*HEADER    DNA                                     28-NOV-03   1RMX              
*TITLE     A SHORT LEXITROPSIN THAT RECOGNIZES THE DNA MINOR GROOVE AT           
*TITLE    2 5'-ACTAGT-3': UNDERSTANDING THE ROLE OF ISOPROPYL-THIAZOLE           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3';                    
*COMPND   3 CHAIN: A, B;                                                         
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES                                                       
*KEYWDS    MINOR-GROOVE-DNA COMPLEX, SIDE-BY-SIDE BINDING, DNA                   
*KEYWDS   2 RECOGNITION                                                          
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    N.G.ANTHONY, B.F.JOHNSTON, A.I.KHALAF, S.P.MACKAY,                    
*AUTHOR   2 J.A.PARKINSON, C.J.SUCKLING, R.D.WAIGH                               
*REVDAT   1   24-AUG-04 1RMX    0                                                


C1	H1'	C1	H6	3.67
C11	H1'	C11	H6	3.67
C1	H1'	G2	H8	2.42
C11	H1'	G12	H8	2.42
C1	H1'	C1	H2'	2.95
C11	H1'	C11	H2'	2.96
C1	H2'	C1	H6	2.75
C1	H2'	G2	H8	3.09
C11	H2'	G12	H8	3.09
C1	H1'	C1	H2"	2.46
C11	H1'	C11	H2"	2.46
C1	H2"	C1	H6	3.43
C11	H2"	C11	H6	3.42
C1	H2"	G2	H4'	2.80
C11	H2"	G12	H4'	2.80
C1	H2"	G2	H8	3.13
C11	H2"	G12	H8	3.13
C1	H1'	C1	H3'	2.59
C11	H1'	C11	H3'	2.59
C1	H2'	C1	H3'	2.60
C11	H2'	C11	H3'	2.60
C1	H2"	C1	H3'	2.93
C11	H2"	C11	H3'	2.93
C1	H3'	C1	H6	4.14
C11	H3'	C11	H6	4.12
C1	H3'	G2	H8	3.75
C11	H3'	G12	H8	3.75
C1	H4'	C1	H1'	3.10
C11	H4'	C11	H1'	3.10
C1	H4'	C1	H6	3.33
C11	H4'	C11	H6	3.33
C1	H6	C1	H5	2.75
C11	H6	C11	H5	2.75
C1	H6	G2	H8	4.28
C11	H6	G12	H8	4.28
G2	H1'	G2	H8	3.80
G12	H1'	G12	H8	3.85
G2	H1'	A3	H4'	6.28
G12	H1'	A13	H4'	4.13
G2	H1'	A3	H5"	3.09
G12	H1'	A13	Q5'	3.73
G2	H1'	A3	H8	3.12
G12	H1'	A13	H8	3.17
G2	H1'	G2	H2'	2.59
G12	H1'	G12	H2'	2.63
G2	H2'	G2	H8	2.48
G12	H2'	G12	H8	2.48
G2	H2'	A3	H3'	2.49
G12	H2'	A13	H3'	2.50
G2	H2'	A3	H4'	3.70
G12	H2'	A13	H4'	3.70
G2	H2'	A3	H8	2.65
G12	H2'	A13	H8	2.66
G2	H2'	C4	H5	2.77
G12	H2'	C14	H5	2.77
G2	H1'	G2	H2"	2.36
G12	H1'	G12	H2"	2.40
G2	H2"	G2	H3'	2.78
G12	H2"	G12	H3'	2.78
G2	H4'	G2	H2"	3.64
G12	H4'	G12	H2"	3.64
G2	H2"	G2	H8	3.01
G12	H2"	G12	H8	3.01
G2	H2"	A3	H8	2.93
G12	H2"	A13	H8	2.93
G2	H1'	G2	H3'	3.48
G12	H1'	G12	H3'	3.53
G2	H3'	G2	H8	3.94
G12	H3'	G12	H8	3.94
G2	H4'	G2	H1'	2.94
G12	H4'	G12	H1'	2.98
G2	H4'	G2	H3'	2.74
G12	H4'	G12	H3'	2.74
G2	H4'	G2	H8	4.61
G12	H4'	G12	H8	4.61
G2	H4'	A3	H8	4.79
G12	H4'	A13	H8	4.79
G2	H5'	G2	H3'	2.71
G12	H5'	G12	H3'	2.71
G2	H5'	G2	H4'	2.56
G12	H5'	G12	H4'	2.56
G2	H5'	G2	H8	4.73
G12	H5'	G12	H8	4.73
G2	H5"	G2	H3'	3.10
G12	H5"	G12	H3'	3.10
G2	H5"	G2	H4'	2.44
G12	H5"	G12	H4'	2.44
G2	H5"	G2	H8	3.70
G12	H5"	G12	H8	3.70
G2	H8	A3	H2'	2.45
G12	H8	A13	H2'	2.45
G2	H8	A3	H8	5.25
G12	H8	A13	H8	5.25
L1	H1	T5	Q5'	3.40
A16	H8	L2	H2	4.41
A6	H8	L1	H2	4.42
T15	H3	L2	H2	3.13
A3	H1'	A3	H2	4.37
A13	H1'	A13	H2	4.37
A3	H1'	A3	H8	3.66
A13	H1'	A13	H8	3.66
A3	H1'	C4	H6	3.27
A13	H1'	C14	H6	3.27
A3	H1'	L2	Q31M	5.96
A13	H1'	L1	Q31M	5.95
A3	H2	L2	H27'	3.22
A13	H2	L1	H27'	3.22
A3	H2	L2	H27"	3.02
A13	H2	L1	H27"	3.02
A3	H2	L2	H28'	3.38
A13	H2	L1	H28'	3.38
A3	H2	L2	H28"	3.18
A13	H2	L1	H28"	3.18
A3	H2	L2	Q32M	7.24
A13	H2	L1	Q32M	7.22
G2	H3'	A3	H2'	2.84
G12	H3'	A13	H2'	2.84
G2	H4'	A3	H2'	3.39
G12	H4'	A13	H2'	3.39
A3	H1'	A3	H2'	2.76
A13	H1'	A13	H2'	2.71
A3	H2'	A3	H8	5.28
A13	H2'	A13	H8	5.28
A3	H2'	A3	Q5'	3.36
A13	H2'	A13	Q5'	3.78
A3	H2'	C4	H6	3.56
A13	H2'	C14	H6	3.56
A3	H1'	A3	H2"	2.46
A13	H1'	A13	H2"	2.46
A3	H4'	A3	H2"	3.40
A13	H4'	A13	H2"	3.41
A3	H2"	A3	H8	2.73
A13	H2"	A13	H8	2.73
A3	H2"	C4	H6	3.02
A13	H2"	C14	H6	3.03
A3	H1'	A3	H3'	3.49
A13	H1'	A13	H3'	3.50
A3	H2"	A3	H3'	2.68
A13	H2"	A13	H3'	2.68
A3	H3'	A3	H8	3.68
A13	H3'	A13	H8	3.68
A3	H4'	A3	H1'	2.98
A13	H4'	A13	H1'	2.99
A3	H4'	A3	H3'	2.76
A13	H4'	A13	H3'	2.77
A3	H4'	A3	H8	4.47
A13	H4'	A13	H8	4.48
G2	H2'	A3	H5"	3.06
G12	H2'	A13	Q5'	3.49
A3	H5"	A3	H2"	3.38
A13	H2"	A13	Q5'	3.75
A3	H1'	A3	Q5'	3.89
A13	H1'	A13	Q5'	4.48
A3	H3'	A3	Q5'	2.82
A13	H3'	A13	Q5'	3.35
A3	H4'	A3	Q5'	2.21
A13	H4'	A13	Q5'	2.42
A3	H8	A3	Q5'	3.96
A13	H8	A13	Q5'	4.55
A3	H2	C4	H1'	4.18
A13	H2	C14	H1'	4.18
C4	H1'	C4	H6	3.20
C14	H1'	C14	H6	3.20
C4	H1'	T5	H6	5.47
C14	H1'	T15	H6	5.27
C4	H1'	L1	H1	3.07
C14	H1'	L2	H1	3.07
C4	H1'	L1	H2	4.34
C14	H1'	L2	H2	4.34
C4	H1'	L2	Q31M	5.64
C14	H1'	L1	Q31M	5.69
C4	H1'	C4	H2'	2.56
C14	H1'	C14	H2'	2.57
C4	H2'	C4	H3'	3.49
C14	H2'	C14	H3'	3.51
C4	H4'	C4	H2'	3.42
C14	H4'	C14	H2'	3.45
C4	H2'	C4	H5	3.26
C14	H2'	C14	H5	3.29
C4	H2'	C4	H6	2.71
C14	H2'	C14	H6	2.72
C4	H2'	T5	H6	2.14
C14	H2'	T15	H6	2.15
C4	H1'	C4	H2"	2.42
C14	H1'	C14	H2"	2.44
C4	H2"	C4	H3'	3.77
C14	H2"	C14	H3'	3.78
C4	H4'	C4	H2"	3.38
C14	H4'	C14	H2"	3.40
C4	H2"	C4	H6	6.00
C14	H2"	C14	H6	4.94
C4	H2"	T5	H6	2.57
C14	H2"	T15	H6	2.58
C4	H2"	L1	H1	4.19
C14	H2"	L2	H1	4.22
C4	H1'	C4	H3'	3.39
C14	H1'	C14	H3'	3.40
C4	H3'	C4	H6	3.23
C14	H3'	C14	H6	3.23
C4	H4'	C4	H1'	3.02
C14	H4'	C14	H1'	3.04
C4	H4'	C4	H3'	2.86
C14	H4'	C14	H3'	2.86
C4	H4'	C4	H6	3.74
C14	H4'	C14	H6	3.74
C4	H4'	L2	Q32M	5.64
C14	H4'	L1	Q32M	5.63
A3	H8	C4	H42	4.68
A13	H8	C14	H42	4.68
C4	H41	C4	H42	2.67
C14	H41	C14	H42	2.66
A3	H1'	C4	H5	3.45
A13	H1'	C14	H5	3.38
A3	H2'	C4	H5	3.40
A13	H2'	C14	H5	3.40
A3	H2"	C4	H5	3.07
