*HEADER    DNA                                     28-JAN-04   1S74              
*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 1S74    0                                                
------------------------------------
# Combined conventional and rdc restraints for alphaA structure refinement

# 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

# rdc restraint file for AMBER

 &align
   ndip=25, dcut=-1.0, fj=1.0, dfac_al=25*-0.46623,
   s11=1.872, s22=5.282, s12=4.105, s13=-3.478, s23=7.336,
   id(1)=26,   jd(1)=27,  dobs(1)= -1.34,
   id(2)=39,   jd(2)=40,  dobs(2)= -2.79,
   id(3)=45,   jd(3)=46,  dobs(3)=  2.51,
   id(4)=104,   jd(4)=105,  dobs(4)= -0.12,
   id(5)=134,   jd(5)=135,  dobs(5)=  3.99,
   id(6)=131,   jd(6)=132,  dobs(6)=  1.32,
   id(7)=146,   jd(7)=147,  dobs(7)=  6.50,
   id(8)=163,   jd(8)=164,  dobs(8)= -0.57,
   id(9)=232,   jd(9)=233,  dobs(9)=  5.00,
   id(10)=261,   jd(10)=262,  dobs(10)=  2.78,
   id(11)=275,   jd(11)=276,  dobs(11)=  2.16,
   id(12)=264,   jd(12)=265,  dobs(12)=  0.51,
   id(13)=291,   jd(13)=292,  dobs(13)=  3.01,
   id(14)=288,   jd(14)=289,  dobs(14)=  5.11,
   id(15)=323,   jd(15)=324,  dobs(15)= -0.42,
   id(16)=320,   jd(16)=321,  dobs(16)= -0.62,
   id(17)=386,   jd(17)=387,  dobs(17)= -1.14,
   id(18)=389,   jd(18)=390,  dobs(18)=  4.50,
   id(19)=415,   jd(19)=416,  dobs(19)= -1.39,
   id(20)=421,   jd(20)=422,  dobs(20)=  4.99,
   id(21)=451,   jd(21)=452,  dobs(21)=  2.50,
   id(22)=481,   jd(22)=482,  dobs(22)=  4.17,
   id(23)=513,   jd(23)=514,  dobs(23)=  1.39,
   id(24)=625,   jd(24)=626,  dobs(24)=  2.27,
   id(25)=608,   jd(25)=609,  dobs(25)=  0.00,
 &end

------------------------------------
  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5'        G   1  -6.764  16.021  -7.764
    2   2H5*    G   1          2H5'        G   1  -7.174  14.887  -9.064
    3    H4*    G   1           H4'        G   1  -4.817  14.712  -8.603
    4    H3*    G   1           H3'        G   1  -6.546  12.372  -8.064
    5    H1*    G   1           H1'        G   1  -3.129  13.540  -6.624
    6    H8     G   1           H8         G   1  -5.971  13.517  -4.222
    7    H1     G   1           H1         G   1  -0.106  14.068  -1.624
    8   1H2     G   1          H21         G   1   1.394  13.983  -3.301
    9   2H2     G   1          H22         G   1   0.825  13.639  -4.952
   10    H5T    G   1           H5T        G   1  -8.672  14.859  -7.260
   11   1H2*    G   1          1H2'        G   1  -5.487  11.787  -6.118
   12   2H2*    G   1          2H2'        G   1  -4.046  11.547  -7.107
   13   1H5*    T   2          1H5'        T   2  -2.216  12.173  -9.262
   14   2H5*    T   2          2H5'        T   2  -1.839  10.927 -10.464
   15    H4*    T   2           H4'        T   2  -0.048  11.121  -8.855
   16    H3*    T   2           H3'        T   2  -1.371   8.598  -9.277
   17   1H2*    T   2          1H2'        T   2  -2.042   8.468  -7.028
   18   2H2*    T   2          2H2'        T   2  -0.384   7.824  -6.835
   19    H1*    T   2           H1'        T   2   0.484   9.996  -6.313
   20    H3     T   2           H3         T   2  -0.183  10.708  -1.938
   21   1H5M    T   2          H71         T   2  -4.955  10.620  -2.916
   22   2H5M    T   2          H72         T   2  -4.591   8.911  -2.611
   23   3H5M    T   2          H73         T   2  -4.942   9.442  -4.265
   24    H6     T   2           H6         T   2  -3.103   9.749  -5.636
   25   1H5*    C   3          1H5'        C   3   3.365   9.066  -8.100
   26   2H5*    C   3          2H5'        C   3   4.146   7.771  -9.022
   27    H4*    C   3           H4'        C   3   5.416   8.275  -7.007
