*HEADER   DEOXYRIBONUCLEIC ACID                   15-NOV-93   149D    
*COMPND   DNA (5'-D(*GP*AP*AP*TP*AP*GP*GP*TP*TP*TP*TP*TP*CP*CP*TP     
*COMPND  2 *AP*TP*TP*CP*TP*TP*TP*TP*TP*CP*TP*TP*GP*TP*CP*C)-3')       
*COMPND  3 (NMR, 14 STRUCTURES)                                       
*SOURCE   SYNTHETIC                                                   
*AUTHOR   I.RADHAKRISHNAN,D.J.PATEL                                   
*REVDAT  1   30-APR-94 149D    0                                      

REMARK     INPUT DISTANCE, INTENSITY AND TORSION ANGLE RESTRAINTS 
REMARK     DERIVED FROM NMR DATA, USED IN STRUCTURE CALCULATIONS.
REMARK     DATA FOLLOW X-PLOR (A.T.BRUNGER, YALE UNIVERSITY) FORMAT.
REMARK     DISTANCES DERIVED FROM NOE BUILD-UPS IN D2O

!residue C1
assign (resid    1 and name H3'  and segid GTA1) 
       (resid    1 and name H2'  and segid GTA1)   2.33  0.20  0.30
assign (resid    1 and name H1'  and segid GTA1) 
       (resid    1 and name H3'  and segid GTA1)   3.40  0.40  0.50
assign (resid    1 and name H1'  and segid GTA1) 
       (resid    1 and name H2'' and segid GTA1)   2.22  0.20  0.30
assign (resid    1 and name H6   and segid GTA1) 
       (resid    1 and name H1'  and segid GTA1)   3.12  0.40  0.50
assign (resid    1 and name H2'' and segid GTA1) 
       (resid    2 and name H5   and segid GTA1)   3.02  0.40  0.50
assign (resid    1 and name H2'' and segid GTA1) 
       (resid    2 and name H6   and segid GTA1)   2.49  0.20  0.30
assign (resid    1 and name H3'  and segid GTA1) 
       (resid    2 and name H5   and segid GTA1)   4.32  0.60  0.70
assign (resid    1 and name H1'  and segid GTA1) 
       (resid    2 and name H6   and segid GTA1)   2.98  0.40  0.50
assign (resid    1 and name H6   and segid GTA1) 
       (resid    2 and name H5   and segid GTA1)   3.76  0.60  0.70
!residue C2
assign (resid    2 and name H6   and segid GTA1) 
       (resid    2 and name H2'' and segid GTA1)   3.09  0.40  0.50
assign (resid    2 and name H6   and segid GTA1) 
       (resid    2 and name H1'  and segid GTA1)   3.56  0.40  0.50
assign (resid    2 and name H2'' and segid GTA1) 
       (resid    3 and name H5#  and segid GTA1)   3.59  0.40  0.80
assign (resid    2 and name H2'' and segid GTA1) 
       (resid    3 and name H6   and segid GTA1)   2.69  0.20  0.30
assign (resid    2 and name H5   and segid GTA1) 
       (resid    3 and name H5#  and segid GTA1)   3.54  0.40  0.80
assign (resid    2 and name H6   and segid GTA1) 
       (resid    3 and name H5#  and segid GTA1)   3.30  0.40  0.80
!residue T3
assign (resid    3 and name H1'  and segid GTA1) 
       (resid    3 and name H3'  and segid GTA1)   3.35  0.40  0.50
assign (resid    3 and name H1'  and segid GTA1) 
       (resid    3 and name H2'' and segid GTA1)   2.38  0.20  0.30
assign (resid    3 and name H6   and segid GTA1) 
       (resid    3 and name H2'  and segid GTA1)   2.25  0.20  0.30
assign (resid    3 and name H6   and segid GTA1) 
       (resid    3 and name H2'' and segid GTA1)   2.88  0.40  0.50
assign (resid    3 and name H1'  and segid GTA1) 
       (resid    4 and name H8   and segid GTA1)   3.59  0.40  0.50
assign (resid    3 and name H6   and segid GTA1) 
       (resid    4 and name H8   and segid GTA1)   4.18  0.60  0.70
assign (resid    3 and name H5#  and segid GTA1)
       (resid   17 and name H5#  and segid GTA3)   4.60  2.80  0.90
!residue A4
assign (resid    4 and name H1'  and segid GTA1) 
       (resid    4 and name H3'  and segid GTA1)   3.76  0.60  0.70
assign (resid    4 and name H1'  and segid GTA1) 
       (resid    4 and name H2'' and segid GTA1)   2.27  0.20  0.30
assign (resid    4 and name H2   and segid GTA1) 
       (resid    4 and name H1'  and segid GTA1)   4.69  0.47  0.47
assign (resid    4 and name H8   and segid GTA1) 
       (resid    4 and name H1'  and segid GTA1)   3.75  0.60  0.70
assign (resid    4 and name H8   and segid GTA1) 
       (resid    4 and name H4'  and segid GTA1)   4.52  0.60  0.70
assign (resid    4 and name H2'' and segid GTA1) 
       (resid    5 and name H5#  and segid GTA1)   3.56  0.40  0.80
assign (resid    4 and name H2'  and segid GTA1) 
       (resid    5 and name H5#  and segid GTA1)   3.52  0.40  0.80
assign (resid    4 and name H2'  and segid GTA1) 
       (resid    5 and name H6   and segid GTA1)   2.69  0.20  0.30
assign (resid    4 and name H2'' and segid GTA1) 
       (resid    5 and name H6   and segid GTA1)   2.59  0.20  0.30
assign (resid    4 and name H3'  and segid GTA1) 
       (resid    5 and name H6   and segid GTA1)   3.58  0.40  0.50
assign (resid    4 and name H3'  and segid GTA1) 
       (resid    5 and name H5#  and segid GTA1)   3.54  0.40  0.80
assign (resid    4 and name H1'  and segid GTA1) 
       (resid    5 and name H6   and segid GTA1)   4.02  0.60  0.70
assign (resid    4 and name H1'  and segid GTA1) 
       (resid    5 and name H5#  and segid GTA1)   4.26  0.60  1.00
assign (resid    4 and name H2   and segid GTA1) 
       (resid    5 and name H1'  and segid GTA1)   3.86  0.39  0.39
assign (resid    4 and name H8   and segid GTA1) 
       (resid    5 and name H6   and segid GTA1)   4.60  0.60  0.70
assign (resid    4 and name H8   and segid GTA1) 
       (resid    5 and name H5#  and segid GTA1)   3.54  0.40  0.80
assign (resid    4 and name H2   and segid GTA1) 
       (resid   10 and name H2   and segid GTA2)   4.15  0.42  0.42
assign (resid    4 and name H1'  and segid GTA1) 
       (resid   12 and name H2   and segid GTA2)   3.55  0.36  0.36
assign (resid    4 and name H2   and segid GTA1) 
       (resid   12 and name H2   and segid GTA2)   4.25  0.43  0.43
assign (resid    4 and name H2   and segid GTA1) 
       (resid   12 and name H1'  and segid GTA2)   3.39  0.34  0.34
!residue T5
assign (resid    5 and name H1'  and segid GTA1) 
       (resid    5 and name H2'' and segid GTA1)   2.26  0.20  0.30
assign (resid    5 and name H6   and segid GTA1) 
       (resid    5 and name H3'  and segid GTA1)   3.10  0.40  0.50
assign (resid    5 and name H6   and segid GTA1) 
       (resid    5 and name H1'  and segid GTA1)   3.54  0.40  0.50
assign (resid    5 and name H6   and segid GTA1) 
       (resid    5 and name H2'' and segid GTA1)   2.94  0.40  0.70
assign (resid    5 and name H6   and segid GTA1) 
       (resid    5 and name H4'  and segid GTA1)   3.74  0.60  0.70
assign (resid    5 and name H6   and segid GTA1) 
       (resid    5 and name H2'  and segid GTA1)   2.35  0.20  0.30
assign (resid    5 and name H2'' and segid GTA1) 
       (resid    6 and name H5#  and segid GTA1)   3.14  0.40  0.80
assign (resid    5 and name H1'  and segid GTA1) 
       (resid    6 and name H6   and segid GTA1)   3.55  0.40  0.50
assign (resid    5 and name H1'  and segid GTA1) 
       (resid    6 and name H5#  and segid GTA1)   4.33  0.60  1.00
assign (resid    5 and name H6   and segid GTA1) 
       (resid    6 and name H5#  and segid GTA1)   3.13  0.40  0.80
!residue T6
assign (resid    6 and name H3'  and segid GTA1) 
       (resid    6 and name H5#  and segid GTA1)   3.44  0.40  0.80
assign (resid    6 and name H5#  and segid GTA1) 
       (resid    7 and name H5   and segid GTA1)   3.83  0.60  1.00
assign (resid    6 and name H2'' and segid GTA1) 
       (resid    7 and name H5   and segid GTA1)   3.17  0.40  0.50
assign (resid    6 and name H6   and segid GTA1) 
       (resid    7 and name H5   and segid GTA1)   3.52  0.40  0.50
!residue G8
assign (resid    8 and name H3'  and segid GTA2) 
       (resid    8 and name H2'' and segid GTA2)   2.41  0.20  0.30
assign (resid    8 and name H1'  and segid GTA2) 
       (resid    8 and name H2'' and segid GTA2)   2.48  0.20  0.30
assign (resid    8 and name H1'  and segid GTA2) 
       (resid    8 and name H2'  and segid GTA2)   2.53  0.20  0.30
assign (resid    8 and name H1'  and segid GTA2) 
       (resid    8 and name H3'  and segid GTA2)   3.47  0.40  0.50
assign (resid    8 and name H8   and segid GTA2) 
       (resid    8 and name H2'  and segid GTA2)   2.38  0.20  0.30
assign (resid    8 and name H8   and segid GTA2) 
       (resid    8 and name H3'  and segid GTA2)   3.48  0.40  0.50
assign (resid    8 and name H8   and segid GTA2) 
       (resid    8 and name H2'' and segid GTA2)   3.20  0.40  0.50
assign (resid    8 and name H2'  and segid GTA2) 
       (resid    9 and name H8   and segid GTA2)   2.70  0.40  0.50
assign (resid    8 and name H2'' and segid GTA2) 
       (resid    9 and name H8   and segid GTA2)   2.80  0.40  0.50
assign (resid    8 and name H3'  and segid GTA2) 
       (resid    9 and name H8   and segid GTA2)   3.74  0.60  0.70
assign (resid    8 and name H8   and segid GTA2) 
       (resid   16 and name H1'  and segid GTA3)   4.79  0.60  0.70
!residue A9
assign (resid    9 and name H3'  and segid GTA2) 
       (resid    9 and name H2'  and segid GTA2)   2.27  0.20  0.30
assign (resid    9 and name H3'  and segid GTA2) 
       (resid    9 and name H4'  and segid GTA2)   2.36  0.20  0.30
assign (resid    9 and name H3'  and segid GTA2) 
       (resid    9 and name H2'' and segid GTA2)   2.62  0.20  0.30
assign (resid    9 and name H1'  and segid GTA2) 
       (resid    9 and name H3'  and segid GTA2)   3.62  0.60  0.70
assign (resid    9 and name H1'  and segid GTA2) 
       (resid    9 and name H2'' and segid GTA2)   2.39  0.20  0.30
assign (resid    9 and name H8   and segid GTA2) 
       (resid    9 and name H3'  and segid GTA2)   3.80  0.60  0.70
assign (resid    9 and name H8   and segid GTA2) 
       (resid    9 and name H2'  and segid GTA2)   2.48  0.20  0.30
assign (resid    9 and name H8   and segid GTA2) 
       (resid    9 and name H2'' and segid GTA2)   3.26  0.40  0.50
assign (resid    9 and name H2'  and segid GTA2) 
       (resid   10 and name H8   and segid GTA2)   2.90  0.40  0.50
assign (resid    9 and name H2'' and segid GTA2) 
       (resid   10 and name H8   and segid GTA2)   2.47  0.20  0.30
assign (resid    9 and name H3'  and segid GTA2) 
       (resid   10 and name H8   and segid GTA2)   3.80  0.60  0.70
assign (resid    9 and name H2   and segid GTA2) 
       (resid   10 and name H2   and segid GTA2)   3.86  0.39  0.39
assign (resid    9 and name H8   and segid GTA2) 
       (resid   10 and name H8   and segid GTA2)   3.91  0.60  0.70
!residue A10
assign (resid   10 and name H3'  and segid GTA2) 
       (resid   10 and name H2'  and segid GTA2)   2.29  0.20  0.30
assign (resid   10 and name H3'  and segid GTA2) 
       (resid   10 and name H2'' and segid GTA2)   2.40  0.20  0.30
assign (resid   10 and name H1'  and segid GTA2) 
       (resid   10 and name H3'  and segid GTA2)   3.43  0.40  0.50
assign (resid   10 and name H8   and segid GTA2) 
       (resid   10 and name H2'  and segid GTA2)   2.54  0.20  0.30
assign (resid   10 and name H8   and segid GTA2) 
       (resid   10 and name H2'' and segid GTA2)   2.76  0.40  0.70
assign (resid   10 and name H8   and segid GTA2) 
       (resid   10 and name H3'  and segid GTA2)   3.76  0.60  0.70
assign (resid   10 and name H2'' and segid GTA2) 
       (resid   11 and name H5#  and segid GTA2)   4.23  0.60  1.00
assign (resid   10 and name H2'' and segid GTA2) 
       (resid   11 and name H6   and segid GTA2)   2.59  0.20  0.30
assign (resid   10 and name H4'  and segid GTA2) 
       (resid   11 and name H6   and segid GTA2)   4.56  0.60  0.70
assign (resid   10 and name H3'  and segid GTA2) 
       (resid   11 and name H5#  and segid GTA2)   4.75  0.60  1.00
assign (resid   10 and name H3'  and segid GTA2) 
       (resid   11 and name H6   and segid GTA2)   3.83  0.60  0.70
assign (resid   10 and name H1'  and segid GTA2) 
       (resid   11 and name H6   and segid GTA2)   4.27  0.60  0.70
assign (resid   10 and name H8   and segid GTA2) 
       (resid   11 and name H6   and segid GTA2)   4.45  0.60  0.70
assign (resid   10 and name H8   and segid GTA2) 
       (resid   11 and name H5#  and segid GTA2)   3.45  0.40  0.80
assign (resid   10 and name H2   and segid GTA2) 
       (resid   11 and name H1'  and segid GTA2)   4.06  0.41  0.41
assign (resid   10 and name H8   and segid GTA2) 
       (resid   18 and name H1'  and segid GTA3)   4.48  0.60  0.70
!residue T11
assign (resid   11 and name H3'  and segid GTA2) 
       (resid   11 and name H2'  and segid GTA2)   2.33  0.20  0.30
assign (resid   11 and name H1'  and segid GTA2) 
       (resid   11 and name H3'  and segid GTA2)   3.45  0.40  0.50
assign (resid   11 and name H6   and segid GTA2) 
       (resid   11 and name H3'  and segid GTA2)   3.43  0.40  0.50
assign (resid   11 and name H6   and segid GTA2) 
       (resid   11 and name H4'  and segid GTA2)   3.55  0.40  0.50
assign (resid   11 and name H6   and segid GTA2) 
       (resid   11 and name H2'' and segid GTA2)   2.75  0.60  0.70
assign (resid   11 and name H6   and segid GTA2) 
       (resid   11 and name H1'  and segid GTA2)   3.58  0.40  0.50
assign (resid   11 and name H5#  and segid GTA2) 
       (resid   18 and name H1'  and segid GTA3)   2.95  0.40  0.50
assign (resid   11 and name H5#  and segid GTA2) 
       (resid   18 and name H2'  and segid GTA3)   4.67  0.60  0.70
assign (resid   11 and name H5#  and segid GTA2) 
       (resid   18 and name H2'' and segid GTA3)   5.05  0.60  0.70
assign (resid   11 and name H5#  and segid GTA2) 
       (resid   19 and name H6   and segid GTA3)   4.63  0.60  0.70
assign (resid   11 and name H6   and segid GTA2) 
       (resid   19 and name H1'  and segid GTA3)   4.38  0.60  0.70
assign (resid   11 and name H5#  and segid GTA2)
       (resid   19 and name H5#  and segid GTA3)   4.60  2.80  0.90
!residue A12
assign (resid   12 and name H4'  and segid GTA2) 
       (resid   12 and name H2'' and segid GTA2)   4.22  0.60  0.70
assign (resid   12 and name H4'  and segid GTA2) 
       (resid   12 and name H2'  and segid GTA2)   3.92  0.60  0.70
assign (resid   12 and name H1'  and segid GTA2) 
       (resid   12 and name H2'' and segid GTA2)   2.47  0.20  0.30
assign (resid   12 and name H1'  and segid GTA2) 
       (resid   12 and name H4'  and segid GTA2)   2.81  0.40  0.50
assign (resid   12 and name H2   and segid GTA2) 
       (resid   12 and name H1'  and segid GTA2)   4.69  0.47  0.47
assign (resid   12 and name H8   and segid GTA2) 
       (resid   12 and name H2'' and segid GTA2)   3.30  0.40  0.50
assign (resid   12 and name H8   and segid GTA2) 
       (resid   12 and name H1'  and segid GTA2)   3.52  0.40  0.50
assign (resid   12 and name H2'  and segid GTA2) 
       (resid   13 and name H8   and segid GTA2)   2.37  0.20  0.30
assign (resid   12 and name H2'' and segid GTA2) 
       (resid   13 and name H8   and segid GTA2)   2.73  0.40  0.50
assign (resid   12 and name H3'  and segid GTA2) 
       (resid   13 and name H8   and segid GTA2)   3.48  0.40  0.50
assign (resid   12 and name H1'  and segid GTA2) 
       (resid   13 and name H8   and segid GTA2)   3.73  0.60  0.70
assign (resid   12 and name H2   and segid GTA2) 
       (resid   13 and name H1'  and segid GTA2)   4.27  0.43  0.43
!residue G13
assign (resid   13 and name H3'  and segid GTA2) 
       (resid   13 and name H2'' and segid GTA2)   2.49  0.20  0.30
assign (resid   13 and name H1'  and segid GTA2) 
       (resid   13 and name H4'  and segid GTA2)   2.71  0.40  0.50
assign (resid   13 and name H1'  and segid GTA2) 
       (resid   13 and name H2'' and segid GTA2)   2.47  0.20  0.30
assign (resid   13 and name H1'  and segid GTA2) 
       (resid   13 and name H3'  and segid GTA2)   3.48  0.40  0.50
assign (resid   13 and name H8   and segid GTA2) 
       (resid   13 and name H3'  and segid GTA2)   3.55  0.40  0.50
assign (resid   13 and name H8   and segid GTA2) 
       (resid   13 and name H4'  and segid GTA2)   4.02  0.60  0.70
assign (resid   13 and name H8   and segid GTA2) 
       (resid   13 and name H2'  and segid GTA2)   2.39  0.20  0.30
assign (resid   13 and name H8   and segid GTA2) 
       (resid   13 and name H2'' and segid GTA2)   2.93  0.40  0.50
assign (resid   13 and name H8   and segid GTA2) 
       (resid   13 and name H1'  and segid GTA2)   3.63  0.60  0.70
assign (resid   13 and name H2'' and segid GTA2) 
       (resid   14 and name H8   and segid GTA2)   2.33  0.20  0.30
assign (resid   13 and name H3'  and segid GTA2) 
       (resid   14 and name H8   and segid GTA2)   3.36  0.40  0.50
assign (resid   13 and name H1'  and segid GTA2) 
       (resid   14 and name H8   and segid GTA2)   3.47  0.40  0.50
assign (resid   13 and name H8   and segid GTA2) 
       (resid   21 and name H1'  and segid GTA3)   4.38  0.60  0.70
!residue G14
assign (resid   14 and name H3'  and segid GTA2) 
       (resid   14 and name H2'' and segid GTA2)   2.54  0.20  0.30
assign (resid   14 and name H1'  and segid GTA2) 
       (resid   14 and name H3'  and segid GTA2)   3.27  0.40  0.50
assign (resid   14 and name H1'  and segid GTA2) 
       (resid   14 and name H2'  and segid GTA2)   2.53  0.20  0.30
assign (resid   14 and name H8   and segid GTA2) 
       (resid   14 and name H3'  and segid GTA2)   3.13  0.40  0.50
!residue C15
assign (resid   15 and name H1'  and segid GTA3) 
       (resid   15 and name H2'' and segid GTA3)   2.30  0.20  0.30
assign (resid   15 and name H6   and segid GTA3) 
       (resid   15 and name H4'  and segid GTA3)   3.78  0.60  0.70
assign (resid   15 and name H6   and segid GTA3) 
       (resid   15 and name H2'' and segid GTA3)   3.05  0.40  0.50
assign (resid   15 and name H6   and segid GTA3) 
       (resid   15 and name H1'  and segid GTA3)   3.58  0.40  0.50
assign (resid   15 and name H6   and segid GTA3) 
       (resid   15 and name H2'  and segid GTA3)   2.36  0.20  0.30
assign (resid   15 and name H6   and segid GTA3) 
       (resid   15 and name H3'  and segid GTA3)   3.36  0.40  0.50
assign (resid   15 and name H2'' and segid GTA3) 
       (resid   16 and name H5#  and segid GTA3)   3.84  0.60  1.00
assign (resid   15 and name H2'' and segid GTA3) 
       (resid   16 and name H6   and segid GTA3)   2.77  0.40  0.50
assign (resid   15 and name H3'  and segid GTA3) 
       (resid   16 and name H6   and segid GTA3)   3.86  0.60  0.70
assign (resid   15 and name H1'  and segid GTA3) 
       (resid   16 and name H6   and segid GTA3)   3.53  0.40  0.50
assign (resid   15 and name H6   and segid GTA3) 
       (resid   16 and name H5#  and segid GTA3)   3.54  0.40  0.80
!residue T16
assign (resid   16 and name H3'  and segid GTA3) 
       (resid   16 and name H2'  and segid GTA3)   2.22  0.20  0.30
assign (resid   16 and name H1'  and segid GTA3) 
       (resid   16 and name H3'  and segid GTA3)   3.40  0.40  0.50
assign (resid   16 and name H1'  and segid GTA3) 
       (resid   16 and name H2'' and segid GTA3)   2.24  0.20  0.30
assign (resid   16 and name H1'  and segid GTA3) 
       (resid   16 and name H2'  and segid GTA3)   2.69  0.20  0.30
assign (resid   16 and name H6   and segid GTA3) 
       (resid   16 and name H4'  and segid GTA3)   3.68  0.60  0.70
assign (resid   16 and name H6   and segid GTA3) 
       (resid   16 and name H1'  and segid GTA3)   3.86  0.60  0.70
assign (resid   16 and name H6   and segid GTA3) 
       (resid   16 and name H2'  and segid GTA3)   2.20  0.20  0.30
assign (resid   16 and name H2'' and segid GTA3) 
       (resid   17 and name H5#  and segid GTA3)   3.57  0.40  0.80
assign (resid   16 and name H2'  and segid GTA3) 
       (resid   17 and name H5#  and segid GTA3)   3.63  0.60  1.00
assign (resid   16 and name H2'  and segid GTA3) 
       (resid   17 and name H6   and segid GTA3)   3.18  0.40  0.50
assign (resid   16 and name H2'' and segid GTA3) 
       (resid   17 and name H6   and segid GTA3)   2.71  0.40  0.50
assign (resid   16 and name H3'  and segid GTA3) 
       (resid   17 and name H5#  and segid GTA3)   3.92  0.60  1.00
assign (resid   16 and name H3'  and segid GTA3) 
       (resid   17 and name H6   and segid GTA3)   4.22  0.60  0.70
assign (resid   16 and name H1'  and segid GTA3) 
       (resid   17 and name H5#  and segid GTA3)   4.58  0.60  1.00
assign (resid   16 and name H1'  and segid GTA3) 
       (resid   17 and name H6   and segid GTA3)   3.99  0.60  0.70
assign (resid   16 and name H6   and segid GTA3) 
       (resid   17 and name H6   and segid GTA3)   4.60  0.60  0.70
assign (resid   16 and name H6   and segid GTA3) 
       (resid   17 and name H5#  and segid GTA3)   3.45  0.40  0.80
!residue T17
assign (resid   17 and name H3'  and segid GTA3) 
       (resid   17 and name H5#  and segid GTA3)   4.04  0.60  1.00
assign (resid   17 and name H3'  and segid GTA3) 
       (resid   17 and name H2'  and segid GTA3)   2.37  0.20  0.30
assign (resid   17 and name H1'  and segid GTA3) 
       (resid   17 and name H2'' and segid GTA3)   2.28  0.20  0.30
assign (resid   17 and name H1'  and segid GTA3) 
       (resid   17 and name H2'  and segid GTA3)   2.97  0.40  0.50
assign (resid   17 and name H6   and segid GTA3) 
       (resid   17 and name H1'  and segid GTA3)   3.35  0.40  0.50
assign (resid   17 and name H6   and segid GTA3) 
       (resid   17 and name H2'  and segid GTA3)   2.22  0.20  0.30
assign (resid   17 and name H6   and segid GTA3) 
       (resid   17 and name H2'' and segid GTA3)   2.80  0.40  0.50
assign (resid   17 and name H6   and segid GTA3) 
       (resid   17 and name H1'  and segid GTA3)   3.67  0.60  0.70
assign (resid   17 and name H6   and segid GTA3) 
       (resid   17 and name H4'  and segid GTA3)   4.06  0.60  0.70
assign (resid   17 and name H2'  and segid GTA3) 
       (resid   18 and name H8   and segid GTA3)   3.88  0.60  0.70
assign (resid   17 and name H2'' and segid GTA3) 
       (resid   18 and name H8   and segid GTA3)   2.90  0.40  0.50
assign (resid   17 and name H3'  and segid GTA3) 
       (resid   18 and name H8   and segid GTA3)   4.26  0.60  0.70
assign (resid   17 and name H1'  and segid GTA3) 
       (resid   18 and name H8   and segid GTA3)   3.45  0.40  0.50
assign (resid   17 and name H6   and segid GTA3) 
       (resid   18 and name H8   and segid GTA3)   4.65  0.60  0.70
!residue G18
assign (resid   18 and name H3'  and segid GTA3) 
       (resid   18 and name H5'' and segid GTA3)   2.71  0.40  0.50
assign (resid   18 and name H3'  and segid GTA3) 
       (resid   18 and name H5'  and segid GTA3)   3.58  0.40  0.50
assign (resid   18 and name H3'  and segid GTA3) 
       (resid   18 and name H4'  and segid GTA3)   2.65  0.20  0.30
assign (resid   18 and name H3'  and segid GTA3) 
       (resid   18 and name H2'  and segid GTA3)   2.57  0.20  0.30
assign (resid   18 and name H3'  and segid GTA3) 
       (resid   18 and name H2'' and segid GTA3)   2.77  0.40  0.50
assign (resid   18 and name H1'  and segid GTA3) 
       (resid   18 and name H4'  and segid GTA3)   3.01  0.40  0.50
assign (resid   18 and name H1'  and segid GTA3) 
       (resid   18 and name H2'' and segid GTA3)   2.42  0.20  0.30
assign (resid   18 and name H1'  and segid GTA3) 
       (resid   18 and name H3'  and segid GTA3)   3.92  0.60  0.70
assign (resid   18 and name H1'  and segid GTA3) 
       (resid   18 and name H2'  and segid GTA3)   2.57  0.20  0.30
assign (resid   18 and name H8   and segid GTA3) 
       (resid   18 and name H4'  and segid GTA3)   3.83  0.60  0.70
assign (resid   18 and name H8   and segid GTA3) 
       (resid   18 and name H1'  and segid GTA3)   3.91  0.60  0.70
assign (resid   18 and name H8   and segid GTA3) 
       (resid   18 and name H3'  and segid GTA3)   2.16  0.20  0.30
assign (resid   18 and name H8   and segid GTA3) 
       (resid   18 and name H2'  and segid GTA3)   2.88  0.40  0.50
assign (resid   18 and name H8   and segid GTA3) 
       (resid   18 and name H2'' and segid GTA3)   3.48  0.40  0.50
assign (resid   18 and name H2'  and segid GTA3) 
       (resid   19 and name H5#  and segid GTA3)   3.37  0.40  0.80
assign (resid   18 and name H2'' and segid GTA3) 
       (resid   19 and name H5#  and segid GTA3)   4.00  0.60  1.00
assign (resid   18 and name H2'' and segid GTA3) 
       (resid   19 and name H6   and segid GTA3)   2.95  0.40  0.50
assign (resid   18 and name H1'  and segid GTA3) 
       (resid   19 and name H5#  and segid GTA3)   3.83  0.60  1.00
assign (resid   18 and name H8   and segid GTA3) 
       (resid   19 and name H5#  and segid GTA3)   4.44  0.60  1.00
assign (resid   18 and name H8   and segid GTA3) 
       (resid   19 and name H6   and segid GTA3)   4.65  0.60  0.70
!residue T19
assign (resid   19 and name H3'  and segid GTA3) 
       (resid   19 and name H2'  and segid GTA3)   2.20  0.20  0.30
assign (resid   19 and name H1'  and segid GTA3) 
       (resid   19 and name H3'  and segid GTA3)   3.44  0.40  0.50
assign (resid   19 and name H1'  and segid GTA3) 
       (resid   19 and name H2'' and segid GTA3)   2.34  0.20  0.30
assign (resid   19 and name H1'  and segid GTA3) 
       (resid   19 and name H2'  and segid GTA3)   2.66  0.20  0.30
assign (resid   19 and name H6   and segid GTA3) 
       (resid   19 and name H1'  and segid GTA3)   3.71  0.60  0.70
assign (resid   19 and name H6   and segid GTA3) 
       (resid   20 and name H5   and segid GTA3)   3.95  0.60  0.70
assign (resid   19 and name H5#  and segid GTA3) 
       (resid   20 and name H5   and segid GTA3)   4.05  0.60  1.00
assign (resid   19 and name H2'' and segid GTA3) 
       (resid   20 and name H5   and segid GTA3)   2.84  0.40  0.50
assign (resid   19 and name H3'  and segid GTA3) 
       (resid   20 and name H6   and segid GTA3)   3.80  0.60  0.70
assign (resid   19 and name H1'  and segid GTA3) 
       (resid   20 and name H6   and segid GTA3)   3.24  0.40  0.50
!residue C20
assign (resid   20 and name H1'  and segid GTA3) 
       (resid   20 and name H2'  and segid GTA3)   2.72  0.40  0.50
assign (resid   20 and name H6   and segid GTA3) 
       (resid   20 and name H3'  and segid GTA3)   3.34  0.40  0.50
assign (resid   20 and name H6   and segid GTA3) 
       (resid   20 and name H2'  and segid GTA3)   2.46  0.20  0.30
assign (resid   20 and name H2'  and segid GTA3) 
       (resid   21 and name H5   and segid GTA3)   2.80  0.40  0.50
assign (resid   20 and name H2'  and segid GTA3) 
       (resid   21 and name H6   and segid GTA3)   2.58  0.20  0.30
assign (resid   20 and name H2'' and segid GTA3) 
       (resid   21 and name H6   and segid GTA3)   2.64  0.20  0.30
assign (resid   20 and name H3'  and segid GTA3) 
       (resid   21 and name H6   and segid GTA3)   3.71  0.60  0.70
!residue C21
assign (resid   21 and name H3'  and segid GTA3) 
       (resid   21 and name H2'  and segid GTA3)   2.44  0.20  0.30
assign (resid   21 and name H3'  and segid GTA3) 
       (resid   21 and name H2'' and segid GTA3)   2.75  0.40  0.50
assign (resid   21 and name H1'  and segid GTA3) 
       (resid   21 and name H2'  and segid GTA3)   2.76  0.40  0.50
assign (resid   21 and name H1'  and segid GTA3) 
       (resid   21 and name H2'' and segid GTA3)   2.33  0.20  0.30
assign (resid   21 and name H1'  and segid GTA3) 
       (resid   21 and name H3'  and segid GTA3)   3.62  0.60  0.70
assign (resid   21 and name H6   and segid GTA3) 
       (resid   21 and name H1'  and segid GTA3)   3.82  0.60  0.70
assign (resid   21 and name H6   and segid GTA3) 
       (resid   21 and name H4'  and segid GTA3)   3.19  0.60  0.70
assign (resid   21 and name H6   and segid GTA3) 
       (resid   21 and name H2'' and segid GTA3)   3.09  0.40  0.50
assign (resid   21 and name H6   and segid GTA3) 
       (resid   21 and name H3'  and segid GTA3)   3.05  0.40  0.50
assign (resid   21 and name H6   and segid GTA3) 
       (resid   21 and name H2'  and segid GTA3)   2.32  0.20  0.30
REMARK
REMARK     TABLE 2
REMARK     DISTANCES DERIVED FROM NOESY DATA ACQUIRED IN H2O
REMARK
!residue C1
assign (resid    1 and name H42  and segid GTA1)
       (resid   13 and name H1   and segid GTA2)   3.97  0.78  0.78
assign (resid    1 and name H1'  and segid GTA1)
       (resid   14 and name H1   and segid GTA2)   4.29  0.64  0.43
assign (resid    1 and name H41  and segid GTA1)
       (resid   14 and name H1   and segid GTA2)   3.58  0.72  0.72
assign (resid    1 and name H42  and segid GTA1)
       (resid   14 and name H1   and segid GTA2)   3.21  0.64  0.64
!residue C2
assign (resid    2 and name H41  and segid GTA1)
       (resid    3 and name H3   and segid GTA1)   4.64  0.92  0.92
assign (resid    2 and name H42  and segid GTA1)
       (resid    3 and name H3   and segid GTA1)   4.86  0.98  0.98
assign (resid    2 and name H41  and segid GTA1)
       (resid   13 and name H1   and segid GTA2)   3.53  0.70  0.70
assign (resid    2 and name H42  and segid GTA1)
       (resid   13 and name H1   and segid GTA2)   3.10  0.62  0.62
assign (resid    2 and name H5   and segid GTA1)
       (resid   14 and name H1   and segid GTA2)   5.50  1.50  0.10
