*HEADER    DNA                                     04-JAN-04   1S0T              
*TITLE     SOLUTION STRUCTURE OF A DNA DUPLEX CONTAINING AN ALPHA-               
*TITLE    2 ANOMERIC ADENOSINE: INSIGHTS INTO SUBSTRATE RECOGNITION BY           
*TITLE    3 ENDONUCLEASE IV                                                      
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*GP*TP*CP*CP*(A3A)P*CP*GP*AP*CP*G)-3';                
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MOL_ID: 2;                                                           
*COMPND   6 MOLECULE: 5'-D(*CP*GP*TP*CP*GP*TP*GP*GP*AP*C)-3';                    
*COMPND   7 CHAIN: B;                                                            
*COMPND   8 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE CORE OF THE SEQUENCE CORRESPONDS TO THE           
*SOURCE   4 RECOGNITION SITE OF E. COLI ENDONUCLEASE IV;                         
*SOURCE   5 MOL_ID: 2;                                                           
*SOURCE   6 SYNTHETIC: YES                                                       
*KEYWDS    DNA DOUBLE HELIX WITH ENLARGED MINER GROOVE AND HELICAL KINK          
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    J.M.ARAMINI, S.H.CLEAVER, R.T.PON, R.P.CUNNINGHAM,                    
*AUTHOR   2 M.W.GERMANN                                                          
*REVDAT   1   20-APR-04 1S0T    0                                                
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# alphaA decamer restraints:  3rd cycle
# included some broad BB restraints in region of lesion
# added endocyclic nu's for C6!