A13	H2"	C14	H5	3.08
A3	H8	C4	H5	4.11
A13	H8	C14	H5	4.11
C4	H5	C4	H41	3.59
C14	H5	C14	H41	3.82
C4	H5	C4	H42	3.12
C14	H5	C14	H42	3.12
C4	H6	C4	H5	2.95
C14	H6	C14	H5	2.93
A3	H8	C4	H6	4.79
A13	H8	C14	H6	4.79
C4	Q5'	A3	H1'	3.32
C14	Q5'	A13	H1'	4.17
C4	Q5'	A3	H4'	3.27
C14	Q5'	A13	H4'	3.65
C4	Q5'	C4	H3'	3.79
C14	Q5'	C14	H3'	4.33
C4	Q5'	C4	H6	3.86
C14	Q5'	C14	H6	4.42
T5	H1'	T5	H6	3.41
T15	H1'	T15	H6	3.41
T5	H1'	T5	Q5'	2.47
T15	H1'	T15	Q5'	2.36
T5	H1'	A6	H8	4.85
T15	H1'	A16	H8	4.84
T5	H1'	L1	H1	3.13
T15	H1'	L2	H2	2.90
T5	H1'	L1	H2	2.83
T5	H1'	L1	H4	4.76
T15	H1'	L2	H4	4.75
T5	H1'	L1	H7	3.56
T15	H1'	L2	H7	3.55
T5	H1'	T5	H2'	2.45
T15	H1'	T15	H2'	2.44
T5	H2'	T5	H3'	3.39
T15	H2'	T15	H3'	3.39
T5	H2'	T5	H6	2.60
T15	H2'	T15	H6	2.61
T5	H1'	T5	H2"	2.95
T15	H1'	T15	H2"	2.94
T5	H2"	T5	H3'	3.71
T15	H2"	T15	H3'	3.71
T5	H2"	T5	H6	2.52
T15	H2"	T15	H6	2.53
T5	H5"	T5	H3'	3.00
T15	H3'	T15	Q5'	2.77
T5	H3'	T5	H6	3.48
T15	H3'	T15	H6	3.49
T5	H3'	T5	Q5'	2.90
T5	H3'	L1	H1	4.42
T15	H3'	L2	H1	4.42
C4	H1'	T5	H4'	3.49
C14	H1'	T15	H4'	3.49
T5	H4'	T5	H1'	2.73
T15	H4'	T15	H1'	2.74
T5	H4'	T5	H3'	3.01
T15	H4'	T15	H3'	3.00
T5	H4'	T5	Q5'	2.72
T15	H4'	T15	Q5'	2.27
T5	H5"	T5	H4'	2.41
T5	H4'	T5	H6	4.48
T15	H4'	T15	H6	4.48
T5	H4'	L1	H1	3.12
T15	H4'	L2	H1	3.12
T5	H4'	L1	H2	3.74
T15	H4'	L2	H2	3.74
T5	H4'	L1	H4	4.19
T15	H4'	L2	H4	4.26
T5	H4'	L1	H7	4.99
T15	H4'	L2	H7	5.00
C4	H1'	T5	Q5'	4.12
C14	H1'	T15	Q5'	4.10
A6	H1'	T5	Q5'	3.60
A16	H1'	T15	Q5'	3.21
C4	H1'	T5	H5"	3.20
C4	H4'	T5	H5"	3.93
C14	H4'	T15	Q5'	3.44
T5	H5"	T5	H6	4.41
T15	H6	T15	Q5'	4.03
T5	H5"	L1	H2	4.30
L2	H2	T15	Q5'	4.22
C4	H3'	T5	H6	4.42
C14	H3'	T15	H6	4.43
C4	H4'	T5	H6	4.06
C14	H4'	T15	H6	4.06
C4	Q5'	T5	H6	4.06
C14	Q5'	T15	H6	4.56
T5	H6	L1	H1	4.77
T15	H6	L2	H1	4.78
C4	H2"	T5	Q5'	2.99
C14	H2"	T15	Q5'	2.80
T5	Q5M	T5	Q5'	4.93
T15	Q5M	T15	Q5'	5.66
C4	H1'	T5	Q5M	4.48
C14	H1'	T15	Q5M	5.40
C14	H2"	T15	Q5M	6.09
C4	H5	T5	Q5M	3.39
C14	H5	T15	Q5M	4.24
T5	H6	T5	Q5M	3.44
T15	H6	T15	Q5M	4.01
A6	H5'	A6	H1'	2.82
A16	H5'	A16	H1'	2.82
A6	H1'	A6	H8	3.84
A16	H1'	A16	H8	3.84
A6	H1'	G7	H8	3.26
A16	H1'	G17	H8	3.27
A6	H2	L1	H26	5.72
A16	H2	L2	H26	5.71
A6	H1'	A6	H2'	2.71
A16	H1'	A16	H2'	2.71
A6	H4'	A6	H2'	3.52
A16	H4'	A16	H2'	3.52
A6	H2'	G7	H8	3.15
A16	H2'	G17	H8	3.16
A6	H1'	A6	H2"	2.39
A16	H1'	A16	H2"	2.37
A6	H4'	A6	H2"	3.56
A16	H4'	A16	H2"	3.56
A6	H5'	A6	H2"	2.95
A16	H5'	A16	H2"	2.95
A6	H2"	G7	H8	2.81
A16	H2"	G17	H8	2.73
A6	H4'	A6	H1'	3.30
A16	H4'	A16	H1'	3.30
A6	H5'	A6	H4'	2.34
A16	H5'	A16	H4'	2.33
A6	H4'	L1	H4	3.32
A16	H4'	L2	H4	3.29
A6	H4'	L1	H7	5.41
A16	H4'	L2	H7	5.42
A16	H1'	L2	H7	3.39
A6	H4'	L1	Q5M	3.00
A16	H5'	L2	H11	3.18
A6	H5'	L1	H11	3.16
A6	H5"	T5	Q5'	3.19
A16	H5"	T15	Q5'	2.72
A6	H5"	A6	H4'	2.34
A16	H5"	A16	H4'	2.35
A16	H5"	L2	H4	3.47
A6	H5"	L1	H4	3.43
A16	H5"	L2	H7	4.91
A6	H5"	L1	H7	4.90
L2	H2	L1	H16	3.25
T5	H3	L1	H2	3.13
G7	H1'	G7	H8	5.66
G17	H1'	G17	H8	5.96
G7	H1'	T8	H1'	3.90
G17	H1'	T18	H1'	3.91
G7	H1'	T8	H6	3.15
G17	H1'	T18	H6	3.12
G17	H1'	T18	Q5M	5.89
G7	H1'	C9	H2"	2.93
G17	H1'	C19	H2"	2.96
G7	H1'	G7	H2'	2.53
G17	H1'	G17	H2'	2.75
G7	H2'	G7	H8	2.53
G17	H2'	G17	H8	2.57
G7	H2'	T8	H6	3.08
G17	H2'	T18	H6	3.00
G7	H1'	G7	H2"	2.15
G17	H1'	G17	H2"	2.19
G7	H2"	G7	H8	2.95
G17	H2"	G17	H8	3.02
G7	H2"	T8	H5"	2.73
G17	H2"	T18	H5"	2.78
G7	H2"	T8	H6	2.71
G17	H2"	T18	H6	2.65
G7	H2"	L1	H14	3.86
G17	H2"	L2	H14	3.83
G7	H1'	G7	H3'	1.15
G17	H1'	G17	H3'	1.18
G7	H2'	G7	H3'	2.07
G17	H2'	G17	H3'	2.13
G7	H2"	G7	H3'	2.51
G17	H2"	G17	H3'	2.53
G7	H4'	G7	H3'	2.58
G17	H4'	G17	H3'	2.57
G7	H3'	G7	H8	2.99
G17	H3'	G17	H8	3.02
G7	H3'	T8	H5'	2.48
G17	H3'	T18	H5'	2.51
G7	H3'	T8	H5"	1.77
G17	H3'	T18	H5"	1.81
G7	H3'	T8	H6	4.39
G17	H3'	T18	H6	4.35
G7	H3'	T8	Q5M	4.58
G17	H3'	T18	Q5M	6.03
G7	H3'	L1	H11	3.86
G17	H3'	L2	H11	3.82
A6	H1'	G7	H4'	4.05
A16	H1'	G17	H4'	4.06
G7	H4'	G7	H1'	2.47
G17	H4'	G17	H1'	2.58
G7	H5'	G7	H4'	2.30
G17	H5'	G17	H4'	2.30
G7	H5"	G7	H4'	2.36
G17	H5"	G17	H4'	2.36
G7	H4'	L1	H11	2.92
G17	H4'	L2	H11	2.91
G17	H4'	L2	H14	3.94
G7	H4'	L1	H14	3.94
G7	H4'	L1	Q12M	4.68
G17	H1	L2	H14	2.54
G17	H4'	L2	Q12M	4.84
A6	H1'	G7	H5"	3.25
A16	H1'	G17	H5"	3.25
G7	H5"	L1	H14	3.59
G17	H5"	L2	H14	3.59
G7	H5"	L1	H4	3.83
G17	H5"	L2	H4	3.82
G17	H5"	L2	H7	4.19
G7	H5"	L1	H7	4.19
T8	H1'	T8	H6	3.56
T18	H1'	T18	H6	3.59
T8	H1'	T8	Q5M	4.87
T18	H1'	T18	Q5M	5.90
T8	H1'	C9	H6	3.64
T18	H1'	C19	H6	3.64
T8	H1'	A13	H2	4.61
A3	H2	T18	H1'	4.61
T8	H1'	L1	H26	2.77
T18	H1'	L2	H26	2.77
T8	H1'	T8	H2'	2.62
T18	H1'	T18	H2'	2.61
T8	H2'	T8	H3'	2.49
T18	H2'	T18	H3'	2.49
T8	H2'	T8	H6	2.63
T18	H2'	T18	H6	2.62
T8	H2'	C9	H2"	3.08
T18	H2'	C19	H2"	3.08
T8	H2'	C9	H5	3.18
T18	H2'	C19	H5	3.18
T8	H2'	C9	H6	3.07
T18	H2'	C19	H6	3.08
T8	H1'	T8	H2"	2.32
T18	H1'	T18	H2"	2.32
T8	H2"	T8	H3'	2.91
T18	H2"	T18	H3'	2.91
T8	H2"	T8	H6	3.25
T18	H2"	T18	H6	3.26
T8	H2"	C9	H4'	3.66
T18	H2"	C19	H4'	3.65
T8	H2"	C9	H5	3.40
T18	H2"	C19	H5	3.41
T8	H2"	C9	H5"	2.98
T18	H2"	C19	H5"	2.98
T8	H2"	C9	H6	2.87
T18	H2"	C19	H6	2.85
T8	H1'	T8	H3'	3.30
T18	H1'	T18	H3'	3.30
T8	H3'	T8	H6	3.36
T18	H3'	T18	H6	3.37
T8	H3'	C9	H5	5.34
T18	H3'	C19	H5	5.34
T8	H3'	C9	H6	3.23
T18	H3'	C19	H6	3.22
G7	H1'	T8	H5'	3.65
G17	H1'	T18	H5'	3.44
T8	H5'	T8	H1'	3.87
T18	H5'	T18	H1'	3.84
T8	H5'	T8	H3'	2.83
T18	H5'	T18	H3'	2.82
T8	H5'	T8	H6	4.12
T18	H5'	T18	H6	4.07
T8	H5'	L2	H1	3.73
T18	H5'	L1	H1	3.71
T18	H5'	L1	H11	3.34