assign (resid    2 and name H1'  and segid GTA1)
       (resid   14 and name H1   and segid GTA2)   5.50  1.50  0.10
assign (resid    2 and name H42  and segid GTA1)
       (resid   14 and name H1   and segid GTA2)   3.96  0.78  0.78
!residue T3
assign (resid    3 and name H3   and segid GTA1)
       (resid    4 and name H2   and segid GTA1)   5.41  0.54  0.19
assign (resid    3 and name H3   and segid GTA1)
       (resid    4 and name H62  and segid GTA1)   4.62  0.92  0.92
assign (resid    3 and name H3   and segid GTA1)
       (resid   12 and name H2   and segid GTA2)   3.03  0.30  0.30
assign (resid    3 and name H3   and segid GTA1)
       (resid   12 and name H62  and segid GTA2)   3.36  0.68  0.68
assign (resid    3 and name H3   and segid GTA1)
       (resid   12 and name H61  and segid GTA2)   3.11  0.62  0.62
assign (resid    3 and name H3   and segid GTA1)
       (resid   13 and name H1   and segid GTA2)   3.71  0.37  0.37
!residue A4
assign (resid    4 and name H2   and segid GTA1)
       (resid    5 and name H3   and segid GTA1)   4.25  0.43  0.43
assign (resid    4 and name H61  and segid GTA1)
       (resid    5 and name H3   and segid GTA1)   5.18  1.04  0.42
assign (resid    4 and name H62  and segid GTA1)
       (resid   11 and name H3   and segid GTA2)   3.38  0.68  0.68
assign (resid    4 and name H2   and segid GTA1)
       (resid   11 and name H3   and segid GTA2)   3.00  0.30  0.30
assign (resid    4 and name H61  and segid GTA1)
       (resid   11 and name H3   and segid GTA2)   3.12  0.62  0.62
assign (resid    4 and name H61  and segid GTA1)
       (resid   17 and name H3   and segid GTA3)   4.29  0.86  0.86
assign (resid    4 and name H61  and segid GTA1)   
       (resid   18 and name H1   and segid GTA3)   5.02  1.50  0.00
assign (resid    4 and name H62  and segid GTA1)   
       (resid   18 and name H1   and segid GTA3)   4.28  0.86  0.00
!residue T5
assign (resid    5 and name H3   and segid GTA1)
       (resid    6 and name H5#  and segid GTA1)   5.50  1.00  0.40
assign (resid    5 and name H3   and segid GTA1)
       (resid    6 and name H3   and segid GTA1)   3.78  0.38  0.38
assign (resid    5 and name H3   and segid GTA1)
       (resid    9 and name H61  and segid GTA2)   4.11  0.82  0.82
assign (resid    5 and name H3   and segid GTA1)
       (resid    9 and name H62  and segid GTA2)   4.46  0.90  0.90
assign (resid    5 and name H3   and segid GTA1)
       (resid   10 and name H2   and segid GTA2)   2.90  0.29  0.29
assign (resid    5 and name H3   and segid GTA1)
       (resid   10 and name H6#  and segid GTA2)   3.38  0.68  0.68
assign (resid    5 and name H3   and segid GTA1)
       (resid   11 and name H3   and segid GTA2)   4.53  0.45  0.45
!residue T6
assign (resid    6 and name H3   and segid GTA1)
       (resid    7 and name H42  and segid GTA1)   4.60  0.92  0.92
assign (resid    6 and name H3   and segid GTA1)
       (resid    7 and name H41  and segid GTA1)   5.50  1.00  0.10
assign (resid    6 and name H3   and segid GTA1)
       (resid    8 and name H1   and segid GTA2)   4.69  0.71  0.00
assign (resid    6 and name H3   and segid GTA1)
       (resid    9 and name H61  and segid GTA2)   3.19  0.64  0.64
assign (resid    6 and name H3   and segid GTA1)
       (resid    9 and name H2   and segid GTA2)   2.86  0.29  0.29
assign (resid    6 and name H3   and segid GTA1)
       (resid    9 and name H62  and segid GTA2)   3.45  0.70  0.70
assign (resid    6 and name H3   and segid GTA1)
       (resid   10 and name H2   and segid GTA2)   3.53  0.35  0.35
!residue C7
assign (resid    7 and name H1'  and segid GTA1)
       (resid    8 and name H1   and segid GTA2)   4.42  0.66  0.44
assign (resid    7 and name H41  and segid GTA1)
       (resid    8 and name H1   and segid GTA2)   3.59  0.72  0.72
assign (resid    7 and name H42  and segid GTA1)
       (resid    8 and name H1   and segid GTA2)   3.28  0.66  0.66
!residue G8
assign (resid    8 and name H1   and segid GTA2)
       (resid    9 and name H2   and segid GTA2)   3.68  0.55  0.37
assign (resid    8 and name H1   and segid GTA2)
       (resid   15 and name H42  and segid GTA3)   5.50  1.50  0.10
assign (resid    8 and name H2'  and segid GTA2)
       (resid   16 and name H3   and segid GTA3)   5.09  0.51  0.51
assign (resid    8 and name H2'' and segid GTA2)
       (resid   16 and name H3   and segid GTA3)   5.18  0.52  0.42
assign (resid    8 and name H8   and segid GTA2)
       (resid   16 and name H3   and segid GTA3)   3.96  0.40  0.40
!residue A9
assign (resid    9 and name H2'  and segid GTA2)
       (resid   16 and name H3   and segid GTA3)   5.18  0.52  0.52
assign (resid    9 and name H61  and segid GTA2)
       (resid   16 and name H3   and segid GTA3)   3.72  0.74  0.74
assign (resid    9 and name H62  and segid GTA2)
       (resid   16 and name H3   and segid GTA3)   3.22  0.64  0.64
assign (resid    9 and name H8   and segid GTA2)
       (resid   16 and name H3   and segid GTA3)   3.22  0.32  0.32
assign (resid    9 and name H2'  and segid GTA2)
       (resid   17 and name H3   and segid GTA3)   4.53  0.45  0.45
assign (resid    9 and name H2'' and segid GTA2)
       (resid   17 and name H3   and segid GTA3)   4.89  0.49  0.49
assign (resid    9 and name H62  and segid GTA2)
       (resid   17 and name H3   and segid GTA3)   4.36  0.88  0.88
assign (resid    9 and name H8   and segid GTA2)
       (resid   17 and name H3   and segid GTA3)   4.08  0.41  0.41
!residue A10
assign (resid   10 and name H6#  and segid GTA2)
       (resid   11 and name H3   and segid GTA2)   4.19  0.84  0.84
assign (resid   10 and name H2   and segid GTA2)
       (resid   11 and name H3   and segid GTA2)   4.27  0.43  0.43
assign (resid   10 and name H2'  and segid GTA2)
       (resid   17 and name H3   and segid GTA3)   5.13  0.51  0.51
assign (resid   10 and name H6#  and segid GTA2)
       (resid   17 and name H3   and segid GTA3)   3.52  0.70  0.70
assign (resid   10 and name H8   and segid GTA2)
       (resid   17 and name H3   and segid GTA3)   3.47  0.35  0.35
!residue T11
assign (resid   11 and name H3   and segid GTA2)
       (resid   12 and name H2   and segid GTA2)   5.09  0.51  0.51
assign (resid   11 and name H3   and segid GTA2)
       (resid   12 and name H61  and segid GTA2)   4.43  0.88  0.88
assign (resid   11 and name H5#  and segid GTA2)
       (resid   17 and name H3   and segid GTA3)   4.27  0.43  0.73
assign (resid   11 and name H5#  and segid GTA2)
       (resid   19 and name H3   and segid GTA3)   4.36  0.44  0.74
assign (resid   11 and name H2'  and segid GTA2)
       (resid   19 and name H3   and segid GTA3)   5.50  1.00  0.20
assign (resid   11 and name H2'' and segid GTA2)
       (resid   19 and name H3   and segid GTA3)   4.96  0.50  0.50
assign (resid   11 and name H6   and segid GTA2)
       (resid   19 and name H3   and segid GTA3)   4.21  0.42  0.42 
!residue A12
assign (resid   12 and name H2   and segid GTA2)
       (resid   13 and name H1   and segid GTA2)   5.00  0.50  0.50
assign (resid   12 and name H62  and segid GTA2)
       (resid   13 and name H1   and segid GTA2)   4.51  0.90  0.90
assign (resid   12 and name H61  and segid GTA2)
       (resid   13 and name H1   and segid GTA2)   4.31  0.86  0.86
assign (resid   12 and name H62  and segid GTA2)
       (resid   18 and name H1   and segid GTA3)   5.02  1.00  0.00
assign (resid   12 and name H8   and segid GTA2)
       (resid   19 and name H3   and segid GTA3)   2.96  0.10  2.64
assign (resid   12 and name H62  and segid GTA2)
       (resid   19 and name H3   and segid GTA3)   2.96  0.10  2.64
assign (resid   12 and name H61  and segid GTA2)
       (resid   19 and name H3   and segid GTA3)   3.57  0.72  0.72
!residue G13
assign (resid   13 and name H1   and segid GTA2)
       (resid   20 and name H42  and segid GTA3)   4.86  0.98  0.98
!residue G14
assign (resid   14 and name H1   and segid GTA2)
       (resid   20 and name H41  and segid GTA3)   4.44  0.88  0.88
assign (resid   14 and name H1   and segid GTA2)
       (resid   21 and name H41  and segid GTA3)   5.13  0.76  0.51
assign (resid   14 and name H1   and segid GTA2)
       (resid   21 and name H42  and segid GTA3)   5.50  1.50  0.10
!residue T16
assign (resid   16 and name H3   and segid GTA3)
       (resid   16 and name H1'  and segid GTA3)   5.50  1.00  0.20
assign (resid   16 and name H3   and segid GTA3)
       (resid   17 and name H5#  and segid GTA3)   5.50  1.00  0.40
assign (resid   16 and name H3   and segid GTA3)
       (resid   17 and name H3   and segid GTA3)   4.25  0.43  0.43
!residue T17
assign (resid   17 and name H5#  and segid GTA3)
       (resid   18 and name H1   and segid GTA3)   4.00  0.80  0.70
assign (resid   17 and name H3   and segid GTA3)
       (resid   18 and name H1'  and segid GTA3)   5.23  0.52  0.52
assign (resid   17 and name H3   and segid GTA3)
       (resid   18 and name H1   and segid GTA3)   5.50  0.55  0.00
!residue G18
assign (resid   18 and name H1   and segid GTA3)
       (resid   19 and name H5#  and segid GTA3)   5.50  0.55  0.50
assign (resid   18 and name H1   and segid GTA3)
       (resid   11 and name H5#  and segid GTA2)   5.50  0.55  0.50
assign (resid   19 and name H3   and segid GTA3)
       (resid   18 and name H1   and segid GTA3)   5.10  0.51  0.40
assign (resid   12 and name H61  and segid GTA2)
       (resid   18 and name H1   and segid GTA3)   4.40  0.44  0.44
assign (resid    3 and name H3   and segid GTA1)
       (resid   18 and name H1   and segid GTA3)   5.50  0.60  0.50
!residue T19
assign (resid   19 and name H3   and segid GTA3)
       (resid   19 and name H1'  and segid GTA3)   5.35  0.54  0.54
assign (resid   19 and name H3   and segid GTA3)
       (resid   20 and name H42  and segid GTA3)   4.36  0.88  0.88
assign (resid   19 and name H3   and segid GTA3)
       (resid   20 and name H5   and segid GTA3)   4.49  0.45  0.45
assign (resid   19 and name H3   and segid GTA3)
       (resid   20 and name H41  and segid GTA3)   4.96  1.00  0.54
assign (resid   19 and name H3   and segid GTA3)
       (resid   20 and name H1'  and segid GTA3)   5.50  1.00  0.20
REMARK
REMARK     TABLE 3
REMARK     DISTANCES DERIVED FROM 3D NOESY-TOCSY DATA ACQUIRED IN D2O
REMARK
!residue C1
assign (resid    1 and name H6   and segid GTA1)                 
       (resid    1 and name H2'  and segid GTA1)   2.1   0.3   0.6
assign (resid    1 and name H4'  and segid GTA1)                 
       (resid    1 and name H2'  and segid GTA1)   3.2   1.4   0.4
assign (resid    1 and name H3'  and segid GTA1)                 
       (resid    1 and name H2'' and segid GTA1)   2.4   0.6   0.3
assign (resid    1 and name H2'' and segid GTA1)                 
       (resid    1 and name H6   and segid GTA1)   2.5   0.7   0.2
!residue T3
assign (resid    3 and name H3'  and segid GTA1)                  
       (resid    3 and name H2'  and segid GTA1)   2.2   0.4   0.5
assign (resid    3 and name H3'  and segid GTA1)                  
       (resid    3 and name H2'' and segid GTA1)   2.4   0.6   0.3
assign (resid    4 and name H8   and segid GTA1)                  
       (resid    3 and name H2'' and segid GTA1)   2.2   0.4   0.5
!residue A4
assign (resid    4 and name H8   and segid GTA1)                  
       (resid    4 and name H2'  and segid GTA1)   2.6   0.8   0.1
assign (resid    4 and name H3'  and segid GTA1)                  
       (resid    4 and name H2'  and segid GTA1)   2.4   0.6   0.3
assign (resid    4 and name H3'  and segid GTA1)                  
       (resid    4 and name H2'' and segid GTA1)   2.5   0.7   0.2
assign (resid    4 and name H4'  and segid GTA1)                  
       (resid    4 and name H2'' and segid GTA1)   2.6   0.8   1.0
assign (resid    4 and name H8   and segid GTA1)                  
       (resid    4 and name H2'' and segid GTA1)   3.2   1.4   0.4
!residue T5
assign (resid    5 and name H3'  and segid GTA1)                  
       (resid    5 and name H2'  and segid GTA1)   2.2   0.4   3.3
assign (resid    6 and name H5#  and segid GTA1)                  
       (resid    5 and name H2'  and segid GTA1)   2.9   1.1   1.0
assign (resid    5 and name H3'  and segid GTA1)                  
       (resid    5 and name H2'' and segid GTA1)   2.5   0.7   0.2
assign (resid    5 and name H4'  and segid GTA1)                  
       (resid    5 and name H2'' and segid GTA1)   2.6   0.8   1.0
assign (resid    6 and name H6   and segid GTA1)                  
       (resid    5 and name H2'' and segid GTA1)   2.3   0.5   0.4
!residue C7
assign (resid    7 and name H2'' and segid GTA1)                  
       (resid    7 and name H6   and segid GTA1)   2.7   0.9   0.9
assign (resid    7 and name H3'  and segid GTA1)                  
       (resid    7 and name H6   and segid GTA1)   3.1   1.3   0.5
assign (resid    6 and name H2'' and segid GTA1)                  
       (resid    7 and name H6   and segid GTA1)   2.6   0.8   0.1
!residue G8 
assign (resid    8 and name H3'  and segid GTA2)                  
       (resid    8 and name H2'  and segid GTA2)   2.0   0.2   0.7
!residue A9
assign (resid    9 and name H8   and segid GTA2)                  
       (resid    9 and name H2'  and segid GTA2)   2.3   0.5   0.4
assign (resid    9 and name H4'  and segid GTA2)                  
       (resid    9 and name H2'  and segid GTA2)   2.5   0.7   1.1
assign (resid    9 and name H4'  and segid GTA2)                  
       (resid    9 and name H2'' and segid GTA2)   2.7   0.9   0.9
!residue T11
assign (resid   11 and name H6   and segid GTA2)                  
       (resid   11 and name H2'  and segid GTA2)   1.9   0.1   0.8
assign (resid   12 and name H8   and segid GTA2)                  
       (resid   11 and name H2'  and segid GTA2)   2.4   0.6   0.3
assign (resid   11 and name H3'  and segid GTA2)                  
       (resid   11 and name H2'' and segid GTA2)   2.8   1.0   0.8
assign (resid   12 and name H8   and segid GTA2)                  
       (resid   11 and name H2'' and segid GTA2)   2.3   0.5   0.4
!residue G13
assign (resid   13 and name H3'  and segid GTA2)                  
       (resid   13 and name H2'  and segid GTA2)   2.2   0.4   0.5
assign (resid   14 and name H8   and segid GTA2)                  
       (resid   13 and name H2'  and segid GTA2)   2.6   0.8   1.0
assign (resid   14 and name H8   and segid GTA2)                  
       (resid   13 and name H2'' and segid GTA2)   2.3   0.5   0.4
!residue G14
assign (resid   14 and name H8   and segid GTA2)                  
       (resid   14 and name H2'  and segid GTA2)   2.2   0.4   0.5
assign (resid   14 and name H3'  and segid GTA2)                  
       (resid   14 and name H2'  and segid GTA2)   2.4   0.6   0.3
assign (resid   14 and name H8   and segid GTA2)                  
       (resid   14 and name H2'' and segid GTA2)   2.7   0.9   0.9
!residue C15
assign (resid   15 and name H3'  and segid GTA3)                  
       (resid   15 and name H2'  and segid GTA3)   2.7   0.9   0.9
assign (resid   16 and name H6   and segid GTA3)                  
       (resid   15 and name H2'  and segid GTA3)   2.9   1.1   0.7
assign (resid   16 and name H5#  and segid GTA3)                  
       (resid   15 and name H2'  and segid GTA3)   3.1   1.3   0.8
assign (resid   15 and name H3'  and segid GTA3)                  
       (resid   15 and name H2'' and segid GTA3)   3.0   1.2   0.6
!residue T16
assign (resid   16 and name H6   and segid GTA3)                  
       (resid   16 and name H2'' and segid GTA3)   2.9   1.1   0.7
assign (resid   16 and name H3'  and segid GTA3)                  
       (resid   16 and name H2'' and segid GTA3)   2.5   0.7   0.2
!residue T17
assign (resid   17 and name H5#  and segid GTA3)                  
       (resid   17 and name H2'  and segid GTA3)   3.3   1.5   0.6
assign (resid   17 and name H3'  and segid GTA3)                  
       (resid   17 and name H2'' and segid GTA3)   2.9   1.1   0.7
!residue T19
assign (resid   19 and name H6   and segid GTA3)                  
       (resid   19 and name H2'  and segid GTA3)   2.1   0.3   0.6
assign (resid   20 and name H6   and segid GTA3)                  
       (resid   19 and name H2'  and segid GTA3)   3.0   1.2   0.6
assign (resid   19 and name H6   and segid GTA3)                  
       (resid   19 and name H2'' and segid GTA3)   2.7   0.9   0.9
assign (resid   19 and name H3'  and segid GTA3)                  
       (resid   19 and name H2'' and segid GTA3)   2.7   0.9   0.9
assign (resid   20 and name H6   and segid GTA3)                  
       (resid   19 and name H2'' and segid GTA3)   2.9   1.1   0.7
!residue C20 
assign (resid   20 and name H3'  and segid GTA3)                  
       (resid   20 and name H2'  and segid GTA3)   2.5   0.7   0.2
assign (resid   20 and name H4'  and segid GTA3)                  
       (resid   20 and name H2'  and segid GTA3)   2.7   0.9   0.9
assign (resid   20 and name H4'  and segid GTA3)                  
       (resid   20 and name H2'' and segid GTA3)   2.6   0.8   1.0
assign (resid   20 and name H1'  and segid GTA3)                  
       (resid   20 and name H6   and segid GTA3)   3.2   1.4   0.4
assign (resid   20 and name H2'' and segid GTA3)                  
       (resid   20 and name H6   and segid GTA3)   3.2   1.4   0.4
REMARK
REMARK     TABLE 4
REMARK     HYDROGEN BONDING DISTANCE RESTRAINTS 
REMARK     INFERRED FROM CHEMICAL SHIFTS OF PROTON RESONANCES
REMARK
REMARK  C1-G14
assign (resid    1 and name  N3  and segid GTA1)
       (resid   14 and name  H1  and segid GTA2)  1.940 0.10 0.10
assign (resid    1 and name  H42 and segid GTA1)
       (resid   14 and name  O6  and segid GTA2)  1.900 0.10 0.10
assign (resid    1 and name  O2  and segid GTA1)
       (resid   14 and name  H22 and segid GTA2)  1.840 0.10 0.10
REMARK  C2-G13
assign (resid    2 and name  N3  and segid GTA1)
       (resid   13 and name  H1  and segid GTA2)  1.940 0.10 0.10
assign (resid    2 and name  H42 and segid GTA1)
       (resid   13 and name  O6  and segid GTA2)  1.900 0.10 0.10
assign (resid    2 and name  O2  and segid GTA1)
       (resid   13 and name  H22 and segid GTA2)  1.840 0.10 0.10
REMARK  T3-A12
assign (resid    3 and name  H3  and segid GTA1)
       (resid   12 and name  N1  and segid GTA2)  1.810 0.10 0.10
assign (resid    3 and name  O4  and segid GTA1)
       (resid   12 and name  H61 and segid GTA2)  1.840 0.10 0.10
REMARK  A4-T11
assign (resid    4 and name  N1  and segid GTA1)
       (resid   11 and name  H3  and segid GTA2)  1.810 0.10 0.10
assign (resid    4 and name  H61 and segid GTA1)
       (resid   11 and name  O4  and segid GTA2)  1.840 0.10 0.10
REMARK  T5-A10
assign (resid    5 and name  H3  and segid GTA1)
       (resid   10 and name  N1  and segid GTA2)  1.810 0.10 0.10
assign (resid    5 and name  O4  and segid GTA1)
       (resid   10 and name  H61 and segid GTA2)  1.840 0.10 0.10
REMARK  T6-A9 
assign (resid    6 and name  H3  and segid GTA1)
       (resid    9 and name  N1  and segid GTA2)  1.810 0.10 0.10
assign (resid    6 and name  O4  and segid GTA1)
       (resid    9 and name  H61 and segid GTA2)  1.840 0.10 0.10
REMARK  C7-G8 
assign (resid    7 and name  N3  and segid GTA1)
       (resid    8 and name  H1  and segid GTA2)  1.940 0.10 0.10
assign (resid    7 and name  H42 and segid GTA1)
       (resid    8 and name  O6  and segid GTA2)  1.900 0.10 0.10
assign (resid    7 and name  O2  and segid GTA1)
       (resid    8 and name  H22 and segid GTA2)  1.840 0.10 0.10
REMARK  G8-C15
assign (resid    8 and name  N7  and segid GTA2)
       (resid   15 and name  H3  and segid GTA3)  1.940 0.10 0.10
assign (resid    8 and name  O6  and segid GTA2)
       (resid   15 and name  H42 and segid GTA3)  1.900 0.10 0.10
REMARK  A9-T16
assign (resid    9 and name  N7  and segid GTA2)
       (resid   16 and name  H3  and segid GTA3)  1.880 0.10 0.10
assign (resid    9 and name  H62 and segid GTA2)
       (resid   16 and name  O4  and segid GTA3)  1.820 0.10 0.10
REMARK  A10-T17
assign (resid   10 and name  N7  and segid GTA2)
       (resid   17 and name  H3  and segid GTA3)  1.880 0.10 0.10
assign (resid   10 and name  H62 and segid GTA2)
       (resid   17 and name  O4  and segid GTA3)  1.820 0.10 0.10
REMARK  A12-T19
assign (resid   12 and name  N7  and segid GTA2)
       (resid   19 and name  H3  and segid GTA3)  1.880 0.10 0.10
assign (resid   12 and name  H62 and segid GTA2)
       (resid   19 and name  O4  and segid GTA3)  1.820 0.10 0.10
REMARK  G13-C20
assign (resid   13 and name  N7  and segid GTA2)
       (resid   20 and name  H3  and segid GTA3)  1.940 0.10 0.10
assign (resid   13 and name  O6  and segid GTA2)
       (resid   20 and name  H42 and segid GTA3)  1.900 0.10 0.10
REMARK  G14-C21
assign (resid   14 and name  N7  and segid GTA2)
       (resid   21 and name  H3  and segid GTA3)  1.940 0.10 0.10
assign (resid   14 and name  O6  and segid GTA2)
       (resid   21 and name  H42 and segid GTA3)  1.900 0.10 0.10
REMARK  C1-G14
assign (resid    1 and name  N3  and segid GTA1)
       (resid   14 and name  N1  and segid GTA2)  2.950 0.10 0.10
assign (resid    1 and name  N4  and segid GTA1)
       (resid   14 and name  O6  and segid GTA2)  2.910 0.10 0.10
assign (resid    1 and name  O2  and segid GTA1)
       (resid   14 and name  N2  and segid GTA2)  2.860 0.10 0.10
REMARK  C2-G13
assign (resid    2 and name  N3  and segid GTA1)
       (resid   13 and name  N1  and segid GTA2)  2.950 0.10 0.10
assign (resid    2 and name  N4  and segid GTA1)
       (resid   13 and name  O6  and segid GTA2)  2.910 0.10 0.10
assign (resid    2 and name  O2  and segid GTA1)
       (resid   13 and name  N2  and segid GTA2)  2.860 0.10 0.10
REMARK  T3-A12
assign (resid    3 and name  N3  and segid GTA1)
       (resid   12 and name  N1  and segid GTA2)  2.820 0.10 0.10
assign (resid    3 and name  O4  and segid GTA1)
       (resid   12 and name  N6  and segid GTA2)  2.950 0.10 0.10
REMARK  A4-T11
assign (resid    4 and name  N1  and segid GTA1)
       (resid   11 and name  N3  and segid GTA2)  2.820 0.10 0.10
assign (resid    4 and name  N6  and segid GTA1)
       (resid   11 and name  O4  and segid GTA2)  2.950 0.10 0.10
REMARK  T5-A10
assign (resid    5 and name  N3  and segid GTA1)
       (resid   10 and name  N1  and segid GTA2)  2.820 0.10 0.10
assign (resid    5 and name  O4  and segid GTA1)
       (resid   10 and name  N6  and segid GTA2)  2.950 0.10 0.10
REMARK  T6-A9 
assign (resid    6 and name  N3  and segid GTA1)
       (resid    9 and name  N1  and segid GTA2)  2.820 0.10 0.10
assign (resid    6 and name  O4  and segid GTA1)
       (resid    9 and name  N6  and segid GTA2)  2.950 0.10 0.10
REMARK  C7-G8 
assign (resid    7 and name  N3  and segid GTA1)
       (resid    8 and name  N1  and segid GTA2)  2.950 0.10 0.10
assign (resid    7 and name  N4  and segid GTA1)
       (resid    8 and name  O6  and segid GTA2)  2.910 0.10 0.10
assign (resid    7 and name  O2  and segid GTA1)
       (resid    8 and name  N2  and segid GTA2)  2.860 0.10 0.10
REMARK  G8-C15
assign (resid    8 and name  N7  and segid GTA2)
       (resid   15 and name  N3  and segid GTA3)  2.950 0.10 0.10
assign (resid    8 and name  O6  and segid GTA2)
       (resid   15 and name  N4  and segid GTA3)  2.910 0.10 0.10
REMARK  A9-T16
assign (resid    9 and name  N7  and segid GTA2)
       (resid   16 and name  N3  and segid GTA3)  2.927 0.10 0.10
assign (resid    9 and name  N6  and segid GTA2)
       (resid   16 and name  O4  and segid GTA3)  2.861 0.10 0.10
REMARK  A10-T17
assign (resid   10 and name  N7  and segid GTA2)
       (resid   17 and name  N3  and segid GTA3)  2.927 0.10 0.10
assign (resid   10 and name  N6  and segid GTA2)
       (resid   17 and name  O4  and segid GTA3)  2.861 0.10 0.10
REMARK  A12-T19
assign (resid   12 and name  N7  and segid GTA2)
       (resid   19 and name  N3  and segid GTA3)  2.927 0.10 0.10
assign (resid   12 and name  N6  and segid GTA2)
       (resid   19 and name  O4  and segid GTA3)  2.861 0.10 0.10
REMARK  G13-C20
assign (resid   13 and name  N7  and segid GTA2)
       (resid   20 and name  N3  and segid GTA3)  2.950 0.10 0.10
assign (resid   13 and name  O6  and segid GTA2)
       (resid   20 and name  N4  and segid GTA3)  2.910 0.10 0.10
REMARK  G14-C21
assign (resid   14 and name  N7  and segid GTA2)
       (resid   21 and name  N3  and segid GTA3)  2.950 0.10 0.10
assign (resid   14 and name  O6  and segid GTA2)
       (resid   21 and name  N4  and segid GTA3)  2.910 0.10 0.10
REMARK
REMARK     TABLE 5
REMARK     `REPULSIVE DISTANCE RESTRAINTS' BASED ON UNOBSERVABLE NOE'S 
REMARK
assign (resid    1 and name H2'' and segid GTA1)
       (resid    3 and name H5#  and segid GTA1)  5.10  0.10 99.90 
assign (resid    1 and name H6   and segid GTA1)
       (resid   19 and name H5#  and segid GTA3)  5.10  0.10 99.90
assign (resid    1 and name H41  and segid GTA1)
       (resid   19 and name H5#  and segid GTA3)  5.10  0.10 99.90
assign (resid    1 and name H5   and segid GTA1)
       (resid   19 and name H5#  and segid GTA3)  5.10  0.10 99.90
assign (resid    2 and name H5   and segid GTA1)
       (resid   17 and name H5#  and segid GTA3)  5.10  0.10 99.90
assign (resid    2 and name H41  and segid GTA1)
       (resid   18 and name H1   and segid GTA3)  4.60  0.10 99.90
assign (resid    2 and name H42  and segid GTA1)
       (resid   18 and name H1   and segid GTA3)  4.60  0.10 99.90
assign (resid    2 and name H41  and segid GTA1)
       (resid   19 and name H5#  and segid GTA3)  5.10  0.10 99.90
assign (resid    2 and name H42  and segid GTA1)
       (resid   19 and name H5#  and segid GTA3)  5.10  0.10 99.90
assign (resid    3 and name H2'  and segid GTA1)
       (resid    5 and name H5#  and segid GTA1)  5.10  0.10 99.90 
assign (resid    3 and name H2'' and segid GTA1)
       (resid    5 and name H5#  and segid GTA1)  5.10  0.10 99.90
assign (resid    3 and name H1'  and segid GTA1)
       (resid   12 and name H2   and segid GTA2)  4.60  0.10 99.90
assign (resid    3 and name H5#  and segid GTA1)
       (resid   16 and name H6   and segid GTA3)  5.10  0.10 99.90
assign (resid    4 and name H61  and segid GTA1)
       (resid   16 and name H5#  and segid GTA3)  5.10  0.10 99.90
assign (resid    4 and name H62  and segid GTA1)
       (resid   16 and name H5#  and segid GTA3)  5.10  0.10 99.90
assign (resid    4 and name H62  and segid GTA1)
       (resid   17 and name H5#  and segid GTA3)  5.10  0.10 99.90
assign (resid    4 and name H62  and segid GTA1)
       (resid   19 and name H5#  and segid GTA3)  5.10  0.10 99.90  
assign (resid    5 and name H5#  and segid GTA1)
       (resid   10 and name H61  and segid GTA2)  5.10  0.10 99.90
assign (resid    5 and name H5#  and segid GTA1)
       (resid   15 and name H41  and segid GTA3)  5.10  0.10 99.90 
assign (resid    5 and name H5#  and segid GTA1)
       (resid   15 and name H42  and segid GTA3)  5.10  0.10 99.90
assign (resid    5 and name H5#  and segid GTA1)
       (resid   15 and name H6   and segid GTA3)  5.10  0.10 99.90
assign (resid    5 and name H5#  and segid GTA1)
       (resid   16 and name H5#  and segid GTA3)  5.10  0.10 99.90
assign (resid    8 and name H8   and segid GTA2)
       (resid   15 and name H1'  and segid GTA3)  4.60  0.10 99.90 
assign (resid   10 and name H62  and segid GTA2)
       (resid   11 and name H5#  and segid GTA2)  5.10  0.10 99.90
assign (resid   10 and name H62  and segid GTA2)
       (resid   17 and name H5#  and segid GTA3)  5.10  0.10 99.90
assign (resid   11 and name H6   and segid GTA2)
       (resid   18 and name H1'  and segid GTA3)  4.60  0.10 99.90
assign (resid   11 and name H5#  and segid GTA2)
       (resid   19 and name H1'  and segid GTA3)  5.10  0.10 99.90
assign (resid   12 and name H61  and segid GTA2)
       (resid   17 and name H5#  and segid GTA3)  5.10  0.10 99.90
assign (resid   12 and name H61  and segid GTA2)
       (resid   19 and name H5#  and segid GTA3)  5.10  0.10 99.90
assign (resid   12 and name H62  and segid GTA2)
       (resid   19 and name H5#  and segid GTA3)  5.10  0.10 99.90
assign (resid   19 and name H5#  and segid GTA3)
       (resid   20 and name H6   and segid GTA3)  5.10  0.10 99.90
assign (resid   12 and name H2'' and segid GTA2)
       (resid   20 and name H1'  and segid GTA3)  4.60  0.10 99.90
assign (resid   11 and name H2'' and segid GTA2)
       (resid   20 and name H1'  and segid GTA3)  4.60  0.10 99.90
assign (resid   12 and name H3'  and segid GTA2)
       (resid   20 and name H1'  and segid GTA3)  4.60  0.10 99.90
assign (resid   12 and name H2'' and segid GTA2)
       (resid   21 and name H1'  and segid GTA3)  4.60  0.10 99.90
assign (resid   13 and name H2'' and segid GTA2)