# good RANDMARDI distance restraints (192)
# distance constraint number   1
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.510, r2 = 2.510, r3 = 2.600, r4 = 4.600,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   2
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.840, r2 = 2.840, r3 = 3.010, r4 = 5.010,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   3
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.840, r2 = 2.840, r3 = 2.960, r4 = 4.960,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.370, r2 = 3.370, r3 = 3.880, r4 = 5.880,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   5
 &rst  iat = -1 ,  13, ir6=1,
       igr1 =  49,  50,  51,
       r1 = 1.830, r2 = 3.830, r3 = 3.910, r4 = 5.910,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   6
 &rst  iat = -1 ,  29,
       igr1 =  49,  50,  51,
       r1 = 1.500, r2 = 3.500, r3 = 3.700, r4 = 5.700,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   7
 &rst  iat = -1 ,  30,
       igr1 =  49,  50,  51,
       r1 = 1.730, r2 = 3.730, r3 = 4.020, r4 = 6.020,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   8
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.760, r2 = 3.760, r3 = 4.400, r4 = 6.400,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   9
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.850, r2 = 3.850, r3 = 4.490, r4 = 6.490,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  10
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.030, r2 = 2.030, r3 = 2.120, r4 = 4.120,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  11
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 1.100, r2 = 3.100, r3 = 3.290, r4 = 5.290,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  12
 &rst  iat =  80, -1 ,
       igr2 =  49,  50,  51,
       r1 = 2.500, r2 = 4.500, r3 = 4.880, r4 = 6.880,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  13
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.060, r2 = 2.060, r3 = 2.130, r4 = 4.130,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  14
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 0.920, r2 = 2.920, r3 = 3.150, r4 = 5.150,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  15
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 0.600, r2 = 2.600, r3 = 2.710, r4 = 4.710,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  16
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.410, r2 = 3.410, r3 = 3.530, r4 = 5.530,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  17
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.640, r2 = 3.640, r3 = 4.000, r4 = 6.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  18
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.450, r2 = 3.450, r3 = 3.630, r4 = 5.630,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  19
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 1.010, r2 = 3.010, r3 = 3.150, r4 = 5.150,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  20
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 1.550, r2 = 3.550, r3 = 3.720, r4 = 5.720,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  21
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.840, r2 = 2.840, r3 = 2.980, r4 = 4.980,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  22
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 1.700, r2 = 3.700, r3 = 4.010, r4 = 6.010,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  23
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.320, r2 = 3.320, r3 = 3.500, r4 = 5.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  24
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 2.400, r2 = 4.400, r3 = 4.920, r4 = 6.920,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  25
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.200, r2 = 3.200, r3 = 3.780, r4 = 5.780,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  26
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.410, r2 = 2.410, r3 = 2.450, r4 = 4.450,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  27
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.640, r2 = 3.640, r3 = 3.980, r4 = 5.980,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  28
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.220, r2 = 3.220, r3 = 3.400, r4 = 5.400,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  29
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.270, r2 = 2.270, r3 = 2.340, r4 = 4.340,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  30
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.000, r2 = 4.000, r3 = 4.630, r4 = 6.630,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  31
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.480, r2 = 4.480, r3 = 5.350, r4 = 7.350,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  32
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 1.480, r2 = 3.480, r3 = 3.640, r4 = 5.640,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  33
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.830, r2 = 2.830, r3 = 2.950, r4 = 4.950,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  34
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.700, r2 = 2.700, r3 = 2.770, r4 = 4.770,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  35
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.660, r2 = 3.660, r3 = 4.270, r4 = 6.270,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  36
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.670, r2 = 3.670, r3 = 4.380, r4 = 6.380,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  37
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.990, r2 = 3.990, r3 = 4.880, r4 = 6.880,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  38
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.080, r2 = 2.080, r3 = 2.160, r4 = 4.160,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  39
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.860, r2 = 2.860, r3 = 3.500, r4 = 5.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  40
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.070, r2 = 3.070, r3 = 3.170, r4 = 5.170,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  41
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H8',atnam(2)='H8',
       r1 = 1.710, r2 = 3.710, r3 = 4.580, r4 = 6.580,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  42
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 1.910, r2 = 3.910, r3 = 4.780, r4 = 6.780,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  43
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.570, r2 = 2.570, r3 = 2.680, r4 = 4.680,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  44
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.590, r2 = 3.590, r3 = 4.000, r4 = 6.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  45
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.680, r2 = 3.680, r3 = 4.110, r4 = 6.110,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  46
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.580, r2 = 3.580, r3 = 3.970, r4 = 5.970,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  47
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.940, r2 = 2.940, r3 = 3.310, r4 = 5.310,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  48
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.690, r2 = 3.690, r3 = 4.420, r4 = 6.420,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  49
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.010, r2 = 4.010, r3 = 5.090, r4 = 7.090,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  50
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.170, r2 = 4.170, r3 = 4.920, r4 = 6.920,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  51
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.400, r2 = 2.400, r3 = 2.480, r4 = 4.480,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  52
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 1.340, r2 = 3.340, r3 = 3.460, r4 = 5.460,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  53
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.680, r2 = 3.680, r3 = 4.320, r4 = 6.320,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  54
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.180, r2 = 2.180, r3 = 2.230, r4 = 4.230,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  55
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.920, r2 = 2.920, r3 = 3.440, r4 = 5.440,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  56
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 1.740, r2 = 3.740, r3 = 4.910, r4 = 6.910,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  57
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.110, r2 = 3.110, r3 = 3.420, r4 = 5.420,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  58
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.910, r2 = 2.910, r3 = 3.070, r4 = 5.070,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  59
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.310, r2 = 3.310, r3 = 3.620, r4 = 5.620,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  60
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.150, r2 = 2.150, r3 = 2.300, r4 = 4.300,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  61
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.890, r2 = 2.890, r3 = 3.010, r4 = 5.010,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  62
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.340, r2 = 2.340, r3 = 2.390, r4 = 4.390,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  63
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.740, r2 = 3.740, r3 = 4.120, r4 = 6.120,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  64
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.100, r2 = 3.100, r3 = 3.280, r4 = 5.280,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  65
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.130, r2 = 2.130, r3 = 2.200, r4 = 4.200,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  66
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.300, r2 = 3.300, r3 = 4.060, r4 = 6.060,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  67
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.180, r2 = 4.180, r3 = 5.400, r4 = 7.400,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  68
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.520, r2 = 3.520, r3 = 4.360, r4 = 6.360,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  69
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.570, r2 = 2.570, r3 = 2.640, r4 = 4.640,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  70
 &rst  iat = -1 , 357,
       igr1 = 393, 394, 395,
       r1 = 1.610, r2 = 3.610, r3 = 3.700, r4 = 5.700,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  71
 &rst  iat = -1 , 371,
       igr1 = 393, 394, 395,
       r1 = 2.520, r2 = 4.520, r3 = 5.090, r4 = 7.090,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  72
 &rst  iat = -1 , 373,
       igr1 = 393, 394, 395,
       r1 = 1.430, r2 = 3.430, r3 = 3.590, r4 = 5.590,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  73
 &rst  iat = -1 , 374,
       igr1 = 393, 394, 395,
       r1 = 1.380, r2 = 3.380, r3 = 3.480, r4 = 5.480,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  74
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.630, r2 = 3.630, r3 = 4.360, r4 = 6.360,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  75
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.080, r2 = 2.080, r3 = 2.190, r4 = 4.190,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  76
 &rst  iat = 405, -1 ,
       igr2 = 393, 394, 395,
       r1 = 2.210, r2 = 4.210, r3 = 5.440, r4 = 7.440,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  77
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.070, r2 = 3.070, r3 = 3.890, r4 = 5.890,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  78
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.870, r2 = 2.870, r3 = 3.240, r4 = 5.240,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  79
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.560, r2 = 2.560, r3 = 2.650, r4 = 4.650,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  80
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H5',atnam(2)='H6',
       r1 = 1.610, r2 = 3.610, r3 = 3.840, r4 = 5.840,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  81
 &rst  iat = 424, -1 ,
       igr2 = 393, 394, 395,
       r1 = 2.520, r2 = 4.520, r3 = 4.760, r4 = 6.760,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  82
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.090, r2 = 2.090, r3 = 2.150, r4 = 4.150,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  83
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 1.540, r2 = 3.540, r3 = 4.350, r4 = 6.350,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  84
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.150, r2 = 3.150, r3 = 3.700, r4 = 5.700,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  85
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.760, r2 = 2.760, r3 = 2.950, r4 = 4.950,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  86
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.600, r2 = 3.600, r3 = 4.390, r4 = 6.390,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  87
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.130, r2 = 2.130, r3 = 2.260, r4 = 4.260,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  88
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.990, r2 = 2.990, r3 = 4.050, r4 = 6.050,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  89
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 1.840, r2 = 3.840, r3 = 4.770, r4 = 6.770,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  90
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.540, r2 = 4.540, r3 = 5.240, r4 = 7.240,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  91
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.220, r2 = 3.220, r3 = 3.770, r4 = 5.770,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  92
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.590, r2 = 2.590, r3 = 2.680, r4 = 4.680,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  93
 &rst  iat = -1 , 452,
       igr1 = 488, 489, 490,
       r1 = 1.630, r2 = 3.630, r3 = 3.720, r4 = 5.720,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  94
 &rst  iat = -1 , 466,
       igr1 = 488, 489, 490,
       r1 = 2.740, r2 = 4.740, r3 = 5.160, r4 = 7.160,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  95
 &rst  iat = -1 , 468,
       igr1 = 488, 489, 490,
       r1 = 1.750, r2 = 3.750, r3 = 4.120, r4 = 6.120,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  96
 &rst  iat = -1 , 469,
       igr1 = 488, 489, 490,
       r1 = 1.850, r2 = 3.850, r3 = 4.210, r4 = 6.210,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  97
