           H3*        C   7  -6.097   3.740   8.660
   74    H1*    C   7           H1*        C   7  -7.050   1.723   5.273
   75   1H4     C   7          1H4         C   7  -1.258  -0.693   5.716
   76   2H4     C   7          2H4         C   7  -0.521   0.852   6.161
   77    H5     C   7           H5         C   7  -1.901   2.788   6.619
   78    H6     C   7           H6         C   7  -4.409   3.607   6.585
   79   1H2*    C   7          1H2*        C   7  -6.198   1.451   7.979
   80   2H2*    C   7          2H2*        C   7  -7.893   1.532   7.387
   81   1H5*    T   8          1H5*        T   8  -9.837   1.296   8.408
   82   2H5*    T   8          2H5*        T   8 -10.610   1.304  10.007
   83    H4*    T   8           H4*        T   8 -10.490  -1.010   9.118
   84    H3*    T   8           H3*        T   8  -9.302  -0.027  11.591
   85   1H2*    T   8          1H2*        T   8  -7.435  -1.325  11.675
   86   2H2*    T   8          2H2*        T   8  -8.351  -2.832  11.288
   87    H1*    T   8           H1*        T   8  -7.879  -2.905   9.161
   88    H3     T   8           H3         T   8  -3.476  -3.172   8.546
   89   1H5M    T   8          1H5M        T   8  -4.571   1.719  10.710
   90   2H5M    T   8          2H5M        T   8  -2.937   1.017  10.748
   91   3H5M    T   8          3H5M        T   8  -3.546   1.745   9.266
   92    H6     T   8           H6         T   8  -6.414   0.318  10.188
   93   1H5*    C   9          1H5*        C   9 -10.193  -4.527  11.428
   94   2H5*    C   9          2H5*        C   9 -10.743  -5.217  12.963
   95    H4*    C   9           H4*        C   9  -9.026  -6.613  12.091
   96    H3*    C   9           H3*        C   9  -8.297  -4.978  14.469
   97    H1*    C   9           H1*        C   9  -6.147  -6.600  11.514
   98   1H4     C   9          1H4         C   9  -1.196  -2.723  11.597
   99   2H4     C   9          2H4         C   9  -2.104  -1.388  12.311
  100    H5     C   9           H5         C   9  -4.413  -1.659  12.974
  101    H6     C   9           H6         C   9  -6.383  -3.317  12.880
  102    H3T    C   9           H3T        C   9  -8.237  -7.151  15.340
  103   1H2*    C   9          1H2*        C   9  -5.921  -5.448  14.217
  104   2H2*    C   9          2H2*        C   9  -6.241  -7.133  13.685
  105   1H5*    G  10          1H5*        G  10   7.859  -9.157  10.201
  106   2H5*    G  10          2H5*        G  10   7.442  -7.845  11.341
  107    H4*    G  10           H4*        G  10   5.877 -10.300  11.393
  108    H3*    G  10           H3*        G  10   5.528  -8.175   9.281
  109    H1*    G  10           H1*        G  10   3.166  -8.937  12.234
  110    H8     G  10           H8         G  10   5.010  -5.942  11.175
  111    H1     G  10           H1         G  10  -1.346  -5.130  11.317
  112   1H2     G  10          1H2         G  10  -2.302  -7.158  11.342
  113   2H2     G  10          2H2         G  10  -1.268  -8.579  11.617
  114    H5T    G  10           H5T        G  10   7.592  -9.334  13.035
  115   1H2*    G  10          1H2*        G  10   3.196  -8.184   9.611
  116   HO2*    G  10          HO2*        G  10   2.236 -10.109   9.745
  117   1H5*    A  11          1H5*        A  11   3.155 -11.784   8.405
  118   2H5*    A  11          2H5*        A  11   2.991 -12.022   6.659
  119    H4*    A  11           H4*        A  11   0.791 -11.950   7.842
  120    H3*    A  11           H3*        A  11   1.384  -9.735   5.863
  121    H1*    A  11           H1*        A  11  -0.979  -9.368   8.814
  122    H8     A  11           H8         A  11   2.233  -7.766   7.767
  123   1H6     A  11          1H6         A  11  -1.205  -2.524   8.430
  124   2H6     A  11          2H6         A  11   0.442  -3.134   8.250
  125    H2     A  11           H2         A  11  -3.914  -5.975   8.293
  126   1H2*    A  11          1H2*        A  11  -0.987  -9.200   6.146
  127   HO2*    A  11          HO2*        A  11  -2.428 -10.516   6.941
  128   1H5*    G  12          1H5*        G  12  -2.296 -11.676   4.765
  129   2H5*    G  12          2H5*        G  12  -2.522 -11.658   3.006
  130    H4*    G  12           H4*        G  12  -4.377 -10.470   4.188
  131    H3*    G  12           H3*        G  12  -2.521  -8.754   2.526
  132    H1*    G  12           H1*        G  12  -4.505  -7.607   5.550
  133    H8     G  12           H8         G  12  -0.868  -7.589   4.505
  134    H1     G  12           H1         G  12  -3.505  -1.808   5.394
  135   1H2     G  12          1H2         G  12  -5.742  -2.052   5.445
  136   2H2     G  12          2H2         G  12  -6.419  -3.699   5.540
  137   1H2*    G  12          1H2*        G  12  -3.970  -6.962   2.925
  138   HO2*    G  12          HO2*        G  12  -6.043  -7.157   3.269