       (resid   21 and name H1'  and segid GTA3)  4.60  0.10 99.90
assign (resid   13 and name H2'  and segid GTA2)
       (resid   21 and name H1'  and segid GTA3)  4.60  0.10 99.90
REMARK
REMARK     TABLE 6
REMARK     INTERPROTON NOE INTENSITIES MEASURED FROM NOESY
REMARK     DATA ACQUIRED AT 40, 80, 120 AND 160 MS MIXING TIMES
REMARK     IN D2O
REMARK
!residue C1
assign (resid    1 and name H3'  and segid GTA1)
       (resid    1 and name H2'  and segid GTA1)
 42.8 0.10 0.10  82.9 0.10 0.10 103.0 0.10 0.10 117.0 0.10 0.10
assign (resid    1 and name H1'  and segid GTA1)
       (resid    1 and name H3'  and segid GTA1)
  3.4 1.00 0.40  10.5 0.10 0.10  15.6 0.10 0.10  19.6 0.10 0.10
assign (resid    1 and name H1'  and segid GTA1)
       (resid    1 and name H2'' and segid GTA1)
 51.3 0.10 0.10 123.0 0.10 0.10 147.0 0.10 0.10 166.0 0.10 0.10
assign (resid    1 and name H6   and segid GTA1)
       (resid    1 and name H1'  and segid GTA1)
  6.4 0.20 0.20  14.9 0.10 0.10  21.1 0.10 0.10  23.9 0.10 0.10
assign (resid    1 and name H2'' and segid GTA1)
       (resid    2 and name H5   and segid GTA1)
 10.5 0.10 0.10  22.3 0.10 0.10  25.6 0.10 0.10  31.6 0.10 0.10
assign (resid    1 and name H2'' and segid GTA1)
       (resid    2 and name H6   and segid GTA1)
 30.5 0.10 0.10  45.8 0.10 0.10  62.0 0.10 0.10  70.9 0.10 0.10
assign (resid    1 and name H3'  and segid GTA1)
       (resid    2 and name H5   and segid GTA1)
  1.2 0.40 0.40   2.5 0.40 0.40   2.9 0.40 0.40   4.5 0.40 0.40
assign (resid    1 and name H1'  and segid GTA1)
       (resid    2 and name H6   and segid GTA1)
  8.1 0.20 0.20  21.5 0.10 0.10  26.4 0.10 0.10  32.2 0.10 0.10
assign (resid    1 and name H6   and segid GTA1)
       (resid    2 and name H5   and segid GTA1)
  3.1 0.40 0.40   4.8 0.40 0.40   7.3 0.20 0.20  16.6 0.10 0.10
!residue C2
assign (resid    2 and name H6   and segid GTA1)
       (resid    2 and name H2'' and segid GTA1)
  7.3 0.20 0.20  16.3 0.10 0.10  29.2 0.10 0.10  33.9 0.10 0.10
assign (resid    2 and name H6   and segid GTA1)
       (resid    2 and name H1'  and segid GTA1)
  1.9 0.40 0.40   6.5 0.20 0.20  16.5 0.10 0.10  19.0 0.10 0.10
assign (resid    2 and name H2'' and segid GTA1)
       (resid    3 and name H5#  and segid GTA1)
  7.4 0.20 0.20  15.8 0.10 0.10  19.7 0.10 0.10  24.2 0.10 0.10
assign (resid    2 and name H2'' and segid GTA1)
       (resid    3 and name H6   and segid GTA1)
 19.0 0.10 0.10  32.9 0.10 0.10  42.2 0.10 0.10  48.2 0.10 0.10
assign (resid    2 and name H5   and segid GTA1)
       (resid    3 and name H5#  and segid GTA1)
  7.6 0.20 0.20  17.7 0.10 0.10  22.1 0.10 0.10  30.1 0.10 0.10
assign (resid    2 and name H6   and segid GTA1)
       (resid    3 and name H5#  and segid GTA1)
 14.0 0.10 0.10  27.1 0.10 0.10  36.5 0.10 0.10  47.3 0.10 0.10
!residue T3
assign (resid    3 and name H1'  and segid GTA1)
       (resid    3 and name H3'  and segid GTA1)
  4.8 1.00 0.40  10.2 0.10 0.10  15.9 0.10 0.10  16.7 0.10 0.10
assign (resid    3 and name H1'  and segid GTA1)
       (resid    3 and name H2'' and segid GTA1)
 41.3 0.10 0.10  73.1 0.10 0.10  82.7 0.10 0.10  95.8 0.10 0.10
assign (resid    3 and name H6   and segid GTA1)
       (resid    3 and name H2'  and segid GTA1)
 63.3 0.10 0.10  90.0 0.10 0.10 113.0 0.10 0.10 127.0 0.10 0.10
assign (resid    3 and name H6   and segid GTA1)
       (resid    3 and name H2'' and segid GTA1)
 11.5 0.10 0.10  24.6 0.10 0.10  34.4 0.10 0.10  37.2 0.10 0.10
assign (resid    3 and name H1'  and segid GTA1)
       (resid    4 and name H8   and segid GTA1)
  4.7 1.00 0.40   6.3 0.20 0.20   9.9 0.20 0.20  14.6 0.10 0.10
assign (resid    3 and name H6   and segid GTA1)
       (resid    4 and name H8   and segid GTA1)
  0.8 0.40 4.00   2.2 0.40 0.40   7.6 0.20 0.20  11.6 0.10 0.10
!residue A4
assign (resid    4 and name H1'  and segid GTA1)
       (resid    4 and name H3'  and segid GTA1)
  2.3 1.00 0.40   9.2 0.20 0.20  14.2 0.10 0.10  16.7 0.10 0.10
assign (resid    4 and name H1'  and segid GTA1)
       (resid    4 and name H2'' and segid GTA1)
 53.3 0.10 0.10  93.5 0.10 0.10 116.0 0.10 0.10 132.0 0.10 0.10
assign (resid    4 and name H2   and segid GTA1)
       (resid    4 and name H1'  and segid GTA1)
 10.0 1.00 1.00   0.6 4.00 4.00  10.0 1.00 1.00   1.8 0.40 0.40
assign (resid    4 and name H8   and segid GTA1)
       (resid    4 and name H1'  and segid GTA1)
  1.4 0.40 0.40   3.3 0.20 0.20  11.0 0.10 0.10  18.0 0.10 0.10
assign (resid    4 and name H8   and segid GTA1)
       (resid    4 and name H4'  and segid GTA1)
  0.8 2.50 2.50   1.6 1.00 1.25   3.6 0.40 0.40   6.7 0.20 0.20
assign (resid    4 and name H2'' and segid GTA1)
       (resid    5 and name H5#  and segid GTA1)
  8.5 0.10 0.10  14.8 0.10 0.10  32.1 0.10 0.10  42.6 0.10 0.10
assign (resid    4 and name H2'  and segid GTA1)
       (resid    5 and name H5#  and segid GTA1)
  8.0 0.20 0.20  22.9 0.10 0.10  40.0 0.10 0.10  49.1 0.10 0.10
assign (resid    4 and name H2'  and segid GTA1)
       (resid    5 and name H6   and segid GTA1)
 20.4 0.10 0.10  31.2 0.10 0.10  41.0 0.10 0.10  49.1 0.10 0.10
assign (resid    4 and name H2'' and segid GTA1)
       (resid    5 and name H6   and segid GTA1)
 25.4 0.10 0.10  43.7 0.10 0.10  48.7 0.10 0.10  57.6 0.10 0.10
assign (resid    4 and name H3'  and segid GTA1)
       (resid    5 and name H6   and segid GTA1)
  3.3 0.40 0.40   6.5 0.20 0.20   9.9 0.20 0.20  12.8 0.10 0.10
assign (resid    4 and name H3'  and segid GTA1)
       (resid    5 and name H5#  and segid GTA1)
  8.0 0.20 0.20  17.1 0.10 0.10  23.4 0.10 0.10  25.3 0.10 0.10
assign (resid    4 and name H1'  and segid GTA1)
       (resid    5 and name H6   and segid GTA1)
  1.2 0.40 0.40   4.8 0.40 0.40   5.7 0.20 0.20   9.5 0.20 0.20
assign (resid    4 and name H1'  and segid GTA1)
       (resid    5 and name H5#  and segid GTA1)
  1.8 0.40 0.40   7.3 0.20 0.20  11.7 0.10 0.10  13.1 0.10 0.10
assign (resid    4 and name H2   and segid GTA1)
       (resid    5 and name H1'  and segid GTA1)
  0.4 0.40 4.00   4.2 0.40 0.40   7.1 0.20 0.20   8.0 0.20 0.20
assign (resid    4 and name H8   and segid GTA1)
       (resid    5 and name H6   and segid GTA1)
  0.3 0.40 4.00   0.8 0.40 4.00   2.9 0.40 0.40   5.0 0.40 0.40
assign (resid    4 and name H8   and segid GTA1)
       (resid    5 and name H5#  and segid GTA1)
  9.1 0.20 0.20  17.0 0.10 0.10  23.4 0.10 0.10  30.7 0.10 0.10
assign (resid    4 and name H2   and segid GTA1)
       (resid   10 and name H2   and segid GTA2)
  0.3 0.40 4.00   1.6 0.40 0.40   4.7 0.40 0.40   5.5 0.40 0.40
assign (resid    4 and name H1'  and segid GTA1)
       (resid   12 and name H2   and segid GTA2)
 10.0 1.00 1.00   5.9 0.20 0.20  10.4 0.10 0.10  13.9 0.10 0.10
assign (resid    4 and name H2   and segid GTA1)
       (resid   12 and name H2   and segid GTA2)
  1.0 0.40 4.00   2.0 0.40 0.40   4.0 0.40 0.40   7.5 0.20 0.20
assign (resid    4 and name H2   and segid GTA1)
       (resid   12 and name H1'  and segid GTA2)
  2.9 0.40 0.40  10.0 0.20 0.20  14.5 0.10 0.10  19.1 0.10 0.10
!residue T5
assign (resid    5 and name H1'  and segid GTA1)
       (resid    5 and name H2'' and segid GTA1)
 50.4 0.10 0.10 107.0 0.10 0.10 128.0 0.10 0.10 143.0 0.10 0.10
assign (resid    5 and name H6   and segid GTA1)
       (resid    5 and name H3'  and segid GTA1)
  7.4 0.20 0.20  16.8 0.10 0.10  20.9 0.10 0.10  30.7 0.10 0.10
assign (resid    5 and name H6   and segid GTA1)
       (resid    5 and name H1'  and segid GTA1)
  1.6 0.40 0.40   8.5 0.10 0.10  12.7 0.10 0.10  15.3 0.10 0.10
assign (resid    5 and name H6   and segid GTA1)
       (resid    5 and name H2'' and segid GTA1)
  9.6 0.20 0.20  21.4 0.10 0.10  31.6 0.10 0.10  39.7 0.10 0.10
assign (resid    5 and name H6   and segid GTA1)
       (resid    5 and name H4'  and segid GTA1)
  2.6 0.40 0.40   5.8 0.20 0.20   6.8 0.20 0.20   9.0 0.20 0.20
assign (resid    5 and name H6   and segid GTA1)
       (resid    5 and name H2'  and segid GTA1)
 41.9 0.10 0.10  63.6 0.10 0.10  73.8 0.10 0.10  77.1 0.10 0.10
assign (resid    5 and name H2'' and segid GTA1)
       (resid    6 and name H5#  and segid GTA1)
 20.7 0.10 0.10  34.7 0.10 0.10  47.5 0.10 0.10  58.4 0.10 0.10
assign (resid    5 and name H1'  and segid GTA1)
       (resid    6 and name H6   and segid GTA1)
  1.7 0.40 0.40   8.6 0.20 0.20  12.5 0.10 0.10  16.1 0.10 0.10
assign (resid    5 and name H1'  and segid GTA1)
       (resid    6 and name H5#  and segid GTA1)
  2.4 0.40 0.40   4.8 0.40 0.40   7.6 0.20 0.20   8.9 0.20 0.20
assign (resid    5 and name H6   and segid GTA1)
       (resid    6 and name H5#  and segid GTA1)
 18.3 0.10 0.10  35.9 0.10 0.10  44.1 0.10 0.10  52.3 0.10 0.10
!residue T6
assign (resid    6 and name H3'  and segid GTA1)
       (resid    6 and name H5#  and segid GTA1)
 11.7 0.10 0.10  19.5 0.10 0.10  31.0 0.10 0.10  36.1 0.10 0.10
assign (resid    6 and name H5#  and segid GTA1)
       (resid    7 and name H5   and segid GTA1)
  5.3 0.20 0.20  10.9 0.10 0.10  16.0 0.10 0.10  18.7 0.10 0.10
assign (resid    6 and name H2'' and segid GTA1)
       (resid    7 and name H5   and segid GTA1)
  5.0 0.40 0.40  15.3 0.10 0.10  19.0 0.10 0.10  23.0 0.10 0.10
assign (resid    6 and name H6   and segid GTA1)
       (resid    7 and name H5   and segid GTA1)
  4.0 0.40 0.40   9.3 0.20 0.20   9.9 0.20 0.20  14.0 0.10 0.10
!residue G8
assign (resid    8 and name H3'  and segid GTA2)
       (resid    8 and name H2'' and segid GTA2)
 37.0 0.10 0.10  48.6 0.10 0.10  61.1 0.10 0.10  72.0 0.10 0.10
assign (resid    8 and name H1'  and segid GTA2)
       (resid    8 and name H2'' and segid GTA2)
 31.3 0.10 0.10  55.0 0.10 0.10  59.6 0.10 0.10  64.2 0.10 0.10
assign (resid    8 and name H1'  and segid GTA2)
       (resid    8 and name H2'  and segid GTA2)
 27.2 0.10 0.10  60.4 0.10 0.10  73.9 0.10 0.10  89.8 0.10 0.10
assign (resid    8 and name H1'  and segid GTA2)
       (resid    8 and name H3'  and segid GTA2)
 10.0 1.00 1.00   8.0 0.20 0.20  11.3 0.10 0.10  15.6 0.10 0.10
assign (resid    8 and name H8   and segid GTA2)
       (resid    8 and name H2'  and segid GTA2)
 37.7 0.10 0.10  65.0 0.10 0.10  85.4 0.10 0.10  94.6 0.10 0.10
assign (resid    8 and name H8   and segid GTA2)
       (resid    8 and name H3'  and segid GTA2)
  5.1 0.20 0.20   7.7 0.20 0.20  10.2 0.10 0.10  15.8 0.10 0.10
assign (resid    8 and name H8   and segid GTA2)
       (resid    8 and name H2'' and segid GTA2)
  6.7 0.20 0.20  12.0 0.10 0.10  25.1 0.10 0.10  29.7 0.10 0.10
assign (resid    8 and name H2'  and segid GTA2)
       (resid    9 and name H8   and segid GTA2)
 18.9 0.10 0.10  33.0 0.10 0.10  46.6 0.10 0.10  56.5 0.10 0.10
assign (resid    8 and name H2'' and segid GTA2)
       (resid    9 and name H8   and segid GTA2)
 14.1 0.10 0.10  23.1 0.10 0.10  33.1 0.10 0.10  38.0 0.10 0.10
assign (resid    8 and name H3'  and segid GTA2)
       (resid    9 and name H8   and segid GTA2)
  2.9 0.40 0.40   5.1 0.20 0.20   7.2 0.20 0.20  10.7 0.10 0.10
assign (resid    8 and name H8   and segid GTA2)
       (resid   16 and name H1'  and segid GTA3)
 20.0 1.00 1.00  20.0 1.00 1.00  20.0 1.00 1.00  2.23 0.40 0.40
!residue A9
assign (resid    9 and name H3'  and segid GTA2)
       (resid    9 and name H2'  and segid GTA2)
 49.2 0.10 0.10  86.5 0.10 0.10  97.8 0.10 0.10 104.0 0.10 0.10
assign (resid    9 and name H3'  and segid GTA2)
       (resid    9 and name H4'  and segid GTA2)
 42.0 0.10 0.10  63.3 0.10 0.10  87.1 0.10 0.10 100.0 0.10 0.10
assign (resid    9 and name H3'  and segid GTA2)
       (resid    9 and name H2'' and segid GTA2)
 22.3 0.10 0.10  40.4 0.10 0.10  50.2 0.10 0.10  54.6 0.10 0.10
assign (resid    9 and name H1'  and segid GTA2)
       (resid    9 and name H3'  and segid GTA2)
  2.3 1.00 0.40   4.8 0.40 0.40  14.3 0.10 0.10  17.6 0.10 0.10
assign (resid    9 and name H1'  and segid GTA2)
       (resid    9 and name H2'' and segid GTA2)
 36.0 0.10 0.10  56.9 0.10 0.10  62.1 0.10 0.10  67.9 0.10 0.10
assign (resid    9 and name H8   and segid GTA2)
       (resid    9 and name H3'  and segid GTA2)
  2.4 0.40 0.40   4.4 0.40 0.40   7.9 0.20 0.20   9.9 0.20 0.20
assign (resid    9 and name H8   and segid GTA2)
       (resid    9 and name H2'  and segid GTA2)
 29.9 0.10 0.10  45.9 0.10 0.10  56.1 0.10 0.10  60.7 0.10 0.10
assign (resid    9 and name H8   and segid GTA2)
       (resid    9 and name H2'' and segid GTA2)
  8.0 0.20 0.20  12.2 0.10 0.10  14.5 0.10 0.10  21.7 0.10 0.10
assign (resid    9 and name H2'  and segid GTA2)
       (resid   10 and name H8   and segid GTA2)
 11.3 0.10 0.10  24.8 0.10 0.10  33.5 0.10 0.10  38.8 0.10 0.10
assign (resid    9 and name H2'' and segid GTA2)
       (resid   10 and name H8   and segid GTA2)
 29.9 0.10 0.10  42.9 0.10 0.10  51.0 0.10 0.10  56.6 0.10 0.10
assign (resid    9 and name H3'  and segid GTA2)
       (resid   10 and name H8   and segid GTA2)
  1.6 0.40 0.40   6.5 0.20 0.20   8.6 0.20 0.20  12.3 0.10 0.10
assign (resid    9 and name H2   and segid GTA2)
       (resid   10 and name H2   and segid GTA2)
 10.0 1.00 1.00   3.5 0.40 0.40   6.6 0.20 0.20   9.2 0.20 0.20
assign (resid    9 and name H8   and segid GTA2)
       (resid   10 and name H8   and segid GTA2)
 10.0 1.00 1.00   3.6 0.40 0.40   6.3 0.20 0.20   8.3 0.20 0.20
!residue A10
assign (resid   10 and name H3'  and segid GTA2)
       (resid   10 and name H2'  and segid GTA2)
 48.4 0.10 0.10  76.8 0.10 0.10  92.8 0.10 0.10  96.7 0.10 0.10
assign (resid   10 and name H3'  and segid GTA2)
       (resid   10 and name H2'' and segid GTA2)
 34.3 0.10 0.10  71.7 0.10 0.10  86.2 0.10 0.10  97.6 0.10 0.10
assign (resid   10 and name H1'  and segid GTA2)
       (resid   10 and name H3'  and segid GTA2)
  3.5 0.40 0.40   9.3 0.20 0.20  18.4 0.10 0.10  21.9 0.10 0.10
assign (resid   10 and name H8   and segid GTA2)
       (resid   10 and name H2'  and segid GTA2)
 26.3 0.10 0.10  35.6 0.10 0.10  45.9 0.10 0.10  46.0 0.10 0.10
assign (resid   10 and name H8   and segid GTA2)
       (resid   10 and name H2'' and segid GTA2)
 14.5 0.10 0.10  34.1 0.10 0.10  48.7 0.10 0.10  57.7 0.10 0.10
assign (resid   10 and name H8   and segid GTA2)
       (resid   10 and name H3'  and segid GTA2)
  2.1 0.40 0.40   6.5 0.20 0.20   8.6 0.20 0.20  14.0 0.10 0.10
assign (resid   10 and name H2'' and segid GTA2)
       (resid   11 and name H5#  and segid GTA2)
  2.0 1.00 1.00   8.2 0.20 0.20  14.6 0.10 0.10  16.8 0.10 0.10
assign (resid   10 and name H2'' and segid GTA2)
       (resid   11 and name H6   and segid GTA2)
 23.0 0.10 0.10  41.9 0.10 0.10  51.5 0.10 0.10  56.1 0.10 0.10
assign (resid   10 and name H4'  and segid GTA2)
       (resid   11 and name H6   and segid GTA2)
  0.6 0.40 4.00   1.8 0.40 0.40   4.7 0.40 0.40   6.2 0.20 0.20
assign (resid   10 and name H3'  and segid GTA2)
       (resid   11 and name H5#  and segid GTA2)
  1.4 0.40 0.40   3.1 0.40 0.40   7.4 0.20 0.20   8.1 0.20 0.20
assign (resid   10 and name H3'  and segid GTA2)
       (resid   11 and name H6   and segid GTA2)
  2.2 0.40 0.40   4.1 0.40 0.40   5.4 0.40 0.40  10.2 0.10 0.10
assign (resid   10 and name H1'  and segid GTA2)
       (resid   11 and name H6   and segid GTA2)
  0.2 0.40 4.00   3.2 0.40 0.40   5.4 0.20 0.20   6.3 0.20 0.20
assign (resid   10 and name H8   and segid GTA2)
       (resid   11 and name H6   and segid GTA2)
  0.8 0.40 4.00   1.7 0.40 0.40   2.7 0.40 0.40   3.7 0.40 0.40
assign (resid   10 and name H8   and segid GTA2)
       (resid   11 and name H5#  and segid GTA2)
 10.2 0.10 0.10  19.3 0.10 0.10  27.2 0.10 0.10  34.4 0.10 0.10
assign (resid   10 and name H8   and segid GTA2)
       (resid   18 and name H1'  and segid GTA3)
 20.0 1.00 1.00  20.0 1.00 1.00   2.7 0.40 0.40   3.1 0.40 0.40
assign (resid   10 and name H2   and segid GTA2)
       (resid   11 and name H1'  and segid GTA2)
 20.0 1.00 1.00  20.0 1.00 1.00   4.6 0.40 0.40  20.0 1.00 1.00
!residue T11
assign (resid   11 and name H3'  and segid GTA2)
       (resid   11 and name H2'  and segid GTA2)
 43.8 0.10 0.10  65.3 0.10 0.10  79.8 0.10 0.10  83.6 0.10 0.10
assign (resid   11 and name H1'  and segid GTA2)
       (resid   11 and name H3'  and segid GTA2)
  4.0 1.00 1.00   9.0 0.20 0.20  15.8 0.10 0.10  16.2 0.10 0.10
assign (resid   11 and name H6   and segid GTA2)
       (resid   11 and name H3'  and segid GTA2)
  3.7 0.40 0.40   9.0 0.20 0.20  14.4 0.10 0.10  20.9 0.10 0.10
assign (resid   11 and name H6   and segid GTA2)
       (resid   11 and name H4'  and segid GTA2)
  3.0 0.40 0.40   7.5 0.20 0.20  10.8 0.10 0.10  11.4 0.10 0.10
assign (resid   11 and name H6   and segid GTA2)
       (resid   11 and name H2'' and segid GTA2)
 12.9 0.10 0.10  35.4 0.10 0.10  49.6 0.10 0.10  56.9 0.10 0.10
assign (resid   11 and name H6   and segid GTA2)
       (resid   11 and name H1'  and segid GTA2)
  2.4 0.40 0.40  10.6 0.10 0.10  12.6 0.10 0.10  15.1 0.10 0.10
assign (resid   11 and name H5#  and segid GTA2)
       (resid   18 and name H1'  and segid GTA3)
 24.7 0.10 0.10  43.7 0.10 0.10  58.3 0.10 0.10  72.9 0.10 0.10
assign (resid   11 and name H5#  and segid GTA2)
       (resid   18 and name H2'  and segid GTA3)
 10.0 1.00 1.00   3.0 0.40 0.40   7.9 0.20 0.20   8.2 0.20 0.20
assign (resid   11 and name H5#  and segid GTA2)
       (resid   18 and name H2'' and segid GTA3)
  0.1 20.0 20.0   1.4 0.40 0.40   4.4 0.40 0.40   6.0 0.20 0.20
assign (resid   11 and name H5#  and segid GTA2)
       (resid   19 and name H6   and segid GTA3)
 10.0 1.00 1.00   5.9 0.40 0.40   5.4 0.40 0.40   7.9 0.20 0.20
assign (resid   11 and name H6   and segid GTA2)
       (resid   19 and name H1'  and segid GTA3)
 20.0 1.00 1.00  20.0 1.00 1.00   3.0 0.40 0.40   3.7 0.40 0.40
!residue A12
assign (resid   12 and name H4'  and segid GTA2)
       (resid   12 and name H2'' and segid GTA2)
  1.2 1.00 1.00   3.6 0.40 0.40   5.3 0.20 0.20   5.5 0.20 0.20
assign (resid   12 and name H4'  and segid GTA2)
       (resid   12 and name H2'  and segid GTA2)
  1.2 1.00 1.00   3.9 0.40 0.40   7.3 0.20 0.20   9.3 0.20 0.20
assign (resid   12 and name H1'  and segid GTA2)
       (resid   12 and name H2'' and segid GTA2)
 30.7 0.10 0.10  62.0 0.10 0.10  72.9 0.10 0.10  72.9 0.10 0.10
assign (resid   12 and name H1'  and segid GTA2)
       (resid   12 and name H4'  and segid GTA2)
 14.3 0.10 0.10  22.7 0.10 0.10  31.5 0.10 0.10  35.5 0.10 0.10
assign (resid   12 and name H2   and segid GTA2)
       (resid   12 and name H1'  and segid GTA2)
  0.6 0.40 4.00   1.0 0.40 4.00   2.4 0.40 0.40   2.5 0.40 0.40
assign (resid   12 and name H8   and segid GTA2)
       (resid   12 and name H2'' and segid GTA2)
  5.5 0.20 0.20   9.5 0.20 0.20  12.0 0.10 0.10  13.1 0.10 0.10
assign (resid   12 and name H8   and segid GTA2)
       (resid   12 and name H1'  and segid GTA2)
  1.7 0.40 0.40  10.1 0.10 0.10  16.3 0.20 0.20  16.3 0.20 0.20
assign (resid   12 and name H2'  and segid GTA2)
       (resid   13 and name H8   and segid GTA2)
 38.5 0.10 0.10  57.2 0.10 0.10  71.1 0.10 0.10  79.3 0.10 0.10
assign (resid   12 and name H2'' and segid GTA2)
       (resid   13 and name H8   and segid GTA2)
 15.4 0.10 0.10  33.6 0.10 0.10  41.9 0.10 0.10  51.5 0.10 0.10
assign (resid   12 and name H3'  and segid GTA2)
       (resid   13 and name H8   and segid GTA2)
  3.9 0.40 0.40   7.2 0.20 0.20   8.8 0.20 0.20  11.7 0.10 0.10
assign (resid   12 and name H1'  and segid GTA2)
       (resid   13 and name H8   and segid GTA2)
  1.3 0.40 0.40   5.2 0.20 0.20  10.4 0.10 0.10  12.7 0.10 0.10
assign (resid   12 and name H2   and segid GTA2)
       (resid   13 and name H1'  and segid GTA2)
  0.6 0.40 4.00   2.2 0.40 0.40   4.7 0.40 0.40   5.1 0.20 0.20
!residue G13
assign (resid   13 and name H3'  and segid GTA2)
       (resid   13 and name H2'' and segid GTA2)
 26.9 0.10 0.10  60.4 0.10 0.10  75.5 0.10 0.10  86.0 0.10 0.10
assign (resid   13 and name H1'  and segid GTA2)
       (resid   13 and name H4'  and segid GTA2)
 17.3 0.10 0.10  34.5 0.10 0.10  41.8 0.10 0.10  41.6 0.10 0.10
assign (resid   13 and name H1'  and segid GTA2)
       (resid   13 and name H2'' and segid GTA2)
 25.4 0.10 0.10  65.8 0.10 0.10  78.7 0.10 0.10  82.9 0.10 0.10
assign (resid   13 and name H1'  and segid GTA2)
       (resid   13 and name H3'  and segid GTA2)
  3.9 0.40 0.40  10.0 0.10 0.10  12.5 0.10 0.10  15.6 0.10 0.10
assign (resid   13 and name H8   and segid GTA2)
       (resid   13 and name H3'  and segid GTA2)
  3.3 0.40 0.40   7.3 0.20 0.20  10.8 0.10 0.10  16.3 0.10 0.10
assign (resid   13 and name H8   and segid GTA2)
       (resid   13 and name H4'  and segid GTA2)
  1.4 0.40 0.40   3.4 0.40 0.40   6.4 0.20 0.20   7.8 0.20 0.20
assign (resid   13 and name H8   and segid GTA2)
       (resid   13 and name H2'  and segid GTA2)
 35.5 0.10 0.10  56.1 0.10 0.10  69.7 0.10 0.10  74.5 0.10 0.10
assign (resid   13 and name H8   and segid GTA2)
       (resid   13 and name H2'' and segid GTA2)
  8.9 0.20 0.20  23.1 0.10 0.10  31.8 0.10 0.10  38.7 0.10 0.10
assign (resid   13 and name H8   and segid GTA2)
       (resid   13 and name H1'  and segid GTA2)
  3.8 0.40 0.40   5.5 0.20 0.20   8.2 0.20 0.20  12.2 0.10 0.10
assign (resid   13 and name H3'  and segid GTA2)
       (resid   14 and name H8   and segid GTA2)
  5.3 0.20 0.20   9.1 0.20 0.20  12.7 0.10 0.10  14.0 0.10 0.10
assign (resid   13 and name H1'  and segid GTA2)
       (resid   14 and name H8   and segid GTA2)
  3.2 0.40 0.40   9.8 0.20 0.20  11.8 0.10 0.10  15.9 0.10 0.10
assign (resid   13 and name H8   and segid GTA2)
       (resid   21 and name H1'  and segid GTA3)
  0.7 0.40 4.00   2.5 0.40 0.40   4.6 0.40 0.40   6.5 0.20 0.20
!residue G14
assign (resid   14 and name H3'  and segid GTA2)
       (resid   14 and name H2'' and segid GTA2)
 24.4 0.10 0.10  51.8 0.10 0.10  66.2 0.10 0.10  70.5 0.10 0.10
assign (resid   14 and name H1'  and segid GTA2)
       (resid   14 and name H3'  and segid GTA2)
  5.2 1.00 1.00  11.4 0.10 0.10  17.3 0.10 0.10  23.2 0.10 0.10
assign (resid   14 and name H1'  and segid GTA2)
       (resid   14 and name H2'  and segid GTA2)
 22.6 0.10 0.10  53.3 0.10 0.10  68.0 0.10 0.10  83.5 0.10 0.10
assign (resid   14 and name H8   and segid GTA2)
       (resid   14 and name H3'  and segid GTA2)
  9.6 1.00 0.20  13.8 0.50 0.10  20.4 0.50 0.10  26.5 0.50 0.10
!residue C15
assign (resid   15 and name H1'  and segid GTA3)
       (resid   15 and name H2'' and segid GTA3)
 43.4 0.10 0.10 101.0 0.10 0.10 119.0 0.10 0.10 127.0 0.10 0.10
assign (resid   15 and name H6   and segid GTA3)
       (resid   15 and name H4'  and segid GTA3)
 10.0 1.00 1.00   4.7 0.40 0.40   6.6 0.20 0.20  10.6 0.10 0.10
assign (resid   15 and name H6   and segid GTA3)
       (resid   15 and name H2'' and segid GTA3)
  7.3 0.20 0.20  17.3 0.10 0.10  30.2 0.10 0.10  35.5 0.10 0.10
assign (resid   15 and name H6   and segid GTA3)
       (resid   15 and name H1'  and segid GTA3)
  3.5 0.40 0.40   5.9 0.20 0.20  10.7 0.10 0.10  11.9 0.10 0.10
assign (resid   15 and name H6   and segid GTA3)
       (resid   15 and name H2'  and segid GTA3)
 41.0 0.10 0.10  59.5 0.10 0.10  83.3 0.10 0.10  92.0 0.10 0.10
assign (resid   15 and name H6   and segid GTA3)
       (resid   15 and name H3'  and segid GTA3)
  5.5 0.20 0.20   8.9 0.20 0.20  13.4 0.10 0.10  14.4 0.10 0.10
assign (resid   15 and name H2'' and segid GTA3)
       (resid   16 and name H5#  and segid GTA3)
  5.6 0.20 0.20   9.3 0.20 0.20  20.6 0.10 0.10  27.7 0.10 0.10
assign (resid   15 and name H2'' and segid GTA3)
       (resid   16 and name H6   and segid GTA3)
 16.2 0.10 0.10  29.4 0.10 0.10  42.0 0.10 0.10  46.2 0.10 0.10
assign (resid   15 and name H3'  and segid GTA3)
       (resid   16 and name H6   and segid GTA3)
  2.0 0.40 0.40   4.1 0.40 0.40   5.0 0.40 0.40   7.0 0.20 0.20
assign (resid   15 and name H1'  and segid GTA3)
       (resid   16 and name H6   and segid GTA3)
  4.1 0.40 0.40   6.6 0.20 0.20  11.3 0.10 0.10  12.0 0.10 0.10
assign (resid   15 and name H6   and segid GTA3)
       (resid   16 and name H5#  and segid GTA3)
  8.0 0.10 0.10  17.2 0.10 0.10  23.8 0.10 0.10  33.8 0.10 0.10
!residue T16
assign (resid   16 and name H3'  and segid GTA3)
       (resid   16 and name H2'  and segid GTA3)
 56.5 0.10 0.10  95.2 0.10 0.10 116.0 0.10 0.10 120.0 0.10 0.10
assign (resid   16 and name H1'  and segid GTA3)
       (resid   16 and name H3'  and segid GTA3)
  4.3 1.00 1.00  11.0 0.10 0.10  13.8 0.10 0.10  23.1 0.10 0.10
assign (resid   16 and name H1'  and segid GTA3)
       (resid   16 and name H2'' and segid GTA3)
 56.8 0.10 0.10  87.1 0.10 0.10 114.0 0.10 0.10 128.0 0.10 0.10
assign (resid   16 and name H1'  and segid GTA3)
       (resid   16 and name H2'  and segid GTA3)
 15.5 0.10 0.10  40.4 0.10 0.10  52.0 0.10 0.10  71.0 0.10 0.10
assign (resid   16 and name H6   and segid GTA3)
       (resid   16 and name H4'  and segid GTA3)
  2.9 0.40 0.40   4.8 0.40 0.40   9.6 0.20 0.20  11.5 0.10 0.10
assign (resid   16 and name H6   and segid GTA3)
       (resid   16 and name H1'  and segid GTA3)
  1.1 0.40 0.40   7.7 0.20 0.20  13.7 0.10 0.10  15.1 0.10 0.10
assign (resid   16 and name H6   and segid GTA3)
       (resid   16 and name H2'  and segid GTA3)
 63.2 0.10 0.10  96.4 0.10 0.10 109.0 0.10 0.10 117.0 0.10 0.10
assign (resid   16 and name H2'' and segid GTA3)
       (resid   17 and name H5#  and segid GTA3)
  7.9 0.20 0.20  17.5 0.10 0.10  30.1 0.10 0.10  35.6 0.10 0.10
assign (resid   16 and name H2'  and segid GTA3)
       (resid   17 and name H5#  and segid GTA3)
 10.6 0.10 0.10  14.5 0.10 0.10  30.5 0.10 0.10  33.6 0.10 0.10
assign (resid   16 and name H2'  and segid GTA3)
       (resid   17 and name H6   and segid GTA3)
  6.5 0.20 0.20  14.3 0.10 0.10  18.0 0.10 0.10  19.3 0.10 0.10
assign (resid   16 and name H2'' and segid GTA3)
       (resid   17 and name H6   and segid GTA3)
 17.2 0.10 0.10  31.5 0.10 0.10  38.3 0.10 0.10  40.9 0.10 0.10
assign (resid   16 and name H3'  and segid GTA3)
       (resid   17 and name H5#  and segid GTA3)
  5.3 0.20 0.20  10.6 0.10 0.10  11.0 0.10 0.10  16.5 0.10 0.10
assign (resid   16 and name H3'  and segid GTA3)
       (resid   17 and name H6   and segid GTA3)
  0.8 0.40 4.00   3.2 0.40 0.40   2.6 0.40 0.40   6.8 0.20 0.20
assign (resid   16 and name H1'  and segid GTA3)
       (resid   17 and name H5#  and segid GTA3)
  1.3 0.40 0.40   4.9 0.40 0.40   7.4 0.20 0.20  10.8 0.10 0.10
assign (resid   16 and name H1'  and segid GTA3)
       (resid   17 and name H6   and segid GTA3)
  0.7 0.40 4.00   4.2 0.40 0.40   5.3 0.20 0.20   6.2 0.20 0.20
assign (resid   16 and name H6   and segid GTA3)
       (resid   17 and name H6   and segid GTA3)
 10.0 1.00 1.00   0.3 0.40 4.00   2.3 0.40 0.40   3.3 0.40 0.40
assign (resid   16 and name H6   and segid GTA3)
       (resid   17 and name H5#  and segid GTA3)
  8.8 0.20 0.20  20.0 0.10 0.10  27.9 0.10 0.10  34.7 0.10 0.10
!residue T17
assign (resid   17 and name H3'  and segid GTA3)
       (resid   17 and name H5#  and segid GTA3)
  4.0 0.40 0.40   7.6 0.20 0.20  11.5 0.10 0.10  11.6 0.10 0.10
assign (resid   17 and name H3'  and segid GTA3)
       (resid   17 and name H2'  and segid GTA3)
 39.4 0.10 0.10  55.9 0.10 0.10  65.6 0.10 0.10  69.1 0.10 0.10
assign (resid   17 and name H1'  and segid GTA3)
       (resid   17 and name H2'' and segid GTA3)
 46.5 0.10 0.10  72.6 0.10 0.10  89.8 0.10 0.10 107.0 0.10 0.10
assign (resid   17 and name H1'  and segid GTA3)
       (resid   17 and name H2'  and segid GTA3)
  8.2 0.20 0.20  23.9 0.10 0.10  31.8 0.10 0.10  37.7 0.10 0.10
assign (resid   17 and name H6   and segid GTA3)
       (resid   17 and name H1'  and segid GTA3)
  4.9 0.40 0.40   9.9 0.20 0.20  16.3 0.10 0.10  23.3 0.10 0.10
assign (resid   17 and name H6   and segid GTA3)
       (resid   17 and name H2'  and segid GTA3)
 59.2 0.10 0.10  97.9 0.10 0.10 120.0 0.10 0.10 121.0 0.10 0.10
assign (resid   17 and name H6   and segid GTA3)
       (resid   17 and name H2'' and segid GTA3)
 12.3 0.10 0.10  30.7 0.10 0.10  45.5 0.10 0.10  54.5 0.10 0.10
assign (resid   17 and name H6   and segid GTA3)
       (resid   17 and name H1'  and segid GTA3)
  1.5 0.40 0.40   8.3 0.20 0.20   9.9 0.20 0.20  12.2 0.10 0.10
assign (resid   17 and name H6   and segid GTA3)
       (resid   17 and name H4'  and segid GTA3)
  1.4 0.40 0.40   3.8 0.40 0.40   3.8 0.40 0.40   7.3 0.20 0.20
assign (resid   17 and name H2'  and segid GTA3)
       (resid   18 and name H8   and segid GTA3)
  1.2 0.40 0.40   5.0 0.20 0.20   9.4 0.20 0.20  10.7 0.10 0.10
assign (resid   17 and name H2'' and segid GTA3)
       (resid   18 and name H8   and segid GTA3)
 14.0 0.10 0.10  19.7 0.10 0.10  27.8 0.10 0.10  31.2 0.10 0.10
assign (resid   17 and name H3'  and segid GTA3)
       (resid   18 and name H8   and segid GTA3)
  1.2 0.40 0.40   2.2 0.40 0.40   3.1 0.40 0.40   5.4 0.20 0.20
assign (resid   17 and name H1'  and segid GTA3)
       (resid   18 and name H8   and segid GTA3)