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.230, r2 = 2.230, r3 = 2.330, r4 = 4.330,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  98
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 1.610, r2 = 3.610, r3 = 3.930, r4 = 5.930,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  99
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.530, r2 = 3.530, r3 = 4.120, r4 = 6.120,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 100
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.500, r2 = 3.500, r3 = 3.980, r4 = 5.980,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 101
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.110, r2 = 3.110, r3 = 3.200, r4 = 5.200,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 102
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.520, r2 = 2.520, r3 = 2.600, r4 = 4.600,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 103
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.590, r2 = 3.590, r3 = 3.940, r4 = 5.940,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 104
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.730, r2 = 3.730, r3 = 4.330, r4 = 6.330,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 105
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.900, r2 = 2.900, r3 = 3.180, r4 = 5.180,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 106
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.760, r2 = 3.760, r3 = 4.440, r4 = 6.440,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 107
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.200, r2 = 4.200, r3 = 5.250, r4 = 7.250,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 108
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 1.980, r2 = 3.980, r3 = 4.580, r4 = 6.580,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 109
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.900, r2 = 2.900, r3 = 3.450, r4 = 5.450,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 110
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.390, r2 = 2.390, r3 = 2.480, r4 = 4.480,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 111
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.080, r2 = 3.080, r3 = 3.550, r4 = 5.550,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 112
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 1.360, r2 = 3.360, r3 = 3.470, r4 = 5.470,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 113
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.140, r2 = 3.140, r3 = 3.850, r4 = 5.850,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 114
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.810, r2 = 3.810, r3 = 4.830, r4 = 6.830,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 115
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.520, r2 = 3.520, r3 = 4.240, r4 = 6.240,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 116
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.020, r2 = 3.020, r3 = 3.210, r4 = 5.210,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 117
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.110, r2 = 2.110, r3 = 2.250, r4 = 4.250,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 118
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.320, r2 = 3.320, r3 = 3.470, r4 = 5.470,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 119
 &rst  iat =  1,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.540, r2 = 3.540, r3 = 3.780, r4 = 5.780,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 120
 &rst  iat =  10, -1 ,
       igr2 =  49,  50,  51,
       r1 = 2.690, r2 = 4.690, r3 = 5.370, r4 = 7.370,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 121
 &rst  iat =  2,  2, 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 122
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 1.920, r2 = 3.920, r3 = 4.460, r4 = 6.460,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 123
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.600, r2 = 3.600, r3 = 4.380, r4 = 6.380,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 124
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.650, r2 = 3.650, r3 = 4.320, r4 = 6.320,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 125
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.320, r2 = 3.320, r3 = 3.760, r4 = 5.760,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 126
 &rst  iat =  3,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.380, r2 = 3.380, r3 = 3.670, r4 = 5.670,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 127
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.600, r2 = 3.600, r3 = 4.040, r4 = 6.040,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 128
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.910, r2 = 3.910, r3 = 4.470, r4 = 6.470,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 129
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 0.510, r2 = 2.510, r3 = 2.570, r4 = 4.570,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 130
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.990, r2 = 2.990, r3 = 3.070, r4 = 5.070,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 131
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.670, r2 = 4.670, r3 = 5.910, r4 = 7.910,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 132
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.310, r2 = 3.310, r3 = 3.730, r4 = 5.730,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 133
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 2.080, r2 = 4.080, r3 = 5.040, r4 = 7.040,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 134
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.950, r2 = 2.950, r3 = 3.030, r4 = 5.030,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 135
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.610, r2 = 4.610, r3 = 5.550, r4 = 7.550,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 136
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.240, r2 = 3.240, r3 = 3.500, r4 = 5.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 137
 &rst  iat =  8,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 1.120, r2 = 3.120, r3 = 3.650, r4 = 5.650,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 138
 &rst  iat =  8,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 1.240, r2 = 3.240, r3 = 3.790, r4 = 5.790,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 139
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 1.560, r2 = 3.560, r3 = 4.430, r4 = 6.430,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 140
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.400, r2 = 3.400, r3 = 3.620, r4 = 5.620,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 141
 &rst  iat =  9, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.280, r2 = 3.280, r3 = 3.450, r4 = 5.450,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 142
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.730, r2 = 3.730, r3 = 4.610, r4 = 6.610,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 143
 &rst  iat =  9, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.260, r2 = 4.260, r3 = 5.190, r4 = 7.190,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 144
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.480, r2 = 3.480, r3 = 3.860, r4 = 5.860,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 145
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 2.000, r2 = 4.000, r3 = 4.590, r4 = 6.590,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 146
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.100, r2 = 3.100, r3 = 3.190, r4 = 5.190,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 147
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.620, r2 = 3.620, r3 = 3.980, r4 = 5.980,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 148
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.740, r2 = 3.740, r3 = 4.140, r4 = 6.140,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 149
 &rst  iat = 11, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.510, r2 = 3.510, r3 = 3.730, r4 = 5.730,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 150
 &rst  iat = 11, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.920, r2 = 2.920, r3 = 3.020, r4 = 5.020,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 151
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.490, r2 = 4.490, r3 = 5.340, r4 = 7.340,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 152
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.390, r2 = 3.390, r3 = 3.830, r4 = 5.830,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 153
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.400, r2 = 3.400, r3 = 3.830, r4 = 5.830,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 154
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.420, r2 = 3.420, r3 = 3.890, r4 = 5.890,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 155
 &rst  iat = 12, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.140, r2 = 3.140, r3 = 3.310, r4 = 5.310,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 156
 &rst  iat = 354, -1 ,
       igr2 = 393, 394, 395,
       r1 = 2.260, r2 = 4.260, r3 = 4.780, r4 = 6.780,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 157
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.990, r2 = 2.990, r3 = 3.150, r4 = 5.150,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 158
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.540, r2 = 3.540, r3 = 4.150, r4 = 6.150,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 159
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.800, r2 = 3.800, r3 = 4.550, r4 = 6.550,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 160
 &rst  iat = 13, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.580, r2 = 3.580, r3 = 4.020, r4 = 6.020,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 161
 &rst  iat = 14, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.260, r2 = 3.260, r3 = 3.460, r4 = 5.460,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 162
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.500, r2 = 3.500, r3 = 3.850, r4 = 5.850,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 163
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.510, r2 = 3.510, r3 = 4.180, r4 = 6.180,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 164
 &rst  iat = 15, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.510, r2 = 3.510, r3 = 3.890, r4 = 5.890,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 165
 &rst  iat = 449, -1 ,
       igr2 = 488, 489, 490,
       r1 = 2.930, r2 = 4.930, r3 = 5.780, r4 = 7.780,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 166
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.330, r2 = 4.330, r3 = 5.290, r4 = 7.290,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 167
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.300, r2 = 3.300, r3 = 3.810, r4 = 5.810,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 168
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.440, r2 = 3.440, r3 = 4.130, r4 = 6.130,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 169
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.990, r2 = 2.990, r3 = 3.120, r4 = 5.120,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 170
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.480, r2 = 3.480, r3 = 3.780, r4 = 5.780,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 171
 &rst  iat = 16, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.480, r2 = 3.480, r3 = 3.910, r4 = 5.910,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 172
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.020, r2 = 3.020, r3 = 3.090, r4 = 5.090,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 173
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.670, r2 = 3.670, r3 = 4.460, r4 = 6.460,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 174
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.290, r2 = 3.290, r3 = 3.690, r4 = 5.690,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 175
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.920, r2 = 2.920, r3 = 3.000, r4 = 5.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 176
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.970, r2 = 3.970, r3 = 4.620, r4 = 6.620,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 177
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.130, r2 = 3.130, r3 = 3.340, r4 = 5.340,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 178
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.320, r2 = 3.320, r3 = 3.840, r4 = 5.840,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 179
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.150, r2 = 2.150, r3 = 2.220, r4 = 4.220,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 180
 &rst  iat = 18, 19, iresid = 1, atnam(1)='H8',atnam(2)='H8',
       r1 = 2.450, r2 = 4.450, r3 = 5.470, r4 = 7.470,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 181
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 1.800, r2 = 3.800, r3 = 4.160, r4 = 6.160,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 182
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.910, r2 = 2.910, r3 = 2.990, r4 = 4.990,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 183
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.150, r2 = 4.150, r3 = 4.870, r4 = 6.870,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 184
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.720, r2 = 3.720, r3 = 4.530, r4 = 6.530,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 185
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.330, r2 = 3.330, r3 = 3.660, r4 = 5.660,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 186
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.630, r2 = 2.630, r3 = 2.700, r4 = 4.700,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 187
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 2.200, r2 = 4.200, r3 = 5.310, r4 = 7.310,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 188
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.900, r2 = 3.900, r3 = 4.490, r4 = 6.490,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 189
 &rst  iat = 14, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.650, r2 = 4.650, r3 = 5.640, r4 = 7.640,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 190
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.120, r2 = 4.120, r3 = 4.660, r4 = 6.660,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 191
 &rst  iat =  4,  5, iresid = 1, atnam(1)='H5',atnam(2)='H2',
       r1 = 2.110, r2 = 4.110, r3 = 4.310, r4 = 6.310,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 192
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.150, r2 = 3.150, r3 = 3.290, r4 = 5.290,
       rk2 =25.000, rk3 =25.000, &end