   28    H3*    C   3           H3'        C   3   4.642   5.657  -7.687
   29    H1*    C   3           H1'        C   3   4.669   7.115  -4.089
   30   1H4     C   3          H41         C   3  -0.873   7.515  -0.977
   31   2H4     C   3          H42         C   3  -1.796   7.267  -2.445
   32    H5     C   3           H5         C   3  -0.752   7.207  -4.655
   33    H6     C   3           H6         C   3   1.383   6.873  -5.799
   34   1H2*    C   3          1H2'        C   3   3.045   5.398  -6.021
   35   2H2*    C   3          2H2'        C   3   4.455   4.946  -5.042
   36   1H5*    C   4          1H5'        C   4   7.660   6.534  -4.202
   37   2H5*    C   4          2H5'        C   4   9.020   5.400  -4.313
   38    H4*    C   4           H4'        C   4   8.542   5.993  -1.982
   39    H3*    C   4           H3'        C   4   8.669   3.298  -2.932
   40    H1*    C   4           H1'        C   4   6.383   4.721  -0.113
   41   1H4     C   4          H41         C   4   0.166   4.147  -1.110
   42   2H4     C   4          H42         C   4   0.354   3.444  -2.715
   43    H5     C   4           H5         C   4   2.573   3.251  -3.757
   44    H6     C   4           H6         C   4   4.976   3.542  -3.365
   45   1H2*    C   4          1H2'        C   4   6.558   2.584  -2.243
   46   2H2*    C   4          2H2'        C   4   7.230   2.677  -0.629
   47    H3*  A3A   5           H3'      A3A   5   9.077  -0.216   1.863
   48   1H2*  A3A   5          1H2'      A3A   5   7.373  -0.186   0.374
   49   2H2*  A3A   5          2H2'      A3A   5   6.484  -1.137   1.570
   50    H1*  A3A   5           H1'      A3A   5   5.749   1.062   0.563
   51    H4*  A3A   5           H4'      A3A   5   8.121   1.797   3.543
   52   1H5*  A3A   5          1H5'      A3A   5   9.124   3.371   1.792
   53   2H5*  A3A   5          2H5'      A3A   5  10.096   1.932   2.182
   54    H8A  A3A   5           H8       A3A   5   5.863   0.582   4.396
   55    H2A  A3A   5           H2       A3A   5   1.254   1.615   0.021
   56   1HN6  A3A   5          H61       A3A   5  -0.232   1.753   4.176
   57   2HN6  A3A   5          H62       A3A   5   1.180   1.526   5.219
   58   1H5*    C   6          1H5'        C   6   7.328  -1.154   6.022
   59   2H5*    C   6          2H5'        C   6   7.605  -2.849   6.492
   60    H4*    C   6           H4'        C   6   5.499  -1.944   7.413
   61    H3*    C   6           H3'        C   6   5.712  -4.482   6.066
   62    H1*    C   6           H1'        C   6   2.687  -1.917   6.028
   63   1H4     C   6          H41         C   6   1.135  -1.353   0.019
   64   2H4     C   6          H42         C   6   2.778  -1.554  -0.557
   65    H5     C   6           H5         C   6   4.553  -2.496   0.961
   66    H6     C   6           H6         C   6   5.068  -2.719   3.441
   67   1H2*    C   6          1H2'        C   6   3.943  -4.304   4.825
   68   2H2*    C   6          2H2'        C   6   2.928  -4.136   6.308
   69   1H5*    G   7          1H5'        G   7   2.248  -3.873   8.945
   70   2H5*    G   7          2H5'        G   7   2.241  -5.162  10.163
   71    H4*    G   7           H4'        G   7  -0.050  -4.764   9.315
   72    H3*    G   7           H3'        G   7   1.083  -7.328   9.480
   73    H1*    G   7           H1'        G   7  -1.078  -6.158   6.626
   74    H8     G   7           H8         G   7   2.575  -6.586   5.416
   75    H1     G   7           H1         G   7  -1.458  -4.487   0.876
   76   1H2     G   7          H21         G   7  -3.556  -4.674   1.635
   77   2H2     G   7          H22         G   7  -3.813  -4.999   3.361