T18	H5'	L2	H11	3.37
T8	H5"	T8	H1'	3.70
T18	H5"	T18	H1'	3.74
T8	H5"	T8	H3'	3.06
T18	H5"	T18	H3'	3.10
T8	H5"	T18	H5'	1.93
T8	H5"	T8	H6	4.24
T18	H5"	T18	H6	4.28
T8	H5"	L2	H1	3.24
T18	H5"	L1	H1	3.28
G7	H8	T8	H6	4.38
G17	H8	T18	H6	4.34
T8	H6	C9	H6	4.82
T18	H6	C19	H6	2.18
G17	H2'	T18	Q5M	4.74
G17	H2"	T18	Q5M	4.93
G7	H8	T8	Q5M	3.88
G17	H8	T18	Q5M	4.53
T8	H6	T8	Q5M	4.15
T18	H6	T18	Q5M	4.18
C9	H41	T8	Q5M	5.24
C19	H41	T18	Q5M	6.27
C9	H42	T8	Q5M	4.58
C19	H42	T18	Q5M	5.61
C9	H5	T8	Q5M	5.01
C19	H5	T18	Q5M	6.11
C9	H1'	C9	H6	3.53
C19	H1'	C19	H6	3.51
C9	H1'	G10	H8	3.74
C19	H1'	G20	H8	3.74
C9	H1'	A13	H2	4.24
A3	H2	C19	H1'	4.24
C9	H1'	C9	H2'	2.70
C19	H1'	C19	H2'	2.71
C9	H4'	C9	H2'	3.51
C19	H4'	C19	H2'	3.51
C9	H2'	C9	H5	3.61
C19	H2'	C19	H5	3.61
C9	H2'	C9	H6	2.47
C19	H2'	C19	H6	2.46
C9	H2'	G10	H8	3.45
C19	H2'	G20	H8	3.45
T8	H1'	C9	H2"	2.47
T18	H1'	C19	H2"	2.48
T8	H3'	C9	H2"	2.72
T18	H3'	C19	H2"	2.73
T8	H5'	C9	H2"	2.35
T18	H5'	C19	H2"	2.33
T8	H5"	C9	H2"	2.30
T18	H5"	C19	H2"	2.33
T8	H6	C9	H2"	3.86
T18	H6	C19	H2"	3.94
C9	H1'	C9	H2"	2.33
C19	H1'	C19	H2"	2.33
C9	H4'	C9	H2"	3.06
C19	H4'	C19	H2"	3.06
C9	H5"	C9	H2"	2.89
C19	H5"	C19	H2"	2.88
C9	H2"	C9	H6	2.92
C19	H2"	C19	H6	2.86
C9	H2"	G10	H8	3.27
C19	H2"	G20	H8	3.20
C9	H1'	C9	H3'	3.25
C19	H1'	C19	H3'	3.25
C9	H2'	C9	H3'	2.63
C19	H2'	C19	H3'	2.63
C9	H2"	C9	H3'	2.74
C19	H2"	C19	H3'	2.74
C9	H4'	C9	H3'	2.83
C19	H4'	C19	H3'	2.82
C9	H5'	C9	H3'	2.82
C19	H5'	C19	H3'	2.81
C9	H5"	C9	H3'	3.12
C19	H5"	C19	H3'	3.11
C9	H3'	C9	H6	3.44
C19	H3'	C19	H6	3.42
C9	H3'	G10	H8	4.59
C19	H3'	G20	H8	4.58
C9	H3'	L1	Q31M	4.95
C19	H3'	L2	Q31M	4.93
C9	H3'	L1	Q32M	5.84
C19	H3'	L2	Q32M	5.84
C9	H4'	C9	H1'	2.90
C19	H4'	C19	H1'	2.90
C9	H4'	C9	H6	3.59
C19	H4'	C19	H6	3.57
C9	H4'	G10	H8	2.80
C19	H4'	G20	H8	2.80
C9	H41	C9	H42	2.61
C19	H41	C19	H42	2.62
T8	H6	C9	H5	3.97
T18	H6	C19	H5	4.06
C9	H5	C9	H41	3.68
C19	H5	C19	H41	3.68
C9	H5	C9	H42	3.14
C19	H5	C19	H42	3.14
C9	H6	C9	H5	2.97
C19	H6	C19	H5	2.96
T8	H2"	C9	H5'	3.17
T18	H2"	C19	H5'	3.17
T8	H1'	C9	H5"	3.18
T18	H1'	C19	H5"	3.14
C9	H5"	C9	H4'	2.49
C19	H5"	C19	H4'	2.51
C9	H5"	C9	H6	3.62
C19	H5"	C19	H6	3.60
C9	H5"	L1	H22	3.11
C19	H5"	L2	H22	3.11
C9	H5"	L1	Q24M	5.19
C19	H5"	L2	Q24M	5.15
C9	H6	G10	H8	4.90
C19	H6	G20	H8	4.88
G10	H1'	G10	H8	3.39
G20	H1'	G20	H8	3.36
G10	H1'	G10	H2'	2.88
G20	H1'	G20	H2'	2.81
G10	H2'	G10	H3'	2.52
G20	H2'	G20	H3'	4.01
G10	H4'	G10	H2'	3.62
G20	H4'	G20	H2'	3.61
G10	H2'	G10	H8	2.63
G20	H2'	G20	H8	2.63
G10	H1'	G10	H2"	2.37
G20	H1'	G20	H2"	2.38
G10	H4'	G10	H2"	3.33
G20	H4'	G20	H2"	3.33
G10	H2"	G10	H8	3.15
G20	H2"	G20	H8	3.24
G10	H1'	G10	H3'	3.53
G20	H1'	G20	H3'	3.53
G10	H2"	G10	H3'	2.76
G20	H2"	G20	H3'	2.76
G10	H4'	G10	H3'	2.87
G20	H4'	G20	H3'	2.88
G10	H3'	G10	H8	3.63
G20	H3'	G20	H8	3.62
G10	H4'	G10	H1'	3.03
G20	H4'	G20	H1'	2.93
G10	H4'	G10	H8	4.57
G20	H4'	G20	H8	4.84
C14	H1'	L1	H28'	3.25
C4	H1'	L2	H28'	3.25
C14	H1'	L1	H28"	3.08
C4	H1'	L2	H28"	3.08
A6	H1'	L1	H11	3.50
A16	H1'	L2	H11	4.43
A6	H1'	L1	H14	3.24
A16	H1'	L2	H14	3.25
A6	H1'	L1	H7	3.34
L2	H7	L1	H16	2.88
G7	H1'	L1	H11	4.00
G17	H1'	L2	H11	3.99
G7	H1'	L1	H14	2.31
G17	H1'	L2	H14	2.28
L2	H16	L1	H2	3.24
L2	H1	T15	Q5'	3.38
L1	H2	L1	H1	2.78
L2	H2	L2	H1	2.80
L2	H26	L1	H1	4.19
L2	H1	L1	H26	4.19
L2	H29"	L1	H1	2.91
L2	H1	L1	H29"	2.90
L2	Q32M	L1	H1	5.88
L2	H1	L1	Q32M	5.86
A6	H2	L1	H14	3.04
A16	H2	L2	H14	3.10
L1	H11	L1	H14	4.72
L2	H11	L2	H14	4.60
A16	H2	L1	H2	4.58
A6	H2	L2	H2	4.58
L2	H14	L2	H22	4.17
L1	H22	L1	Q23M	3.76
L2	H22	L2	Q23M	3.77
L1	H22	L1	Q24M	3.76
L2	H22	L2	Q24M	3.76
C9	H4'	L1	H26	4.46
C19	H4'	L2	H26	4.45
A13	H2	L1	H26	4.50
A3	H2	L2	H26	4.50
C9	H1'	L1	H27'	3.10
C19	H1'	L2	H27'	2.85
C9	H4'	L1	H27'	3.28
C19	H4'	L2	H27'	3.21
L1	H26	L1	H27'	2.96
L2	H26	L2	H27'	3.02
L2	H1	L1	H27'	4.10
L2	H27'	L1	H1	4.10
T8	H1'	L1	H27"	3.45
T18	H1'	L2	H27"	3.45
C9	H1'	L1	H27"	3.08
C19	H1'	L2	H27"	2.98
C9	H4'	L1	H27"	3.55
C19	H4'	L2	H27"	3.82
L1	H26	L1	H27"	2.91
L2	H26	L2	H27"	2.87
C14	H4'	L1	H28'	3.75
C4	H4'	L2	H28'	3.76
C9	H1'	L1	H28'	3.86
C19	H1'	L2	H28'	3.86
C9	H4'	L1	H28'	3.98
C19	H4'	L2	H28'	3.98
L1	H26	L1	H28'	3.90
L2	H26	L2	H28'	3.89
L1	H27'	L1	H28'	2.83
L2	H27'	L2	H28'	3.28
L1	H27"	L1	H28'	2.68
L2	H27"	L2	H28'	2.78
L1	H28'	L1	H29'	2.83
L2	H28'	L2	H29'	2.69
L1	H28'	L1	H29"	2.49
L2	H28'	L2	H29"	2.49
L1	H28'	L1	Q31M	4.71
L2	H28'	L2	Q31M	5.22
L1	H28'	L1	Q32M	5.04
L2	H28'	L2	Q32M	4.91
L2	H1	L1	H28'	4.08
L2	H28'	L1	H1	4.08
C14	H4'	L1	H28"	3.63
C4	H4'	L2	H28"	3.63
L1	H26	L1	H28"	2.75
L2	H26	L2	H28"	2.75
L1	H27'	L1	H28"	3.71
L2	H27'	L2	H28"	3.59
L1	H27"	L1	H28"	3.60
L2	H27"	L2	H28"	2.78
L1	H28"	L1	H29'	2.89
L2	H28"	L2	H29'	2.75
L1	H28"	L1	H29"	2.34
L2	H28"	L2	H29"	2.41
L1	H28"	L1	Q31M	5.44
L2	H28"	L2	Q31M	5.40
L1	H28"	L1	Q32M	4.98
L2	H28"	L2	Q32M	5.00
L2	H1	L1	H28"	3.70
L2	H28"	L1	H1	3.70
A13	H2	L1	H29'	3.92
A3	H2	L2	H29'	3.92
C14	H1'	L1	H29'	2.91
C4	H1'	L2	H29'	2.84
C14	H4'	L1	H29'	3.25
C4	H4'	L2	H29'	3.27
L2	H1	L1	H29'	3.50
L2	H29'	L1	H1	3.62
C14	H1'	L1	H29"	2.81
C4	H1'	L2	H29"	3.17
C14	H4'	L1	H29"	3.66
C4	H4'	L2	H29"	3.68
L2	H2	L1	H29"	4.32
L2	H29"	L1	H2	4.33
L1	H29"	L1	Q31M	3.84
L2	H29"	L2	Q31M	3.99
L1	H29"	L1	Q32M	3.52
L2	H29"	L2	Q32M	3.49
A6	H5'	L1	H4	3.11
A16	H5'	L2	H4	3.11
L1	H1	L1	H4	4.61
L2	H1	L2	H4	4.73
L1	H2	L1	H4	4.47
L2	H2	L2	H4	3.84
L2	Q23M	L1	H4	6.28
L2	H4	L1	Q23M	6.52
L2	Q24M	L1	H4	3.89