# bad RANDMARDI distance restraints and new 5' region restraints (33)
# distance constraint number   1
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.810, r2 = 3.810, r3 = 6.170, r4 = 8.170,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   2
 &rst  iat =  61, -1 ,
       igr2 =  49,  50,  51,
       r1 = 2.130, r2 = 4.130, r3 = 6.150, r4 = 8.150,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   3
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 1.840, r2 = 3.840, r3 = 5.760, r4 = 7.760,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   4
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 1.660, r2 = 3.660, r3 = 5.730, r4 = 7.730,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   5
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 1.740, r2 = 3.740, r3 = 5.530, r4 = 7.530,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   6
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.650, r2 = 3.650, r3 = 6.350, r4 = 8.350,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   7
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.440, r2 = 2.440, r3 = 4.830, r4 = 6.830,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   8
 &rst  iat =  62, -1 ,
       igr2 =  49,  50,  51,
       r1 = 2.770, r2 = 4.770, r3 = 6.900, r4 = 8.900,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   9
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.140, r2 = 3.140, r3 = 5.140, r4 = 7.140,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  10
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.000, r2 = 3.000, r3 = 4.970, r4 = 6.970,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  11
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.720, r2 = 2.720, r3 = 4.880, r4 = 6.880,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  12
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.730, r2 = 2.730, r3 = 5.640, r4 = 7.640,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  13
 &rst  iat = 501, -1 ,
       igr2 = 488, 489, 490,
       r1 = 2.550, r2 = 4.550, r3 = 6.860, r4 = 8.860,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  14
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.900, r2 = 2.900, r3 = 5.380, r4 = 7.380,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  15
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.470, r2 = 3.470, r3 = 5.380, r4 = 7.380,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  16
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 1.790, r2 = 3.790, r3 = 6.010, r4 = 8.010,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  17
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.500, r2 = 4.500, r3 = 6.710, r4 = 8.710,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  18
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.360, r2 = 3.360, r3 = 5.820, r4 = 7.820,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  19
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 2.690, r2 = 4.690, r3 = 6.550, r4 = 8.550,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  20
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.660, r2 = 3.660, r3 = 6.750, r4 = 8.750,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  21
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.220, r2 = 4.220, r3 = 6.900, r4 = 8.900,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  22
 &rst  iat =  27, -1 ,
       igr2 =  49,  50,  51,
       r1 = 3.010, r2 = 5.010, r3 = 7.280, r4 = 9.280,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  23
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H5''1',atnam(2)='H8',
       r1 = 0.610, r2 = 2.610, r3 = 2.870, r4 = 4.870,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  24
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H5''2',atnam(2)='H8',
       r1 = 1.180, r2 = 3.180, r3 = 4.960, r4 = 6.960,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  25
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 1.190, r2 = 3.190, r3 = 3.600, r4 = 5.600,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  26
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H5''1',
       r1 = 1.160, r2 = 3.160, r3 = 3.850, r4 = 5.850,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  27
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H5''2',
       r1 = 1.090, r2 = 3.090, r3 = 3.750, r4 = 5.750,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  28
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H5''1',atnam(2)='H1''',
       r1 = 1.050, r2 = 3.050, r3 = 3.630, r4 = 5.630,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  29
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H5''1',atnam(2)='H2''2',
       r1 = 0.750, r2 = 2.750, r3 = 4.070, r4 = 6.070,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  30
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H5''1',atnam(2)='H8',
       r1 = 1.850, r2 = 3.850, r3 = 5.380, r4 = 7.380,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  31
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H5''1',atnam(2)='H1''',
       r1 = 0.860, r2 = 2.860, r3 = 3.540, r4 = 5.540,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  32
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H5''1',atnam(2)='H8',
       r1 = 1.610, r2 = 3.610, r3 = 4.660, r4 = 6.660,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  33
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H5''2',atnam(2)='H8',
       r1 = 1.480, r2 = 3.480, r3 = 5.010, r4 = 7.010,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  34
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H5''1',atnam(2)='H1''',
       r1 = 1.010, r2 = 3.010, r3 = 3.690, r4 = 5.690,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  35
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H5''1',atnam(2)='H1''',
       r1 = 1.260, r2 = 3.260, r3 = 4.440, r4 = 6.440,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  36
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H5''2',atnam(2)='H1''',
       r1 = 1.250, r2 = 3.250, r3 = 4.320, r4 = 6.320,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  37
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H5''1',atnam(2)='H8',
       r1 = 1.490, r2 = 3.490, r3 = 5.040, r4 = 7.040,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  38
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H5''2',atnam(2)='H8',
       r1 = 1.500, r2 = 3.500, r3 = 4.860, r4 = 6.860,
       rk2 =25.000, rk3 =25.000, &end