 10.0 1.00 1.00   7.9 0.20 0.20  10.7 0.10 0.10  12.4 0.10 0.10
assign (resid   17 and name H6   and segid GTA3)
       (resid   18 and name H8   and segid GTA3)
 10.0 1.00 1.00  10.0 1.00 1.00   2.0 0.40 0.40   2.3 0.40 0.40
!residue G18
assign (resid   18 and name H3'  and segid GTA3)
       (resid   18 and name H5'' and segid GTA3)
 21.9 0.10 0.10  28.1 0.10 0.10  37.1 0.10 0.10  37.4 0.10 0.10
assign (resid   18 and name H3'  and segid GTA3)
       (resid   18 and name H5'  and segid GTA3)
  3.7 0.40 0.40   6.9 0.20 0.20  10.8 0.10 0.10  16.9 0.10 0.10
assign (resid   18 and name H3'  and segid GTA3)
       (resid   18 and name H4'  and segid GTA3)
 24.4 0.10 0.10  36.4 0.10 0.10  39.1 0.10 0.10  43.4 0.10 0.10
assign (resid   18 and name H3'  and segid GTA3)
       (resid   18 and name H2'  and segid GTA3)
 25.4 0.10 0.10  43.4 0.10 0.10  47.2 0.10 0.10  48.1 0.10 0.10
assign (resid   18 and name H3'  and segid GTA3)
       (resid   18 and name H2'' and segid GTA3)
 17.4 0.10 0.10  25.7 0.20 0.10  24.7 0.10 0.20  33.1 0.10 0.10
assign (resid   18 and name H1'  and segid GTA3)
       (resid   18 and name H4'  and segid GTA3)
  8.4 0.20 0.20  18.9 0.10 0.10  21.1 0.10 0.10  21.1 0.10 0.10
assign (resid   18 and name H1'  and segid GTA3)
       (resid   18 and name H2'' and segid GTA3)
 37.2 0.10 0.10  65.8 0.10 0.10  66.2 0.10 0.10  78.9 0.10 0.10
assign (resid   18 and name H1'  and segid GTA3)
       (resid   18 and name H3'  and segid GTA3)
 10.0 1.00 1.00   3.7 0.40 0.40   7.4 0.20 0.20  10.5 0.10 0.10
assign (resid   18 and name H1'  and segid GTA3)
       (resid   18 and name H2'  and segid GTA3)
 22.6 0.10 0.10  48.5 0.10 0.10  61.9 0.10 0.10  75.3 0.10 0.10
assign (resid   18 and name H8   and segid GTA3)
       (resid   18 and name H4'  and segid GTA3)
  1.5 0.40 0.40   5.5 0.20 0.20   8.2 0.20 0.20  14.5 0.10 0.10
assign (resid   18 and name H8   and segid GTA3)
       (resid   18 and name H1'  and segid GTA3)
  1.8 0.40 0.40   4.2 0.40 0.40   6.5 0.20 0.20   8.2 0.20 0.20
assign (resid   18 and name H8   and segid GTA3)
       (resid   18 and name H3'  and segid GTA3)
 67.1 0.10 0.10 109.0 0.10 0.10 132.0 0.10 0.10 150.0 0.10 0.10
assign (resid   18 and name H8   and segid GTA3)
       (resid   18 and name H2'  and segid GTA3)
 14.2 0.10 0.10  21.1 0.10 0.10  31.7 0.10 0.10  37.0 0.10 0.10
assign (resid   18 and name H8   and segid GTA3)
       (resid   18 and name H2'' and segid GTA3)
  3.6 0.40 0.40   8.3 0.20 0.20  15.9 0.10 0.10  15.8 0.10 0.10
assign (resid   18 and name H2'  and segid GTA3)
       (resid   19 and name H5#  and segid GTA3)
 14.1 0.10 0.10  24.3 0.10 0.10  31.0 0.10 0.10  38.5 0.10 0.10
assign (resid   18 and name H2'' and segid GTA3)
       (resid   19 and name H5#  and segid GTA3)
  2.0 0.40 0.40   5.0 0.20 0.20   5.0 0.20 0.20   6.3 0.20 0.20
assign (resid   18 and name H2'' and segid GTA3)
       (resid   19 and name H6   and segid GTA3)
  9.6 0.20 0.20  23.2 0.10 0.10  24.7 0.10 0.10  26.3 0.10 0.10
assign (resid   18 and name H1'  and segid GTA3)
       (resid   19 and name H5#  and segid GTA3)
  5.4 0.20 0.20  10.6 0.10 0.10  15.3 0.10 0.10  19.4 0.10 0.10
assign (resid   18 and name H8   and segid GTA3)
       (resid   19 and name H5#  and segid GTA3)
  1.4 0.40 0.40   4.9 0.40 0.40   6.6 0.20 0.20   9.0 0.20 0.20
assign (resid   18 and name H8   and segid GTA3)
       (resid   19 and name H6   and segid GTA3)
  0.6 0.40 4.00   1.3 0.40 0.40   2.2 0.40 0.40   3.6 0.40 0.40
!residue T19
assign (resid   19 and name H3'  and segid GTA3)
       (resid   19 and name H2'  and segid GTA3)
 56.4 0.10 0.10  90.7 0.10 0.10 105.0 0.10 0.10 116.0 0.10 0.10
assign (resid   19 and name H1'  and segid GTA3)
       (resid   19 and name H3'  and segid GTA3)
  5.0 1.00 1.00   7.6 0.20 0.20  12.5 0.10 0.10  19.7 0.10 0.10
assign (resid   19 and name H1'  and segid GTA3)
       (resid   19 and name H2'' and segid GTA3)
 42.2 0.10 0.10  76.5 0.10 0.10  92.4 0.10 0.10 104.0 0.10 0.10
assign (resid   19 and name H1'  and segid GTA3)
       (resid   19 and name H2'  and segid GTA3)
 19.3 0.10 0.10  38.2 0.10 0.10  52.3 0.10 0.10  75.2 0.10 0.10
assign (resid   19 and name H6   and segid GTA3)
       (resid   19 and name H1'  and segid GTA3)
  2.1 0.40 0.40   6.1 0.20 0.20  10.2 0.10 0.10  12.2 0.10 0.10
assign (resid   19 and name H6   and segid GTA3)
       (resid   20 and name H5   and segid GTA3)
  1.5 0.40 0.40   3.8 0.20 0.20   5.5 0.20 0.20   9.7 0.20 0.20
assign (resid   19 and name H5#  and segid GTA3)
       (resid   20 and name H5   and segid GTA3)
  3.7 0.40 0.40   7.8 0.20 0.20  12.4 0.10 0.10  15.8 0.10 0.10
assign (resid   19 and name H2'' and segid GTA3)
       (resid   20 and name H5   and segid GTA3)
 13.2 0.10 0.10  25.3 0.10 0.10  30.7 0.10 0.10  37.2 0.10 0.10
assign (resid   19 and name H3'  and segid GTA3)
       (resid   20 and name H6   and segid GTA3)
  2.4 0.40 0.40   4.3 0.40 0.40   8.8 0.20 0.20   9.2 0.20 0.20
assign (resid   19 and name H1'  and segid GTA3)
       (resid   20 and name H6   and segid GTA3)
  4.2 0.40 0.40  14.8 0.10 0.10  21.8 0.10 0.10  23.5 0.10 0.10
!residue C20
assign (resid   20 and name H1'  and segid GTA3)
       (resid   20 and name H2'  and segid GTA3)
 15.9 0.10 0.10  32.5 0.10 0.10  42.1 0.10 0.10  50.1 0.10 0.10
assign (resid   20 and name H6   and segid GTA3)
       (resid   20 and name H3'  and segid GTA3)
  7.8 1.00 1.00   9.8 0.20 0.20  18.5 0.10 0.10  24.6 0.10 0.10
assign (resid   20 and name H6   and segid GTA3)
       (resid   20 and name H2'  and segid GTA3)
 31.3 0.10 0.10  47.7 0.10 0.10  58.5 0.10 0.10  66.3 0.10 0.10
assign (resid   20 and name H2'  and segid GTA3)
       (resid   21 and name H5   and segid GTA3)
 13.9 0.10 0.10  23.5 0.10 0.10  28.2 0.10 0.10  32.9 0.10 0.10
assign (resid   20 and name H2'  and segid GTA3)
       (resid   21 and name H6   and segid GTA3)
 22.6 0.10 0.10  35.9 0.10 0.10  48.9 0.10 0.10  52.6 0.10 0.10
assign (resid   20 and name H2'' and segid GTA3)
       (resid   21 and name H6   and segid GTA3)
 20.7 0.10 0.10  30.2 0.10 0.10  43.6 0.10 0.10  47.8 0.10 0.10
assign (resid   20 and name H3'  and segid GTA3)
       (resid   21 and name H6   and segid GTA3)
  5.0 1.00 1.00   5.2 0.20 0.20   9.1 0.20 0.20  13.0 0.10 0.10
!residue C21
assign (resid   21 and name H3'  and segid GTA3)
       (resid   21 and name H2'  and segid GTA3)
 36.4 0.10 0.10  47.3 0.10 0.10  70.2 0.10 0.10  79.8 0.10 0.10
assign (resid   21 and name H3'  and segid GTA3)
       (resid   21 and name H2'' and segid GTA3)
 15.7 0.10 0.10  32.5 0.10 0.10  36.9 0.10 0.10  41.7 0.10 0.10
assign (resid   21 and name H1'  and segid GTA3)
       (resid   21 and name H2'  and segid GTA3)
 16.9 0.10 0.10  30.6 0.10 0.10  43.7 0.10 0.10  57.3 0.10 0.10
assign (resid   21 and name H1'  and segid GTA3)
       (resid   21 and name H2'' and segid GTA3)
 54.2 0.10 0.10  77.2 0.10 0.10  96.8 0.10 0.10 125.0 0.10 0.10
assign (resid   21 and name H1'  and segid GTA3)
       (resid   21 and name H3'  and segid GTA3)
  2.7 0.40 0.40   6.8 0.20 0.20   9.6 0.20 0.20  10.1 0.10 0.10
assign (resid   21 and name H6   and segid GTA3)
       (resid   21 and name H1'  and segid GTA3)
  2.5 0.40 0.40   4.2 0.40 0.40   6.7 0.20 0.20   9.4 0.20 0.20
assign (resid   21 and name H6   and segid GTA3)
       (resid   21 and name H4'  and segid GTA3)
  9.1 0.20 0.20  12.9 0.10 0.10  20.0 0.10 0.10  27.3 0.10 0.10
assign (resid   21 and name H6   and segid GTA3)
       (resid   21 and name H2'' and segid GTA3)
  8.6 0.20 0.20  15.7 0.10 0.10  24.7 0.10 0.10  31.4 0.10 0.10
assign (resid   21 and name H6   and segid GTA3)
       (resid   21 and name H3'  and segid GTA3)
 11.1 0.10 0.10  15.9 0.10 0.10  24.4 0.10 0.10  30.3 0.10 0.10
assign (resid   21 and name H6   and segid GTA3)
       (resid   21 and name H2'  and segid GTA3)
 43.6 0.10 0.10  69.3 0.10 0.10  86.9 0.10 0.10  99.1 0.10 0.10
assign((resid   1 and name H2'  and segid GTA1) or    	
       (resid   2 and name H2'  and segid GTA1))                          
       (resid   2 and name H6   and segid GTA1)
 55.4 0.20 0.20  82.7 0.20 0.20 103.0 0.24 0.20 111.0 0.20 0.20
assign((resid   1 and name H6   and segid GTA1) or    	
       (resid  16 and name H6   and segid GTA3))                          
      ((resid   1 and name H2'' and segid GTA1) or    
       (resid  16 and name H2'' and segid GTA3))                          
 59.9 0.20 0.20 110.0 0.20 0.20 165.0 0.20 0.20 192.0 0.20 0.20
assign((resid   1 and name H6   and segid GTA1) or    	
       (resid  16 and name H6   and segid GTA3))                          
      ((resid   1 and name H2'  and segid GTA1) or    
       (resid  15 and name H2'  and segid GTA3))                          
 95.2 0.20 0.20 129.0 0.20 0.20 155.0 0.20 0.20 168.0 0.20 0.20
assign((resid   2 and name H1'  and segid GTA1) or    
       (resid   9 and name H1'  and segid GTA2) or                        
       (resid  10 and name H1'  and segid GTA2))
      ((resid   2 and name H2'' and segid GTA1) or    
       (resid   9 and name H2'  and segid GTA2) or                        
       (resid  10 and name H2'' and segid GTA2))
105.0 0.20 0.20 182.0 0.20 0.20 221.0 0.20 0.20 242.0 0.20 0.20
assign (resid   2 and name H5   and segid GTA1) 
      ((resid   2 and name H2'  and segid GTA1) or    
       (resid   1 and name H2'  and segid GTA1))
 12.9 0.30 0.10  24.5 0.30 0.10  25.9 0.30 0.10  33.8 0.30 0.10
assign((resid   3 and name H3'  and segid GTA1) or    
       (resid   4 and name H3'  and segid GTA1))                          
      ((resid   3 and name H2'  and segid GTA1) or    
       (resid   4 and name H2'  and segid GTA1))                          
 66.7 0.30 0.30 118.0 0.30 0.30 143.0 0.30 0.30 156.0 0.30 0.30
assign((resid   3 and name H3'  and segid GTA1) or    
       (resid   4 and name H3'  and segid GTA1))                          
      ((resid   3 and name H2'' and segid GTA1) or    
       (resid   4 and name H2'' and segid GTA1))                          
 43.5 0.20 0.20  72.1 0.20 0.20 108.0 0.20 0.20 138.0 0.20 0.20
assign (resid   4 and name H8   and segid GTA1) 	
      ((resid   3 and name H2'  and segid GTA1) or    
       (resid   4 and name H2'  and segid GTA1))                          
 33.8 0.10 0.10  50.9 0.10 0.10  71.9 0.10 0.10  88.7 0.10 0.10
assign (resid   4 and name H8   and segid GTA1) 	
      ((resid   3 and name H2'' and segid GTA1) or    
       (resid   4 and name H2'' and segid GTA1))                          
 25.2 0.10 0.10  41.2 0.10 0.10  64.0 0.10 0.10  77.4 0.10 0.10
assign (resid   4 and name H8   and segid GTA1) 
      ((resid   3 and name H3'  and segid GTA1) or    
       (resid   4 and name H3'  and segid GTA1))                          
  6.1 0.20 0.20   9.0 0.20 0.20  14.7 0.10 0.10  22.4 0.10 0.10
assign (resid   6 and name H6   and segid GTA1) 	
      ((resid   6 and name H2'  and segid GTA1) or    
       (resid   5 and name H2'  and segid GTA1))                          
 98.8 0.40 0.20 150.0 0.40 0.20 175.0 0.40 0.20 162.0 0.40 0.20
assign (resid   6 and name H6   and segid GTA1) 	
      ((resid   6 and name H2'' and segid GTA1) or    
       (resid   5 and name H2'' and segid GTA1))                          
 60.3 0.20 0.20  94.3 0.20 0.20 118.0 0.20 0.20 144.0 0.20 0.20
assign (resid   7 and name H5   and segid GTA1)
      ((resid   6 and name H2'  and segid GTA1) or    
       (resid   7 and name H2'  and segid GTA1))                          
 11.6 0.40 0.10  23.2 0.30 0.10  28.1 0.20 0.10  35.2 0.10 0.10
assign((resid   9 and name H8   and segid GTA2) or
       (resid  10 and name H2   and segid GTA2))
      ((resid   6 and name H1'  and segid GTA1) or
       (resid   9 and name H1'  and segid GTA2) or
       (resid  10 and name H1'  and segid GTA2))
  2.4 0.40 0.40   9.4 0.20 0.20  15.0 0.10 0.10  17.6 0.10 0.10
assign (resid  10 and name H8   and segid GTA2)
      ((resid   9 and name H1'  and segid GTA2) or
       (resid  10 and name H1'  and segid GTA2))
  3.6 0.40 0.40  10.7 0.10 0.10  16.1 0.10 0.10  20.6 0.10 0.10
assign (resid  10 and name H8   and segid GTA2)
      ((resid   9 and name H4'  and segid GTA2) or
       (resid  10 and name H4'  and segid GTA2))
  2.4 0.40 0.40   3.9 0.40 0.40   6.4 0.30 0.30   9.7 0.30 0.30
assign (resid  11 and name H6   and segid GTA2)		
      ((resid  11 and name H2'  and segid GTA2) or
       (resid  10 and name H2'  and segid GTA2))
 70.0 0.10 0.10  94.9 0.10 0.10 107.0 0.10 0.10 114.0 0.10 0.10
assign (resid  11 and name H5#  and segid GTA2)
      ((resid  11 and name H2'  and segid GTA2) or
       (resid  10 and name H2'  and segid GTA2))
 11.6 0.40 0.40  14.4 0.40 0.40  23.1 0.30 0.30  26.5 0.30 0.30
assign((resid  11 and name H3'  and segid GTA2) or    
       (resid  19 and name H3'  and segid GTA3))                          
      ((resid  11 and name H2'' and segid GTA2) or    
       (resid  19 and name H2'' and segid GTA3))                          
 49.8 0.30 0.30  92.4 0.30 0.30 123.0 0.30 0.30 139.0 0.30 0.30
assign((resid  11 and name H1'  and segid GTA2) or    
       (resid  14 and name H1'  and segid GTA2) or    
       (resid  20 and name H1'  and segid GTA3))                          
      ((resid  11 and name H2'' and segid GTA2) or    
       (resid  14 and name H2'' and segid GTA2) or    
       (resid  20 and name H2'' and segid GTA3))                          
109.0 0.20 0.20 211.0 0.20 0.20 249.0 0.20 0.20 271.0 0.20 0.20
assign((resid  12 and name H8   and segid GTA2) or    
       (resid  19 and name H6   and segid GTA3))                          
      ((resid  11 and name H3'  and segid GTA2) or    
       (resid  19 and name H3'  and segid GTA3))                          
  7.8 0.30 0.30  12.9 0.20 0.20  19.4 0.20 0.20  27.5 0.20 0.20
assign((resid  12 and name H8   and segid GTA2) or   	 
       (resid  14 and name H8   and segid GTA2) or    
       (resid  19 and name H6   and segid GTA3))                          
      ((resid  11 and name H2'' and segid GTA2) or    
       (resid  13 and name H2'' and segid GTA2) or    
       (resid  14 and name H2'' and segid GTA2) or    
       (resid  19 and name H2'' and segid GTA3))                          
 79.9 0.20 0.20 164.0 0.20 0.20 211.0 0.20 0.20 245.0 0.20 0.20
assign (resid  20 and name H6   and segid GTA3)		
      ((resid  19 and name H2'' and segid GTA3) or
       (resid  20 and name H2'' and segid GTA3))
 26.4 0.20 0.20  39.0 0.20 0.20  53.7 0.20 0.20  61.4 0.20 0.20
REMARK
REMARK     TABLE 7
REMARK     DELTA-TORSION ANGLE RESTRAINTS BASED ON OBSERVED
REMARK     THROUGH-BOND COUPLINGS
REMARK
assign (resid  1 and name  O3' and segid GTA1 )
       (resid  1 and name  C3' and segid GTA1 )
       (resid  1 and name  C4' and segid GTA1 )
       (resid  1 and name  C5' and segid GTA1 )  50.0  135.0  35.0  2
assign (resid  3 and name  O3' and segid GTA1 )
       (resid  3 and name  C3' and segid GTA1 )
       (resid  3 and name  C4' and segid GTA1 )
       (resid  3 and name  C5' and segid GTA1 )  50.0  135.0  35.0  2
assign (resid  4 and name  O3' and segid GTA1 )
       (resid  4 and name  C3' and segid GTA1 )
       (resid  4 and name  C4' and segid GTA1 )
       (resid  4 and name  C5' and segid GTA1 )  50.0  135.0  35.0  2
assign (resid  5 and name  O3' and segid GTA1 )
       (resid  5 and name  C3' and segid GTA1 )
       (resid  5 and name  C4' and segid GTA1 )
       (resid  5 and name  C5' and segid GTA1 )  50.0  135.0  35.0  2
assign (resid  8 and name  O3' and segid GTA2 )
       (resid  8 and name  C3' and segid GTA2 )
       (resid  8 and name  C4' and segid GTA2 )
       (resid  8 and name  C5' and segid GTA2 )  50.0  135.0  35.0  2
assign (resid  9 and name  O3' and segid GTA2 )
       (resid  9 and name  C3' and segid GTA2 )
       (resid  9 and name  C4' and segid GTA2 )
       (resid  9 and name  C5' and segid GTA2 )  50.0  135.0  35.0  2
assign (resid 12 and name  O3' and segid GTA2 )
       (resid 12 and name  C3' and segid GTA2 )
       (resid 12 and name  C4' and segid GTA2 )
       (resid 12 and name  C5' and segid GTA2 )  50.0  135.0  35.0  2
assign (resid 13 and name  O3' and segid GTA2 )
       (resid 13 and name  C3' and segid GTA2 )
       (resid 13 and name  C4' and segid GTA2 )
       (resid 13 and name  C5' and segid GTA2 )  50.0  135.0  35.0  2
assign (resid 16 and name  O3' and segid GTA3 )
       (resid 16 and name  C3' and segid GTA3 )
       (resid 16 and name  C4' and segid GTA3 )
       (resid 16 and name  C5' and segid GTA3 )  50.0  135.0  35.0  2
assign (resid 17 and name  O3' and segid GTA3 )
       (resid 17 and name  C3' and segid GTA3 )
       (resid 17 and name  C4' and segid GTA3 )
       (resid 17 and name  C5' and segid GTA3 )  50.0  135.0  35.0  2
assign (resid 18 and name  O3' and segid GTA3 )
       (resid 18 and name  C3' and segid GTA3 )
       (resid 18 and name  C4' and segid GTA3 )
       (resid 18 and name  C5' and segid GTA3 )  50.0   90.0  20.0  2
assign (resid 19 and name  O3' and segid GTA3 )
       (resid 19 and name  C3' and segid GTA3 )
       (resid 19 and name  C4' and segid GTA3 )
       (resid 19 and name  C5' and segid GTA3 )  50.0  135.0  35.0  2
assign (resid 21 and name  O3' and segid GTA3 )
       (resid 21 and name  C3' and segid GTA3 )
       (resid 21 and name  C4' and segid GTA3 )
       (resid 21 and name  C5' and segid GTA3 )  50.0  135.0  35.0  2

  Entry H atom name         Orig H atom name
  Start of MODEL           1
 Raw file had  247 H/Q atoms
  Start of MODEL    1
    1   1H5*    C   1          1H5*        C   1  -9.023  11.524   9.392
    2   2H5*    C   1          2H5*        C   1  -7.324  11.030   9.359
    3    H4*    C   1           H4*        C   1  -9.199  11.094   6.917
    4    H3*    C   1           H3*        C   1  -9.159   9.014   8.865
    5   1H2*    C   1          1H2*        C   1  -7.043   8.139   8.517
    6   2H2*    C   1          2H2*        C   1  -7.721   7.365   7.141
    7    H1*    C   1           H1*        C   1  -7.071   8.836   5.609
    8   1H4     C   1          1H4         C   1  -0.955   9.729   5.716
    9   2H4     C   1          2H4         C   1  -0.799   9.466   7.469
   10    H5     C   1           H5         C   1  -2.734   9.171   8.791
   11    H6     C   1           H6         C   1  -5.233   9.016   8.758
   12    H5T    C   1           H5T        C   1  -7.732  13.326   9.170
   13   1H5*    C   2          1H5*        C   2 -11.231   7.860   4.550
   14   2H5*    C   2          2H5*        C   2 -11.651   6.183   4.239
   15    H4*    C   2           H4*        C   2 -10.207   7.716   2.548
   16    H3*    C   2           H3*        C   2 -10.512   4.858   2.616
   17   1H2*    C   2          1H2*        C   2  -8.229   4.473   3.348
   18   2H2*    C   2          2H2*        C   2  -7.932   4.684   1.584
   19    H1*    C   2           H1*        C   2  -7.387   6.975   1.909
   20   1H4     C   2          1H4         C   2  -2.076   6.482   5.297
   21   2H4     C   2          2H4         C   2  -3.074   6.157   6.704
   22    H5     C   2           H5         C   2  -5.261   5.758   6.724
   23    H6     C   2           H6         C   2  -7.401   5.697   5.324
   24   1H5*    T   3          1H5*        T   3  -8.038   5.715  -1.697
   25   2H5*    T   3          2H5*        T   3  -8.809   4.460  -2.685
   26    H4*    T   3           H4*        T   3  -6.296   4.351  -2.691
   27    H3*    T   3           H3*        T   3  -7.925   2.000  -1.849
   28   1H2*    T   3          1H2*        T   3  -6.226   1.221  -0.388
   29   2H2*    T   3          2H2*        T   3  -5.123   1.207  -1.747
   30    H1*    T   3           H1*        T   3  -4.363   3.383  -1.311
   31    H3     T   3           H3         T   3  -1.773   3.198   2.204
   32   1H5M    T   3          1H5M        T   3  -5.748   2.847   5.025
   33   2H5M    T   3          2H5M        T   3  -5.551   1.137   4.622
   34   3H5M    T   3          3H5M        T   3  -6.888   2.063   3.923
   35    H6     T   3           H6         T   3  -6.475   2.401   1.570
   36   1H5*    A   4          1H5*        A   4  -4.185   2.089  -3.887
   37   2H5*    A   4          2H5*        A   4  -3.986   1.056  -5.339
   38    H4*    A   4           H4*        A   4  -1.804   1.310  -4.295
   39    H3*    A   4           H3*        A   4  -3.055  -1.417  -3.962
   40   1H2*    A   4          1H2*        A   4  -1.823  -1.816  -2.011
   41   2H2*    A   4          2H2*        A   4  -0.304  -1.387  -2.848
   42    H1*    A   4           H1*        A   4  -0.360   0.799  -2.150
   43    H8     A   4           H8         A   4  -3.529  -0.261  -0.263
   44   1H6     A   4          1H6         A   4   0.053  -0.202   4.899
   45   2H6     A   4          2H6         A   4  -1.551  -0.479   4.256
   46    H2     A   4           H2         A   4   2.722   0.285   1.377
   47   1H5*    T   5          1H5*        T   5   1.149  -0.810  -4.379
   48   2H5*    T   5          2H5*        T   5   1.895  -1.642  -5.712
   49    H4*    T   5           H4*        T   5   3.490  -1.598  -3.870
   50    H3*    T   5           H3*        T   5   2.322  -4.228  -4.666
   51   1H2*    T   5          1H2*        T   5   2.174  -5.054  -2.598
   52   2H2*    T   5          2H2*        T   5   3.902  -4.882  -2.300
   53    H1*    T   5           H1*        T   5   3.654  -2.905  -1.219
   54    H3     T   5           H3         T   5   1.407  -3.563   2.580
   55   1H5M    T   5          1H5M        T   5  -2.579  -3.408  -0.680
   56   2H5M    T   5          2H5M        T   5  -2.506  -4.907   0.249
   57   3H5M    T   5          3H5M        T   5  -1.998  -4.905  -1.423
   58    H6     T   5           H6         T   5   0.191  -3.809  -2.077
   59   1H5*    T   6          1H5*        T   6   6.276  -4.532  -2.923
   60   2H5*    T   6          2H5*        T   6   7.361  -5.486  -3.859
   61    H4*    T   6           H4*        T   6   7.600  -6.373  -1.631
   62    H3*    T   6           H3*        T   6   5.655  -8.091  -3.248
   63   1H2*    T   6          1H2*        T   6   4.824  -9.053  -1.409
   64   2H2*    T   6          2H2*        T   6   6.355  -9.249  -0.619
   65    H1*    T   6           H1*        T   6   6.130  -7.260   0.530
   66    H3     T   6           H3         T   6   2.433  -6.918   3.043
   67   1H5M    T   6          1H5M        T   6   0.274  -8.281  -1.357
   68   2H5M    T   6          2H5M        T   6   0.818  -6.798  -2.154
   69   3H5M    T   6          3H5M        T   6  -0.315  -6.714  -0.803
   70    H6     T   6           H6         T   6   3.263  -7.255  -1.689
   71   1H5*    C   7          1H5*        C   7   9.001 -10.028  -0.868
   72   2H5*    C   7          2H5*        C   7   9.478 -11.666  -1.279
   73    H4*    C   7           H4*        C   7   9.111 -11.448   1.154
   74    H3*    C   7           H3*        C   7   6.975 -13.130  -0.175
   75   1H2*    C   7          1H2*        C   7   5.977 -13.463   1.963
   76   2H2*    C   7          2H2*        C   7   7.462 -13.111   2.823
   77    H1*    C   7           H1*        C   7   6.895 -10.939   3.060
   78   1H4     C   7          1H4         C   7   0.730 -10.117   2.617
   79   2H4     C   7          2H4         C   7   0.651 -10.473   0.870
   80    H5     C   7           H5         C   7   2.674 -10.708  -0.339
   81    H6     C   7           H6         C   7   5.124 -11.161  -0.134
   82    H3T    C   7           H3T        C   7   9.214 -13.680   1.483
   83   1H5*    G   8          1H5*        G   8  -4.084 -10.955  11.391
   84   2H5*    G   8          2H5*        G   8  -3.774 -12.645  11.727
   85    H4*    G   8           H4*        G   8  -1.496 -12.151  12.516
   86    H3*    G   8           H3*        G   8  -2.397  -9.313  12.561
   87   1H2*    G   8          1H2*        G   8  -1.342  -8.779  10.610
   88   2H2*    G   8          2H2*        G   8   0.146  -8.931  11.446
   89    H1*    G   8           H1*        G   8   0.390 -11.124  10.452
   90    H8     G   8           H8         G   8  -2.688  -9.604   8.659
   91    H1     G   8           H1         G   8   2.350 -10.512   4.812
   92   1H2     G   8          1H2         G   8   4.016 -11.201   5.859
   93   2H2     G   8          2H2         G   8   3.965 -11.596   7.562
   94    H5T    G   8           H5T        G   8  -3.780 -10.521  13.574
   95   1H5*    A   9          1H5*        A   9   1.782  -9.558  12.847
   96   2H5*    A   9          2H5*        A   9   2.552  -8.638  14.131
   97    H4*    A   9           H4*        A   9   3.874  -8.274  12.213
   98    H3*    A   9           H3*        A   9   2.721  -6.144  13.246
   99   1H2*    A   9          1H2*        A   9   1.892  -5.256  11.245
  100   2H2*    A   9          2H2*        A   9   3.586  -4.953  10.769
  101    H1*    A   9           H1*        A   9   3.716  -7.145   9.595
  102    H8     A   9           H8         A   9  -0.122  -6.353   9.929
  103   1H6     A   9          1H6         A   9   0.025  -6.609   3.639
  104   2H6     A   9          2H6         A   9  -0.943  -5.954   4.916
  105    H2     A   9           H2         A   9   4.062  -7.236   5.057
  106   1H5*    A  10          1H5*        A  10   6.435  -5.901  10.886
  107   2H5*    A  10          2H5*        A  10   8.011  -5.153  11.080
  108    H4*    A  10           H4*        A  10   7.364  -4.012   9.152
  109    H3*    A  10           H3*        A  10   6.204  -2.221  11.256
  110   1H2*    A  10          1H2*        A  10   4.723  -1.473   9.706
  111   2H2*    A  10          2H2*        A  10   5.839  -1.069   8.709
  112    H1*    A  10           H1*        A  10   5.867  -3.349   7.588
  113    H8     A  10           H8         A  10   2.653  -2.834   9.646
  114   1H6     A  10          1H6         A  10  -0.251  -3.426   4.059
  115   2H6     A  10          2H6         A  10  -0.596  -2.832   5.634
  116    H2     A  10           H2         A  10   4.000  -3.597   3.384
  117   1H5*    T  11          1H5*        T  11   8.662  -1.358   7.663
  118   2H5*    T  11          2H5*        T  11   9.800  -0.042   7.906
  119    H4*    T  11           H4*        T  11   9.173  -0.451   5.515
  120    H3*    T  11           H3*        T  11   9.060   2.191   6.583
  121   1H2*    T  11          1H2*        T  11   6.766   2.590   6.047
  122   2H2*    T  11          2H2*        T  11   7.280   2.674   4.411
  123    H1*    T  11           H1*        T  11   6.755   0.396   3.922
  124    H3     T  11           H3         T  11   2.337   0.135   4.011
  125   1H5M    T  11          1H5M        T  11   3.810   1.402   9.100
  126   2H5M    T  11          2H5M        T  11   3.092  -0.233   8.999
  127   3H5M    T  11          3H5M        T  11   2.130   1.181   8.597
  128    H6     T  11           H6         T  11   5.703   0.984   7.333
  129   1H5*    A  12          1H5*        A  12   8.543   1.928   2.204
  130   2H5*    A  12          2H5*        A  12   9.469   3.085   1.277
  131    H4*    A  12           H4*        A  12   7.489   2.664   0.361
  132    H3*    A  12           H3*        A  12   7.768   5.476   1.412
  133   1H2*    A  12          1H2*        A  12   5.513   5.911   1.827
  134   2H2*    A  12          2H2*        A  12   5.129   5.635   0.168
  135    H1*    A  12           H1*        A  12   4.563   3.294   0.655
  136    H8     A  12           H8         A  12   5.150   4.213   4.215
  137   1H6     A  12          1H6         A  12  -1.269   3.851   4.406
  138   2H6     A  12          2H6         A  12  -0.023   4.084   5.494
  139    H2     A  12           H2         A  12   0.144   3.489   0.301
  140   1H5*    G  13          1H5*        G  13   5.506   5.631  -2.256
  141   2H5*    G  13          2H5*        G  13   5.931   6.960  -3.367
  142    H4*    G  13           H4*        G  13   3.576   6.712  -3.221
  143    H3*    G  13           H3*        G  13   4.658   9.230  -2.069
  144   1H2*    G  13          1H2*        G  13   3.098   9.303  -0.403
  145   2H2*    G  13          2H2*        G  13   1.868   9.442  -1.606
  146    H1*    G  13           H1*        G  13   1.427   7.031  -1.460
  147    H8     G  13           H8         G  13   3.802   7.762   1.459
  148    H1     G  13           H1         G  13  -2.420   6.731   2.864
  149   1H2     G  13          1H2         G  13  -3.540   6.686   1.113
  150   2H2     G  13          2H2         G  13  -2.746   6.571  -0.418
  151   1H5*    G  14          1H5*        G  14   0.993   9.306  -5.049
  152   2H5*    G  14          2H5*        G  14   0.500  10.599  -6.131
  153    H4*    G  14           H4*        G  14  -1.187  10.483  -4.509
  154    H3*    G  14           H3*        G  14   0.599  12.883  -4.093
  155   1H2*    G  14          1H2*        G  14   0.003  13.088  -1.900