L2	H4	A3	H2	3.87
A16	H2	L1	H7	3.06
A6	H2	L2	H7	3.06
L1	H1	L1	H7	4.20
L2	H1	L2	H7	4.23
L1	H2	L1	H7	3.18
L2	H2	L2	H7	3.21
L1	H4	L1	H7	4.05
L2	H4	L2	H7	4.24
T5	H3	L2	H14	1.36
L1	H11	L1	Q12M	3.98
L2	H11	L2	Q12M	3.74
L1	H14	L1	Q12M	7.01
L2	H14	L2	Q12M	7.01
T8	H3	L1	H26	3.76
C19	H2"	L2	Q23M	4.99
C9	H5"	L1	Q23M	4.40
C19	H5"	L2	Q23M	4.46
L1	Q24M	L1	Q32M	8.37
L2	Q24M	L2	Q32M	8.34
A13	H2	L1	Q31M	6.50
A3	H2	L2	Q31M	6.47
C14	H4'	L1	Q31M	4.63
C4	H4'	L2	Q31M	4.62
C9	H4'	L1	Q31M	4.54
C19	H4'	L2	Q31M	4.50
G10	H4'	L1	Q31M	5.70
G20	H4'	L2	Q31M	5.70
C14	H1'	L1	Q32M	5.90
C4	H1'	L2	Q32M	5.92
C9	H1'	L1	Q32M	5.12
C19	H1'	L2	Q32M	5.14
C9	H4'	L1	Q32M	4.14
C19	H4'	L2	Q32M	4.17
G10	H4'	L1	Q32M	6.67
G20	H4'	L2	Q32M	6.66
A6	H1'	L1	Q5M	4.92
A16	H1'	L2	Q5M	4.92
L1	H11	L1	Q5M	4.40
L2	H11	L2	Q5M	5.84
L1	H14	L1	Q5M	6.66
L2	H14	L2	Q5M	6.68
L1	H4	L1	Q5M	3.66
L2	H4	L2	Q5M	3.65
L1	H7	L1	Q5M	7.48
L2	H7	L2	Q5M	7.53
C14	H4'	L2	H1	4.85
C4	H4'	L1	H1	4.85
T15	H1'	L2	H1	3.31
L2	H1	L1	Q31M	7.03
L2	Q31M	L1	H1	6.98
L2	Q24M	L1	Q5M	5.91
L2	Q5M	L1	Q24M	5.93
L2	Q5M	L1	H22	3.29
L2	H22	L1	Q5M	3.29
G2	H1	T18	H3	3.13
T8	H3	G12	H1	3.13
G2	H1	A3	H1'	3.47
G12	H1	A13	H1'	3.47
G2	H1	A3	H2	2.93
G12	H1	A13	H2	2.93
A3	H2	G17	H1	2.81
G7	H1	A13	H2	2.81
T5	H3	L1	H9	3.77
C4	H41	T5	H3	2.94
C14	H41	T15	H3	2.94
C4	H41	G17	H1	2.27
G7	H1	C14	H41	2.27
C4	H41	T18	H3	3.66
T8	H3	C14	H41	3.66
C4	H42	T5	H3	3.27
C14	H42	T15	H3	3.27
C4	H42	G17	H1	2.68
G7	H1	C14	H42	2.68
C4	H42	T18	H3	3.90
T8	H3	C14	H42	3.90
C4	H5	T5	H3	3.85
C14	H5	T15	H3	3.84
C4	H5	G17	H1	3.71
G7	H1	C14	H5	3.71
T5	H1'	T5	H3	2.87
T15	H1'	T15	H3	2.86
T5	H1'	L1	H9	3.32
T15	H1'	L2	H9	3.30
L1	H9	T5	Q5'	3.25
C19	H2"	L2	H16	4.50
T5	H6	T5	H3	3.24
T15	H6	T15	H3	3.25
T5	H3	T5	Q5M	3.55
T15	H3	T15	Q5M	4.20
G17	H1	T5	Q5M	3.77
G7	H1	T15	Q5M	4.57
A6	H1'	L1	H16	3.46
A16	H1'	L2	H16	3.45
A6	H1'	L1	H9	1.81
A16	H1'	L2	H9	1.81
A6	H2	G7	H1	3.11
A16	H2	G17	H1	3.11
A6	H2	L1	H9	2.32
A16	H2	L2	H9	2.31
A6	H2'	L1	H9	3.23
A16	H2'	L2	H9	3.23
A6	H4'	L1	H9	3.17
A16	H4'	L2	H9	3.16
A6	H5'	L1	H9	2.74
A16	H5'	L2	H9	2.74
A6	H8	L1	H16	2.89
A6	H8	L2	H16	2.89
G7	H1	L1	H16	3.09
G17	H1	L2	H16	3.09
G7	H1'	L1	H16	1.67
G17	H1'	L2	H16	1.69
G7	H1'	L1	H9	2.63
G17	H1'	L2	H9	2.65
G7	H2'	T15	H3	2.36
T5	H3	G17	H2'	2.41
G7	H2"	L1	H16	2.81
G17	H2"	L2	H16	2.83
G7	H4'	L1	H16	2.71
G17	H4'	L2	H16	2.71
G7	H4'	L1	H9	3.01
G17	H4'	L2	H9	3.01
G7	H8	L1	H16	2.58
G17	H8	L2	H16	2.58
G7	H1	T8	H1'	3.55
G17	H1	T18	H1'	3.54
T8	H1'	T8	H3	3.41
T18	H1'	T18	H3	3.41
T8	H1'	L1	H16	2.54
T18	H1'	L2	H16	2.54
G7	H1	T8	H3	2.97
G17	H1	T18	H3	2.97
T8	H5'	L1	H16	3.01
T18	H5'	L2	H16	3.00
T8	H5"	L1	H16	2.58
T18	H5"	L2	H16	2.62
T8	H6	T8	H3	5.15
T18	H6	T18	H3	5.13
T8	H6	L1	H16	3.68
T18	H6	L2	H16	3.67
T8	H3	T8	Q5M	4.15
T18	H3	T18	Q5M	4.97
G12	H1	T8	Q5M	5.19
G2	H1	T18	Q5M	6.36
C9	H1'	G12	H1	3.41
G2	H1	C19	H1'	3.41
T8	H3	C9	H41	3.24
T18	H3	C19	H41	3.24
C9	H41	G12	H1	2.38
G2	H1	C19	H41	2.38
T8	H3	C9	H42	2.51
T18	H3	C19	H42	2.51
C9	H42	G12	H1	2.62
G2	H1	C19	H42	2.62
T8	H3	C9	H5	4.36
T18	H3	C19	H5	4.36
C9	H5	G12	H1	3.79
G2	H1	C19	H5	3.79
G10	H1'	G12	H1	3.11
G2	H1	G20	H1'	3.11
T8	H3	A13	H2	2.26
A3	H2	T18	H3	2.26
G7	H1	T15	H3	2.78
T5	H3	G17	H1	2.78
T5	H3	A16	H2	2.11
A6	H2	T15	H3	2.10
G17	H1	L1	H1	3.01
G7	H1	L2	H1	3.00
L2	H16	L1	H1	3.43
L2	H1	L1	H16	3.43
L1	H16	L1	H11	4.22
L2	H16	L2	H11	4.22
L1	H9	L1	H11	3.04
L2	H9	L2	H11	3.04
T5	H3	L1	H14	1.36
G7	H1	L1	H14	2.54
L1	H16	L1	H14	1.69
L2	H16	L2	H14	1.69
L1	H9	L1	H14	1.89
L2	H9	L2	H14	1.88
G17	H1	L1	H2	2.71
G7	H1	L2	H2	2.71
L2	H16	L1	H7	2.88
T18	H3	L2	H26	3.76
L1	H9	L1	H2	3.06
L2	H9	L2	H2	3.06
G7	H1	L1	H26	2.62
G17	H1	L2	H26	2.62
L1	H16	L1	H26	2.85
L2	H16	L2	H26	2.86
G7	H1	L1	H27'	3.17
G17	H1	L2	H27'	3.17
T8	H3	L1	H27'	3.80
T18	H3	L2	H27'	3.80
G7	H1	L1	H27"	3.51
G17	H1	L2	H27"	3.51
T8	H3	L1	H27"	3.35
T18	H3	L2	H27"	3.35
T8	H3	L1	H28'	3.62
T18	H3	L2	H28'	3.62
G7	H1	L1	H28"	3.20
G17	H1	L2	H28"	3.20
T8	H3	L1	H28"	3.06
T18	H3	L2	H28"	3.06
T5	H3	L1	H7	2.84
T15	H3	L2	H7	2.85
G17	H1	L1	H7	3.99
G7	H1	L2	H7	3.99
L1	H9	L1	H7	1.82
L2	H9	L2	H7	1.82
T5	H3	L2	H9	3.77
L1	H16	L1	Q12M	4.76
L2	H16	L2	Q12M	4.76
L1	H9	L1	Q12M	4.99
L2	H9	L2	Q12M	4.99
T8	H3	L1	Q31M	7.71
T18	H3	L2	Q31M	7.69
G12	H1	L1	Q31M	4.58
G2	H1	L2	Q31M	4.56
L1	H9	L1	Q5M	3.90
L2	H9	L2	Q5M	3.89
L2	H16	L1	Q5M	4.53
L2	Q5M	L1	H16	4.53
T5	H3	L2	H26	2.22
T15	H3	L1	H26	2.22

  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1          1H5*        C   1 -11.040  15.526   1.210
    2   2H5*    C   1          2H5*        C   1 -11.922  14.861  -0.207
    3    H4*    C   1           H4*        C   1  -9.639  15.628  -0.861
    4    H3*    C   1           H3*        C   1 -10.346  12.671  -1.033
    5    H1*    C   1           H1*        C   1  -7.225  14.991  -0.905
    6   1H4     C   1          1H4         C   1  -2.178  12.341   2.176
    7   2H4     C   1          2H4         C   1  -3.290  11.634   3.366
    8    H5     C   1           H5         C   1  -5.710  11.781   3.157
    9    H6     C   1           H6         C   1  -7.580  12.658   1.927
   10    H5T    C   1           H5T        C   1 -12.044  13.395   1.698
   11   1H2*    C   1          1H2*        C   1  -8.140  12.067  -0.719
   12   2H2*    C   1          2H2*        C   1  -7.702  13.011  -2.186