   78   1H2*    G   7          1H2'        G   7   1.643  -7.391   7.214
   79   2H2*    G   7          2H2'        G   7   0.090  -8.216   7.223
   80   1H5*    A   8          1H5'        A   8  -3.391  -6.473   8.229
   81   2H5*    A   8          2H5'        A   8  -4.451  -7.703   8.940
   82    H4*    A   8           H4'        A   8  -5.268  -7.050   6.673
   83    H3*    A   8           H3'        A   8  -4.794  -9.726   7.501
   84    H1*    A   8           H1'        A   8  -4.450  -8.049   4.013
   85    H8     A   8           H8         A   8  -1.280  -9.255   5.631
   86   1H6     A   8          H61         A   8   1.307  -7.539   0.130
   87   2H6     A   8          H62         A   8   1.768  -8.031   1.766
   88    H2     A   8           H2         A   8  -2.960  -7.526  -0.269
   89   1H2*    A   8          1H2'        A   8  -3.216 -10.136   5.894
   90   2H2*    A   8          2H2'        A   8  -4.605 -10.244   4.812
   91   1H5*    C   9          1H5'        C   9  -6.973  -8.672   3.633
   92   2H5*    C   9          2H5'        C   9  -8.579  -9.426   3.654
   93    H4*    C   9           H4'        C   9  -7.821  -9.481   1.400
   94    H3*    C   9           H3'        C   9  -8.477 -11.845   2.684
   95    H1*    C   9           H1'        C   9  -5.740 -11.411   0.076
   96   1H4     C   9          H41         C   9   0.431 -11.139   1.000
   97   2H4     C   9          H42         C   9   0.338 -11.619   2.701
   98    H5     C   9           H5         C   9  -1.784 -12.188   3.740
   99    H6     C   9           H6         C   9  -4.244 -12.274   3.348
  100   1H2*    C   9          1H2'        C   9  -6.307 -12.497   2.797
  101   2H2*    C   9          2H2'        C   9  -6.749 -13.219   1.224
  102   1H5*    G  10          1H5'        G  10  -7.920 -12.056  -2.051
  103   2H5*    G  10          2H5'        G  10  -8.925 -13.363  -2.708
  104    H4*    G  10           H4'        G  10  -6.726 -13.546  -3.650
  105    H3*    G  10           H3'        G  10  -7.433 -15.668  -1.621
  106    H1*    G  10           H1'        G  10  -4.205 -14.080  -3.186
  107    H8     G  10           H8         G  10  -4.652 -14.746   0.596
  108    H1     G  10           H1         G  10   1.386 -13.888  -1.450
  109   1H2     G  10          H21         G  10   1.377 -13.561  -3.665
  110   2H2     G  10          H22         G  10  -0.184 -13.342  -4.484
  111    H3T    G  10           H3T        G  10  -7.315 -16.900  -3.569
  112   1H2*    G  10          1H2'        G  10  -5.280 -16.146  -1.240
  113   2H2*    G  10          2H2'        G  10  -4.936 -16.317  -2.992
  114   1H5*    C  11          1H5'        C  11   9.620 -13.643  -3.261
  115   2H5*    C  11          2H5'        C  11  10.037 -12.199  -4.198
  116    H4*    C  11           H4'        C  11   8.466 -13.398  -5.490
  117    H3*    C  11           H3'        C  11   7.825 -10.766  -4.673
  118    H1*    C  11           H1'        C  11   5.240 -13.552  -4.738
  119   1H4     C  11          H41         C  11   2.277 -13.883   0.835
  120   2H4     C  11          H42         C  11   3.754 -13.502   1.744
  121    H5     C  11           H5         C  11   5.892 -13.095   0.589
  122    H6     C  11           H6         C  11   6.899 -13.004  -1.765
  123    H5T    C  11           H5T        C  11   9.667 -11.669  -2.003
  124   1H2*    C  11          1H2'        C  11   6.099 -11.233  -3.286
  125   2H2*    C  11          2H2'        C  11   5.200 -11.564  -4.862
  126   1H5*    G  12          1H5'        G  12   4.459 -12.037  -7.811
  127   2H5*    G  12          2H5'        G  12   4.807 -10.907  -9.136