  139   1H5*    C  13          1H5*        C  13  -6.613  -8.263   1.229
  140   2H5*    C  13          2H5*        C  13  -6.727  -7.933  -0.505
  141    H4*    C  13           H4*        C  13  -7.780  -6.151   0.941
  142    H3*    C  13           H3*        C  13  -5.421  -5.378  -0.786
  143    H1*    C  13           H1*        C  13  -6.460  -3.681   2.420
  144   1H4     C  13          1H4         C  13  -0.766  -1.108   2.316
  145   2H4     C  13          2H4         C  13   0.005  -2.660   2.006
  146    H5     C  13           H5         C  13  -1.292  -4.660   1.472
  147    H6     C  13           H6         C  13  -3.589  -5.557   1.327
  148   1H2*    C  13          1H2*        C  13  -5.918  -3.116  -0.163
  149   HO2*    C  13          HO2*        C  13  -7.875  -2.510   0.170
  150   1H5*    A  14          1H5*        A  14  -9.099  -3.165  -1.748
  151   2H5*    A  14          2H5*        A  14  -9.191  -2.687  -3.456
  152    H4*    A  14           H4*        A  14  -9.354  -0.739  -1.855
  153    H3*    A  14           H3*        A  14  -6.980  -0.837  -3.741
  154    H1*    A  14           H1*        A  14  -6.840   0.752  -0.316
  155    H8     A  14           H8         A  14  -5.230  -2.189  -2.050
  156   1H6     A  14          1H6         A  14   0.045   0.583  -0.217
  157   2H6     A  14          2H6         A  14  -0.681  -0.916  -0.791
  158    H2     A  14           H2         A  14  -3.216   3.588  -0.127
  159   1H2*    A  14          1H2*        A  14  -6.385   1.326  -2.885
  160   HO2*    A  14          HO2*        A  14  -7.831   2.674  -2.235
  161   1H5*    C  15          1H5*        C  15  -8.965   2.912  -4.351
  162   2H5*    C  15          2H5*        C  15  -8.842   3.494  -6.026
  163    H4*    C  15           H4*        C  15  -7.682   5.010  -4.387
  164    H3*    C  15           H3*        C  15  -5.896   3.557  -6.354
  165    H1*    C  15           H1*        C  15  -4.817   4.509  -2.881
  166   1H4     C  15          1H4         C  15  -0.316   0.397  -3.732
  167   2H4     C  15          2H4         C  15  -1.374  -0.827  -4.459
  168    H5     C  15           H5         C  15  -3.700  -0.193  -5.179
  169    H6     C  15           H6         C  15  -5.378   1.569  -4.983
  170   1H2*    C  15          1H2*        C  15  -4.079   4.896  -5.463
  171   HO2*    C  15          HO2*        C  15  -4.374   6.709  -4.433
  172   1H5*    C  16          1H5*        C  16  -5.165   7.724  -6.582
  173   2H5*    C  16          2H5*        C  16  -4.674   8.271  -8.197
  174    H4*    C  16           H4*        C  16  -2.935   8.710  -6.440
  175    H3*    C  16           H3*        C  16  -2.200   6.706  -8.579
  176    H1*    C  16           H1*        C  16  -0.829   6.631  -5.122
  177   1H4     C  16          1H4         C  16   0.918   0.898  -6.612
  178   2H4     C  16          2H4         C  16  -0.615   0.487  -7.405
  179    H5     C  16           H5         C  16  -2.319   2.240  -7.796
  180    H6     C  16           H6         C  16  -2.842   4.630  -7.383
  181   1H2*    C  16          1H2*        C  16   0.041   6.805  -7.649
  182   HO2*    C  16          HO2*        C  16   0.716   8.333  -6.306
  183   1H5*    A  17          1H5*        A  17   0.682   9.903  -8.355
  184   2H5*    A  17          2H5*        A  17   1.225  10.411  -9.965
  185    H4*    A  17           H4*        A  17   3.142   9.775  -8.494
  186    H3*    A  17           H3*        A  17   2.599   8.142 -10.996
  187    H1*    A  17           H1*        A  17   4.290   6.924  -7.587
  188    H8     A  17           H8         A  17   1.222   6.273  -9.597
  189   1H6     A  17          1H6         A  17   2.819   0.222  -8.907
  190   2H6     A  17          2H6         A  17   1.463   1.296  -9.285
  191    H2     A  17           H2         A  17   6.312   2.756  -8.110
  192   1H2*    A  17          1H2*        A  17   4.388   6.746 -10.340
  193   HO2*    A  17          HO2*        A  17   6.176   7.746  -9.847
  194   1H5*    U  18          1H5*        U  18   6.785   9.641 -10.985
  195   2H5*    U  18          2H5*        U  18   7.356   9.910 -12.647
  196    H4*    U  18           H4*        U  18   8.691   8.124 -11.398
  197    H3*    U  18           H3*        U  18   7.072   7.345 -13.815
  198    H1*    U  18           H1*        U  18   7.997   5.222 -10.953
  199    H3     U  18           H3         U  18   5.291   1.651 -11.522
  200    H5     U  18           H5         U  18   2.955   4.805 -12.961
  201    H6     U  18           H6         U  18   4.923   6.305 -12.730
  202    H3T    U  18           H3T        U  18   9.749   6.993 -13.675
  203   1H2*    U  18          1H2*        U  18   7.647   5.233 -13.776
  204   HO2*    U  18          HO2*        U  18   9.556   4.499 -12.593