   13   1H5*    G   2          1H5*        G   2  -7.825  14.561  -4.719
   14   2H5*    G   2          2H5*        G   2  -8.151  13.647  -6.231
   15    H4*    G   2           H4*        G   2  -5.631  13.823  -5.686
   16    H3*    G   2           H3*        G   2  -6.882  11.014  -5.427
   17    H1*    G   2           H1*        G   2  -3.836  12.891  -3.879
   18    H8     G   2           H8         G   2  -6.616  10.924  -2.194
   19    H1     G   2           H1         G   2  -0.571  10.302   0.212
   20   1H2     G   2          1H2         G   2   0.166  11.952  -2.849
   21   2H2     G   2          2H2         G   2   0.872  11.185  -1.411
   22   1H2*    G   2          1H2*        G   2  -4.737  10.190  -4.786
   23   2H2*    G   2          2H2*        G   2  -3.886  11.487  -5.674
   24   1H5*    A   3          1H5*        A   3  -2.794  10.978  -7.641
   25   2H5*    A   3          2H5*        A   3  -2.889   9.750  -8.927
   26    H4*    A   3           H4*        A   3  -1.012   9.275  -7.272
   27    H3*    A   3           H3*        A   3  -3.050   7.319  -8.151
   28    H1*    A   3           H1*        A   3  -0.867   7.633  -5.125
   29    H8     A   3           H8         A   3  -4.450   8.014  -3.678
   30   1H6     A   3          1H6         A   3  -3.439   7.396   0.918
   31   2H6     A   3          2H6         A   3  -1.999   6.851   1.819
   32    H2     A   3           H2         A   3   1.456   6.999  -1.173
   33   1H2*    A   3          1H2*        A   3  -3.839   7.143  -5.860
   34   2H2*    A   3          2H2*        A   3  -2.590   5.870  -5.887
   35   1H5*    C   4          1H5*        C   4   1.478   7.506  -7.974
   36   2H5*    C   4          2H5*        C   4   2.745   6.534  -8.777
   37    H4*    C   4           H4*        C   4   3.144   6.521  -6.381
   38    H3*    C   4           H3*        C   4   2.392   3.919  -7.753
   39    H1*    C   4           H1*        C   4   2.753   5.404  -4.243
   40   1H4     C   4          1H4         C   4  -1.689   4.325   0.288
   41   2H4     C   4          2H4         C   4  -2.961   4.441  -0.942
   42    H5     C   4           H5         C   4  -2.473   4.534  -3.319
   43    H6     C   4           H6         C   4  -0.771   4.800  -4.998
   44   1H2*    C   4          1H2*        C   4   1.305   3.192  -5.787
   45   2H2*    C   4          2H2*        C   4   2.948   3.115  -5.068
   46   1H5*    T   5          1H5*        T   5   5.718   4.059  -4.292
   47   2H5*    T   5          2H5*        T   5   7.335   3.318  -4.320
   48    H4*    T   5           H4*        T   5   6.372   1.680  -3.001
   49    H3*    T   5           H3*        T   5   5.871   0.713  -5.794
   50   1H2*    T   5          1H2*        T   5   3.584   0.805  -5.355
   51   2H2*    T   5          2H2*        T   5   3.900  -0.807  -4.696
   52    H1*    T   5           H1*        T   5   4.329   0.291  -2.413
   53    H3     T   5           H3         T   5   0.764   1.716  -0.007
   54   1H5M    T   5          1H5M        T   5  -1.906   1.740  -3.829
   55   2H5M    T   5          2H5M        T   5  -1.407   0.092  -4.294
   56   3H5M    T   5          3H5M        T   5  -0.782   1.512  -5.186
   57    H6     T   5           H6         T   5   1.484   0.739  -4.666
   58   1H5*    A   6          1H5*        A   6   8.982   0.410  -2.070
   59   2H5*    A   6          2H5*        A   6  10.073  -0.980  -1.778
   60    H4*    A   6           H4*        A   6   8.207  -1.058  -0.177
   61    H3*    A   6           H3*        A   6   8.248  -3.268  -2.283
   62    H1*    A   6           H1*        A   6   5.773  -1.581   0.258
   63    H8     A   6           H8         A   6   5.069  -2.551  -3.362
   64   1H6     A   6          1H6         A   6   0.428  -1.788  -3.424
   65   2H6     A   6          2H6         A   6  -0.832  -1.427  -2.215
   66    H2     A   6           H2         A   6   1.328  -1.554   1.849
   67   1H2*    A   6          1H2*        A   6   6.212  -4.032  -1.489
   68   2H2*    A   6          2H2*        A   6   6.652  -3.715   0.226
   69   1H5*    G   7          1H5*        G   7   8.190  -3.427   2.193
   70   2H5*    G   7          2H5*        G   7   9.178  -4.679   3.002
   71    H4*    G   7           H4*        G   7   7.062  -4.206   4.226
   72    H3*    G   7           H3*        G   7   7.868  -6.854   3.605
   73    H1*    G   7           H1*        G   7   4.230  -5.530   3.493
   74    H8     G   7           H8         G   7   5.808  -5.908   0.001
   75    H1     G   7           H1         G   7  -0.507  -4.358  -0.148
   76   1H2     G   7          1H2         G   7  -0.314  -4.728   3.327
   77   2H2     G   7          2H2         G   7  -1.331  -4.342   1.956
   78   1H2*    G   7          1H2*        G   7   6.280  -7.157   1.848
   79   2H2*    G   7          2H2*        G   7   5.284  -7.733   3.196
   80   1H5*    T   8          1H5*        T   8   3.772  -6.916   5.815
   81   2H5*    T   8          2H5*        T   8   3.634  -8.337   6.901
   82    H4*    T   8           H4*        T   8   1.765  -8.497   5.365
   83    H3*    T   8           H3*        T   8   4.083 -10.113   4.084