# qualitative restraints from NOESY D2O (sequential; 20) 
# and low (< 33%) RANDMARDI D2O hits (3)
# distance constraint number   1
 &rst  iat =  2,  3, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   2
 &rst  iat =  2,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   3
 &rst  iat =  3, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   4
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   5
 &rst  iat =  3,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   6
 &rst  iat =  3,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   7
 &rst  iat =  2,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H5',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   8
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   9
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  10
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  11
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  12
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H2',atnam(2)='H5',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  13
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H8',atnam(2)='H5',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  14
 &rst  iat =  7,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  15
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  16
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  17
 &rst  iat = 16, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  18
 &rst  iat = 17, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  19
 &rst  iat = 17, 18, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  20
 &rst  iat = 17, 18, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  21
 &rst  iat = 406, -1 ,
       igr2 = 393, 394, 395,
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  22
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H5''2',atnam(2)='H1''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  23
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end

# RANDMARDI distances for exchangeables (31)  upper bounds only
# interresidue only!!
# distance constraint number   1
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H41',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.390, r4 = 5.390,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   2
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H42',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.490, r4 = 5.490,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   3
 &rst  iat = 12,  8, iresid = 1, atnam(1)='H1',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.600, r4 = 5.600,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   4
 &rst  iat = 12,  9, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 0.00, r2 = 2.000, r3 = 2.380, r4 = 4.380,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   5
 &rst  iat = 13,  8, iresid = 1, atnam(1)='H3',atnam(2)='H2',
       r1 = 0.000, r2 = 2.000, r3 = 2.550, r4 = 4.550,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   6
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H3',atnam(2)='H1',
       r1 = 0.00, r2 = 2.000, r3 = 3.480, r4 = 5.480,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   7
 &rst  iat = 14,  6, iresid = 1, atnam(1)='H41',atnam(2)='H42',
       r1 = 0.00, r2 = 2.000, r3 = 3.380, r4 = 5.380,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   8
 &rst  iat = 14,  6, iresid = 1, atnam(1)='H42',atnam(2)='H42',
       r1 = 0.00, r2 = 2.000, r3 = 4.160, r4 = 6.160,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   9
 &rst  iat = 15,  5, iresid = 1, atnam(1)='H1',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.690, r4 = 5.690,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  10
 &rst  iat = 15,  6, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 0.00, r2 = 2.000, r3 = 2.470, r4 = 4.470,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  11
 &rst  iat = 15,  6, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 0.00, r2 = 2.000, r3 = 3.730, r4 = 5.730,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  12
 &rst  iat = 17,  5, iresid = 1, atnam(1)='H1',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.470, r4 = 5.470,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  13
 &rst  iat = 18,  2, iresid = 1, atnam(1)='H1',atnam(2)='H3',
       r1 = 0.00, r2 = 2.000, r3 = 3.760, r4 = 5.760,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  14
 &rst  iat = 18,  3, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 0.00, r2 = 2.000, r3 = 2.400, r4 = 4.400,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  15
 &rst  iat = 18,  3, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 0.00, r2 = 2.000, r3 = 3.780, r4 = 5.780,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  16
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H1',atnam(2)='H1',
       r1 = 0.00, r2 = 2.000, r3 = 3.340, r4 = 5.340,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  17
 &rst  iat = 19,  2, iresid = 1, atnam(1)='H2',atnam(2)='H3',
       r1 = 0.00, r2 = 2.000, r3 = 2.540, r4 = 4.540,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  18
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H2',atnam(2)='H1',
       r1 = 0.00, r2 = 2.000, r3 = 3.290, r4 = 5.290,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  19
 &rst  iat = -1 ,  83,
       igr1 =  49,  50,  51,
       r1 = 0.00, r2 = 2.000, r3 = 5.420, r4 = 7.420,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  20
 &rst  iat = -1 ,  84,
       igr1 =  49,  50,  51,
       r1 = 0.00, r2 = 2.000, r3 = 3.750, r4 = 5.750,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  21
 &rst  iat =  4,  5, iresid = 1, atnam(1)='H41',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.400, r4 = 5.400,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  22
 &rst  iat =  4, 17, iresid = 1, atnam(1)='H41',atnam(2)='H1',
       r1 = 0.00, r2 = 2.000, r3 = 2.450, r4 = 4.450,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  23
 &rst  iat =  4,  5, iresid = 1, atnam(1)='H42',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.630, r4 = 5.630,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  24
 &rst  iat =  4, 17, iresid = 1, atnam(1)='H42',atnam(2)='H1',
       r1 = 0.00, r2 = 2.000, r3 = 3.980, r4 = 5.980,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  25
 &rst  iat =  7,  8, iresid = 1, atnam(1)='H1',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.510, r4 = 5.510,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  26
 &rst  iat =  7, 13, iresid = 1, atnam(1)='H1',atnam(2)='H3',
       r1 = 0.00, r2 = 2.000, r3 = 3.590, r4 = 5.590,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  27
 &rst  iat =  7, 14, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 0.00, r2 = 2.000, r3 = 2.380, r4 = 4.380,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  28
 &rst  iat =  7, 14, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 0.00, r2 = 2.000, r3 = 3.930, r4 = 5.930,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  29
 &rst  iat = -1 , 427,
       igr1 = 393, 394, 395,
       r1 = 0.00, r2 = 2.000, r3 = 4.760, r4 = 6.760,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  30
 &rst  iat = -1 , 428,
       igr1 = 393, 394, 395,
       r1 = 0.00, r2 = 2.000, r3 = 3.580, r4 = 5.580,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  31
 &rst  iat =  1, 20, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 0.00, r2 = 2.000, r3 = 3.240, r4 = 5.240,
       rk2 =20.000, rk3 =20.000, &end


# below are heavy atom W-C base pair restraints
# G-C base pairs: 1-20,18-3,17-4,15-6,7-14,12-9,10-11:
 &rst  iat =  1,  20, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  1,  20, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  1,  20, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  18,  3, 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 =  18,  3, 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 =  18,  3, 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 =  17,  4, 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 =  17,  4, 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 =  17,  4, 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 =  15,  6, 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 =  15,  6, 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 =  15,  6, 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 =  7,  14, 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 =  7,  14, 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 =  7,  14, 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,  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 =  12,  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 =  12,  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
 &rst  iat =  10,  11, 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,  11, 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,  11, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end

# A-T base pairs: 19-2,8-13:
 &rst  iat =  19,  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 =  19,  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 = 8,  13, 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 = 8,  13, iresid = 1, atnam(1)='N6',atnam(2)='O4',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end


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

 &rst  iat =  19,  2, 2, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  19,  19, 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 =   8, 13, 13, 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 =   8,  8, 13, 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


# endocyclic torsion angle restraints generated by my torsionrestraints program
# for non-terminal beta's except C6, P=130 to 180, fs = 100% (Altona equations)

#            NU0     C4'-O4'-C1'-C2'   -24.6 +/- 11.5
 &rst   iat = 2, 2, 2, 2, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
           r1 =  -46.1, r2 =  -36.1, r3 =  -13.1, r4 =   -3.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            NU1     O4'-C1'-C2'-C3'    35.3 +/- 3.0 
 &rst   iat = 2, 2, 2, 2, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
           r1 =   22.3, r2 =   32.3, r3 =  38.3, r4 = 48.3,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            NU2     C1'-C2'-C3'-C4'   -32.6 +/- 6.6 
 &rst   iat = 2, 2, 2, 2, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
           r1 =  -49.2, r2 =  -39.2, r3 =  -26.0, r4 =  -16.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            NU3     C2'-C3'-C4'-O4'    17.5 +/- 13.7 
 &rst   iat = 2, 2, 2, 2, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
           r1 =   -6.2, r2 =   3.8, r3 =  31.2, r4 = 41.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            NU4     C3'-C4'-O4'-C1'    4.4 +/- 15.6 
&rst   iat = 2, 2, 2, 2, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
           r1 =  -21.2, r2 =  -11.2, r3 =  20.0, r4 =   30.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end

#            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 =  -46.1, r2 =  -36.1, r3 =  -13.1, r4 =   -3.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =   22.3, r2 =   32.3, r3 =  38.3, r4 = 48.3,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -49.2, r2 =  -39.2, r3 =  -26.0, r4 =  -16.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            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 =   -6.2, r2 =   3.8, r3 =  31.2, r4 = 41.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -21.2, r2 =  -11.2, r3 =  20.0, r4 =   30.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end