  156   2H2*    G  14          2H2*        G  14  -1.694  13.076  -2.270
  157    H1*    G  14           H1*        G  14  -1.910  10.797  -2.044
  158    H8     G  14           H8         G  14   1.613  11.520  -0.579
  159    H1     G  14           H1         G  14  -2.785   9.681   3.709
  160   1H2     G  14          1H2         G  14  -4.721   9.540   2.756
  161   2H2     G  14          2H2         G  14  -4.859   9.620   0.993
  162    H3T    G  14           H3T        G  14  -2.181  12.494  -4.545
  163   1H5*    C  15          1H5*      NPC  15 -10.396 -10.151   2.528
  164   2H5*    C  15          2H5*      NPC  15 -10.730  -8.400   2.594
  165    H4*    C  15           H4*      NPC  15 -10.070  -9.621   4.815
  166    H3*    C  15           H3*      NPC  15  -9.453  -6.934   3.942
  167   1H2*    C  15          1H2*      NPC  15  -7.154  -7.064   4.476
  168   2H2*    C  15          2H2*      NPC  15  -7.646  -7.283   6.197
  169    H1*    C  15           H1*      NPC  15  -7.307  -9.534   6.132
  170    H3     C  15           H3       NPC  15  -2.830  -9.653   5.412
  171   1H4     C  15          1H4       NPC  15  -1.333  -9.516   3.584
  172   2H4     C  15          2H4       NPC  15  -2.053  -8.839   2.174
  173    H5     C  15           H5       NPC  15  -4.232  -8.677   1.687
  174    H6     C  15           H6       NPC  15  -6.554  -8.593   2.642
  175    H5T    C  15           H5T      NPC  15  -8.318  -9.667   1.783
  176   1H5*    T  16          1H5*        T  16  -9.175  -7.703   8.526
  177   2H5*    T  16          2H5*        T  16 -10.144  -6.424   9.316
  178    H4*    T  16           H4*        T  16  -8.147  -7.103  10.659
  179    H3*    T  16           H3*        T  16  -8.749  -4.378  10.013
  180   1H2*    T  16          1H2*        T  16  -6.878  -3.876   8.942
  181   2H2*    T  16          2H2*        T  16  -6.040  -3.817  10.482
  182    H1*    T  16           H1*        T  16  -5.274  -5.976  10.372
  183    H3     T  16           H3         T  16  -1.896  -5.734   7.370
  184   1H5M    T  16          1H5M        T  16  -6.498  -5.015   4.571
  185   2H5M    T  16          2H5M        T  16  -4.904  -4.941   3.823
  186   3H5M    T  16          3H5M        T  16  -5.574  -3.507   4.617
  187    H6     T  16           H6         T  16  -6.670  -5.028   7.105
  188   1H5*    T  17          1H5*        T  17  -5.420  -3.150  12.297
  189   2H5*    T  17          2H5*        T  17  -4.571  -4.680  11.910
  190    H4*    T  17           H4*        T  17  -3.338  -4.359  14.167
  191    H3*    T  17           H3*        T  17  -4.798  -2.193  14.771
  192   1H2*    T  17          1H2*        T  17  -4.657  -1.267  12.502
  193   2H2*    T  17          2H2*        T  17  -3.504  -0.243  13.396
  194    H1*    T  17           H1*        T  17  -1.595  -1.569  12.619
  195    H3     T  17           H3         T  17  -0.225  -2.513   8.463
  196   1H5M    T  17          1H5M        T  17  -4.971  -0.520   7.659
  197   2H5M    T  17          2H5M        T  17  -5.621  -2.035   8.232
  198   3H5M    T  17          3H5M        T  17  -4.654  -2.012   6.773
  199    H6     T  17           H6         T  17  -4.578  -1.463  10.341
  200   1H5*    G  18          1H5*        G  18  -0.130  -1.315  15.669
  201   2H5*    G  18          2H5*        G  18   0.186   0.022  16.790
  202    H4*    G  18           H4*        G  18   1.807   0.064  14.814
  203    H3*    G  18           H3*        G  18   0.052   2.389  15.106
  204   1H2*    G  18          1H2*        G  18   0.907   3.177  12.805
  205   2H2*    G  18          2H2*        G  18   2.322   2.171  13.054
  206    H1*    G  18           H1*        G  18   1.153   0.611  11.641
  207    H8     G  18           H8         G  18  -1.740   2.070  13.766
  208    H1     G  18           H1         G  18  -2.703   1.791   7.358
  209   1H2     G  18          1H2         G  18  -1.231   1.349   6.367
  210   2H2     G  18          2H2         G  18   0.171   0.628   7.094
  211   1H5*    T  19          1H5*        T  19   4.601   2.460  13.691
  212   2H5*    T  19          2H5*        T  19   5.307   3.749  14.623
  213    H4*    T  19           H4*        T  19   6.496   3.531  12.493
  214    H3*    T  19           H3*        T  19   5.488   6.102  13.332
  215   1H2*    T  19          1H2*        T  19   3.867   6.171  11.783
  216   2H2*    T  19          2H2*        T  19   4.993   6.933  10.808
  217    H1*    T  19           H1*        T  19   5.733   4.797   9.811
  218    H3     T  19           H3         T  19   2.505   3.883   6.504
  219   1H5M    T  19          1H5M        T  19  -0.231   5.715  10.542
  220   2H5M    T  19          2H5M        T  19   0.033   4.184  11.280
  221   3H5M    T  19          3H5M        T  19  -0.939   4.249   9.809
  222    H6     T  19           H6         T  19   2.263   4.773  11.259
  223   1H5*    C  20          1H5*      NPC  20   8.405   5.873   9.552
  224   2H5*    C  20          2H5*      NPC  20   9.658   7.089   9.692
  225    H4*    C  20           H4*      NPC  20   9.147   6.687   7.315
  226    H3*    C  20           H3*      NPC  20   8.434   9.412   8.288
  227   1H2*    C  20          1H2*      NPC  20   6.568   9.658   6.983
  228   2H2*    C  20          2H2*      NPC  20   7.540   9.267   5.576
  229    H1*    C  20           H1*      NPC  20   6.981   7.017   5.528
  230    H3     C  20           H3       NPC  20   2.605   7.189   4.615
  231   1H4     C  20          1H4       NPC  20   0.518   7.286   5.828
  232   2H4     C  20          2H4       NPC  20   0.628   7.798   7.424
  233    H5     C  20           H5       NPC  20   2.807   7.864   8.770
  234    H6     C  20           H6       NPC  20   5.253   7.983   8.490
  235   1H5*    C  21          1H5*      NPC  21   8.244  11.561   4.724
  236   2H5*    C  21          2H5*      NPC  21   8.508   9.875   4.089
  237    H4*    C  21           H4*      NPC  21   9.621  10.824   2.217
  238    H3*    C  21           H3*      NPC  21   9.470  13.271   3.363
  239   1H2*    C  21          1H2*      NPC  21   6.971  13.502   3.546
  240   2H2*    C  21          2H2*      NPC  21   7.101  14.094   1.848
  241    H1*    C  21           H1*      NPC  21   6.370  11.982   0.982
  242    H3     C  21           H3       NPC  21   2.278  11.470   2.428
  243   1H4     C  21          1H4       NPC  21   1.109  10.808   4.408
  244   2H4     C  21          2H4       NPC  21   2.072  10.892   5.805
  245    H5     C  21           H5       NPC  21   4.298  11.075   5.956
  246    H6     C  21           H6       NPC  21   6.416  11.513   4.748
  247    H3T    C  21           H3T      NPC  21  10.232  12.763   1.243
   
  Start of MODEL           2
 Raw file had  247 H/Q atoms
  Start of MODEL    2
    1   1H5*    C   1          1H5*        C   1  -8.796  10.747   9.732
    2   2H5*    C   1          2H5*        C   1  -7.105  10.474   9.249
    3    H4*    C   1           H4*        C   1  -9.413  10.867   7.238
    4    H3*    C   1           H3*        C   1  -9.194   8.526   8.752
    5   1H2*    C   1          1H2*        C   1  -7.125   7.662   8.133
    6   2H2*    C   1          2H2*        C   1  -7.960   7.175   6.723
    7    H1*    C   1           H1*        C   1  -7.208   8.790   5.394
    8   1H4     C   1          1H4         C   1  -1.154   9.907   5.797
    9   2H4     C   1          2H4         C   1  -1.006   9.597   7.544
   10    H5     C   1           H5         C   1  -2.990   8.976   8.741
   11    H6     C   1           H6         C   1  -5.465   8.690   8.613
   12    H5T    C   1           H5T        C   1  -7.669  12.723   9.628
   13   1H5*    C   2          1H5*        C   2 -11.210   7.998   4.347
   14   2H5*    C   2          2H5*        C   2 -11.871   6.450   3.916
   15    H4*    C   2           H4*        C   2 -10.369   7.814   2.223
   16    H3*    C   2           H3*        C   2 -10.600   4.928   2.387
   17   1H2*    C   2          1H2*        C   2  -8.323   4.544   2.762
   18   2H2*    C   2          2H2*        C   2  -8.110   4.967   1.054
   19    H1*    C   2           H1*        C   2  -7.521   7.212   1.595
   20   1H4     C   2          1H4         C   2  -2.324   6.518   5.207
   21   2H4     C   2          2H4         C   2  -3.340   6.022   6.525
   22    H5     C   2           H5         C   2  -5.474   5.528   6.350
   23    H6     C   2           H6         C   2  -7.598   5.599   4.862
   24   1H5*    T   3          1H5*        T   3  -8.441   5.669  -1.655
   25   2H5*    T   3          2H5*        T   3  -9.056   4.503  -2.842
   26    H4*    T   3           H4*        T   3  -6.623   4.419  -2.691
   27    H3*    T   3           H3*        T   3  -8.056   1.913  -1.866
   28   1H2*    T   3          1H2*        T   3  -6.266   1.375  -0.349
   29   2H2*    T   3          2H2*        T   3  -5.173   1.394  -1.732
   30    H1*    T   3           H1*        T   3  -4.609   3.638  -1.375
   31    H3     T   3           H3         T   3  -1.935   3.296   2.123
   32   1H5M    T   3          1H5M        T   3  -5.799   3.168   5.048
   33   2H5M    T   3          2H5M        T   3  -6.043   1.546   4.507
   34   3H5M    T   3          3H5M        T   3  -7.136   2.806   3.949
   35    H6     T   3           H6         T   3  -6.675   2.688   1.445
   36   1H5*    A   4          1H5*        A   4  -4.193   2.228  -3.774
   37   2H5*    A   4          2H5*        A   4  -4.031   1.349  -5.300
   38    H4*    A   4           H4*        A   4  -1.842   1.418  -4.306
   39    H3*    A   4           H3*        A   4  -3.118  -1.306  -3.972
   40   1H2*    A   4          1H2*        A   4  -1.888  -1.743  -2.079
   41   2H2*    A   4          2H2*        A   4  -0.381  -1.327  -2.920
   42    H1*    A   4           H1*        A   4  -0.380   0.839  -2.188
   43    H8     A   4           H8         A   4  -3.570  -0.075  -0.315
   44   1H6     A   4          1H6         A   4   0.137  -0.040   4.824
   45   2H6     A   4          2H6         A   4  -1.488  -0.321   4.250
   46    H2     A   4           H2         A   4   2.708   0.265   1.269
   47   1H5*    T   5          1H5*        T   5   1.152  -0.793  -4.364
   48   2H5*    T   5          2H5*        T   5   1.832  -1.548  -5.773
   49    H4*    T   5           H4*        T   5   3.521  -1.636  -4.057
   50    H3*    T   5           H3*        T   5   2.291  -4.260  -4.752
   51   1H2*    T   5          1H2*        T   5   2.159  -5.036  -2.652
   52   2H2*    T   5          2H2*        T   5   3.909  -4.906  -2.411
   53    H1*    T   5           H1*        T   5   3.765  -2.900  -1.327
   54    H3     T   5           H3         T   5   1.530  -3.534   2.523
   55   1H5M    T   5          1H5M        T   5  -2.500  -3.099  -0.486
   56   2H5M    T   5          2H5M        T   5  -2.419  -4.718   0.194
   57   3H5M    T   5          3H5M        T   5  -2.021  -4.468  -1.500
   58    H6     T   5           H6         T   5   0.253  -3.662  -2.119
   59   1H5*    T   6          1H5*        T   6   6.436  -4.549  -3.074
   60   2H5*    T   6          2H5*        T   6   7.503  -5.651  -3.951
   61    H4*    T   6           H4*        T   6   7.737  -6.295  -1.627
   62    H3*    T   6           H3*        T   6   5.684  -8.087  -2.988
   63   1H2*    T   6          1H2*        T   6   5.082  -9.013  -1.050
   64   2H2*    T   6          2H2*        T   6   6.647  -9.025  -0.331
   65    H1*    T   6           H1*        T   6   6.345  -6.930   0.646
   66    H3     T   6           H3         T   6   2.628  -6.977   3.181
   67   1H5M    T   6          1H5M        T   6   0.196  -8.124  -0.883
   68   2H5M    T   6          2H5M        T   6   1.079  -7.254  -2.089
   69   3H5M    T   6          3H5M        T   6   0.075  -6.361  -0.923
   70    H6     T   6           H6         T   6   3.469  -7.197  -1.579
   71   1H5*    C   7          1H5*        C   7   8.953 -10.074  -0.741
   72   2H5*    C   7          2H5*        C   7   9.380 -11.675  -1.274
   73    H4*    C   7           H4*        C   7   9.185 -11.536   1.171
   74    H3*    C   7           H3*        C   7   6.996 -13.238  -0.112
   75   1H2*    C   7          1H2*        C   7   6.137 -13.687   2.068
   76   2H2*    C   7          2H2*        C   7   7.638 -13.297   2.856
   77    H1*    C   7           H1*        C   7   6.885 -11.189   3.204
   78   1H4     C   7          1H4         C   7   0.805 -10.247   2.527
   79   2H4     C   7          2H4         C   7   0.739 -10.573   0.790
   80    H5     C   7           H5         C   7   2.856 -10.720  -0.366
   81    H6     C   7           H6         C   7   5.286 -11.240  -0.088
   82    H3T    C   7           H3T        C   7   9.340 -13.801   1.396
   83   1H5*    G   8          1H5*        G   8  -3.993 -10.883  11.040
   84   2H5*    G   8          2H5*        G   8  -3.701 -12.589  11.456
   85    H4*    G   8           H4*        G   8  -1.478 -12.084  12.373
   86    H3*    G   8           H3*        G   8  -2.427  -9.273  12.490
   87   1H2*    G   8          1H2*        G   8  -1.364  -8.599  10.584
   88   2H2*    G   8          2H2*        G   8   0.087  -8.722  11.469
   89    H1*    G   8           H1*        G   8   0.475 -10.863  10.377
   90    H8     G   8           H8         G   8  -2.610  -9.337   8.562
   91    H1     G   8           H1         G   8   2.282 -10.767   4.694
   92   1H2     G   8          1H2         G   8   3.916 -11.631   5.800
   93   2H2     G   8          2H2         G   8   3.801 -11.820   7.539
   94    H5T    G   8           H5T        G   8  -3.947 -10.378  13.226
   95   1H5*    A   9          1H5*        A   9   1.695  -9.686  12.800
   96   2H5*    A   9          2H5*        A   9   2.550  -8.920  14.117
   97    H4*    A   9           H4*        A   9   3.862  -8.446  12.227
   98    H3*    A   9           H3*        A   9   2.778  -6.345  13.372
   99   1H2*    A   9          1H2*        A   9   1.860  -5.367  11.450
  100   2H2*    A   9          2H2*        A   9   3.537  -5.004  10.968
  101    H1*    A   9           H1*        A   9   3.670  -7.140   9.689
  102    H8     A   9           H8         A   9  -0.159  -6.196   9.968
  103   1H6     A   9          1H6         A   9   0.209  -6.544   3.684
  104   2H6     A   9          2H6         A   9  -0.816  -5.782   4.828
  105    H2     A   9           H2         A   9   4.164  -7.262   5.242
  106   1H5*    A  10          1H5*        A  10   6.351  -5.989  10.923
  107   2H5*    A  10          2H5*        A  10   7.926  -5.336  11.083
  108    H4*    A  10           H4*        A  10   7.296  -4.140   9.177
  109    H3*    A  10           H3*        A  10   6.303  -2.313  11.364
  110   1H2*    A  10          1H2*        A  10   4.692  -1.593   9.958
  111   2H2*    A  10          2H2*        A  10   5.739  -1.076   8.920
  112    H1*    A  10           H1*        A  10   5.826  -3.376   7.696
  113    H8     A  10           H8         A  10   2.625  -2.931   9.788
  114   1H6     A  10          1H6         A  10  -0.249  -3.309   4.138
  115   2H6     A  10          2H6         A  10  -0.627  -2.733   5.740
  116    H2     A  10           H2         A  10   3.973  -3.495   3.484
  117   1H5*    T  11          1H5*        T  11   9.113  -1.387   7.723
  118   2H5*    T  11          2H5*        T  11  10.057   0.080   7.882
  119    H4*    T  11           H4*        T  11   9.366  -0.575   5.494
  120    H3*    T  11           H3*        T  11   9.102   2.126   6.489
  121   1H2*    T  11          1H2*        T  11   6.813   2.340   5.897
  122   2H2*    T  11          2H2*        T  11   7.290   2.314   4.246
  123    H1*    T  11           H1*        T  11   6.972  -0.023   3.985
  124    H3     T  11           H3         T  11   2.466   0.130   3.920
  125   1H5M    T  11          1H5M        T  11   3.926   1.357   9.038
  126   2H5M    T  11          2H5M        T  11   3.231  -0.274   8.974
  127   3H5M    T  11          3H5M        T  11   2.258   1.091   8.544
  128    H6     T  11           H6         T  11   5.867   0.780   7.302
  129   1H5*    A  12          1H5*        A  12   8.441   1.800   2.175
  130   2H5*    A  12          2H5*        A  12   9.363   2.938   1.244
  131    H4*    A  12           H4*        A  12   7.345   2.627   0.303
  132    H3*    A  12           H3*        A  12   7.702   5.376   1.575
  133   1H2*    A  12          1H2*        A  12   5.462   5.831   1.951
  134   2H2*    A  12          2H2*        A  12   5.087   5.627   0.307
  135    H1*    A  12           H1*        A  12   4.517   3.272   0.656
  136    H8     A  12           H8         A  12   5.088   4.050   4.255
  137   1H6     A  12          1H6         A  12  -1.298   3.782   4.428
  138   2H6     A  12          2H6         A  12  -0.004   4.027   5.500
  139    H2     A  12           H2         A  12   0.035   3.491   0.309
  140   1H5*    G  13          1H5*        G  13   5.524   5.655  -2.152
  141   2H5*    G  13          2H5*        G  13   5.924   6.990  -3.218
  142    H4*    G  13           H4*        G  13   3.581   6.613  -3.072
  143    H3*    G  13           H3*        G  13   4.589   9.221  -2.115
  144   1H2*    G  13          1H2*        G  13   3.256   9.249  -0.278
  145   2H2*    G  13          2H2*        G  13   1.923   9.520  -1.388
  146    H1*    G  13           H1*        G  13   1.437   7.083  -1.343
  147    H8     G  13           H8         G  13   3.767   7.719   1.582
  148    H1     G  13           H1         G  13  -2.522   6.816   2.840
  149   1H2     G  13          1H2         G  13  -3.609   6.903   1.048
  150   2H2     G  13          2H2         G  13  -2.778   6.684  -0.470
  151   1H5*    G  14          1H5*        G  14   0.625   9.221  -4.683
  152   2H5*    G  14          2H5*        G  14   0.206  10.325  -5.975
  153    H4*    G  14           H4*        G  14  -1.464  10.770  -4.456
  154    H3*    G  14           H3*        G  14   0.619  12.909  -4.392
  155   1H2*    G  14          1H2*        G  14   0.583  13.084  -2.064
  156   2H2*    G  14          2H2*        G  14  -1.048  13.699  -2.211
  157    H1*    G  14           H1*        G  14  -2.005  11.615  -1.952
  158    H8     G  14           H8         G  14   1.583  11.552  -0.543
  159    H1     G  14           H1         G  14  -2.931   9.772   3.671
  160   1H2     G  14          1H2         G  14  -4.916   9.901   2.695
  161   2H2     G  14          2H2         G  14  -5.035  10.116   0.955
  162    H3T    G  14           H3T        G  14  -2.197  12.863  -4.316
  163   1H5*    C  15          1H5*      NPC  15  -9.929 -10.585   2.964
  164   2H5*    C  15          2H5*      NPC  15 -10.866  -9.099   3.165
  165    H4*    C  15           H4*      NPC  15  -9.740  -9.814   5.307
  166    H3*    C  15           H3*      NPC  15  -9.543  -7.163   4.145
  167   1H2*    C  15          1H2*      NPC  15  -7.210  -6.887   4.588
  168   2H2*    C  15          2H2*      NPC  15  -7.574  -7.122   6.293
  169    H1*    C  15           H1*      NPC  15  -6.961  -9.302   6.322
  170    H3     C  15           H3       NPC  15  -2.645  -9.601   5.183
  171   1H4     C  15          1H4       NPC  15  -1.261  -9.319   3.289
  172   2H4     C  15          2H4       NPC  15  -2.063  -8.609   1.921
  173    H5     C  15           H5       NPC  15  -4.325  -8.373   1.629
  174    H6     C  15           H6       NPC  15  -6.560  -8.376   2.749
  175    H5T    C  15           H5T      NPC  15  -8.266  -9.355   2.109
  176   1H5*    T  16          1H5*        T  16  -8.984  -7.566   8.590
  177   2H5*    T  16          2H5*        T  16  -9.976  -6.356   9.403
  178    H4*    T  16           H4*        T  16  -7.893  -6.821  10.619
  179    H3*    T  16           H3*        T  16  -8.550  -4.112   9.760
  180   1H2*    T  16          1H2*        T  16  -6.623  -3.603   8.790
  181   2H2*    T  16          2H2*        T  16  -5.844  -3.592  10.343
  182    H1*    T  16           H1*        T  16  -5.095  -5.765  10.197
  183    H3     T  16           H3         T  16  -1.819  -5.692   7.152
  184   1H5M    T  16          1H5M        T  16  -6.555  -4.488   4.562
  185   2H5M    T  16          2H5M        T  16  -5.095  -4.883   3.640
  186   3H5M    T  16          3H5M        T  16  -5.290  -3.295   4.354
  187    H6     T  16           H6         T  16  -6.558  -4.783   6.986
  188   1H5*    T  17          1H5*        T  17  -5.424  -2.840  12.431
  189   2H5*    T  17          2H5*        T  17  -4.627  -4.359  11.974
  190    H4*    T  17           H4*        T  17  -3.498  -4.252  14.319
  191    H3*    T  17           H3*        T  17  -4.693  -1.932  14.933
  192   1H2*    T  17          1H2*        T  17  -4.476  -1.056  12.666
  193   2H2*    T  17          2H2*        T  17  -3.200  -0.167  13.576
  194    H1*    T  17           H1*        T  17  -1.433  -1.626  12.797
  195    H3     T  17           H3         T  17  -0.211  -2.568   8.625
  196   1H5M    T  17          1H5M        T  17  -4.653  -0.060   7.886
  197   2H5M    T  17          2H5M        T  17  -5.523  -1.479   8.452
  198   3H5M    T  17          3H5M        T  17  -4.561  -1.556   6.975
  199    H6     T  17           H6         T  17  -4.420  -1.222  10.536
  200   1H5*    G  18          1H5*        G  18   0.163  -1.218  15.620
  201   2H5*    G  18          2H5*        G  18   0.381   0.156  16.747
  202    H4*    G  18           H4*        G  18   2.072   0.222  14.841
  203    H3*    G  18           H3*        G  18   0.307   2.531  15.139
  204   1H2*    G  18          1H2*        G  18   1.150   3.294  12.826
  205   2H2*    G  18          2H2*        G  18   2.572   2.327  13.083
  206    H1*    G  18           H1*        G  18   1.453   0.789  11.615
  207    H8     G  18           H8         G  18  -1.463   2.164  13.757
  208    H1     G  18           H1         G  18  -2.650   1.740   7.456
  209   1H2     G  18          1H2         G  18  -1.193   1.325   6.374
  210   2H2     G  18          2H2         G  18   0.256   0.670   7.029
  211   1H5*    T  19          1H5*        T  19   4.593   2.586  13.767
  212   2H5*    T  19          2H5*        T  19   5.477   3.796  14.697
  213    H4*    T  19           H4*        T  19   6.539   3.581  12.570
  214    H3*    T  19           H3*        T  19   5.609   6.178  13.339
  215   1H2*    T  19          1H2*        T  19   3.901   6.180  11.870
  216   2H2*    T  19          2H2*        T  19   4.976   6.948  10.801
  217    H1*    T  19           H1*        T  19   5.738   4.861   9.870
  218    H3     T  19           H3         T  19   2.542   3.783   6.550
  219   1H5M    T  19          1H5M        T  19  -0.077   5.880  10.598
  220   2H5M    T  19          2H5M        T  19  -0.176   4.204  11.058
  221   3H5M    T  19          3H5M        T  19  -0.943   4.769   9.546
  222    H6     T  19           H6         T  19   2.246   4.945  11.243
  223   1H5*    C  20          1H5*      NPC  20   8.438   5.707   9.712
  224   2H5*    C  20          2H5*      NPC  20   9.670   6.936   9.573
  225    H4*    C  20           H4*      NPC  20   8.848   6.213   7.335
  226    H3*    C  20           H3*      NPC  20   8.353   9.054   8.126
  227   1H2*    C  20          1H2*      NPC  20   6.519   9.286   6.787
  228   2H2*    C  20          2H2*      NPC  20   7.421   8.575   5.383
  229    H1*    C  20           H1*      NPC  20   6.651   6.450   5.753
  230    H3     C  20           H3       NPC  20   2.407   7.018   4.777
  231   1H4     C  20          1H4       NPC  20   0.346   7.362   5.905
  232   2H4     C  20          2H4       NPC  20   0.423   7.987   7.479
  233    H5     C  20           H5       NPC  20   2.712   8.049   8.878
  234    H6     C  20           H6       NPC  20   5.092   8.006   8.535
  235   1H5*    C  21          1H5*      NPC  21   8.111  10.584   4.780
  236   2H5*    C  21          2H5*      NPC  21   8.630   9.140   3.813
  237    H4*    C  21           H4*      NPC  21   9.546  10.543   2.216
  238    H3*    C  21           H3*      NPC  21   9.392  12.678   3.983
  239   1H2*    C  21          1H2*      NPC  21   6.972  13.295   3.749
  240   2H2*    C  21          2H2*      NPC  21   7.430  13.908   2.107
  241    H1*    C  21           H1*      NPC  21   6.480  11.961   1.093
  242    H3     C  21           H3       NPC  21   2.272  11.483   2.322
  243   1H4     C  21          1H4       NPC  21   1.039  10.826   4.122
  244   2H4     C  21          2H4       NPC  21   1.857  10.823   5.616
  245    H5     C  21           H5       NPC  21   4.171  10.806   5.870
  246    H6     C  21           H6       NPC  21   6.375  11.247   4.750
  247    H3T    C  21           H3T      NPC  21  10.573  12.636   2.122
   
  Start of MODEL           3
 Raw file had  247 H/Q atoms
  Start of MODEL    3
    1   1H5*    C   1          1H5*        C   1  -8.797  10.843   9.854
    2   2H5*    C   1          2H5*        C   1  -7.185  10.522   9.274
    3    H4*    C   1           H4*        C   1  -9.474  11.185   7.370
    4    H3*    C   1           H3*        C   1  -9.560   8.804   8.801
    5   1H2*    C   1          1H2*        C   1  -7.438   7.998   8.399
    6   2H2*    C   1          2H2*        C   1  -8.160   7.347   6.978
    7    H1*    C   1           H1*        C   1  -7.401   8.840   5.534
    8   1H4     C   1          1H4         C   1  -1.271   9.583   5.758
    9   2H4     C   1          2H4         C   1  -1.179   9.337   7.505
   10    H5     C   1           H5         C   1  -3.082   8.882   8.789
   11    H6     C   1           H6         C   1  -5.624   8.758   8.677
   12    H5T    C   1           H5T        C   1  -7.564  12.712   9.830
   13   1H5*    C   2          1H5*        C   2 -11.434   8.228   4.240
   14   2H5*    C   2          2H5*        C   2 -12.071   6.632   3.927
   15    H4*    C   2           H4*        C   2 -10.478   7.821   2.204
   16    H3*    C   2           H3*        C   2 -10.809   4.975   2.623
   17   1H2*    C   2          1H2*        C   2  -8.560   4.568   3.131
   18   2H2*    C   2          2H2*        C   2  -8.272   4.811   1.395
   19    H1*    C   2           H1*        C   2  -7.659   7.060   1.687
   20   1H4     C   2          1H4         C   2  -2.479   6.296   5.375
   21   2H4     C   2          2H4         C   2  -3.562   5.880   6.670
   22    H5     C   2           H5         C   2  -5.744   5.641   6.550
   23    H6     C   2           H6         C   2  -7.828   5.787   5.101
   24   1H5*    T   3          1H5*        T   3  -8.247   5.854  -0.999
   25   2H5*    T   3          2H5*        T   3  -8.888   5.074  -2.419
   26    H4*    T   3           H4*        T   3  -6.543   4.785  -2.557
   27    H3*    T   3           H3*        T   3  -7.875   2.238  -1.656
   28   1H2*    T   3          1H2*        T   3  -5.995   1.629  -0.387
   29   2H2*    T   3          2H2*        T   3  -4.992   1.746  -1.843
   30    H1*    T   3           H1*        T   3  -4.369   3.942  -1.350
   31    H3     T   3           H3         T   3  -1.725   3.355   2.134
   32   1H5M    T   3          1H5M        T   3  -5.788   3.288   4.905
   33   2H5M    T   3          2H5M        T   3  -5.572   1.605   4.586
   34   3H5M    T   3          3H5M        T   3  -6.914   2.437   3.805
   35    H6     T   3           H6         T   3  -6.444   2.855   1.401
   36   1H5*    A   4          1H5*        A   4  -4.207   2.261  -4.155
   37   2H5*    A   4          2H5*        A   4  -4.180   1.067  -5.427
   38    H4*    A   4           H4*        A   4  -1.943   1.368  -4.441
   39    H3*    A   4           H3*        A   4  -3.149  -1.369  -4.047
   40   1H2*    A   4          1H2*        A   4  -1.866  -1.750  -2.167
   41   2H2*    A   4          2H2*        A   4  -0.461  -1.249  -2.998
   42    H1*    A   4           H1*        A   4  -0.499   0.893  -2.299
   43    H8     A   4           H8         A   4  -3.602   0.035  -0.371
   44   1H6     A   4          1H6         A   4   0.213  -0.040   4.642
   45   2H6     A   4          2H6         A   4  -1.470  -0.172   4.133
   46    H2     A   4           H2         A   4   2.666   0.135   1.071
   47   1H5*    T   5          1H5*        T   5   1.206  -0.709  -4.450
   48   2H5*    T   5          2H5*        T   5   1.816  -1.495  -5.840
   49    H4*    T   5           H4*        T   5   3.557  -1.650  -4.189
   50    H3*    T   5           H3*        T   5   2.209  -4.206  -4.809
   51   1H2*    T   5          1H2*        T   5   2.111  -4.966  -2.698
   52   2H2*    T   5          2H2*        T   5   3.895  -4.871  -2.569
   53    H1*    T   5           H1*        T   5   3.836  -2.890  -1.475
   54    H3     T   5           H3         T   5   1.687  -3.446   2.446