  128    H4*    G  12           H4'        G  12   2.398 -11.014  -8.845
  129    H3*    G  12           H3'        G  12   3.771  -8.532  -8.751
  130    H1*    G  12           H1'        G  12   0.813  -9.479  -6.487
  131    H8     G  12           H8         G  12   4.221  -9.272  -4.610
  132    H1     G  12           H1         G  12  -0.915 -10.569  -0.925
  133   1H2     G  12          H21         G  12  -2.743 -10.642  -2.223
  134   2H2     G  12          H22         G  12  -2.557 -10.412  -3.974
  135   1H2*    G  12          1H2'        G  12   3.577  -8.268  -6.509
  136   2H2*    G  12          2H2'        G  12   1.999  -7.577  -7.033
  137   1H5*    T  13          1H5'        T  13  -0.658  -9.333  -8.698
  138   2H5*    T  13          2H5'        T  13  -1.652  -8.286  -9.723
  139    H4*    T  13           H4'        T  13  -2.798  -9.096  -7.666
  140    H3*    T  13           H3'        T  13  -2.816  -6.381  -8.574
  141   1H2*    T  13          1H2'        T  13  -1.714  -5.510  -6.645
  142   2H2*    T  13          2H2'        T  13  -3.356  -5.650  -5.972
  143    H1*    T  13           H1'        T  13  -2.941  -7.776  -5.042
  144    H3     T  13           H3         T  13  -0.634  -7.206  -1.275
  145   1H5M    T  13          H71         T  13   2.723  -4.823  -3.634
  146   2H5M    T  13          H72         T  13   2.491  -5.310  -5.319
  147   3H5M    T  13          H73         T  13   3.254  -6.417  -4.150
  148    H6     T  13           H6         T  13   0.313  -6.168  -5.871
  149   1H5*    C  14          1H5'        C  14  -5.755  -7.715  -5.070
  150   2H5*    C  14          2H5'        C  14  -7.381  -7.182  -5.555
  151    H4*    C  14           H4'        C  14  -7.176  -6.784  -3.160
  152    H3*    C  14           H3'        C  14  -7.626  -4.592  -4.973
  153    H1*    C  14           H1'        C  14  -5.865  -4.732  -1.629
  154   1H4     C  14          H41         C  14   0.316  -3.905  -0.644
  155   2H4     C  14          H42         C  14   0.611  -3.318  -2.281
  156    H5     C  14           H5         C  14  -1.158  -3.288  -3.970
  157    H6     C  14           H6         C  14  -3.478  -3.810  -4.377
  158   1H2*    C  14          1H2'        C  14  -5.612  -3.544  -4.433
  159   2H2*    C  14          2H2'        C  14  -6.597  -2.941  -3.093
  160   1H5*    G  15          1H5'        G  15  -8.524  -4.513  -0.363
  161   2H5*    G  15          2H5'        G  15  -9.977  -3.552  -0.049
  162    H4*    G  15           H4'        G  15  -8.440  -3.337   1.774
  163    H3*    G  15           H3'        G  15  -9.237  -0.912   0.288
  164    H1*    G  15           H1'        G  15  -6.046  -1.681   2.295
  165    H8     G  15           H8         G  15  -5.548  -1.242  -1.493
  166    H1     G  15           H1         G  15  -0.157  -1.240   1.921
  167   1H2     G  15          H21         G  15  -0.707  -1.617   4.125
  168   2H2     G  15          H22         G  15  -2.427  -1.803   4.534
  169   1H2*    G  15          1H2'        G  15  -7.218  -0.359  -0.175
  170   2H2*    G  15          2H2'        G  15  -7.197   0.254   1.521
  171   1H5*    T  16          1H5'        T  16  -7.410  -1.220   4.369
  172   2H5*    T  16          2H5'        T  16  -8.360  -0.364   5.598
  173    H4*    T  16           H4'        T  16  -6.031  -0.244   6.204
  174    H3*    T  16           H3'        T  16  -7.612   2.081   5.854
  175   1H2*    T  16          1H2'        T  16  -6.482   2.810   3.934
  176   2H2*    T  16          2H2'        T  16  -5.408   3.550   5.157
  177    H1*    T  16           H1'        T  16  -3.962   1.718   5.188