#            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 =  -46.1, r2 =  -36.1, r3 =  -13.1, r4 =   -3.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =   22.3, r2 =   32.3, r3 =  38.3, r4 = 48.3,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -49.2, r2 =  -39.2, r3 =  -26.0, r4 =  -16.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            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 =   -6.2, r2 =   3.8, r3 =  31.2, r4 = 41.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -21.2, r2 =  -11.2, r3 =  20.0, r4 =   30.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end

#            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 =  -46.1, r2 =  -36.1, r3 =  -13.1, r4 =   -3.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =   22.3, r2 =   32.3, r3 =  38.3, r4 = 48.3,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -49.2, r2 =  -39.2, r3 =  -26.0, r4 =  -16.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            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 =   -6.2, r2 =   3.8, r3 =  31.2, r4 = 41.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -21.2, r2 =  -11.2, r3 =  20.0, r4 =   30.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end

#            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 =  -46.1, r2 =  -36.1, r3 =  -13.1, r4 =   -3.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =   22.3, r2 =   32.3, r3 =  38.3, r4 = 48.3,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -49.2, r2 =  -39.2, r3 =  -26.0, r4 =  -16.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            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 =   -6.2, r2 =   3.8, r3 =  31.2, r4 = 41.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -21.2, r2 =  -11.2, r3 =  20.0, r4 =   30.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end

#            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 =  -46.1, r2 =  -36.1, r3 =  -13.1, r4 =   -3.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =   22.3, r2 =   32.3, r3 =  38.3, r4 = 48.3,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -49.2, r2 =  -39.2, r3 =  -26.0, r4 =  -16.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            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 =   -6.2, r2 =   3.8, r3 =  31.2, r4 = 41.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -21.2, r2 =  -11.2, r3 =  20.0, r4 =   30.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end

#            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 =  -46.1, r2 =  -36.1, r3 =  -13.1, r4 =   -3.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =   22.3, r2 =   32.3, r3 =  38.3, r4 = 48.3,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -49.2, r2 =  -39.2, r3 =  -26.0, r4 =  -16.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            NU3     C2'-C3'-C4'-O4'    
 &rst   iat = 12, 12, 12, 12, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
           r1 =   -6.2, r2 =   3.8, r3 =  31.2, r4 = 41.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -21.2, r2 =  -11.2, r3 =  20.0, r4 =   30.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end

#            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 =  -46.1, r2 =  -36.1, r3 =  -13.1, r4 =   -3.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =   22.3, r2 =   32.3, r3 =  38.3, r4 = 48.3,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -49.2, r2 =  -39.2, r3 =  -26.0, r4 =  -16.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            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 =   -6.2, r2 =   3.8, r3 =  31.2, r4 = 41.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -21.2, r2 =  -11.2, r3 =  20.0, r4 =   30.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end

#            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 =  -46.1, r2 =  -36.1, r3 =  -13.1, r4 =   -3.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =   22.3, r2 =   32.3, r3 =  38.3, r4 = 48.3,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -49.2, r2 =  -39.2, r3 =  -26.0, r4 =  -16.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            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 =   -6.2, r2 =   3.8, r3 =  31.2, r4 = 41.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -21.2, r2 =  -11.2, r3 =  20.0, r4 =   30.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end

#            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 =  -46.1, r2 =  -36.1, r3 =  -13.1, r4 =   -3.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =   22.3, r2 =   32.3, r3 =  38.3, r4 = 48.3,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -49.2, r2 =  -39.2, r3 =  -26.0, r4 =  -16.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            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 =   -6.2, r2 =   3.8, r3 =  31.2, r4 = 41.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -21.2, r2 =  -11.2, r3 =  20.0, r4 =   30.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end

#            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 =  -46.1, r2 =  -36.1, r3 =  -13.1, r4 =   -3.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =   22.3, r2 =   32.3, r3 =  38.3, r4 = 48.3,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -49.2, r2 =  -39.2, r3 =  -26.0, r4 =  -16.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            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 =   -6.2, r2 =   3.8, r3 =  31.2, r4 = 41.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -21.2, r2 =  -11.2, r3 =  20.0, r4 =   30.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end

#            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 =  -46.1, r2 =  -36.1, r3 =  -13.1, r4 =   -3.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =   22.3, r2 =   32.3, r3 =  38.3, r4 = 48.3,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -49.2, r2 =  -39.2, r3 =  -26.0, r4 =  -16.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            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 =   -6.2, r2 =   3.8, r3 =  31.2, r4 = 41.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -21.2, r2 =  -11.2, r3 =  20.0, r4 =   30.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end

#            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 =  -46.1, r2 =  -36.1, r3 =  -13.1, r4 =   -3.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =   22.3, r2 =   32.3, r3 =  38.3, r4 = 48.3,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -49.2, r2 =  -39.2, r3 =  -26.0, r4 =  -16.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            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 =   -6.2, r2 =   3.8, r3 =  31.2, r4 = 41.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            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 =  -21.2, r2 =  -11.2, r3 =  20.0, r4 =   30.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end

#            NU0     C4'-O4'-C1'-C2'  
 &rst   iat = 19, 19, 19, 19, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
           r1 =  -46.1, r2 =  -36.1, r3 =  -13.1, r4 =   -3.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            NU1     O4'-C1'-C2'-C3'  
 &rst   iat = 19, 19, 19, 19, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
           r1 =   22.3, r2 =   32.3, r3 =  38.3, r4 = 48.3,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            NU2     C1'-C2'-C3'-C4'  
 &rst   iat = 19, 19, 19, 19, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
           r1 =  -49.2, r2 =  -39.2, r3 =  -26.0, r4 =  -16.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            NU3     C2'-C3'-C4'-O4' 
 &rst   iat = 19, 19, 19, 19, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
           r1 =   -6.2, r2 =   3.8, r3 =  31.2, r4 = 41.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            NU4     C3'-C4'-O4'-C1'  
&rst   iat = 19, 19, 19, 19, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
           r1 =  -21.2, r2 =  -11.2, r3 =  20.0, r4 =   30.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end



# nu's for alphaA....phi =30; P = 155 to 205; fs = 1.00
#            NU0     C4'-O4'-C1'-C2'   -9.3 +/- 12.4 
 &rst   iat = 5, 5, 5, 5, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
           r1 =  -31.7, r2 =  -21.7, r3 =  3.1, r4 =   13.1,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            NU1     O4'-C1'-C2'-C3'    24.3 +/- 7.7 
 &rst   iat = 5, 5, 5, 5, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
           r1 =   6.6, r2 =   16.6, r3 =  32.0, r4 = 42.0,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            NU2     C1'-C2'-C3'-C4'   -30.0 +/- 3.0 
 &rst   iat = 5, 5, 5, 5, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
           r1 =  -43.0, r2 =  -33.0, r3 =  -27.0, r4 =  -17.0,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            NU3     C2'-C3'-C4'-O4'    24.3 +/- 7.7 
 &rst   iat = 5, 5, 5, 5, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
           r1 =   6.6, r2 =   16.6, r3 =  32.0, r4 = 42.0, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            NU4     C3'-C4'-O4'-C1'   -9.3 +/- 12.4 
&rst   iat = 5, 5, 5, 5, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
           r1 =  -31.7, r2 =  -21.7, r3 =  3.1, r4 =   13.1, 
           rk2 = 50.0, rk3 =  50.0,                                  &end

# nu's for C6....phi =37; P = 135 +/- 15; fs = 0.57 +/- 0.06
#            NU0     C4'-O4'-C1'-C2'   -18.8 +/- 6.4
 &rst   iat = 6, 6, 6, 6, iresid = 1,
        atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
           r1 =  -35.2, r2 =  -25.2, r3 = -12.4, r4 =  -2.4,   
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            NU1     O4'-C1'-C2'-C3'    11.5 +/- 5.0
 &rst   iat = 6, 6, 6, 6, iresid = 1,
        atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
           r1 =  -3.5, r2 =   6.5, r3 =  16.5, r4 = 26.5,
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            NU2     C1'-C2'-C3'-C4'   0.2 +/- 10.5 
 &rst   iat = 6, 6, 6, 6, iresid = 1,
        atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
           r1 =  -20.3, r2 =  -10.3, r3 =  10.7, r4 =  20.7,  
           rk2 = 50.0, rk3 =  50.0,                                  &end 
#            NU3     C2'-C3'-C4'-O4'    -11.8 +/- 12.0
 &rst   iat = 6, 6, 6, 6, iresid = 1,
        atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
           r1 =  -33.8, r2 =  -23.8, r3 = 0.2, r4 = 10.2, 
           rk2 = 50.0, rk3 =  50.0,                                  &end
#            NU4     C3'-C4'-O4'-C1'   18.9 +/- 8.9
&rst   iat = 6, 6, 6, 6, iresid = 1,
        atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
           r1 =  0.0, r2 =  10.0, r3 =  27.8, r4 =   37.8, 
           rk2 = 50.0, rk3 =  50.0,                                  &end