   55   1H5M    T   5          1H5M        T   5  -2.419  -2.907  -0.179
   56   2H5M    T   5          2H5M        T   5  -2.274  -4.659   0.096
   57   3H5M    T   5          3H5M        T   5  -1.995  -3.994  -1.520
   58    H6     T   5           H6         T   5   0.301  -3.549  -2.108
   59   1H5*    T   6          1H5*        T   6   6.487  -4.766  -3.475
   60   2H5*    T   6          2H5*        T   6   7.375  -5.950  -4.387
   61    H4*    T   6           H4*        T   6   7.753  -6.480  -2.066
   62    H3*    T   6           H3*        T   6   5.700  -8.350  -3.255
   63   1H2*    T   6          1H2*        T   6   4.978  -9.044  -1.258
   64   2H2*    T   6          2H2*        T   6   6.473  -9.133  -0.533
   65    H1*    T   6           H1*        T   6   6.426  -7.000   0.367
   66    H3     T   6           H3         T   6   2.734  -6.714   2.992
   67   1H5M    T   6          1H5M        T   6   1.081  -6.781  -2.238
   68   2H5M    T   6          2H5M        T   6  -0.033  -6.394  -0.875
   69   3H5M    T   6          3H5M        T   6   0.431  -8.038  -1.246
   70    H6     T   6           H6         T   6   3.450  -7.195  -1.768
   71   1H5*    C   7          1H5*        C   7   8.889 -10.060  -0.521
   72   2H5*    C   7          2H5*        C   7   9.448 -11.623  -0.994
   73    H4*    C   7           H4*        C   7   9.115 -11.646   1.412
   74    H3*    C   7           H3*        C   7   6.841 -13.107  -0.014
   75   1H2*    C   7          1H2*        C   7   5.880 -13.591   2.108
   76   2H2*    C   7          2H2*        C   7   7.393 -13.348   2.967
   77    H1*    C   7           H1*        C   7   6.828 -11.195   3.378
   78   1H4     C   7          1H4         C   7   0.764 -10.023   2.800
   79   2H4     C   7          2H4         C   7   0.690 -10.219   1.039
   80    H5     C   7           H5         C   7   2.750 -10.456  -0.137
   81    H6     C   7           H6         C   7   5.175 -11.043   0.109
   82    H3T    C   7           H3T        C   7   9.098 -13.925   1.517
   83   1H5*    G   8          1H5*        G   8  -4.211 -10.363  11.480
   84   2H5*    G   8          2H5*        G   8  -4.033 -12.099  11.573
   85    H4*    G   8           H4*        G   8  -1.718 -11.796  12.559
   86    H3*    G   8           H3*        G   8  -2.536  -8.917  12.699
   87   1H2*    G   8          1H2*        G   8  -1.500  -8.364  10.731
   88   2H2*    G   8          2H2*        G   8  -0.004  -8.509  11.582
   89    H1*    G   8           H1*        G   8   0.241 -10.713  10.635
   90    H8     G   8           H8         G   8  -2.698  -9.093   8.713
   91    H1     G   8           H1         G   8   2.320 -10.487   5.002
   92   1H2     G   8          1H2         G   8   3.898 -11.440   6.178
   93   2H2     G   8          2H2         G   8   3.801 -11.485   7.949
   94    H5T    G   8           H5T        G   8  -3.651 -10.448  13.805
   95   1H5*    A   9          1H5*        A   9   1.686  -9.593  12.821
   96   2H5*    A   9          2H5*        A   9   2.641  -8.798  14.066
   97    H4*    A   9           H4*        A   9   3.921  -8.453  12.174
   98    H3*    A   9           H3*        A   9   2.957  -6.311  13.308
   99   1H2*    A   9          1H2*        A   9   1.902  -5.374  11.407
  100   2H2*    A   9          2H2*        A   9   3.560  -4.987  10.907
  101    H1*    A   9           H1*        A   9   3.701  -7.120   9.621
  102    H8     A   9           H8         A   9  -0.089  -6.136   9.861
  103   1H6     A   9          1H6         A   9   0.337  -6.434   3.580
  104   2H6     A   9          2H6         A   9  -0.714  -5.822   4.790
  105    H2     A   9           H2         A   9   4.249  -7.349   5.202
  106   1H5*    A  10          1H5*        A  10   6.844  -6.152  11.002
  107   2H5*    A  10          2H5*        A  10   8.290  -5.185  11.192
  108    H4*    A  10           H4*        A  10   7.458  -4.288   9.199
  109    H3*    A  10           H3*        A  10   6.360  -2.419  11.298
  110   1H2*    A  10          1H2*        A  10   4.934  -1.650   9.739
  111   2H2*    A  10          2H2*        A  10   6.074  -1.379   8.682
  112    H1*    A  10           H1*        A  10   5.973  -3.703   7.693
  113    H8     A  10           H8         A  10   2.816  -2.913   9.724
  114   1H6     A  10          1H6         A  10  -0.038  -3.135   4.067
  115   2H6     A  10          2H6         A  10  -0.404  -2.661   5.700
  116    H2     A  10           H2         A  10   4.145  -3.615   3.446
  117   1H5*    T  11          1H5*        T  11   8.796  -1.739   7.628
  118   2H5*    T  11          2H5*        T  11  10.053  -0.462   7.831
  119    H4*    T  11           H4*        T  11   9.422  -0.835   5.453
  120    H3*    T  11           H3*        T  11   9.253   1.841   6.488
  121   1H2*    T  11          1H2*        T  11   6.978   2.181   5.962
  122   2H2*    T  11          2H2*        T  11   7.413   2.244   4.323
  123    H1*    T  11           H1*        T  11   7.017  -0.053   3.834
  124    H3     T  11           H3         T  11   2.503   0.257   3.803
  125   1H5M    T  11          1H5M        T  11   2.603   1.372   8.482
  126   2H5M    T  11          2H5M        T  11   4.156   0.718   8.993
  127   3H5M    T  11          3H5M        T  11   2.816  -0.371   8.652
  128    H6     T  11           H6         T  11   5.883   0.587   7.200
  129   1H5*    A  12          1H5*        A  12   8.487   1.675   2.032
  130   2H5*    A  12          2H5*        A  12   9.426   2.837   1.178
  131    H4*    A  12           H4*        A  12   7.430   2.555   0.222
  132    H3*    A  12           H3*        A  12   7.671   5.297   1.540
  133   1H2*    A  12          1H2*        A  12   5.425   5.695   1.872
  134   2H2*    A  12          2H2*        A  12   5.059   5.486   0.256
  135    H1*    A  12           H1*        A  12   4.554   3.122   0.601
  136    H8     A  12           H8         A  12   5.194   3.891   4.177
  137   1H6     A  12          1H6         A  12  -1.178   3.686   4.431
  138   2H6     A  12          2H6         A  12   0.084   3.948   5.478
  139    H2     A  12           H2         A  12   0.144   3.359   0.286
  140   1H5*    G  13          1H5*        G  13   5.410   5.545  -2.214
  141   2H5*    G  13          2H5*        G  13   5.818   6.927  -3.264
  142    H4*    G  13           H4*        G  13   3.432   6.587  -3.121
  143    H3*    G  13           H3*        G  13   4.438   9.156  -1.969
  144   1H2*    G  13          1H2*        G  13   3.005   9.110  -0.230
  145   2H2*    G  13          2H2*        G  13   1.709   9.292  -1.423
  146    H1*    G  13           H1*        G  13   1.315   6.873  -1.342
  147    H8     G  13           H8         G  13   3.687   7.513   1.534
  148    H1     G  13           H1         G  13  -2.582   6.618   2.947
  149   1H2     G  13          1H2         G  13  -3.684   6.659   1.208
  150   2H2     G  13          2H2         G  13  -2.869   6.522  -0.326
  151   1H5*    G  14          1H5*        G  14   0.641   9.259  -4.854
  152   2H5*    G  14          2H5*        G  14   0.208  10.498  -5.999
  153    H4*    G  14           H4*        G  14  -1.468  10.595  -4.361
  154    H3*    G  14           H3*        G  14   0.511  12.855  -3.952
  155   1H2*    G  14          1H2*        G  14  -0.144  13.141  -1.782
  156   2H2*    G  14          2H2*        G  14  -1.791  13.238  -2.185
  157    H1*    G  14           H1*        G  14  -2.127  10.932  -1.916
  158    H8     G  14           H8         G  14   1.451  11.357  -0.470
  159    H1     G  14           H1         G  14  -3.087   9.611   3.751
  160   1H2     G  14          1H2         G  14  -5.009   9.717   2.780
  161   2H2     G  14          2H2         G  14  -5.137   9.884   1.026
  162    H3T    G  14           H3T        G  14  -2.232  12.641  -4.649
  163   1H5*    C  15          1H5*      NPC  15  -9.795 -10.561   2.658
  164   2H5*    C  15          2H5*      NPC  15 -10.536  -8.960   2.667
  165    H4*    C  15           H4*      NPC  15  -9.416  -9.720   4.872
  166    H3*    C  15           H3*      NPC  15  -9.378  -7.044   3.690
  167   1H2*    C  15          1H2*      NPC  15  -7.086  -6.718   3.973
  168   2H2*    C  15          2H2*      NPC  15  -7.379  -6.812   5.697
  169    H1*    C  15           H1*      NPC  15  -6.801  -8.994   5.930
  170    H3     C  15           H3       NPC  15  -2.453  -9.104   5.214
  171   1H4     C  15          1H4       NPC  15  -0.894  -8.855   3.394
  172   2H4     C  15          2H4       NPC  15  -1.588  -8.366   1.880
  173    H5     C  15           H5       NPC  15  -3.833  -8.169   1.394
  174    H6     C  15           H6       NPC  15  -6.166  -8.258   2.367
  175    H5T    C  15           H5T      NPC  15  -8.007  -9.718   1.654
  176   1H5*    T  16          1H5*        T  16  -8.867  -7.474   8.482
  177   2H5*    T  16          2H5*        T  16  -9.904  -6.201   9.166
  178    H4*    T  16           H4*        T  16  -7.860  -6.658  10.541
  179    H3*    T  16           H3*        T  16  -8.557  -4.006   9.669
  180   1H2*    T  16          1H2*        T  16  -6.660  -3.440   8.684
  181   2H2*    T  16          2H2*        T  16  -5.903  -3.384  10.242
  182    H1*    T  16           H1*        T  16  -5.035  -5.465  10.198
  183    H3     T  16           H3         T  16  -1.749  -5.631   7.153
  184   1H5M    T  16          1H5M        T  16  -6.435  -4.508   4.486
  185   2H5M    T  16          2H5M        T  16  -5.027  -5.123   3.601
  186   3H5M    T  16          3H5M        T  16  -5.114  -3.441   4.141
  187    H6     T  16           H6         T  16  -6.471  -4.683   6.916
  188   1H5*    T  17          1H5*        T  17  -4.863  -2.999  12.009
  189   2H5*    T  17          2H5*        T  17  -4.297  -4.689  12.206
  190    H4*    T  17           H4*        T  17  -3.323  -4.113  14.352
  191    H3*    T  17           H3*        T  17  -4.707  -1.904  14.831
  192   1H2*    T  17          1H2*        T  17  -4.393  -1.039  12.573
  193   2H2*    T  17          2H2*        T  17  -3.225  -0.034  13.517
  194    H1*    T  17           H1*        T  17  -1.354  -1.418  12.780
  195    H3     T  17           H3         T  17  -0.011  -2.572   8.633
  196   1H5M    T  17          1H5M        T  17  -5.018  -0.475   8.370
  197   2H5M    T  17          2H5M        T  17  -5.051  -2.133   7.823
  198   3H5M    T  17          3H5M        T  17  -4.154  -0.968   6.908
  199    H6     T  17           H6         T  17  -4.251  -1.108  10.442
  200   1H5*    G  18          1H5*        G  18  -0.104  -1.057  15.943
  201   2H5*    G  18          2H5*        G  18   0.214   0.394  16.961
  202    H4*    G  18           H4*        G  18   1.848   0.235  15.036
  203    H3*    G  18           H3*        G  18   0.168   2.596  15.147
  204   1H2*    G  18          1H2*        G  18   1.113   3.238  12.865
  205   2H2*    G  18          2H2*        G  18   2.468   2.184  13.182
  206    H1*    G  18           H1*        G  18   1.283   0.612  11.826
  207    H8     G  18           H8         G  18  -1.579   2.317  13.782
  208    H1     G  18           H1         G  18  -2.510   1.608   7.441
  209   1H2     G  18          1H2         G  18  -0.896   0.910   6.476
  210   2H2     G  18          2H2         G  18   0.430   0.315   7.403
  211   1H5*    T  19          1H5*        T  19   4.455   2.500  13.813
  212   2H5*    T  19          2H5*        T  19   5.389   3.566  14.743
  213    H4*    T  19           H4*        T  19   6.449   3.582  12.631
  214    H3*    T  19           H3*        T  19   5.232   6.120  13.493
  215   1H2*    T  19          1H2*        T  19   3.710   6.122  11.863
  216   2H2*    T  19          2H2*        T  19   4.857   6.861  10.860
  217    H1*    T  19           H1*        T  19   5.625   4.764   9.963
  218    H3     T  19           H3         T  19   2.600   3.802   6.548
  219   1H5M    T  19          1H5M        T  19  -0.322   5.905  10.176
  220   2H5M    T  19          2H5M        T  19  -0.075   4.526  11.224
  221   3H5M    T  19          3H5M        T  19  -0.977   4.333   9.699
  222    H6     T  19           H6         T  19   2.133   4.813  11.238
  223   1H5*    C  20          1H5*      NPC  20   8.282   5.821  10.031
  224   2H5*    C  20          2H5*      NPC  20   9.433   7.132   9.905
  225    H4*    C  20           H4*      NPC  20   8.825   6.174   7.689
  226    H3*    C  20           H3*      NPC  20   8.361   9.039   8.156
  227   1H2*    C  20          1H2*      NPC  20   6.500   9.180   6.861
  228   2H2*    C  20          2H2*      NPC  20   7.436   8.493   5.499
  229    H1*    C  20           H1*      NPC  20   6.687   6.344   5.822
  230    H3     C  20           H3       NPC  20   2.423   6.917   4.799
  231   1H4     C  20          1H4       NPC  20   0.347   7.276   5.951
  232   2H4     C  20          2H4       NPC  20   0.463   8.064   7.446
  233    H5     C  20           H5       NPC  20   2.632   7.977   8.861
  234    H6     C  20           H6       NPC  20   5.108   7.882   8.598
  235   1H5*    C  21          1H5*      NPC  21   8.116  10.555   4.746
  236   2H5*    C  21          2H5*      NPC  21   8.249   8.984   3.758
  237    H4*    C  21           H4*      NPC  21   9.410  10.248   2.092
  238    H3*    C  21           H3*      NPC  21   9.379  12.449   3.765
  239   1H2*    C  21          1H2*      NPC  21   6.942  13.025   3.697
  240   2H2*    C  21          2H2*      NPC  21   7.248  13.685   2.080
  241    H1*    C  21           H1*      NPC  21   6.300  11.755   1.052
  242    H3     C  21           H3       NPC  21   2.128  11.326   2.458
  243   1H4     C  21          1H4       NPC  21   0.943  10.653   4.320
  244   2H4     C  21          2H4       NPC  21   1.861  10.726   5.776
  245    H5     C  21           H5       NPC  21   4.177  10.607   5.932
  246    H6     C  21           H6       NPC  21   6.324  10.961   4.693
  247    H3T    C  21           H3T      NPC  21  10.435  12.402   1.872
   
  Start of MODEL           4
 Raw file had  247 H/Q atoms
  Start of MODEL    4
    1   1H5*    C   1          1H5*        C   1  -9.583  11.702   9.422
    2   2H5*    C   1          2H5*        C   1  -7.823  11.651   9.354
    3    H4*    C   1           H4*        C   1  -9.537  11.372   6.838
    4    H3*    C   1           H3*        C   1  -9.563   9.316   8.852
    5   1H2*    C   1          1H2*        C   1  -7.402   8.499   8.552
    6   2H2*    C   1          2H2*        C   1  -8.077   7.722   7.176
    7    H1*    C   1           H1*        C   1  -7.447   9.236   5.663
    8   1H4     C   1          1H4         C   1  -1.260   9.579   5.863
    9   2H4     C   1          2H4         C   1  -1.141   9.530   7.629
   10    H5     C   1           H5         C   1  -3.122   9.586   8.938
   11    H6     C   1           H6         C   1  -5.684   9.521   8.828
   12    H5T    C   1           H5T        C   1  -8.776  13.790   9.153
   13   1H5*    C   2          1H5*        C   2 -11.357   8.301   4.395
   14   2H5*    C   2          2H5*        C   2 -12.056   6.717   4.191
   15    H4*    C   2           H4*        C   2 -10.530   7.772   2.327
   16    H3*    C   2           H3*        C   2 -10.929   4.986   2.845
   17   1H2*    C   2          1H2*        C   2  -8.687   4.615   3.521
   18   2H2*    C   2          2H2*        C   2  -8.392   4.567   1.777
   19    H1*    C   2           H1*        C   2  -7.712   6.881   1.776
   20   1H4     C   2          1H4         C   2  -2.458   6.210   5.324
   21   2H4     C   2          2H4         C   2  -3.476   5.923   6.707
   22    H5     C   2           H5         C   2  -5.715   6.042   6.748
   23    H6     C   2           H6         C   2  -7.820   6.081   5.325
   24   1H5*    T   3          1H5*        T   3  -8.683   5.383  -1.670
   25   2H5*    T   3          2H5*        T   3  -9.363   3.981  -2.452
   26    H4*    T   3           H4*        T   3  -6.881   4.246  -2.686
   27    H3*    T   3           H3*        T   3  -8.044   1.660  -1.790
   28   1H2*    T   3          1H2*        T   3  -6.215   1.270  -0.296
   29   2H2*    T   3          2H2*        T   3  -5.175   1.236  -1.710
   30    H1*    T   3           H1*        T   3  -4.664   3.532  -1.487
   31    H3     T   3           H3         T   3  -1.780   3.390   1.995
   32   1H5M    T   3          1H5M        T   3  -5.386   3.157   5.036
   33   2H5M    T   3          2H5M        T   3  -5.813   1.575   4.434
   34   3H5M    T   3          3H5M        T   3  -6.822   2.960   4.026
   35    H6     T   3           H6         T   3  -6.532   2.659   1.500
   36   1H5*    A   4          1H5*        A   4  -4.218   2.172  -3.687
   37   2H5*    A   4          2H5*        A   4  -4.030   1.341  -5.219
   38    H4*    A   4           H4*        A   4  -1.831   1.465  -4.291
   39    H3*    A   4           H3*        A   4  -2.982  -1.297  -3.956
   40   1H2*    A   4          1H2*        A   4  -1.782  -1.663  -2.022
   41   2H2*    A   4          2H2*        A   4  -0.273  -1.261  -2.870
   42    H1*    A   4           H1*        A   4  -0.303   0.925  -2.213
   43    H8     A   4           H8         A   4  -3.423  -0.064  -0.266
   44   1H6     A   4          1H6         A   4   0.358  -0.160   4.787
   45   2H6     A   4          2H6         A   4  -1.270  -0.496   4.239
   46    H2     A   4           H2         A   4   2.872   0.281   1.214
   47   1H5*    T   5          1H5*        T   5   1.409  -0.824  -4.427
   48   2H5*    T   5          2H5*        T   5   1.994  -1.814  -5.759
   49    H4*    T   5           H4*        T   5   3.650  -1.769  -3.996
   50    H3*    T   5           H3*        T   5   2.423  -4.344  -4.704
   51   1H2*    T   5          1H2*        T   5   2.118  -5.076  -2.628
   52   2H2*    T   5          2H2*        T   5   3.878  -5.085  -2.331
   53    H1*    T   5           H1*        T   5   3.831  -3.070  -1.250
   54    H3     T   5           H3         T   5   1.593  -3.538   2.614
   55   1H5M    T   5          1H5M        T   5  -2.508  -3.125   0.154
   56   2H5M    T   5          2H5M        T   5  -2.272  -4.854  -0.078
   57   3H5M    T   5          3H5M        T   5  -2.096  -3.759  -1.441
   58    H6     T   5           H6         T   5   0.285  -3.643  -2.052
   59   1H5*    T   6          1H5*        T   6   6.555  -4.777  -2.884
   60   2H5*    T   6          2H5*        T   6   7.562  -5.860  -3.821
   61    H4*    T   6           H4*        T   6   7.821  -6.579  -1.573
   62    H3*    T   6           H3*        T   6   5.901  -8.328  -3.131
   63   1H2*    T   6          1H2*        T   6   4.871  -9.180  -1.371
   64   2H2*    T   6          2H2*        T   6   6.354  -9.438  -0.481
   65    H1*    T   6           H1*        T   6   6.237  -7.493   0.666
   66    H3     T   6           H3         T   6   2.504  -6.829   3.025
   67   1H5M    T   6          1H5M        T   6   1.039  -7.039  -2.264
   68   2H5M    T   6          2H5M        T   6  -0.055  -6.444  -1.023
   69   3H5M    T   6          3H5M        T   6   0.212  -8.163  -1.213
   70    H6     T   6           H6         T   6   3.399  -7.425  -1.690
   71   1H5*    C   7          1H5*        C   7   9.153 -10.321  -0.676
   72   2H5*    C   7          2H5*        C   7   9.592 -11.996  -0.997
   73    H4*    C   7           H4*        C   7   9.212 -11.624   1.434
   74    H3*    C   7           H3*        C   7   7.091 -13.321   0.099
   75   1H2*    C   7          1H2*        C   7   5.957 -13.515   2.208
   76   2H2*    C   7          2H2*        C   7   7.391 -13.118   3.120
   77    H1*    C   7           H1*        C   7   6.812 -10.951   3.167
   78   1H4     C   7          1H4         C   7   0.766  -9.987   2.185
   79   2H4     C   7          2H4         C   7   0.768 -10.443   0.478
   80    H5     C   7           H5         C   7   2.811 -11.037  -0.546
   81    H6     C   7           H6         C   7   5.277 -11.512  -0.161
   82    H3T    C   7           H3T        C   7   9.187 -13.819   1.950
   83   1H5*    G   8          1H5*        G   8  -3.781 -11.241  11.387
   84   2H5*    G   8          2H5*        G   8  -3.308 -12.936  11.207
   85    H4*    G   8           H4*        G   8  -0.916 -12.257  11.819
   86    H3*    G   8           H3*        G   8  -2.259  -9.595  12.311
   87   1H2*    G   8          1H2*        G   8  -1.333  -8.656  10.473
   88   2H2*    G   8          2H2*        G   8   0.208  -8.808  11.227
   89    H1*    G   8           H1*        G   8   0.504 -10.845   9.901
   90    H8     G   8           H8         G   8  -2.622  -9.087   8.373
   91    H1     G   8           H1         G   8   2.158 -10.520   4.340
   92   1H2     G   8          1H2         G   8   3.824 -11.332   5.433
   93   2H2     G   8          2H2         G   8   3.602 -11.869   7.079
   94    H5T    G   8           H5T        G   8  -2.550 -11.556  13.498
   95   1H5*    A   9          1H5*        A   9   2.115  -9.758  12.763
   96   2H5*    A   9          2H5*        A   9   2.853  -8.684  13.969
   97    H4*    A   9           H4*        A   9   4.068  -8.435  11.944
   98    H3*    A   9           H3*        A   9   2.966  -6.357  13.151
   99   1H2*    A   9          1H2*        A   9   1.955  -5.399  11.269
  100   2H2*    A   9          2H2*        A   9   3.603  -5.043  10.672
  101    H1*    A   9           H1*        A   9   3.697  -7.184   9.433
  102    H8     A   9           H8         A   9  -0.132  -6.212   9.835
  103   1H6     A   9          1H6         A   9   0.086  -6.477   3.549
  104   2H6     A   9          2H6         A   9  -0.952  -5.896   4.790
  105    H2     A   9           H2         A   9   4.051  -7.368   5.016
  106   1H5*    A  10          1H5*        A  10   6.962  -5.872  10.881
  107   2H5*    A  10          2H5*        A  10   8.309  -4.783  11.165
  108    H4*    A  10           H4*        A  10   7.441  -3.940   9.135
  109    H3*    A  10           H3*        A  10   6.319  -2.235  11.367
  110   1H2*    A  10          1H2*        A  10   4.739  -1.518   9.975
  111   2H2*    A  10          2H2*        A  10   5.762  -1.011   8.910
  112    H1*    A  10           H1*        A  10   5.856  -3.305   7.732
  113    H8     A  10           H8         A  10   2.647  -2.813   9.852
  114   1H6     A  10          1H6         A  10  -0.165  -3.367   4.187
  115   2H6     A  10          2H6         A  10  -0.574  -2.896   5.817
  116    H2     A  10           H2         A  10   4.046  -3.500   3.574
  117   1H5*    T  11          1H5*        T  11   8.890  -1.307   7.863
  118   2H5*    T  11          2H5*        T  11  10.022   0.012   8.102
  119    H4*    T  11           H4*        T  11   9.611  -0.480   5.736
  120    H3*    T  11           H3*        T  11   9.240   2.202   6.653
  121   1H2*    T  11          1H2*        T  11   6.985   2.430   5.920
  122   2H2*    T  11          2H2*        T  11   7.566   2.438   4.315
  123    H1*    T  11           H1*        T  11   7.163   0.138   3.929
  124    H3     T  11           H3         T  11   2.653   0.151   3.877
  125   1H5M    T  11          1H5M        T  11   2.723   1.445   8.584
  126   2H5M    T  11          2H5M        T  11   4.270   0.779   9.118
  127   3H5M    T  11          3H5M        T  11   2.923  -0.271   8.743
  128    H6     T  11           H6         T  11   6.026   0.829   7.275
  129   1H5*    A  12          1H5*        A  12   8.864   1.984   2.173
  130   2H5*    A  12          2H5*        A  12   9.732   3.259   1.347
  131    H4*    A  12           H4*        A  12   7.721   2.795   0.364
  132    H3*    A  12           H3*        A  12   7.894   5.601   1.544
  133   1H2*    A  12          1H2*        A  12   5.612   5.897   1.924
  134   2H2*    A  12          2H2*        A  12   5.260   5.643   0.288
  135    H1*    A  12           H1*        A  12   4.828   3.258   0.655
  136    H8     A  12           H8         A  12   5.315   4.101   4.272
  137   1H6     A  12          1H6         A  12  -1.046   3.625   4.317
  138   2H6     A  12          2H6         A  12   0.184   3.939   5.444
  139    H2     A  12           H2         A  12   0.281   3.384   0.284
  140   1H5*    G  13          1H5*        G  13   5.528   5.555  -2.089
  141   2H5*    G  13          2H5*        G  13   5.862   6.876  -3.240
  142    H4*    G  13           H4*        G  13   3.517   6.535  -3.089
  143    H3*    G  13           H3*        G  13   4.483   9.118  -1.973
  144   1H2*    G  13          1H2*        G  13   2.990   9.102  -0.239
  145   2H2*    G  13          2H2*        G  13   1.741   9.295  -1.431
  146    H1*    G  13           H1*        G  13   1.345   6.863  -1.379
  147    H8     G  13           H8         G  13   3.670   7.553   1.569
  148    H1     G  13           H1         G  13  -2.572   6.487   2.935
  149   1H2     G  13          1H2         G  13  -3.691   6.411   1.215
  150   2H2     G  13          2H2         G  13  -2.881   6.358  -0.320
  151   1H5*    G  14          1H5*        G  14   0.713   9.092  -4.691
  152   2H5*    G  14          2H5*        G  14   0.232  10.219  -5.901
  153    H4*    G  14           H4*        G  14  -1.431  10.513  -4.308
  154    H3*    G  14           H3*        G  14   0.670  12.637  -3.750
  155   1H2*    G  14          1H2*        G  14  -0.194  13.062  -1.675
  156   2H2*    G  14          2H2*        G  14  -1.831  13.067  -2.256
  157    H1*    G  14           H1*        G  14  -2.139  10.815  -1.861
  158    H8     G  14           H8         G  14   1.406  11.276  -0.404
  159    H1     G  14           H1         G  14  -3.080   9.415   3.771
  160   1H2     G  14          1H2         G  14  -5.034   9.417   2.792
  161   2H2     G  14          2H2         G  14  -5.101   9.571   1.041
  162    H3T    G  14           H3T        G  14  -2.034  12.713  -4.567
  163   1H5*    C  15          1H5*      NPC  15 -10.435 -10.417   3.085
  164   2H5*    C  15          2H5*      NPC  15 -10.985  -8.754   3.062
  165    H4*    C  15           H4*      NPC  15  -9.808  -9.611   5.229
  166    H3*    C  15           H3*      NPC  15  -9.767  -6.972   4.029
  167   1H2*    C  15          1H2*      NPC  15  -7.453  -6.791   3.959
  168   2H2*    C  15          2H2*      NPC  15  -7.544  -6.677   5.735
  169    H1*    C  15           H1*      NPC  15  -7.024  -8.891   6.045
  170    H3     C  15           H3       NPC  15  -2.721  -8.915   4.966
  171   1H4     C  15          1H4       NPC  15  -1.357  -8.935   2.959
  172   2H4     C  15          2H4       NPC  15  -2.203  -8.608   1.491
  173    H5     C  15           H5       NPC  15  -4.467  -8.568   1.228
  174    H6     C  15           H6       NPC  15  -6.725  -8.510   2.395
  175    H5T    C  15           H5T      NPC  15  -8.609  -9.773   1.969
  176   1H5*    T  16          1H5*        T  16  -8.761  -7.407   8.512
  177   2H5*    T  16          2H5*        T  16  -9.908  -6.398   9.356
  178    H4*    T  16           H4*        T  16  -7.979  -6.724  10.725
  179    H3*    T  16           H3*        T  16  -8.662  -4.039  10.044
  180   1H2*    T  16          1H2*        T  16  -6.821  -3.464   8.924
  181   2H2*    T  16          2H2*        T  16  -6.010  -3.331  10.464
  182    H1*    T  16           H1*        T  16  -5.041  -5.414  10.336
  183    H3     T  16           H3         T  16  -1.933  -5.653   7.153
  184   1H5M    T  16          1H5M        T  16  -6.786  -4.686   4.704
  185   2H5M    T  16          2H5M        T  16  -5.395  -5.188   3.758
  186   3H5M    T  16          3H5M        T  16  -5.559  -3.514   4.302
  187    H6     T  16           H6         T  16  -6.692  -4.683   7.156
  188   1H5*    T  17          1H5*        T  17  -5.636  -2.715  12.507
  189   2H5*    T  17          2H5*        T  17  -4.657  -4.108  11.979
  190    H4*    T  17           H4*        T  17  -3.441  -3.805  14.314
  191    H3*    T  17           H3*        T  17  -4.869  -1.552  14.790
  192   1H2*    T  17          1H2*        T  17  -4.735  -0.824  12.435
  193   2H2*    T  17          2H2*        T  17  -3.559   0.246  13.268
  194    H1*    T  17           H1*        T  17  -1.663  -1.179  12.649
  195    H3     T  17           H3         T  17  -0.251  -2.608   8.692
  196   1H5M    T  17          1H5M        T  17  -5.575  -1.614   8.180
  197   2H5M    T  17          2H5M        T  17  -4.573  -1.845   6.763
  198   3H5M    T  17          3H5M        T  17  -4.736  -0.250   7.497
  199    H6     T  17           H6         T  17  -4.525  -0.998  10.281
  200   1H5*    G  18          1H5*        G  18  -0.249  -0.906  15.836
  201   2H5*    G  18          2H5*        G  18   0.128   0.458  16.913