   84   1H2*    T   8          1H2*        T   8   2.642 -10.686   2.359
   85   2H2*    T   8          2H2*        T   8   1.198 -10.656   3.384
   86    H1*    T   8           H1*        T   8   0.826  -8.407   3.148
   87    H3     T   8           H3         T   8   0.314  -7.313  -1.185
   88   1H5M    T   8          1H5M        T   8   4.880  -7.862  -1.993
   89   2H5M    T   8          2H5M        T   8   4.686  -9.617  -1.712
   90   3H5M    T   8          3H5M        T   8   5.553  -8.603  -0.520
   91    H6     T   8           H6         T   8   4.044  -8.949   1.363
   92   1H5*    C   9          1H5*        C   9  -1.021  -9.788   5.615
   93   2H5*    C   9          2H5*        C   9  -1.459 -11.209   6.622
   94    H4*    C   9           H4*        C   9  -2.969 -11.104   4.589
   95    H3*    C   9           H3*        C   9  -1.455 -13.450   5.362
   96    H1*    C   9           H1*        C   9  -2.509 -12.246   2.059
   97   1H4     C   9          1H4         C   9   0.802  -9.832  -2.983
   98   2H4     C   9          2H4         C   9   2.264 -10.641  -2.393
   99    H5     C   9           H5         C   9   2.303 -11.931  -0.342
  100    H6     C   9           H6         C   9   1.143 -12.660   1.579
  101   1H2*    C   9          1H2*        C   9   0.097 -13.042   3.547
  102   2H2*    C   9          2H2*        C   9  -1.003 -14.228   2.811
  103   1H5*    G  10          1H5*        G  10  -5.901 -13.232   3.994
  104   2H5*    G  10          2H5*        G  10  -7.111 -14.538   3.890
  105    H4*    G  10           H4*        G  10  -6.930 -13.556   1.674
  106    H3*    G  10           H3*        G  10  -5.427 -16.233   1.830
  107    H1*    G  10           H1*        G  10  -5.585 -13.039  -0.393
  108    H8     G  10           H8         G  10  -2.426 -14.437   1.031
  109    H1     G  10           H1         G  10  -2.164 -12.348  -5.135
  110   1H2     G  10          1H2         G  10  -5.671 -12.416  -4.716
  111   2H2     G  10          2H2         G  10  -4.350 -12.177  -5.882
  112    H3T    G  10           H3T        G  10  -7.815 -16.308   2.083
  113   1H2*    G  10          1H2*        G  10  -4.819 -15.972  -0.408
  114   2H2*    G  10          2H2*        G  10  -6.375 -15.208  -0.846
  115   1H5*    C  11          1H5*        C  11  -1.663 -13.861 -13.615
  116   2H5*    C  11          2H5*        C  11  -2.917 -12.893 -14.460
  117    H4*    C  11           H4*        C  11  -3.756 -13.685 -12.241
  118    H3*    C  11           H3*        C  11  -3.488 -10.737 -12.848
  119    H1*    C  11           H1*        C  11  -3.711 -13.020  -9.747
  120   1H4     C  11          1H4         C  11   0.303 -11.773  -4.815
  121   2H4     C  11          2H4         C  11   1.579 -11.311  -5.962
  122    H5     C  11           H5         C  11   1.194 -11.196  -8.370
  123    H6     C  11           H6         C  11  -0.341 -11.544 -10.182
  124    H5T    C  11           H5T        C  11  -0.779 -11.784 -14.442
  125   1H2*    C  11          1H2*        C  11  -2.624 -10.309 -10.714
  126   2H2*    C  11          2H2*        C  11  -4.275 -10.647 -10.108
  127   1H5*    G  12          1H5*        G  12  -6.969 -11.924  -9.757
  128   2H5*    G  12          2H5*        G  12  -8.389 -10.861 -10.042
  129    H4*    G  12           H4*        G  12  -7.747 -10.815  -7.615
  130    H3*    G  12           H3*        G  12  -7.219  -8.262  -9.248
  131    H1*    G  12           H1*        G  12  -6.084  -9.974  -5.936
  132    H8     G  12           H8         G  12  -3.359  -9.060  -8.483
  133    H1     G  12           H1         G  12  -1.616  -9.819  -2.216
  134   1H2     G  12          1H2         G  12  -5.131 -10.040  -1.865
  135   2H2     G  12          2H2         G  12  -3.579 -10.064  -0.998
  136   1H2*    G  12          1H2*        G  12  -5.547  -7.613  -7.809
  137   2H2*    G  12          2H2*        G  12  -6.704  -7.694  -6.441
  138   1H5*    A  13          1H5*        A  13  -8.251 -10.064  -3.499
  139   2H5*    A  13          2H5*        A  13  -9.788  -9.182  -3.755
  140    H4*    A  13           H4*        A  13  -8.181  -7.888  -2.329
  141    H3*    A  13           H3*        A  13  -8.472  -6.703  -5.169
  142    H1*    A  13           H1*        A  13  -6.080  -6.643  -2.138
  143    H8     A  13           H8         A  13  -4.888  -6.273  -5.823
  144   1H6     A  13          1H6         A  13   0.819  -6.873  -3.596
  145   2H6     A  13          2H6         A  13  -0.201  -6.755  -5.057
  146    H2     A  13           H2         A  13  -2.035  -6.584  -0.049
  147   1H2*    A  13          1H2*        A  13  -6.778  -5.201  -4.727
  148   2H2*    A  13          2H2*        A  13  -7.364  -4.902  -3.076
  149   1H5*    C  14          1H5*        C  14  -8.628  -6.637   0.433
  150   2H5*    C  14          2H5*        C  14  -9.721  -5.242   0.728
  151    H4*    C  14           H4*        C  14  -7.446  -4.994   1.873
  152    H3*    C  14           H3*        C  14  -8.237  -3.013  -0.346
  153    H1*    C  14           H1*        C  14  -5.129  -4.241   1.567
  154   1H4     C  14          1H4         C  14  -0.259  -4.164  -2.694