## the following are B-backbone torsion angle restraints 
## broad right-handed (Mujeeb et al 1993!!!)
## except for z C4; a,z aA5; a C6

# 1st strand (with alphaA at position 5)
# torsion angle constraint number   t gamma
 &rst  iat =  1,  1,  1,  1, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end

# torsion angle constraint number   1 epsilon
 &rst  iat =  1,  1,  1,  2, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  1,  1,  2,  2, iresid = 1,
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat =  1,  2,  2,  2, iresid = 1, 
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat =  2,  2,  2,  2, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat =  2,  2,  2,  2, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end
 
# torsion angle constraint number   1 epsilon
 &rst  iat =  2,  2,  2,  3, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  2,  2,  3,  3, iresid = 1, 
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat =  2,  3,  3,  3, iresid = 1, 
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat =  3,  3,  3,  3, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat =  3,  3,  3,  3, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end

# torsion angle constraint number   1 epsilon
 &rst  iat =  3,  3,  3,  4, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  3,  3,  4,  4, iresid = 1, 
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat =  3,  4,  4,  4, iresid = 1, 
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat =  4,  4,  4,  4, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat =  4,  4,  4,  4, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end


# torsion angle constraint number   1 epsilon
 &rst  iat =  4,  4,  4,  5, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number    4 beta
 &rst  iat =  5,  5,  5,  5, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# 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 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number   1 epsilon
 &rst  iat =  5,  5,  5,  6, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number    4 beta
 &rst  iat =  6,  6,  6,  6, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat =  6,  6,  6,  6, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end


# torsion angle constraint number   1 epsilon
 &rst  iat =  6,  6,  6,  7, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  6,  6,  7,  7, iresid = 1, 
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat =  6,  7,  7,  7, iresid = 1, 
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat =  7,  7,  7,  7, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat =  7,  7,  7,  7, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end

# torsion angle constraint number   1 epsilon
 &rst  iat =  7,  7,  7,  7, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  7,  7,  8,  8, iresid = 1, 
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat =  7,  8,  8,  8, iresid = 1, 
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat =  8,  8,  8,  8, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat =  8,  8,  8,  8, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end

# torsion angle constraint number   1 epsilon
 &rst  iat =  8,  8,  8,  9, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  8,  8,  9,  9, iresid = 1, 
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat =  8,  9,  9,  9, iresid = 1, 
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat =  9,  9,  9,  9, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat =  9,  9,  9,  9, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end

# torsion angle constraint number   1 epsilon
 &rst  iat =  9,  9,  9,  10, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  9,  9,  10,  10, iresid = 1, 
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat =  9,  10,  10,  10, iresid = 1, 
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat =  10,  10,  10,  10, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat =  10,  10,  10,  10, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end

# 2nd strand
# torsion angle constraint number   t gamma
 &rst  iat =  11,  11,  11,  11, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end

# torsion angle constraint number   1 epsilon
 &rst  iat =  11,  11,  11,  12, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  11,  11,  12,  12, iresid = 1, 
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat =  11, 12,  12,  12, iresid = 1, 
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat =  12,  12,  12,  12, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat = 12, 12,  12,  12, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end
 
# torsion angle constraint number   1 epsilon
 &rst  iat =  12,  12,  12,  13, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  12,  12,  13,  13, iresid = 1, 
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat =  12,  13,  13,  13, iresid = 1, 
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat = 13,  13,  13,  13, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat =  13,  13,  13,  13, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end


# torsion angle constraint number   1 epsilon
 &rst  iat =  13,  13,  13,  14, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  13,  13,  14,  14, iresid = 1, 
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat =  13,  14,  14,  14, iresid = 1, 
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat =  14,  14,  14,  14, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat =  14,  14,  14,  14, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end

# torsion angle constraint number   1 epsilon
 &rst  iat =  14,  14,  14,  15, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  14,  14,  15,  15, iresid = 1, 
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat =  14,  15,  15,  15, iresid = 1, 
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat =  15,  15,  15,  15, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat =  15,  15,  15,  15, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end

# torsion angle constraint number   1 epsilon
 &rst  iat =  15,  15,  15,  16, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  15, 15, 16, 16, iresid = 1, 
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat = 15, 16, 16, 16, iresid = 1, 
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat = 16, 16, 16, 16, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat = 16, 16, 16, 16, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end

# torsion angle constraint number   1 epsilon
 &rst  iat =  16,  16,  16,  17, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  16, 16, 17, 17, iresid = 1, 
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat = 16, 17, 17, 17, iresid = 1, 
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat = 17, 17, 17, 17, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat = 17, 17, 17, 17, iresid = 1, 
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end

# torsion angle constraint number   1 epsilon
 &rst  iat =  17,  17,  17,  18, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  17, 17, 18, 18, iresid = 1,
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat = 17, 18, 18, 18, iresid = 1,
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat = 18, 18, 18, 18, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat = 18, 18, 18, 18, iresid = 1,
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end

# torsion angle constraint number   1 epsilon
 &rst  iat =  18,  18,  18,  19, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  18, 18, 19, 19, iresid = 1,
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat = 18, 19, 19, 19, iresid = 1,
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat = 19, 19, 19, 19, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat = 19, 19, 19, 19, iresid = 1,
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end

# torsion angle constraint number   1 epsilon
 &rst  iat =  19,  19,  19,  20, iresid = 1, 
       atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
       r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
       rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number   2 zeta
 &rst  iat =  19, 19, 20, 20, iresid = 1,
       atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
       r1 =  140.2, r2 =  150.2, r3 =  315.2, r4 = 325.2,
       rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number   3 alpha
 &rst  iat = 19, 20, 20, 20, iresid = 1,
       atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
       r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
       rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number    4 beta
 &rst  iat = 20, 20, 20, 20, iresid = 1, 
       atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
       r1 =  125.4, r2 =  135.4, r3 =  215.4, r4 =  225.4,
       rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number    5 gamma
 &rst  iat = 20, 20, 20, 20, iresid = 1,
       atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
       r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
       rk2 = 10.0005, rk3 = 10.0005, &end