  202    H4*    G  18           H4*        G  18   1.823   0.311  15.058
  203    H3*    G  18           H3*        G  18   0.155   2.710  15.102
  204   1H2*    G  18          1H2*        G  18   1.112   3.289  12.801
  205   2H2*    G  18          2H2*        G  18   2.477   2.259  13.162
  206    H1*    G  18           H1*        G  18   1.300   0.676  11.794
  207    H8     G  18           H8         G  18  -1.577   2.374  13.721
  208    H1     G  18           H1         G  18  -2.447   1.614   7.371
  209   1H2     G  18          1H2         G  18  -0.963   0.880   6.407
  210   2H2     G  18          2H2         G  18   0.486   0.444   7.236
  211   1H5*    T  19          1H5*        T  19   4.372   2.564  13.753
  212   2H5*    T  19          2H5*        T  19   5.308   3.654  14.769
  213    H4*    T  19           H4*        T  19   6.449   3.588  12.820
  214    H3*    T  19           H3*        T  19   5.433   6.182  13.411
  215   1H2*    T  19          1H2*        T  19   3.846   6.176  11.794
  216   2H2*    T  19          2H2*        T  19   5.032   6.893  10.817
  217    H1*    T  19           H1*        T  19   5.811   4.814   9.927
  218    H3     T  19           H3         T  19   2.721   3.737   6.529
  219   1H5M    T  19          1H5M        T  19  -0.013   5.789  10.490
  220   2H5M    T  19          2H5M        T  19  -0.032   4.148  11.052
  221   3H5M    T  19          3H5M        T  19  -0.849   4.557   9.511
  222    H6     T  19           H6         T  19   2.292   4.816  11.210
  223   1H5*    C  20          1H5*      NPC  20   8.437   5.692   9.794
  224   2H5*    C  20          2H5*      NPC  20   9.577   7.001   9.703
  225    H4*    C  20           H4*      NPC  20   8.846   6.131   7.429
  226    H3*    C  20           H3*      NPC  20   8.540   9.006   8.143
  227   1H2*    C  20          1H2*      NPC  20   6.646   9.319   6.961
  228   2H2*    C  20          2H2*      NPC  20   7.483   8.704   5.498
  229    H1*    C  20           H1*      NPC  20   6.729   6.558   5.721
  230    H3     C  20           H3       NPC  20   2.456   7.090   4.755
  231   1H4     C  20          1H4       NPC  20   0.373   7.347   5.954
  232   2H4     C  20          2H4       NPC  20   0.548   8.075   7.486
  233    H5     C  20           H5       NPC  20   2.740   8.002   8.880
  234    H6     C  20           H6       NPC  20   5.144   7.958   8.560
  235   1H5*    C  21          1H5*      NPC  21   8.206  10.786   4.703
  236   2H5*    C  21          2H5*      NPC  21   8.306   9.161   3.830
  237    H4*    C  21           H4*      NPC  21   9.414  10.248   2.059
  238    H3*    C  21           H3*      NPC  21   9.495  12.559   3.508
  239   1H2*    C  21          1H2*      NPC  21   7.046  13.068   3.677
  240   2H2*    C  21          2H2*      NPC  21   7.232  13.722   2.027
  241    H1*    C  21           H1*      NPC  21   6.292  11.764   1.052
  242    H3     C  21           H3       NPC  21   2.168  11.143   2.438
  243   1H4     C  21          1H4       NPC  21   0.978  10.442   4.337
  244   2H4     C  21          2H4       NPC  21   1.861  10.608   5.796
  245    H5     C  21           H5       NPC  21   4.195  10.651   5.976
  246    H6     C  21           H6       NPC  21   6.350  11.080   4.752
  247    H3T    C  21           H3T      NPC  21  10.312  12.292   1.431
   
  Start of MODEL           5
 Raw file had  247 H/Q atoms
  Start of MODEL    5
    1   1H5*    C   1          1H5*        C   1  -9.120  11.491   9.500
    2   2H5*    C   1          2H5*        C   1  -7.500  10.872   9.282
    3    H4*    C   1           H4*        C   1  -9.504  11.317   7.042
    4    H3*    C   1           H3*        C   1  -9.587   9.071   8.714
    5   1H2*    C   1          1H2*        C   1  -7.470   8.165   8.320
    6   2H2*    C   1          2H2*        C   1  -8.201   7.492   6.933
    7    H1*    C   1           H1*        C   1  -7.426   9.005   5.441
    8   1H4     C   1          1H4         C   1  -1.299   9.671   5.808
    9   2H4     C   1          2H4         C   1  -1.194   9.521   7.576
   10    H5     C   1           H5         C   1  -3.165   9.279   8.837
   11    H6     C   1           H6         C   1  -5.709   9.136   8.684
   12    H5T    C   1           H5T        C   1  -7.601  13.161   9.368
   13   1H5*    C   2          1H5*        C   2 -10.815   8.715   4.194
   14   2H5*    C   2          2H5*        C   2 -11.963   7.502   3.724
   15    H4*    C   2           H4*        C   2 -10.194   8.007   2.005
   16    H3*    C   2           H3*        C   2 -10.684   5.240   2.783
   17   1H2*    C   2          1H2*        C   2  -8.461   4.667   3.081
   18   2H2*    C   2          2H2*        C   2  -8.236   4.939   1.357
   19    H1*    C   2           H1*        C   2  -7.514   7.114   1.581
   20   1H4     C   2          1H4         C   2  -2.417   6.396   5.386
   21   2H4     C   2          2H4         C   2  -3.543   5.928   6.655
   22    H5     C   2           H5         C   2  -5.692   5.808   6.537
   23    H6     C   2           H6         C   2  -7.746   5.891   5.072
   24   1H5*    T   3          1H5*        T   3  -8.488   5.743  -1.416
   25   2H5*    T   3          2H5*        T   3  -9.183   4.599  -2.564
   26    H4*    T   3           H4*        T   3  -6.726   4.630  -2.776
   27    H3*    T   3           H3*        T   3  -7.991   2.104  -1.869
   28   1H2*    T   3          1H2*        T   3  -6.143   1.457  -0.572
   29   2H2*    T   3          2H2*        T   3  -5.117   1.606  -1.988
   30    H1*    T   3           H1*        T   3  -4.488   3.829  -1.510
   31    H3     T   3           H3         T   3  -1.902   3.377   2.092
   32   1H5M    T   3          1H5M        T   3  -6.300   1.277   3.882
   33   2H5M    T   3          2H5M        T   3  -6.977   2.902   3.875
   34   3H5M    T   3          3H5M        T   3  -5.615   2.543   4.913
   35    H6     T   3           H6         T   3  -6.632   2.755   1.294
   36   1H5*    A   4          1H5*        A   4  -4.364   2.168  -4.245
   37   2H5*    A   4          2H5*        A   4  -4.199   1.009  -5.535
   38    H4*    A   4           H4*        A   4  -2.033   1.450  -4.446
   39    H3*    A   4           H3*        A   4  -3.089  -1.348  -4.091
   40   1H2*    A   4          1H2*        A   4  -1.816  -1.666  -2.144
   41   2H2*    A   4          2H2*        A   4  -0.379  -1.067  -2.970
   42    H1*    A   4           H1*        A   4  -0.629   1.101  -2.290
   43    H8     A   4           H8         A   4  -3.723  -0.037  -0.388
   44   1H6     A   4          1H6         A   4   0.053  -0.111   4.634
   45   2H6     A   4          2H6         A   4  -1.573  -0.493   4.092
   46    H2     A   4           H2         A   4   2.594   0.264   1.073
   47   1H5*    T   5          1H5*        T   5   1.402  -0.711  -4.390
   48   2H5*    T   5          2H5*        T   5   1.940  -1.645  -5.775
   49    H4*    T   5           H4*        T   5   3.709  -1.643  -4.128
   50    H3*    T   5           H3*        T   5   2.421  -4.185  -4.805
   51   1H2*    T   5          1H2*        T   5   2.127  -4.948  -2.734
   52   2H2*    T   5          2H2*        T   5   3.893  -5.011  -2.463
   53    H1*    T   5           H1*        T   5   3.888  -3.020  -1.315
   54    H3     T   5           H3         T   5   1.561  -3.510   2.517
   55   1H5M    T   5          1H5M        T   5  -2.426  -2.800  -0.214
   56   2H5M    T   5          2H5M        T   5  -2.323  -4.545  -0.053
   57   3H5M    T   5          3H5M        T   5  -1.997  -3.814  -1.610
   58    H6     T   5           H6         T   5   0.339  -3.441  -2.158
   59   1H5*    T   6          1H5*        T   6   6.530  -4.736  -2.828
   60   2H5*    T   6          2H5*        T   6   7.506  -5.714  -3.955
   61    H4*    T   6           H4*        T   6   7.934  -6.630  -1.726
   62    H3*    T   6           H3*        T   6   6.160  -8.287  -3.490
   63   1H2*    T   6          1H2*        T   6   4.880  -9.167  -1.889
   64   2H2*    T   6          2H2*        T   6   6.295  -9.671  -0.951
   65    H1*    T   6           H1*        T   6   6.321  -7.867   0.390
   66    H3     T   6           H3         T   6   2.662  -6.936   2.791
   67   1H5M    T   6          1H5M        T   6   1.132  -7.456  -2.447
   68   2H5M    T   6          2H5M        T   6   0.440  -6.090  -1.555
   69   3H5M    T   6          3H5M        T   6  -0.002  -7.723  -1.100
   70    H6     T   6           H6         T   6   3.494  -7.436  -1.909
   71   1H5*    C   7          1H5*        C   7   8.730  -9.911  -0.427
   72   2H5*    C   7          2H5*        C   7   9.734 -11.275  -0.894
   73    H4*    C   7           H4*        C   7   9.170 -11.658   1.400
   74    H3*    C   7           H3*        C   7   7.233 -13.246  -0.330
   75   1H2*    C   7          1H2*        C   7   6.025 -13.902   1.598
   76   2H2*    C   7          2H2*        C   7   7.420 -13.724   2.649
   77    H1*    C   7           H1*        C   7   6.842 -11.621   3.202
   78   1H4     C   7          1H4         C   7   0.801 -10.255   2.492
   79   2H4     C   7          2H4         C   7   0.809 -10.466   0.726
   80    H5     C   7           H5         C   7   2.851 -10.813  -0.393
   81    H6     C   7           H6         C   7   5.245 -11.473  -0.103
   82    H3T    C   7           H3T        C   7   9.240 -13.985   1.516
   83   1H5*    G   8          1H5*        G   8  -4.003 -11.354  11.678
   84   2H5*    G   8          2H5*        G   8  -3.581 -13.031  11.496
   85    H4*    G   8           H4*        G   8  -1.198 -12.468  12.202
   86    H3*    G   8           H3*        G   8  -2.377  -9.732  12.586
   87   1H2*    G   8          1H2*        G   8  -1.532  -8.943  10.627
   88   2H2*    G   8          2H2*        G   8   0.025  -9.038  11.380
   89    H1*    G   8           H1*        G   8   0.352 -11.194  10.261
   90    H8     G   8           H8         G   8  -2.719  -9.569   8.503
   91    H1     G   8           H1         G   8   2.306 -10.757   4.686
   92   1H2     G   8          1H2         G   8   3.901 -11.643   5.792
   93   2H2     G   8          2H2         G   8   3.790 -11.863   7.523
   94    H5T    G   8           H5T        G   8  -3.282 -11.505  13.877
   95   1H5*    A   9          1H5*        A   9   1.932  -9.959  12.745
   96   2H5*    A   9          2H5*        A   9   2.830  -8.921  13.864
   97    H4*    A   9           H4*        A   9   3.871  -8.664  11.799
   98    H3*    A   9           H3*        A   9   2.751  -6.510  12.854
   99   1H2*    A   9          1H2*        A   9   1.821  -5.740  10.863
  100   2H2*    A   9          2H2*        A   9   3.510  -5.436  10.273
  101    H1*    A   9           H1*        A   9   3.555  -7.764   9.290
  102    H8     A   9           H8         A   9  -0.214  -6.733   9.583
  103   1H6     A   9          1H6         A   9   0.206  -6.473   3.318
  104   2H6     A   9          2H6         A   9  -0.850  -6.055   4.633
  105    H2     A   9           H2         A   9   4.222  -7.332   4.859
  106   1H5*    A  10          1H5*        A  10   6.757  -5.989  10.800
  107   2H5*    A  10          2H5*        A  10   8.103  -4.939  11.191
  108    H4*    A  10           H4*        A  10   7.338  -4.025   9.136
  109    H3*    A  10           H3*        A  10   6.208  -2.303  11.328
  110   1H2*    A  10          1H2*        A  10   4.630  -1.564   9.844
  111   2H2*    A  10          2H2*        A  10   5.691  -1.066   8.836
  112    H1*    A  10           H1*        A  10   5.797  -3.338   7.644
  113    H8     A  10           H8         A  10   2.609  -3.043   9.775
  114   1H6     A  10          1H6         A  10  -0.261  -3.426   4.107
  115   2H6     A  10          2H6         A  10  -0.674  -3.066   5.771
  116    H2     A  10           H2         A  10   3.978  -3.425   3.492
  117   1H5*    T  11          1H5*        T  11   8.894  -1.251   7.848
  118   2H5*    T  11          2H5*        T  11   9.861   0.217   7.980
  119    H4*    T  11           H4*        T  11   9.233  -0.454   5.629
  120    H3*    T  11           H3*        T  11   8.859   2.254   6.588
  121   1H2*    T  11          1H2*        T  11   6.616   2.394   5.815
  122   2H2*    T  11          2H2*        T  11   7.172   2.350   4.214
  123    H1*    T  11           H1*        T  11   6.883  -0.007   3.971
  124    H3     T  11           H3         T  11   2.371   0.219   3.778
  125   1H5M    T  11          1H5M        T  11   2.146   1.382   8.396
  126   2H5M    T  11          2H5M        T  11   3.838   1.300   8.923
  127   3H5M    T  11          3H5M        T  11   2.891  -0.171   8.784
  128    H6     T  11           H6         T  11   5.645   0.837   7.219
  129   1H5*    A  12          1H5*        A  12   8.525   1.893   2.264
  130   2H5*    A  12          2H5*        A  12   9.425   3.067   1.357
  131    H4*    A  12           H4*        A  12   7.458   2.721   0.388
  132    H3*    A  12           H3*        A  12   7.715   5.484   1.655
  133   1H2*    A  12          1H2*        A  12   5.452   5.854   2.003
  134   2H2*    A  12          2H2*        A  12   5.110   5.661   0.380
  135    H1*    A  12           H1*        A  12   4.562   3.294   0.691
  136    H8     A  12           H8         A  12   5.084   4.090   4.341
  137   1H6     A  12          1H6         A  12  -1.305   3.573   4.405
  138   2H6     A  12          2H6         A  12  -0.100   4.074   5.485
  139    H2     A  12           H2         A  12   0.088   3.496   0.294
  140   1H5*    G  13          1H5*        G  13   5.503   5.539  -1.852
  141   2H5*    G  13          2H5*        G  13   5.894   6.628  -3.184
  142    H4*    G  13           H4*        G  13   3.567   6.505  -3.008
  143    H3*    G  13           H3*        G  13   4.588   9.125  -2.032
  144   1H2*    G  13          1H2*        G  13   3.125   9.234  -0.269
  145   2H2*    G  13          2H2*        G  13   1.870   9.417  -1.450
  146    H1*    G  13           H1*        G  13   1.409   7.003  -1.304
  147    H8     G  13           H8         G  13   3.743   7.757   1.632
  148    H1     G  13           H1         G  13  -2.501   6.709   2.971
  149   1H2     G  13          1H2         G  13  -3.593   6.664   1.181
  150   2H2     G  13          2H2         G  13  -2.737   6.529  -0.336
  151   1H5*    G  14          1H5*        G  14   0.691   9.119  -4.627
  152   2H5*    G  14          2H5*        G  14   0.249  10.253  -5.890
  153    H4*    G  14           H4*        G  14  -1.330  10.734  -4.264
  154    H3*    G  14           H3*        G  14   0.912  12.719  -3.933
  155   1H2*    G  14          1H2*        G  14   0.274  13.207  -1.751
  156   2H2*    G  14          2H2*        G  14  -1.402  13.423  -2.236
  157    H1*    G  14           H1*        G  14  -1.961  11.256  -1.875
  158    H8     G  14           H8         G  14   1.588  11.413  -0.372
  159    H1     G  14           H1         G  14  -3.053   9.809   3.748
  160   1H2     G  14          1H2         G  14  -5.007   9.880   2.695
  161   2H2     G  14          2H2         G  14  -5.059  10.119   0.956
  162    H3T    G  14           H3T        G  14  -1.826  12.927  -4.529
  163   1H5*    C  15          1H5*      NPC  15  -9.729 -10.726   3.089
  164   2H5*    C  15          2H5*      NPC  15 -10.626  -9.198   3.249
  165    H4*    C  15           H4*      NPC  15  -9.271  -9.921   5.321
  166    H3*    C  15           H3*      NPC  15  -9.593  -7.256   4.221
  167   1H2*    C  15          1H2*      NPC  15  -7.346  -6.815   3.984
  168   2H2*    C  15          2H2*      NPC  15  -7.317  -6.704   5.732
  169    H1*    C  15           H1*      NPC  15  -6.601  -8.878   6.057
  170    H3     C  15           H3       NPC  15  -2.430  -9.114   5.031
  171   1H4     C  15          1H4       NPC  15  -0.986  -9.019   3.059
  172   2H4     C  15          2H4       NPC  15  -1.710  -8.447   1.586
  173    H5     C  15           H5       NPC  15  -4.010  -8.291   1.241
  174    H6     C  15           H6       NPC  15  -6.290  -8.329   2.400
  175    H5T    C  15           H5T      NPC  15  -8.135  -9.574   2.001
  176   1H5*    T  16          1H5*        T  16  -8.716  -7.610   8.967
  177   2H5*    T  16          2H5*        T  16  -9.796  -6.528   9.722
  178    H4*    T  16           H4*        T  16  -7.738  -6.748  11.042
  179    H3*    T  16           H3*        T  16  -8.532  -4.127  10.129
  180   1H2*    T  16          1H2*        T  16  -6.677  -3.532   9.113
  181   2H2*    T  16          2H2*        T  16  -5.845  -3.421  10.625
  182    H1*    T  16           H1*        T  16  -4.919  -5.535  10.477
  183    H3     T  16           H3         T  16  -1.879  -5.972   7.227
  184   1H5M    T  16          1H5M        T  16  -6.656  -4.580   4.896
  185   2H5M    T  16          2H5M        T  16  -5.347  -5.243   3.926
  186   3H5M    T  16          3H5M        T  16  -5.305  -3.560   4.484
  187    H6     T  16           H6         T  16  -6.556  -4.750   7.317
  188   1H5*    T  17          1H5*        T  17  -5.237  -2.571  12.408
  189   2H5*    T  17          2H5*        T  17  -4.405  -4.100  12.226
  190    H4*    T  17           H4*        T  17  -3.283  -3.628  14.479
  191    H3*    T  17           H3*        T  17  -4.710  -1.397  14.900
  192   1H2*    T  17          1H2*        T  17  -4.508  -0.600  12.587
  193   2H2*    T  17          2H2*        T  17  -3.289   0.396  13.453
  194    H1*    T  17           H1*        T  17  -1.429  -1.033  12.692
  195    H3     T  17           H3         T  17  -0.286  -2.758   8.703
  196   1H5M    T  17          1H5M        T  17  -5.436  -2.024   8.100
  197   2H5M    T  17          2H5M        T  17  -4.378  -1.425   6.812
  198   3H5M    T  17          3H5M        T  17  -5.002  -0.326   8.052
  199    H6     T  17           H6         T  17  -4.414  -0.959  10.440
  200   1H5*    G  18          1H5*        G  18  -0.215  -0.746  16.104
  201   2H5*    G  18          2H5*        G  18   0.234   0.697  17.161
  202    H4*    G  18           H4*        G  18   1.806   0.387  15.187
  203    H3*    G  18           H3*        G  18   0.301   2.907  15.270
  204   1H2*    G  18          1H2*        G  18   1.277   3.371  12.914
  205   2H2*    G  18          2H2*        G  18   2.540   2.243  13.275
  206    H1*    G  18           H1*        G  18   1.231   0.663  12.013
  207    H8     G  18           H8         G  18  -1.506   2.675  13.903
  208    H1     G  18           H1         G  18  -2.506   1.655   7.586
  209   1H2     G  18          1H2         G  18  -0.803   0.614   6.726
  210   2H2     G  18          2H2         G  18   0.403   0.075   7.862
  211   1H5*    T  19          1H5*        T  19   4.432   2.603  13.722
  212   2H5*    T  19          2H5*        T  19   5.466   3.596  14.634
  213    H4*    T  19           H4*        T  19   6.364   3.617  12.461
  214    H3*    T  19           H3*        T  19   5.440   6.203  13.429
  215   1H2*    T  19          1H2*        T  19   3.688   6.278  11.939
  216   2H2*    T  19          2H2*        T  19   4.798   7.054  10.906
  217    H1*    T  19           H1*        T  19   5.523   4.939   9.942
  218    H3     T  19           H3         T  19   2.448   4.055   6.548
  219   1H5M    T  19          1H5M        T  19  -0.233   6.048  10.669
  220   2H5M    T  19          2H5M        T  19  -0.310   4.387  11.111
  221   3H5M    T  19          3H5M        T  19  -1.151   4.949   9.629
  222    H6     T  19           H6         T  19   2.031   5.049  11.260
  223   1H5*    C  20          1H5*      NPC  20   8.384   5.794   9.948
  224   2H5*    C  20          2H5*      NPC  20   9.657   6.933   9.779
  225    H4*    C  20           H4*      NPC  20   8.819   6.116   7.564
  226    H3*    C  20           H3*      NPC  20   8.460   9.042   8.172
  227   1H2*    C  20          1H2*      NPC  20   6.659   9.264   6.848
  228   2H2*    C  20          2H2*      NPC  20   7.544   8.494   5.507
  229    H1*    C  20           H1*      NPC  20   6.675   6.372   5.936
  230    H3     C  20           H3       NPC  20   2.459   7.128   4.823
  231   1H4     C  20          1H4       NPC  20   0.378   7.541   5.955
  232   2H4     C  20          2H4       NPC  20   0.520   8.352   7.451
  233    H5     C  20           H5       NPC  20   2.683   8.222   8.906
  234    H6     C  20           H6       NPC  20   5.132   8.120   8.601
  235   1H5*    C  21          1H5*      NPC  21   8.296  10.836   4.689
  236   2H5*    C  21          2H5*      NPC  21   8.260   9.209   3.885
  237    H4*    C  21           H4*      NPC  21   9.548  10.209   2.071
  238    H3*    C  21           H3*      NPC  21   9.697  12.502   3.441
  239   1H2*    C  21          1H2*      NPC  21   7.204  12.920   3.707
  240   2H2*    C  21          2H2*      NPC  21   7.364  13.770   2.126
  241    H1*    C  21           H1*      NPC  21   6.510  11.831   0.962
  242    H3     C  21           H3       NPC  21   2.310  11.677   2.309
  243   1H4     C  21          1H4       NPC  21   1.042  10.883   3.886
  244   2H4     C  21          2H4       NPC  21   1.774  10.811   5.438
  245    H5     C  21           H5       NPC  21   4.177  10.484   5.696
  246    H6     C  21           H6       NPC  21   6.419  10.837   4.557
  247    H3T    C  21           H3T      NPC  21  10.296  12.183   1.213
   
  Start of MODEL           6
 Raw file had  247 H/Q atoms
  Start of MODEL    6
    1   1H5*    C   1          1H5*        C   1  -9.131  11.758   9.336
    2   2H5*    C   1          2H5*        C   1  -7.461  11.189   9.262
    3    H4*    C   1           H4*        C   1  -9.475  11.198   6.949
    4    H3*    C   1           H3*        C   1  -9.324   9.138   8.889
    5   1H2*    C   1          1H2*        C   1  -7.219   8.234   8.420
    6   2H2*    C   1          2H2*        C   1  -7.966   7.508   7.072
    7    H1*    C   1           H1*        C   1  -7.272   8.982   5.536
    8   1H4     C   1          1H4         C   1  -1.193  10.007   5.717
    9   2H4     C   1          2H4         C   1  -1.038   9.939   7.491
   10    H5     C   1           H5         C   1  -2.968   9.497   8.787
   11    H6     C   1           H6         C   1  -5.480   9.234   8.723
   12    H5T    C   1           H5T        C   1  -7.832  13.504   8.935
   13   1H5*    C   2          1H5*        C   2 -10.875   8.520   4.550
   14   2H5*    C   2          2H5*        C   2 -11.899   7.169   4.130
   15    H4*    C   2           H4*        C   2 -10.317   8.022   2.311
   16    H3*    C   2           H3*        C   2 -10.720   5.216   2.872
   17   1H2*    C   2          1H2*        C   2  -8.487   4.716   3.286
   18   2H2*    C   2          2H2*        C   2  -8.253   4.881   1.538
   19    H1*    C   2           H1*        C   2  -7.538   7.140   1.718
   20   1H4     C   2          1H4         C   2  -2.246   6.573   5.183
   21   2H4     C   2          2H4         C   2  -3.249   6.187   6.562
   22    H5     C   2           H5         C   2  -5.441   5.941   6.589
   23    H6     C   2           H6         C   2  -7.557   5.906   5.196
   24   1H5*    T   3          1H5*        T   3  -8.589   5.772  -1.282
   25   2H5*    T   3          2H5*        T   3  -9.320   4.669  -2.447
   26    H4*    T   3           H4*        T   3  -6.850   4.658  -2.588
   27    H3*    T   3           H3*        T   3  -8.262   2.131  -1.986
   28   1H2*    T   3          1H2*        T   3  -6.571   1.431  -0.410
   29   2H2*    T   3          2H2*        T   3  -5.464   1.416  -1.774
   30    H1*    T   3           H1*        T   3  -4.764   3.653  -1.392
   31    H3     T   3           H3         T   3  -1.986   3.371   2.046
   32   1H5M    T   3          1H5M        T   3  -5.462   1.518   4.783
   33   2H5M    T   3          2H5M        T   3  -6.932   1.827   3.873
   34   3H5M    T   3          3H5M        T   3  -6.173   3.124   4.801
   35    H6     T   3           H6         T   3  -6.736   2.622   1.560
   36   1H5*    A   4          1H5*        A   4  -4.301   2.549  -3.965
   37   2H5*    A   4          2H5*        A   4  -4.128   1.596  -5.430
   38    H4*    A   4           H4*        A   4  -1.952   1.803  -4.422
   39    H3*    A   4           H3*        A   4  -3.125  -0.965  -4.196
   40   1H2*    A   4          1H2*        A   4  -1.970  -1.408  -2.228
   41   2H2*    A   4          2H2*        A   4  -0.444  -1.003  -3.024
   42    H1*    A   4           H1*        A   4  -0.472   1.178  -2.311
   43    H8     A   4           H8         A   4  -3.627   0.101  -0.428
   44   1H6     A   4          1H6         A   4   0.133  -0.077   4.617
   45   2H6     A   4          2H6         A   4  -1.516  -0.376   4.098
   46    H2     A   4           H2         A   4   2.651   0.427   1.113
   47   1H5*    T   5          1H5*        T   5   1.327  -0.420  -4.389
   48   2H5*    T   5          2H5*        T   5   2.010  -1.324  -5.734
   49    H4*    T   5           H4*        T   5   3.591  -1.430  -3.861
   50    H3*    T   5           H3*        T   5   2.248  -3.933  -4.704
   51   1H2*    T   5          1H2*        T   5   1.966  -4.775  -2.662
   52   2H2*    T   5          2H2*        T   5   3.707  -4.774  -2.355
   53    H1*    T   5           H1*        T   5   3.659  -2.771  -1.240
   54    H3     T   5           H3         T   5   1.400  -3.471   2.571
   55   1H5M    T   5          1H5M        T   5  -2.680  -2.840  -0.232
   56   2H5M    T   5          2H5M        T   5  -2.548  -4.583  -0.026
   57   3H5M    T   5          3H5M        T   5  -2.201  -3.838  -1.585
   58    H6     T   5           H6         T   5   0.103  -3.353  -2.090
   59   1H5*    T   6          1H5*        T   6   6.705  -4.649  -2.951
   60   2H5*    T   6          2H5*        T   6   7.388  -5.779  -4.115
   61    H4*    T   6           H4*        T   6   8.000  -6.556  -1.861
   62    H3*    T   6           H3*        T   6   5.975  -8.222  -3.350
   63   1H2*    T   6          1H2*        T   6   5.005  -9.116  -1.558
   64   2H2*    T   6          2H2*        T   6   6.518  -9.406  -0.716
   65    H1*    T   6           H1*        T   6   6.446  -7.575   0.506
   66    H3     T   6           H3         T   6   2.738  -6.872   2.917
   67   1H5M    T   6          1H5M        T   6   1.291  -6.774  -2.386
   68   2H5M    T   6          2H5M        T   6   0.201  -6.211  -1.100
   69   3H5M    T   6          3H5M        T   6   0.426  -7.931  -1.391
   70    H6     T   6           H6         T   6   3.636  -7.185  -1.824
   71   1H5*    C   7          1H5*        C   7   8.874  -9.760  -0.497
   72   2H5*    C   7          2H5*        C   7   9.707 -11.260  -0.846
   73    H4*    C   7           H4*        C   7   9.233 -11.246   1.514
   74    H3*    C   7           H3*        C   7   7.222 -13.004   0.066
   75   1H2*    C   7          1H2*        C   7   6.217 -13.524   2.144
   76   2H2*    C   7          2H2*        C   7   7.640 -13.083   3.059
   77    H1*    C   7           H1*        C   7   6.876 -10.998   3.357
   78   1H4     C   7          1H4         C   7   0.744 -10.147   2.689
   79   2H4     C   7          2H4         C   7   0.731 -10.378   0.935
   80    H5     C   7           H5         C   7   2.805 -10.533  -0.191
   81    H6     C   7           H6         C   7   5.273 -11.036   0.078
   82    H3T    C   7           H3T        C   7   9.392 -13.596   1.794
   83   1H5*    G   8          1H5*        G   8  -3.905 -11.503  11.821
   84   2H5*    G   8          2H5*        G   8  -3.320 -13.159  11.929
   85    H4*    G   8           H4*        G   8  -1.066 -12.412  12.523
   86    H3*    G   8           H3*        G   8  -2.284  -9.710  12.873
   87   1H2*    G   8          1H2*        G   8  -1.496  -8.956  10.869
   88   2H2*    G   8          2H2*        G   8   0.076  -8.979  11.590
   89    H1*    G   8           H1*        G   8   0.436 -11.142  10.489
   90    H8     G   8           H8         G   8  -2.745  -9.679   8.808
   91    H1     G   8           H1         G   8   2.280 -10.602   4.907
   92   1H2     G   8          1H2         G   8   3.934 -11.352   5.999
   93   2H2     G   8          2H2         G   8   3.860 -11.588   7.744
   94    H5T    G   8           H5T        G   8  -3.367 -11.270  14.064
   95   1H5*    A   9          1H5*        A   9   1.917  -9.909  12.758
   96   2H5*    A   9          2H5*        A   9   2.866  -9.018  13.939
   97    H4*    A   9           H4*        A   9   3.927  -8.585  11.914
   98    H3*    A   9           H3*        A   9   2.786  -6.470  13.039
   99   1H2*    A   9          1H2*        A   9   1.825  -5.677  11.011