  155   2H4     C  14          2H4         C  14  -1.405  -3.899  -4.027
  156    H5     C  14           H5         C  14  -3.784  -3.552  -3.655
  157    H6     C  14           H6         C  14  -5.592  -3.568  -2.070
  158   1H2*    C  14          1H2*        C  14  -6.160  -1.986  -0.184
  159   2H2*    C  14          2H2*        C  14  -6.120  -2.128   1.589
  160   1H5*    T  15          1H5*        T  15  -6.120  -4.034   4.640
  161   2H5*    T  15          2H5*        T  15  -7.062  -3.013   5.782
  162    H4*    T  15           H4*        T  15  -4.555  -2.442   5.890
  163    H3*    T  15           H3*        T  15  -6.712  -0.487   5.571
  164   1H2*    T  15          1H2*        T  15  -6.119  -0.119   3.311
  165   2H2*    T  15          2H2*        T  15  -5.082   1.141   4.071
  166    H1*    T  15           H1*        T  15  -3.191  -0.510   4.266
  167    H3     T  15           H3         T  15  -1.018  -1.843   0.434
  168   1H5M    T  15          1H5M        T  15  -5.654   0.749  -0.919
  169   2H5M    T  15          2H5M        T  15  -4.767  -0.327  -2.029
  170   3H5M    T  15          3H5M        T  15  -4.088   1.271  -1.605
  171    H6     T  15           H6         T  15  -5.172   0.401   1.377
  172   1H5*    A  16          1H5*        A  16  -2.468  -0.196   6.760
  173   2H5*    A  16          2H5*        A  16  -2.487  -1.639   7.765
  174    H4*    A  16           H4*        A  16  -0.660  -0.941   9.020
  175    H3*    A  16           H3*        A  16  -1.704   1.311   9.953
  176    H1*    A  16           H1*        A  16   0.728   1.889   6.748
  177    H8     A  16           H8         A  16  -3.058   2.122   5.988
  178   1H6     A  16          1H6         A  16  -2.952   2.263   1.426
  179   2H6     A  16          2H6         A  16  -1.851   1.754   0.123
  180    H2     A  16           H2         A  16   2.137   0.876   2.262
  181   1H2*    A  16          1H2*        A  16  -2.050   2.485   7.908
  182   2H2*    A  16          2H2*        A  16  -0.494   3.184   8.366
  183   1H5*    G  17          1H5*        G  17   2.958   1.313   8.547
  184   2H5*    G  17          2H5*        G  17   3.961   2.176   9.758
  185    H4*    G  17           H4*        G  17   4.891   2.548   7.482
  186    H3*    G  17           H3*        G  17   3.998   4.853   9.093
  187    H1*    G  17           H1*        G  17   4.214   4.187   5.243
  188    H8     G  17           H8         G  17   0.691   4.361   6.706
  189    H1     G  17           H1         G  17   0.855   4.471   0.198
  190   1H2     G  17          1H2         G  17   4.320   4.702   0.681
  191   2H2     G  17          2H2         G  17   3.014   4.592  -0.489
  192   1H2*    G  17          1H2*        G  17   2.557   5.659   7.391
  193   2H2*    G  17          2H2*        G  17   4.087   6.199   6.646
  194   1H5*    T  18          1H5*        T  18   6.627   4.980   5.481
  195   2H5*    T  18          2H5*        T  18   8.107   5.852   5.025
  196    H4*    T  18           H4*        T  18   6.810   7.157   3.682
  197    H3*    T  18           H3*        T  18   5.641   8.143   6.345
  198   1H2*    T  18          1H2*        T  18   4.074   9.351   5.172
  199   2H2*    T  18          2H2*        T  18   5.166   9.711   3.841
  200    H1*    T  18           H1*        T  18   4.761   7.773   2.671
  201    H3     T  18           H3         T  18   0.486   7.253   1.369
  202   1H5M    T  18          1H5M        T  18  -0.351   8.533   6.174
  203   2H5M    T  18          2H5M        T  18   0.457   7.066   6.790
  204   3H5M    T  18          3H5M        T  18  -1.003   6.914   5.787
  205    H6     T  18           H6         T  18   2.553   7.691   5.689
  206   1H5*    C  19          1H5*        C  19   7.311   8.849   1.563
  207   2H5*    C  19          2H5*        C  19   8.445  10.227   1.341
  208    H4*    C  19           H4*        C  19   6.424  10.510  -0.134
  209    H3*    C  19           H3*        C  19   7.248  12.574   1.794
  210    H1*    C  19           H1*        C  19   4.051  11.653   0.221
  211   1H4     C  19          1H4         C  19  -1.639   9.662   2.491
  212   2H4     C  19          2H4         C  19  -1.115   9.958   4.161
  213    H5     C  19           H5         C  19   1.140  10.745   4.694
  214    H6     C  19           H6         C  19   3.274  11.368   3.886
  215   1H2*    C  19          1H2*        C  19   5.196  12.228   3.042
  216   2H2*    C  19          2H2*        C  19   4.630  13.468   1.874
  217   1H5*    G  20          1H5*        G  20   6.316  13.526  -4.216
  218   2H5*    G  20          2H5*        G  20   6.996  15.115  -3.727
  219    H4*    G  20           H4*        G  20   4.609  15.283  -4.837
  220    H3*    G  20           H3*        G  20   4.865  16.093  -1.854
  221    H1*    G  20           H1*        G  20   1.811  14.633  -3.722
  222    H8     G  20           H8         G  20   3.980  13.995  -0.662
  223    H1     G  20           H1         G  20  -2.525  13.679   0.055
  224   1H2     G  20          1H2         G  20  -2.356  14.984  -3.229
  225   2H2     G  20          2H2         G  20  -3.445  14.490  -1.914