----------------------------------
  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          H5*1        G   1 -10.337  15.383  -2.152
    2   2H5*    G   1          H5*2        G   1 -11.626  14.291  -2.685
    3    H4*    G   1           H4*        G   1  -9.978  14.296  -4.384
    4    H3*    G   1           H3*        G   1 -10.669  11.887  -3.148
    5    H1*    G   1           H1*        G   1  -6.869  12.838  -3.833
    6    H8     G   1           H8         G   1  -8.190  13.221  -0.353
    7    H1     G   1           H1         G   1  -1.831  13.916  -1.018
    8   1H2     G   1          H21         G   1  -1.345  13.731  -3.207
    9   2H2     G   1          H22         G   1  -2.631  13.256  -4.342
   10    H5T    G   1           H5T        G   1 -11.082  13.967  -0.475
   11   1H2*    G   1          H2*1        G   1  -8.690  11.405  -1.989
   12   2H2*    G   1          H2*2        G   1  -8.097  10.968  -3.568
   13   1H5*    T   2          H5*1        T   2  -7.593  11.659  -6.417
   14   2H5*    T   2          H5*2        T   2  -7.875  10.389  -7.620
   15    H4*    T   2           H4*        T   2  -5.539  10.534  -7.104
   16    H3*    T   2           H3*        T   2  -6.932   8.042  -6.682
   17   1H2*    T   2          H2*1        T   2  -6.298   7.952  -4.440
   18   2H2*    T   2          H2*2        T   2  -4.772   7.338  -5.127
   19    H1*    T   2           H1*        T   2  -3.792   9.514  -5.169
   20    H3     T   2           H3         T   2  -2.142  10.563  -1.145
   21   1H5M    T   2          H71         T   2  -6.833  10.312   0.387
   22   2H5M    T   2          H72         T   2  -6.119   8.729   0.755
   23   3H5M    T   2          H73         T   2  -7.281   8.878  -0.581
   24    H6     T   2           H6         T   2  -6.484   9.196  -2.712
   25   1H5*    C   3          H5*1        C   3  -2.415   8.644  -8.203
   26   2H5*    C   3          H5*2        C   3  -2.111   7.343  -9.368
   27    H4*    C   3           H4*        C   3  -0.037   8.090  -8.315
   28    H3*    C   3           H3*        C   3  -0.776   5.380  -8.470
   29    H1*    C   3           H1*        C   3   0.940   7.053  -5.417
   30   1H4     C   3          H41         C   3  -2.233   7.377   0.091
   31   2H4     C   3          H42         C   3  -3.747   6.940  -0.676
   32    H5     C   3           H5         C   3  -3.979   6.749  -3.081
   33    H6     C   3           H6         C   3  -2.716   6.409  -5.156
   34   1H2*    C   3          H2*1        C   3  -1.260   5.095  -6.210
   35   2H2*    C   3          H2*2        C   3   0.491   4.822  -6.101
   36   1H5*    C   4          H5*1        C   4   3.441   6.827  -7.130
   37   2H5*    C   4          H5*2        C   4   4.711   5.850  -7.892
   38    H4*    C   4           H4*        C   4   5.358   6.657  -5.640
   39    H3*    C   4           H3*        C   4   5.553   3.942  -6.499
   40    H1*    C   4           H1*        C   4   4.664   5.292  -2.957
   41   1H4     C   4          H41         C   4  -1.040   3.933  -0.604
   42   2H4     C   4          H42         C   4  -1.572   3.050  -2.030
   43    H5     C   4           H5         C   4  -0.187   3.011  -4.084
   44    H6     C   4           H6         C   4   2.024   3.572  -4.984
   45   1H2*    C   4          H2*1        C   4   4.112   3.003  -4.880
   46   2H2*    C   4          H2*2        C   4   5.487   3.269  -3.843
   47    H3*  A3A   5           H3*      A3A   5   8.313   0.662  -2.671
   48   1H2*  A3A   5          H2*1      A3A   5   6.020   0.954  -3.038
   49   2H2*  A3A   5          H2*2      A3A   5   5.873  -0.161  -1.652
   50    H1*  A3A   5           H1*      A3A   5   4.910   2.435  -1.700
   51    H4*  A3A   5           H4*      A3A   5   8.630   2.480  -0.580
   52   1H5*  A3A   5          H5*1      A3A   5   8.127   4.316  -2.371
   53   2H5*  A3A   5          H5*2      A3A   5   9.421   3.158  -2.644
   54    H8A  A3A   5           H8       A3A   5   6.982   1.389   1.263
   55    H2A  A3A   5           H2       A3A   5   0.727   1.648  -0.122
   56   1HN6  A3A   5          H61       A3A   5   1.477   1.491   4.212
   57   2HN6  A3A   5          H62       A3A   5   3.236   1.452   4.432
   58   1H5*    C   6          H5*1        C   6   9.250  -0.403   1.499
   59   2H5*    C   6          H5*2        C   6   9.974  -1.995   1.830
   60    H4*    C   6           H4*        C   6   8.587  -1.005   3.684
   61    H3*    C   6           H3*        C   6   8.420  -3.774   2.645
   62    H1*    C   6           H1*        C   6   5.489  -1.526   4.023
   63   1H4     C   6          H41         C   6   0.968  -1.256  -0.279
   64   2H4     C   6          H42         C   6   2.105  -1.293  -1.614
   65    H5     C   6           H5         C   6   4.465  -2.019  -1.274
   66    H6     C   6           H6         C   6   6.210  -2.168   0.561
   67   1H2*    C   6          H2*1        C   6   6.269  -3.798   2.314
   68   2H2*    C   6          H2*2        C   6   6.026  -3.730   4.111
   69   1H5*    G   7          H5*1        G   7   6.473  -3.556   6.818
   70   2H5*    G   7          H5*2        G   7   7.288  -4.764   7.832
   71    H4*    G   7           H4*        G   7   4.870  -4.950   8.140
   72    H3*    G   7           H3*        G   7   6.417  -7.210   7.483
   73    H1*    G   7           H1*        G   7   2.983  -6.524   6.117
   74    H8     G   7           H8         G   7   5.588  -6.200   3.283
   75    H1     G   7           H1         G   7  -0.436  -4.837   1.499
   76   1H2     G   7          H21         G   7  -1.821  -5.291   3.192
   77   2H2     G   7          H22         G   7  -1.142  -5.729   4.771
   78   1H2*    G   7          H2*1        G   7   5.834  -7.129   5.229
   79   2H2*    G   7          H2*2        G   7   4.657  -8.283   5.863
   80   1H5*    A   8          H5*1        A   8   1.780  -7.330   8.565
   81   2H5*    A   8          H5*2        A   8   1.521  -8.747   9.604
   82    H4*    A   8           H4*        A   8  -0.459  -8.426   8.145
   83    H3*    A   8           H3*        A   8   1.026 -10.850   8.286
   84    H1*    A   8           H1*        A   8  -0.884  -9.216   5.309
   85    H8     A   8           H8         A   8   2.880  -9.574   4.971
   86   1H6     A   8          H61         A   8   1.890  -7.315  -0.824
   87   2H6     A   8          H62         A   8   3.196  -7.755   0.289
   88    H2     A   8           H2         A   8  -1.916  -8.072   1.005
   89   1H2*    A   8          H2*1        A   8   1.596 -10.852   6.082
   90   2H2*    A   8          H2*2        A   8  -0.074 -11.351   5.827
   91   1H5*    C   9          H5*1        C   9  -3.037 -10.438   6.350
   92   2H5*    C   9          H5*2        C   9  -4.178 -11.656   6.958
   93    H4*    C   9           H4*        C   9  -4.635 -11.260   4.626
   94    H3*    C   9           H3*        C   9  -4.080 -13.850   5.556
   95    H1*    C   9           H1*        C   9  -3.363 -12.337   2.159
   96   1H4     C   9          H41         C   9   2.182 -10.870  -0.283
   97   2H4     C   9          H42         C   9   3.121 -11.418   1.119
   98    H5     C   9           H5         C   9   2.011 -12.401   3.065
   99    H6     C   9           H6         C   9  -0.220 -12.953   4.020
  100   1H2*    C   9          H2*1        C   9  -2.124 -13.885   4.410
  101   2H2*    C   9          H2*2        C   9  -3.199 -14.541   3.153
  102   1H5*    G  10          H5*1        G  10  -5.982 -13.281   1.242
  103   2H5*    G  10          H5*2        G  10  -7.013 -14.674   0.858
  104    H4*    G  10           H4*        G  10  -5.644 -14.247  -1.060
  105    H3*    G  10           H3*        G  10  -4.835 -16.686   0.531
  106    H1*    G  10           H1*        G  10  -3.277 -14.210  -2.072
  107    H8     G  10           H8         G  10  -1.510 -15.228   1.195
  108    H1     G  10           H1         G  10   2.327 -13.227  -3.571
  109   1H2     G  10          H21         G  10   1.056 -12.752  -5.366
  110   2H2     G  10          H22         G  10  -0.714 -12.737  -5.175
  111    H3T    G  10           H3T        G  10  -5.652 -17.634  -1.389
  112   1H2*    G  10          H2*1        G  10  -2.770 -16.633  -0.309
  113   2H2*    G  10          H2*2        G  10  -3.392 -16.579  -1.994
  114   1H5*    C  11          H5*1        C  11   7.923 -10.955  -9.590
  115   2H5*    C  11          H5*2        C  11   7.331  -9.439 -10.293
  116    H4*    C  11           H4*        C  11   5.659 -11.152 -10.637
  117    H3*    C  11           H3*        C  11   5.024  -8.733  -9.237
  118    H1*    C  11           H1*        C  11   3.646 -12.157  -8.287
  119   1H4     C  11          H41         C  11   4.374 -13.319  -2.173
  120   2H4     C  11          H42         C  11   6.047 -12.720  -2.141
  121    H5     C  11           H5         C  11   7.056 -11.697  -4.169
  122    H6     C  11           H6         C  11   6.507 -11.198  -6.631
  123    H5T    C  11           H5T        C  11   8.236  -9.098  -8.208
  124   1H2*    C  11          H2*1        C  11   4.632  -9.653  -7.214
  125   2H2*    C  11          H2*2        C  11   3.056 -10.209  -8.028
  126   1H5*    G  12          H5*1        G  12   0.661 -10.710  -9.933
  127   2H5*    G  12          H5*2        G  12   0.056  -9.512 -11.098
  128    H4*    G  12           H4*        G  12  -1.729  -9.910  -9.551
  129    H3*    G  12           H3*        G  12  -0.686  -7.267  -9.826
  130    H1*    G  12           H1*        G  12  -1.859  -8.859  -6.516
  131    H8     G  12           H8         G  12   1.987  -8.316  -6.803
  132    H1     G  12           H1         G  12  -0.080 -10.532  -1.109
  133   1H2     G  12          H21         G  12  -2.299 -10.869  -1.223
  134   2H2     G  12          H22         G  12  -3.150 -10.497  -2.739
  135   1H2*    G  12          H2*1        G  12   0.328  -7.228  -7.828
  136   2H2*    G  12          H2*2        G  12  -1.321  -6.740  -7.315
  137   1H5*    T  13          H5*1        T  13  -4.312  -8.682  -7.558
  138   2H5*    T  13          H5*2        T  13  -5.763  -7.694  -7.798
  139    H4*    T  13           H4*        T  13  -5.682  -8.770  -5.577
  140    H3*    T  13           H3*        T  13  -6.230  -5.995  -5.998
  141   1H2*    T  13          H2*1        T  13  -4.333  -5.197  -4.793
  142   2H2*    T  13          H2*2        T  13  -5.383  -5.565  -3.411
  143    H1*    T  13           H1*        T  13  -4.495  -7.685  -3.074
  144    H3     T  13           H3         T  13  -0.560  -7.308  -0.997
  145   1H5M    T  13          H71         T  13   1.189  -5.767  -5.336
  146   2H5M    T  13          H72         T  13   0.969  -4.326  -4.353
  147   3H5M    T  13          H73         T  13  -0.117  -4.622  -5.720
  148    H6     T  13           H6         T  13  -2.188  -5.721  -5.230
  149   1H5*    C  14          H5*1        C  14  -6.829  -7.907  -1.683
  150   2H5*    C  14          H5*2        C  14  -8.528  -7.572  -1.292
  151    H4*    C  14           H4*        C  14  -7.336  -7.409   0.758
  152    H3*    C  14           H3*        C  14  -8.737  -5.170  -0.242
  153    H1*    C  14           H1*        C  14  -5.489  -5.078   1.707
  154   1H4     C  14          H41         C  14   0.254  -3.956  -0.641
  155   2H4     C  14          H42         C  14  -0.380  -3.217  -2.118
  156    H5     C  14           H5         C  14  -2.767  -3.228  -2.625
  157    H6     C  14           H6         C  14  -4.943  -3.829  -1.792
  158   1H2*    C  14          H2*1        C  14  -6.806  -3.927  -0.783
  159   2H2*    C  14          H2*2        C  14  -7.019  -3.444   0.904
  160   1H5*    G  15          H5*1        G  15  -7.162  -5.274   4.273
  161   2H5*    G  15          H5*2        G  15  -8.383  -4.465   5.273
  162    H4*    G  15           H4*        G  15  -6.206  -3.989   6.167
  163    H3*    G  15           H3*        G  15  -7.874  -1.763   5.185
  164    H1*    G  15           H1*        G  15  -4.037  -2.058   5.354
  165    H8     G  15           H8         G  15  -5.597  -1.524   1.843
  166    H1     G  15           H1         G  15   0.810  -1.390   1.989
  167   1H2     G  15          H21         G  15   1.514  -1.892   4.085
  168   2H2     G  15          H22         G  15   0.298  -2.323   5.303
  169   1H2*    G  15          H2*1        G  15  -6.453  -1.083   3.809
  170   2H2*    G  15          H2*2        G  15  -5.646  -0.320   5.234
  171   1H5*    T  16          H5*1        T  16  -4.578  -1.560   8.203
  172   2H5*    T  16          H5*2        T  16  -4.860  -0.502   9.600
  173    H4*    T  16           H4*        T  16  -2.516  -0.424   8.815
  174    H3*    T  16           H3*        T  16  -4.179   1.910   9.167
  175   1H2*    T  16          H2*1        T  16  -3.929   2.668   7.012
  176   2H2*    T  16          H2*2        T  16  -2.324   3.216   7.565
  177    H1*    T  16           H1*        T  16  -1.258   1.195   6.873
  178    H3     T  16           H3         T  16  -0.363   1.614   2.480
  179   1H5M    T  16          H71         T  16  -4.806   2.676   1.435
  180   2H5M    T  16          H72         T  16  -5.394   3.192   3.023
  181   3H5M    T  16          H73         T  16  -5.638   1.525   2.493
  182    H6     T  16           H6         T  16  -4.456   1.880   5.019
  183   1H5*    G  17          H5*1        G  17   0.517   2.351   9.306
  184   2H5*    G  17          H5*2        G  17   0.936   3.539  10.557
  185    H4*    G  17           H4*        G  17   2.355   3.895   8.638
  186    H3*    G  17           H3*        G  17   0.658   5.986   9.610
  187    H1*    G  17           H1*        G  17   1.924   5.240   6.079
  188    H8     G  17           H8         G  17  -2.000   4.837   6.112
  189    H1     G  17           H1         G  17   0.934   4.913   0.392
  190   1H2     G  17          H21         G  17   3.131   5.161   0.671
  191   2H2     G  17          H22         G  17   3.780   5.244   2.324
  192   1H2*    G  17          H2*1        G  17  -0.520   6.220   7.609
  193   2H2*    G  17          H2*2        G  17   0.952   7.119   7.115
  194   1H5*    G  18          H5*1        G  18   4.673   6.735   7.057
  195   2H5*    G  18          H5*2        G  18   5.508   8.021   7.954
  196    H4*    G  18           H4*        G  18   6.005   8.198   5.539
  197    H3*    G  18           H3*        G  18   5.030  10.400   7.035
  198    H1*    G  18           H1*        G  18   4.396   9.449   3.275
  199    H8     G  18           H8         G  18   1.639   8.903   5.770
  200    H1     G  18           H1         G  18  -0.054   7.879  -0.374
  201   1H2     G  18          H21         G  18   1.842   7.810  -1.603
  202   2H2     G  18          H22         G  18   3.366   8.178  -0.785
  203   1H2*    G  18          H2*1        G  18   3.069  10.653   5.730
  204   2H2*    G  18          H2*2        G  18   4.277  11.290   4.587
  205   1H5*    A  19          H5*1        A  19   7.022  10.066   2.825
  206   2H5*    A  19          H5*2        A  19   8.231  11.338   2.560
  207    H4*    A  19           H4*        A  19   7.150  10.759   0.422
  208    H3*    A  19           H3*        A  19   7.223  13.424   1.444
  209    H1*    A  19           H1*        A  19   4.523  11.652  -0.724
  210    H8     A  19           H8         A  19   3.611  12.672   2.769
  211   1H6     A  19          H61         A  19  -2.236  11.029   1.311
  212   2H6     A  19          H62         A  19  -1.209  11.606   2.635
  213    H2     A  19           H2         A  19   0.207  10.638  -2.255
  214   1H2*    A  19          H2*1        A  19   4.989  13.633   1.590
  215   2H2*    A  19          H2*2        A  19   5.047  13.903  -0.133
  216   1H5*    C  20          H5*1        C  20   6.281  13.315  -3.139
  217   2H5*    C  20          H5*2        C  20   7.009  14.743  -3.907
  218    H4*    C  20           H4*        C  20   4.650  14.627  -4.479
  219    H3*    C  20           H3*        C  20   5.421  16.836  -2.571
  220    H1*    C  20           H1*        C  20   2.242  14.881  -3.537
  221   1H4     C  20          H41         C  20  -1.468  14.463   1.436
  222   2H4     C  20          H42         C  20  -0.235  14.955   2.620
  223    H5     C  20           H5         C  20   2.053  15.582   1.848
  224    H6     C  20           H6         C  20   3.501  15.695  -0.199
  225    H3T    C  20           H3T        C  20   4.939  18.037  -4.483
  226   1H2*    C  20          H2*1        C  20   3.304  17.195  -1.949
  227   2H2*    C  20          H2*2        C  20   2.699  17.129  -3.633