  178    H3     T  16           H3         T  16  -0.959   1.879   1.825
  179   1H5M    T  16          H71         T  16  -5.944   2.679  -0.318
  180   2H5M    T  16          H72         T  16  -4.697   1.851  -1.279
  181   3H5M    T  16          H73         T  16  -4.550   3.582  -0.939
  182    H6     T  16           H6         T  16  -5.760   2.243   1.933
  183   1H5*    G  17          1H5'        G  17  -3.396   2.403   8.169
  184   2H5*    G  17          2H5'        G  17  -3.673   3.518   9.523
  185    H4*    G  17           H4'        G  17  -1.472   3.956   8.649
  186    H3*    G  17           H3'        G  17  -3.419   6.019   8.712
  187    H1*    G  17           H1'        G  17  -0.592   5.463   6.252
  188    H8     G  17           H8         G  17  -3.977   5.050   4.252
  189    H1     G  17           H1         G  17   1.462   4.866   0.847
  190   1H2     G  17          H21         G  17   3.234   4.977   2.213
  191   2H2     G  17          H22         G  17   2.953   5.093   3.968
  192   1H2*    G  17          1H2'        G  17  -3.518   6.236   6.370
  193   2H2*    G  17          2H2'        G  17  -2.047   7.222   6.671
  194   1H5*    G  18          1H5'        G  18   1.346   6.616   8.550
  195   2H5*    G  18          2H5'        G  18   1.655   7.864   9.776
  196    H4*    G  18           H4'        G  18   3.374   7.974   7.999
  197    H3*    G  18           H3'        G  18   1.894  10.246   8.791
  198    H1*    G  18           H1'        G  18   3.242   9.284   5.235
  199    H8     G  18           H8         G  18  -0.429   8.861   5.927
  200    H1     G  18           H1         G  18   1.253   7.889  -0.228
  201   1H2     G  18          H21         G  18   3.517   7.778  -0.316
  202   2H2     G  18          H22         G  18   4.415   8.137   1.168
  203   1H2*    G  18          1H2'        G  18   0.879  10.554   6.664
  204   2H2*    G  18          2H2'        G  18   2.527  11.136   6.325
  205   1H5*    A  19          1H5'        A  19   5.712   9.805   6.161
  206   2H5*    A  19          2H5'        A  19   6.942  11.036   6.502
  207    H4*    A  19           H4'        A  19   6.979  10.427   4.114
  208    H3*    A  19           H3'        A  19   6.741  13.123   4.988
  209    H1*    A  19           H1'        A  19   5.297  11.409   1.856
  210    H8     A  19           H8         A  19   2.795  12.505   4.432
  211   1H6     A  19          H61         A  19  -1.525  11.121   0.118
  212   2H6     A  19          H62         A  19  -1.330  11.665   1.793
  213    H2     A  19           H2         A  19   2.397  10.675  -1.677
  214   1H2*    A  19          1H2'        A  19   4.659  13.385   4.128
  215   2H2*    A  19          2H2'        A  19   5.516  13.660   2.625
  216   1H5*    C  20          1H5'        C  20   7.906  12.994   0.379
  217   2H5*    C  20          2H5'        C  20   9.027  14.349   0.132
  218    H4*    C  20           H4'        C  20   7.208  14.506  -1.458
  219    H3*    C  20           H3'        C  20   7.103  16.424   0.852
  220    H1*    C  20           H1'        C  20   4.694  14.995  -1.743
  221   1H4     C  20          H41         C  20  -0.993  14.508   0.720
  222   2H4     C  20          H42         C  20  -0.479  14.852   2.388
  223    H5     C  20           H5         C  20   1.898  15.353   2.892
  224    H6     C  20           H6         C  20   4.177  15.473   1.849
  225    H3T    C  20           H3T        C  20   7.707  17.942  -0.835
  226   1H2*    C  20          1H2'        C  20   4.974  17.083   0.397
  227   2H2*    C  20          2H2'        C  20   5.265  17.184  -1.369