  226    H3T    G  20           H3T        G  20   6.021  17.496  -3.434
  227   1H2*    G  20          1H2*        G  20   2.557  16.849  -2.045
  228   2H2*    G  20          2H2*        G  20   2.662  16.824  -3.833
  229    H2   AIK   1           H2         L   1   5.260   2.895  -0.547
  230    H1   AIK   1           H1         L   1   8.141   3.376  -1.229
  231    H4   AIK   1           H4         L   1   8.914   1.863   0.289
  232    H7   AIK   1           H7         L   1   4.801   1.013   1.313
  233    H9   AIK   1           H9         L   1   4.567  -1.134   2.371
  234    H11  AIK   1           H11        L   1   6.460  -2.221   5.632
  235    H14  AIK   1           H14        L   1   2.827  -2.821   3.370
  236    H16  AIK   1           H16        L   1   1.903  -5.058   3.866
  237    H26  AIK   1           H26        L   1  -1.313  -7.163   2.614
  238   1H27  AIK   1          1H27        L   1  -2.403  -8.600   1.156
  239   2H27  AIK   1          2H27        L   1  -3.308  -9.376   2.443
  240   1H28  AIK   1          1H28        L   1  -4.419  -7.545   0.644
  241   2H28  AIK   1          2H28        L   1  -3.930  -6.434   1.943
  242   1H29  AIK   1          1H29        L   1  -5.280  -7.861   3.563
  243   2H29  AIK   1          2H29        L   1  -6.284  -7.168   2.278
  244   1H32  AIK   1          1H32        L   1  -7.832  -9.077   1.249
  245   2H32  AIK   1          2H32        L   1  -6.539  -8.532   0.128
  246   3H32  AIK   1          3H32        L   1  -6.804 -10.285   0.408
  247   1H31  AIK   1          1H31        L   1  -7.048 -10.104   3.522
  248   2H31  AIK   1          2H31        L   1  -6.082 -11.269   2.554
  249   3H31  AIK   1          3H31        L   1  -5.285 -10.256   3.798
  250    H22  AIK   1           H22        L   1  -2.303  -6.412   8.260
  251   1H23  AIK   1          1H23        L   1  -1.878  -8.490   9.489
  252   2H23  AIK   1          2H23        L   1  -1.021  -9.168   8.064
  253   3H23  AIK   1          3H23        L   1  -0.336  -7.768   8.942
  254   1H24  AIK   1          1H24        L   1  -3.330  -8.964   6.993
  255   2H24  AIK   1          2H24        L   1  -4.016  -8.033   8.368
  256   3H24  AIK   1          3H24        L   1  -4.043  -7.342   6.713
  257   1H12  AIK   1          1H12        L   1   4.688  -5.033   7.171
  258   2H12  AIK   1          2H12        L   1   6.257  -4.162   7.092
  259   3H12  AIK   1          3H12        L   1   4.865  -3.430   7.961
  260   1H5   AIK   1          1H5         L   1  10.036   0.152   1.537
  261   2H5   AIK   1          2H5         L   1   9.062  -1.101   2.310
  262   3H5   AIK   1          3H5         L   1   9.406   0.427   3.174
  263    H2   AIK   2           H2         L   2  -1.385  -2.724   4.208
  264    H1   AIK   2           H1         L   2  -2.981  -4.247   4.916
  265    H4   AIK   2           H4         L   2  -0.490  -3.394   7.961
  266    H7   AIK   2           H7         L   2   0.838  -1.409   4.374
  267    H9   AIK   2           H9         L   2   2.324   0.346   4.815
  268    H11  AIK   2           H11        L   2   5.712   0.065   6.770
  269    H14  AIK   2           H14        L   2   3.756   2.078   3.491
  270    H16  AIK   2           H16        L   2   4.797   4.120   2.872
  271    H26  AIK   2           H26        L   2   4.251   7.059   0.158
  272   1H27  AIK   2          1H27        L   2   3.108   8.792  -0.816
  273   2H27  AIK   2          2H27        L   2   4.580   9.557  -1.422
  274   1H28  AIK   2          1H28        L   2   3.500   6.908  -2.554
  275   2H28  AIK   2          2H28        L   2   2.844   8.447  -3.145
  276   1H29  AIK   2          1H29        L   2   5.715   7.411  -3.363
  277   2H29  AIK   2          2H29        L   2   4.603   7.734  -4.701
  278   1H32  AIK   2          1H32        L   2   7.073  10.600  -4.433
  279   2H32  AIK   2          2H32        L   2   7.420   8.896  -3.985
  280   3H32  AIK   2          3H32        L   2   6.602   9.267  -5.537
  281   1H31  AIK   2          1H31        L   2   3.675  10.558  -3.526
  282   2H31  AIK   2          2H31        L   2   4.976  11.420  -4.415
  283   3H31  AIK   2          3H31        L   2   4.031  10.134  -5.232
  284    H22  AIK   2           H22        L   2   9.938   6.803   0.700
  285   1H23  AIK   2          1H23        L   2  10.439   8.009  -1.334
  286   2H23  AIK   2          2H23        L   2   8.829   7.589  -2.010
  287   3H23  AIK   2          3H23        L   2   8.951   8.668  -0.586
  288   1H24  AIK   2          1H24        L   2  10.138   4.533  -0.244
  289   2H24  AIK   2          2H24        L   2   9.534   5.142  -1.823
  290   3H24  AIK   2          3H24        L   2  11.103   5.721  -1.177
  291   1H12  AIK   2          1H12        L   2   7.849   2.796   5.900
  292   2H12  AIK   2          2H12        L   2   7.736   1.274   6.847
  293   3H12  AIK   2          3H12        L   2   8.356   1.239   5.162
  294   1H5   AIK   2          1H5         L   2   2.003  -1.132   9.078
  295   2H5   AIK   2          2H5         L   2   2.699  -2.756   8.779
  296   3H5   AIK   2          3H5         L   2   1.119  -2.594   9.560