  100   2H2*    A   9          2H2*        A   9   3.507  -5.327  10.481
  101    H1*    A   9           H1*        A   9   3.651  -7.626   9.439
  102    H8     A   9           H8         A   9  -0.155  -6.794   9.652
  103   1H6     A   9          1H6         A   9   0.300  -6.497   3.398
  104   2H6     A   9          2H6         A   9  -0.784  -6.170   4.696
  105    H2     A   9           H2         A   9   4.345  -7.127   4.986
  106   1H5*    A  10          1H5*        A  10   6.769  -5.994  10.874
  107   2H5*    A  10          2H5*        A  10   8.116  -4.933  11.187
  108    H4*    A  10           H4*        A  10   7.289  -4.057   9.171
  109    H3*    A  10           H3*        A  10   6.133  -2.285  11.336
  110   1H2*    A  10          1H2*        A  10   4.569  -1.609   9.829
  111   2H2*    A  10          2H2*        A  10   5.637  -1.144   8.796
  112    H1*    A  10           H1*        A  10   5.756  -3.457   7.683
  113    H8     A  10           H8         A  10   2.522  -3.035   9.755
  114   1H6     A  10          1H6         A  10  -0.277  -3.369   4.064
  115   2H6     A  10          2H6         A  10  -0.666  -2.968   5.709
  116    H2     A  10           H2         A  10   3.973  -3.404   3.463
  117   1H5*    T  11          1H5*        T  11   8.585  -1.473   7.695
  118   2H5*    T  11          2H5*        T  11   9.802  -0.236   7.972
  119    H4*    T  11           H4*        T  11   9.364  -0.588   5.598
  120    H3*    T  11           H3*        T  11   9.123   2.091   6.567
  121   1H2*    T  11          1H2*        T  11   6.836   2.397   5.956
  122   2H2*    T  11          2H2*        T  11   7.343   2.489   4.346
  123    H1*    T  11           H1*        T  11   6.963   0.207   3.825
  124    H3     T  11           H3         T  11   2.444   0.256   3.760
  125   1H5M    T  11          1H5M        T  11   2.776   1.616   8.521
  126   2H5M    T  11          2H5M        T  11   4.052   0.491   8.978
  127   3H5M    T  11          3H5M        T  11   2.461  -0.110   8.524
  128    H6     T  11           H6         T  11   5.792   0.759   7.197
  129   1H5*    A  12          1H5*        A  12   8.249   1.730   2.489
  130   2H5*    A  12          2H5*        A  12   9.287   2.596   1.389
  131    H4*    A  12           H4*        A  12   7.387   2.572   0.431
  132    H3*    A  12           H3*        A  12   7.778   5.330   1.696
  133   1H2*    A  12          1H2*        A  12   5.547   5.853   1.974
  134   2H2*    A  12          2H2*        A  12   5.287   5.689   0.305
  135    H1*    A  12           H1*        A  12   4.545   3.370   0.579
  136    H8     A  12           H8         A  12   5.057   4.015   4.252
  137   1H6     A  12          1H6         A  12  -1.323   3.644   4.359
  138   2H6     A  12          2H6         A  12  -0.098   4.011   5.455
  139    H2     A  12           H2         A  12   0.001   3.605   0.262
  140   1H5*    G  13          1H5*        G  13   5.646   5.407  -1.989
  141   2H5*    G  13          2H5*        G  13   6.101   6.629  -3.178
  142    H4*    G  13           H4*        G  13   3.776   6.446  -3.097
  143    H3*    G  13           H3*        G  13   4.790   9.025  -2.003
  144   1H2*    G  13          1H2*        G  13   3.127   9.163  -0.409
  145   2H2*    G  13          2H2*        G  13   1.997   9.298  -1.713
  146    H1*    G  13           H1*        G  13   1.522   6.890  -1.505
  147    H8     G  13           H8         G  13   3.736   7.662   1.515
  148    H1     G  13           H1         G  13  -2.528   6.827   2.774
  149   1H2     G  13          1H2         G  13  -3.627   6.804   1.021
  150   2H2     G  13          2H2         G  13  -2.839   6.655  -0.512
  151   1H5*    G  14          1H5*        G  14   1.043   8.989  -4.477
  152   2H5*    G  14          2H5*        G  14   0.528   9.865  -5.887
  153    H4*    G  14           H4*        G  14  -1.098  10.602  -4.489
  154    H3*    G  14           H3*        G  14   1.159  12.520  -3.779
  155   1H2*    G  14          1H2*        G  14   0.063  13.194  -1.884
  156   2H2*    G  14          2H2*        G  14  -1.497  13.206  -2.653
  157    H1*    G  14           H1*        G  14  -1.959  11.013  -2.070
  158    H8     G  14           H8         G  14   1.597  11.292  -0.598
  159    H1     G  14           H1         G  14  -3.002   9.891   3.659
  160   1H2     G  14          1H2         G  14  -4.952   9.978   2.710
  161   2H2     G  14          2H2         G  14  -5.057  10.099   0.970
  162    H3T    G  14           H3T        G  14  -1.361  12.781  -5.044
  163   1H5*    C  15          1H5*      NPC  15  -9.860 -10.867   3.049
  164   2H5*    C  15          2H5*      NPC  15 -10.974  -9.525   3.294
  165    H4*    C  15           H4*      NPC  15  -9.464  -9.952   5.312
  166    H3*    C  15           H3*      NPC  15  -9.729  -7.305   4.048
  167   1H2*    C  15          1H2*      NPC  15  -7.454  -6.810   4.171
  168   2H2*    C  15          2H2*      NPC  15  -7.639  -6.915   5.924
  169    H1*    C  15           H1*      NPC  15  -6.936  -9.113   6.070
  170    H3     C  15           H3       NPC  15  -2.652  -9.374   5.212
  171   1H4     C  15          1H4       NPC  15  -1.134  -9.083   3.356
  172   2H4     C  15          2H4       NPC  15  -1.852  -8.691   1.830
  173    H5     C  15           H5       NPC  15  -4.096  -8.251   1.470
  174    H6     C  15           H6       NPC  15  -6.413  -8.263   2.500
  175    H5T    C  15           H5T      NPC  15  -8.493  -9.390   1.956
  176   1H5*    T  16          1H5*        T  16  -8.977  -7.678   8.773
  177   2H5*    T  16          2H5*        T  16  -9.931  -6.423   9.547
  178    H4*    T  16           H4*        T  16  -7.821  -6.929  10.793
  179    H3*    T  16           H3*        T  16  -8.516  -4.263  10.014
  180   1H2*    T  16          1H2*        T  16  -6.645  -3.740   8.920
  181   2H2*    T  16          2H2*        T  16  -5.785  -3.673  10.439
  182    H1*    T  16           H1*        T  16  -5.030  -5.858  10.352
  183    H3     T  16           H3         T  16  -1.857  -6.347   7.191
  184   1H5M    T  16          1H5M        T  16  -6.430  -4.561   4.713
  185   2H5M    T  16          2H5M        T  16  -5.155  -5.345   3.775
  186   3H5M    T  16          3H5M        T  16  -4.954  -3.699   4.365
  187    H6     T  16           H6         T  16  -6.462  -4.877   7.088
  188   1H5*    T  17          1H5*        T  17  -5.460  -2.793  12.405
  189   2H5*    T  17          2H5*        T  17  -4.525  -4.242  12.001
  190    H4*    T  17           H4*        T  17  -3.276  -3.843  14.263
  191    H3*    T  17           H3*        T  17  -4.718  -1.612  14.785
  192   1H2*    T  17          1H2*        T  17  -4.639  -0.859  12.429
  193   2H2*    T  17          2H2*        T  17  -3.438   0.205  13.226
  194    H1*    T  17           H1*        T  17  -1.546  -1.227  12.537
  195    H3     T  17           H3         T  17  -0.301  -2.719   8.537
  196   1H5M    T  17          1H5M        T  17  -5.624  -1.812   8.163
  197   2H5M    T  17          2H5M        T  17  -4.624  -1.932   6.726
  198   3H5M    T  17          3H5M        T  17  -4.859  -0.381   7.528
  199    H6     T  17           H6         T  17  -4.540  -1.162  10.273
  200   1H5*    G  18          1H5*        G  18  -0.180  -1.050  15.813
  201   2H5*    G  18          2H5*        G  18   0.310   0.256  16.937
  202    H4*    G  18           H4*        G  18   1.927   0.109  15.007
  203    H3*    G  18           H3*        G  18   0.351   2.583  15.175
  204   1H2*    G  18          1H2*        G  18   1.296   3.178  12.837
  205   2H2*    G  18          2H2*        G  18   2.613   2.096  13.154
  206    H1*    G  18           H1*        G  18   1.350   0.550  11.791
  207    H8     G  18           H8         G  18  -1.446   2.340  13.778
  208    H1     G  18           H1         G  18  -2.557   1.560   7.456
  209   1H2     G  18          1H2         G  18  -0.999   0.744   6.478
  210   2H2     G  18          2H2         G  18   0.377   0.205   7.369
  211   1H5*    T  19          1H5*        T  19   4.561   2.471  13.529
  212   2H5*    T  19          2H5*        T  19   5.497   3.529  14.539
  213    H4*    T  19           H4*        T  19   6.470   3.740  12.391
  214    H3*    T  19           H3*        T  19   5.267   6.178  13.381
  215   1H2*    T  19          1H2*        T  19   3.590   6.178  11.864
  216   2H2*    T  19          2H2*        T  19   4.660   7.013  10.854
  217    H1*    T  19           H1*        T  19   5.547   4.987   9.855
  218    H3     T  19           H3         T  19   2.466   3.834   6.497
  219   1H5M    T  19          1H5M        T  19  -0.387   5.817  10.408
  220   2H5M    T  19          2H5M        T  19  -0.150   4.307  11.205
  221   3H5M    T  19          3H5M        T  19  -1.110   4.370   9.703
  222    H6     T  19           H6         T  19   2.031   4.881  11.192
  223   1H5*    C  20          1H5*      NPC  20   8.208   5.934  10.025
  224   2H5*    C  20          2H5*      NPC  20   9.544   7.048   9.855
  225    H4*    C  20           H4*      NPC  20   8.772   6.284   7.639
  226    H3*    C  20           H3*      NPC  20   8.347   9.182   8.268
  227   1H2*    C  20          1H2*      NPC  20   6.526   9.406   6.978
  228   2H2*    C  20          2H2*      NPC  20   7.420   8.728   5.585
  229    H1*    C  20           H1*      NPC  20   6.649   6.570   5.907
  230    H3     C  20           H3       NPC  20   2.420   7.096   4.741
  231   1H4     C  20          1H4       NPC  20   0.292   7.450   5.848
  232   2H4     C  20          2H4       NPC  20   0.366   8.104   7.414
  233    H5     C  20           H5       NPC  20   2.513   8.115   8.846
  234    H6     C  20           H6       NPC  20   4.942   8.137   8.602
  235   1H5*    C  21          1H5*      NPC  21   8.189  10.818   4.681
  236   2H5*    C  21          2H5*      NPC  21   8.271   9.157   3.919
  237    H4*    C  21           H4*      NPC  21   9.442  10.168   2.103
  238    H3*    C  21           H3*      NPC  21   9.627  12.485   3.468
  239   1H2*    C  21          1H2*      NPC  21   7.174  13.105   3.645
  240   2H2*    C  21          2H2*      NPC  21   7.407  13.737   1.975
  241    H1*    C  21           H1*      NPC  21   6.394  11.786   1.020
  242    H3     C  21           H3       NPC  21   2.244  11.351   2.398
  243   1H4     C  21          1H4       NPC  21   1.026  10.731   4.317
  244   2H4     C  21          2H4       NPC  21   1.934  10.827   5.773
  245    H5     C  21           H5       NPC  21   4.235  10.842   5.952
  246    H6     C  21           H6       NPC  21   6.372  11.165   4.756
  247    H3T    C  21           H3T      NPC  21  10.392  12.174   1.384
   
  Start of MODEL           7
 Raw file had  247 H/Q atoms
  Start of MODEL    7
    1   1H5*    C   1          1H5*        C   1  -9.022  11.343   9.618
    2   2H5*    C   1          2H5*        C   1  -7.399  10.712   9.412
    3    H4*    C   1           H4*        C   1  -9.341  11.290   7.125
    4    H3*    C   1           H3*        C   1  -9.481   9.030   8.753
    5   1H2*    C   1          1H2*        C   1  -7.310   8.208   8.431
    6   2H2*    C   1          2H2*        C   1  -8.020   7.446   7.061
    7    H1*    C   1           H1*        C   1  -7.313   8.973   5.546
    8   1H4     C   1          1H4         C   1  -1.188   9.768   5.692
    9   2H4     C   1          2H4         C   1  -1.013   9.498   7.437
   10    H5     C   1           H5         C   1  -2.946   9.087   8.726
   11    H6     C   1           H6         C   1  -5.444   8.949   8.689
   12    H5T    C   1           H5T        C   1  -7.451  12.997   9.594
   13   1H5*    C   2          1H5*        C   2 -11.369   8.175   4.303
   14   2H5*    C   2          2H5*        C   2 -11.959   6.558   4.035
   15    H4*    C   2           H4*        C   2 -10.480   7.807   2.233
   16    H3*    C   2           H3*        C   2 -10.662   4.949   2.725
   17   1H2*    C   2          1H2*        C   2  -8.411   4.618   3.164
   18   2H2*    C   2          2H2*        C   2  -8.147   4.863   1.448
   19    H1*    C   2           H1*        C   2  -7.602   7.164   1.711
   20   1H4     C   2          1H4         C   2  -2.379   6.257   5.285
   21   2H4     C   2          2H4         C   2  -3.482   5.820   6.577
   22    H5     C   2           H5         C   2  -5.618   5.740   6.566
   23    H6     C   2           H6         C   2  -7.721   5.867   5.149
   24   1H5*    T   3          1H5*        T   3  -8.408   5.555  -1.577
   25   2H5*    T   3          2H5*        T   3  -9.161   4.353  -2.557
   26    H4*    T   3           H4*        T   3  -6.711   4.361  -2.823
   27    H3*    T   3           H3*        T   3  -8.091   1.866  -1.995
   28   1H2*    T   3          1H2*        T   3  -6.353   1.258  -0.490
   29   2H2*    T   3          2H2*        T   3  -5.291   1.136  -1.880
   30    H1*    T   3           H1*        T   3  -4.520   3.365  -1.634
   31    H3     T   3           H3         T   3  -1.800   3.244   1.940
   32   1H5M    T   3          1H5M        T   3  -6.833   1.967   3.671
   33   2H5M    T   3          2H5M        T   3  -6.226   3.444   4.421
   34   3H5M    T   3          3H5M        T   3  -5.443   1.912   4.753
   35    H6     T   3           H6         T   3  -6.566   2.662   1.339
   36   1H5*    A   4          1H5*        A   4  -4.304   2.240  -3.883
   37   2H5*    A   4          2H5*        A   4  -4.047   1.408  -5.373
   38    H4*    A   4           H4*        A   4  -1.919   1.471  -4.304
   39    H3*    A   4           H3*        A   4  -3.181  -1.263  -4.088
   40   1H2*    A   4          1H2*        A   4  -2.011  -1.685  -2.087
   41   2H2*    A   4          2H2*        A   4  -0.482  -1.294  -2.893
   42    H1*    A   4           H1*        A   4  -0.520   0.912  -2.253
   43    H8     A   4           H8         A   4  -3.610  -0.153  -0.225
   44   1H6     A   4          1H6         A   4   0.359   0.163   4.673
   45   2H6     A   4          2H6         A   4  -1.289  -0.312   4.286
   46    H2     A   4           H2         A   4   2.706   0.492   1.074
   47   1H5*    T   5          1H5*        T   5   1.083  -0.659  -4.267
   48   2H5*    T   5          2H5*        T   5   1.874  -1.442  -5.641
   49    H4*    T   5           H4*        T   5   3.405  -1.556  -3.738
   50    H3*    T   5           H3*        T   5   2.158  -4.113  -4.650
   51   1H2*    T   5          1H2*        T   5   1.889  -4.997  -2.638
   52   2H2*    T   5          2H2*        T   5   3.617  -4.913  -2.301
   53    H1*    T   5           H1*        T   5   3.462  -2.917  -1.174
   54    H3     T   5           H3         T   5   1.237  -3.288   2.613
   55   1H5M    T   5          1H5M        T   5  -2.899  -3.112  -0.139
   56   2H5M    T   5          2H5M        T   5  -2.674  -4.837   0.135
   57   3H5M    T   5          3H5M        T   5  -2.392  -4.160  -1.457
   58    H6     T   5           H6         T   5  -0.074  -3.712  -2.019
   59   1H5*    T   6          1H5*        T   6   6.643  -4.712  -3.117
   60   2H5*    T   6          2H5*        T   6   7.331  -5.951  -4.206
   61    H4*    T   6           H4*        T   6   7.811  -6.566  -1.842
   62    H3*    T   6           H3*        T   6   5.935  -8.311  -3.401
   63   1H2*    T   6          1H2*        T   6   4.871  -9.179  -1.591
   64   2H2*    T   6          2H2*        T   6   6.371  -9.428  -0.723
   65    H1*    T   6           H1*        T   6   6.314  -7.515   0.400
   66    H3     T   6           H3         T   6   2.636  -6.865   2.969
   67   1H5M    T   6          1H5M        T   6   0.212  -8.124  -1.198
   68   2H5M    T   6          2H5M        T   6   1.041  -7.027  -2.285
   69   3H5M    T   6          3H5M        T   6  -0.005  -6.381  -1.025
   70    H6     T   6           H6         T   6   3.388  -7.330  -1.814
   71   1H5*    C   7          1H5*        C   7   8.741  -9.568  -0.403
   72   2H5*    C   7          2H5*        C   7   9.719 -11.009  -0.675
   73    H4*    C   7           H4*        C   7   9.150 -11.062   1.659
   74    H3*    C   7           H3*        C   7   7.123 -12.810   0.170
   75   1H2*    C   7          1H2*        C   7   6.121 -13.294   2.244
   76   2H2*    C   7          2H2*        C   7   7.537 -12.864   3.157
   77    H1*    C   7           H1*        C   7   6.787 -10.742   3.437
   78   1H4     C   7          1H4         C   7   0.644 -10.104   2.705
   79   2H4     C   7          2H4         C   7   0.665 -10.406   0.969
   80    H5     C   7           H5         C   7   2.737 -10.664  -0.158
   81    H6     C   7           H6         C   7   5.191 -11.047   0.138
   82    H3T    C   7           H3T        C   7   9.290 -13.392   1.867
   83   1H5*    G   8          1H5*        G   8  -4.160 -11.201  11.754
   84   2H5*    G   8          2H5*        G   8  -3.736 -12.906  11.647
   85    H4*    G   8           H4*        G   8  -1.387 -12.316  12.350
   86    H3*    G   8           H3*        G   8  -2.532  -9.585  12.750
   87   1H2*    G   8          1H2*        G   8  -1.654  -8.809  10.794
   88   2H2*    G   8          2H2*        G   8  -0.102  -8.907  11.532
   89    H1*    G   8           H1*        G   8   0.197 -11.069  10.387
   90    H8     G   8           H8         G   8  -2.929  -9.501   8.723
   91    H1     G   8           H1         G   8   2.178 -10.321   4.881
   92   1H2     G   8          1H2         G   8   3.802 -11.107   5.965
   93   2H2     G   8          2H2         G   8   3.710 -11.422   7.687
   94    H5T    G   8           H5T        G   8  -3.237 -11.386  13.959
   95   1H5*    A   9          1H5*        A   9   1.644  -9.863  12.673
   96   2H5*    A   9          2H5*        A   9   2.577  -9.104  13.950
   97    H4*    A   9           H4*        A   9   3.757  -8.607  12.049
   98    H3*    A   9           H3*        A   9   2.676  -6.473  13.187
   99   1H2*    A   9          1H2*        A   9   1.814  -5.527  11.206
  100   2H2*    A   9          2H2*        A   9   3.512  -5.235  10.728
  101    H1*    A   9           H1*        A   9   3.591  -7.435   9.541
  102    H8     A   9           H8         A   9  -0.226  -6.539   9.806
  103   1H6     A   9          1H6         A   9   0.229  -6.423   3.526
  104   2H6     A   9          2H6         A   9  -0.853  -5.942   4.784
  105    H2     A   9           H2         A   9   4.199  -7.175   5.100
  106   1H5*    A  10          1H5*        A  10   6.538  -6.087  10.865
  107   2H5*    A  10          2H5*        A  10   8.000  -5.148  11.143
  108    H4*    A  10           H4*        A  10   7.292  -4.239   9.124
  109    H3*    A  10           H3*        A  10   6.319  -2.321  11.224
  110   1H2*    A  10          1H2*        A  10   4.737  -1.623   9.739
  111   2H2*    A  10          2H2*        A  10   5.812  -1.184   8.700
  112    H1*    A  10           H1*        A  10   5.816  -3.514   7.619
  113    H8     A  10           H8         A  10   2.667  -3.023   9.706
  114   1H6     A  10          1H6         A  10  -0.270  -3.212   4.057
  115   2H6     A  10          2H6         A  10  -0.578  -2.883   5.732
  116    H2     A  10           H2         A  10   3.980  -3.348   3.395
  117   1H5*    T  11          1H5*        T  11   9.283  -1.322   7.617
  118   2H5*    T  11          2H5*        T  11  10.130   0.166   7.912
  119    H4*    T  11           H4*        T  11   9.667  -0.413   5.470
  120    H3*    T  11           H3*        T  11   9.249   2.256   6.460
  121   1H2*    T  11          1H2*        T  11   6.948   2.396   5.790
  122   2H2*    T  11          2H2*        T  11   7.495   2.429   4.160
  123    H1*    T  11           H1*        T  11   7.235   0.085   3.780
  124    H3     T  11           H3         T  11   2.664   0.346   3.736
  125   1H5M    T  11          1H5M        T  11   2.585   1.260   8.347
  126   2H5M    T  11          2H5M        T  11   4.266   1.122   8.874
  127   3H5M    T  11          3H5M        T  11   3.263  -0.320   8.632
  128    H6     T  11           H6         T  11   6.059   0.724   7.141
  129   1H5*    A  12          1H5*        A  12   8.878   2.148   1.929
  130   2H5*    A  12          2H5*        A  12   9.614   3.560   1.208
  131    H4*    A  12           H4*        A  12   7.640   2.962   0.238
  132    H3*    A  12           H3*        A  12   7.794   5.694   1.581
  133   1H2*    A  12          1H2*        A  12   5.513   5.988   1.944
  134   2H2*    A  12          2H2*        A  12   5.189   5.830   0.293
  135    H1*    A  12           H1*        A  12   4.749   3.427   0.519
  136    H8     A  12           H8         A  12   5.210   4.081   4.220
  137   1H6     A  12          1H6         A  12  -1.162   3.635   4.245
  138   2H6     A  12          2H6         A  12   0.094   3.945   5.345
  139    H2     A  12           H2         A  12   0.183   3.624   0.134
  140   1H5*    G  13          1H5*        G  13   5.517   5.718  -1.831
  141   2H5*    G  13          2H5*        G  13   5.952   6.753  -3.205
  142    H4*    G  13           H4*        G  13   3.633   6.765  -3.098
  143    H3*    G  13           H3*        G  13   4.686   9.283  -1.967
  144   1H2*    G  13          1H2*        G  13   3.098   9.386  -0.265
  145   2H2*    G  13          2H2*        G  13   1.931   9.594  -1.524
  146    H1*    G  13           H1*        G  13   1.414   7.186  -1.405
  147    H8     G  13           H8         G  13   3.724   7.818   1.575
  148    H1     G  13           H1         G  13  -2.507   6.685   2.876
  149   1H2     G  13          1H2         G  13  -3.613   6.688   1.158
  150   2H2     G  13          2H2         G  13  -2.849   6.596  -0.393
  151   1H5*    G  14          1H5*        G  14   1.041   9.581  -4.936
  152   2H5*    G  14          2H5*        G  14   0.664  10.881  -6.011
  153    H4*    G  14           H4*        G  14  -1.103  10.796  -4.445
  154    H3*    G  14           H3*        G  14   0.718  13.146  -3.830
  155   1H2*    G  14          1H2*        G  14  -0.220  13.407  -1.755
  156   2H2*    G  14          2H2*        G  14  -1.841  13.285  -2.357
  157    H1*    G  14           H1*        G  14  -1.924  10.963  -2.066
  158    H8     G  14           H8         G  14   1.530  11.594  -0.514
  159    H1     G  14           H1         G  14  -2.988   9.752   3.665
  160   1H2     G  14          1H2         G  14  -4.957   9.804   2.669
  161   2H2     G  14          2H2         G  14  -5.004   9.842   0.909
  162    H3T    G  14           H3T        G  14  -1.962  12.874  -4.764
  163   1H5*    C  15          1H5*      NPC  15  -9.684 -11.396   3.326
  164   2H5*    C  15          2H5*      NPC  15 -11.008 -10.212   3.492
  165    H4*    C  15           H4*      NPC  15  -9.541 -10.306   5.537
  166    H3*    C  15           H3*      NPC  15 -10.126  -7.786   4.188
  167   1H2*    C  15          1H2*      NPC  15  -7.959  -7.103   3.998
  168   2H2*    C  15          2H2*      NPC  15  -8.005  -6.912   5.730
  169    H1*    C  15           H1*      NPC  15  -7.067  -8.995   6.207
  170    H3     C  15           H3       NPC  15  -2.798  -9.004   5.268
  171   1H4     C  15          1H4       NPC  15  -1.329  -8.864   3.347
  172   2H4     C  15          2H4       NPC  15  -2.091  -8.413   1.868
  173    H5     C  15           H5       NPC  15  -4.355  -8.438   1.473
  174    H6     C  15           H6       NPC  15  -6.665  -8.566   2.530
  175    H5T    C  15           H5T      NPC  15  -8.531  -9.799   2.165
  176   1H5*    T  16          1H5*        T  16  -9.048  -8.015   8.867
  177   2H5*    T  16          2H5*        T  16 -10.075  -6.845   9.694
  178    H4*    T  16           H4*        T  16  -7.851  -7.173  10.863
  179    H3*    T  16           H3*        T  16  -8.760  -4.542  10.065
  180   1H2*    T  16          1H2*        T  16  -6.892  -3.913   8.968
  181   2H2*    T  16          2H2*        T  16  -6.058  -3.849  10.514
  182    H1*    T  16           H1*        T  16  -5.214  -5.996  10.366
  183    H3     T  16           H3         T  16  -1.928  -5.978   7.282
  184   1H5M    T  16          1H5M        T  16  -6.590  -5.159   4.595
  185   2H5M    T  16          2H5M        T  16  -5.035  -5.239   3.779
  186   3H5M    T  16          3H5M        T  16  -5.563  -3.726   4.503
  187    H6     T  16           H6         T  16  -6.685  -5.069   7.125
  188   1H5*    T  17          1H5*        T  17  -5.082  -3.074  12.119
  189   2H5*    T  17          2H5*        T  17  -4.358  -4.692  12.165
  190    H4*    T  17           H4*        T  17  -3.262  -4.062  14.348
  191    H3*    T  17           H3*        T  17  -4.768  -1.883  14.775
  192   1H2*    T  17          1H2*        T  17  -4.573  -1.039  12.473
  193   2H2*    T  17          2H2*        T  17  -3.379  -0.009  13.325
  194    H1*    T  17           H1*        T  17  -1.483  -1.416  12.604
  195    H3     T  17           H3         T  17  -0.193  -2.742   8.580
  196   1H5M    T  17          1H5M        T  17  -5.451  -2.319   8.012
  197   2H5M    T  17          2H5M        T  17  -4.441  -1.690   6.718
  198   3H5M    T  17          3H5M        T  17  -5.066  -0.610   7.955
  199    H6     T  17           H6         T  17  -4.512  -1.398  10.321
  200   1H5*    G  18          1H5*        G  18  -0.219  -1.062  15.714
  201   2H5*    G  18          2H5*        G  18   0.129   0.333  16.834
  202    H4*    G  18           H4*        G  18   1.861   0.123  14.986
  203    H3*    G  18           H3*        G  18   0.286   2.601  15.037
  204   1H2*    G  18          1H2*        G  18   1.284   3.143  12.716
  205   2H2*    G  18          2H2*        G  18   2.611   2.079  13.092
  206    H1*    G  18           H1*        G  18   1.382   0.512  11.709
  207    H8     G  18           H8         G  18  -1.487   2.279  13.633
  208    H1     G  18           H1         G  18  -2.368   1.476   7.278
  209   1H2     G  18          1H2         G  18  -0.738   0.554   6.382
  210   2H2     G  18          2H2         G  18   0.629   0.191   7.375
  211   1H5*    T  19          1H5*        T  19   4.521   2.467  13.592
  212   2H5*    T  19          2H5*        T  19   5.467   3.562  14.580
  213    H4*    T  19           H4*        T  19   6.483   3.661  12.456
  214    H3*    T  19           H3*        T  19   5.232   6.130  13.379
  215   1H2*    T  19          1H2*        T  19   3.762   6.267  11.660
  216   2H2*    T  19          2H2*        T  19   4.994   6.992  10.799
  217    H1*    T  19           H1*        T  19   5.759   4.898   9.831
  218    H3     T  19           H3         T  19   2.675   3.806   6.395
  219   1H5M    T  19          1H5M        T  19  -0.287   5.792  10.057
  220   2H5M    T  19          2H5M        T  19   0.041   4.436  11.095
  221   3H5M    T  19          3H5M        T  19  -0.868   4.176   9.598
  222    H6     T  19           H6         T  19   2.233   4.826  11.115
  223   1H5*    C  20          1H5*      NPC  20   8.493   6.009  10.065
  224   2H5*    C  20          2H5*      NPC  20   9.539   7.431  10.014
  225    H4*    C  20           H4*      NPC  20   9.011   6.413   7.753
  226    H3*    C  20           H3*      NPC  20   8.431   9.294   8.247
  227   1H2*    C  20          1H2*      NPC  20   6.659   9.384   6.811
  228   2H2*    C  20          2H2*      NPC  20   7.678   8.609   5.523
  229    H1*    C  20           H1*      NPC  20   6.876   6.490   5.912
  230    H3     C  20           H3       NPC  20   2.605   7.127   4.695
  231   1H4     C  20          1H4       NPC  20   0.489   7.413   5.803
  232   2H4     C  20          2H4       NPC  20   0.591   8.137   7.332
  233    H5     C  20           H5       NPC  20   2.744   8.084   8.815
  234    H6     C  20           H6       NPC  20   5.157   8.110   8.544
  235   1H5*    C  21          1H5*      NPC  21   8.206  10.625   4.789
  236   2H5*    C  21          2H5*      NPC  21   8.549   9.136   3.804
  237    H4*    C  21           H4*      NPC  21   9.640  10.500   2.200
  238    H3*    C  21           H3*      NPC  21   9.449  12.674   3.930
  239   1H2*    C  21          1H2*      NPC  21   7.010  13.286   3.587
  240   2H2*    C  21          2H2*      NPC  21   7.529  13.847   1.966
  241    H1*    C  21           H1*      NPC  21   6.575  11.859   0.961
  242    H3     C  21           H3       NPC  21   2.303  11.497   2.301
  243   1H4     C  21          1H4       NPC  21   1.069  10.908   4.202
  244   2H4     C  21          2H4       NPC  21   2.020  10.837   5.627
  245    H5     C  21           H5       NPC  21   4.273  10.787   5.800
  246    H6     C  21           H6       NPC  21   6.434  11.212   4.647
  247    H3T    C  21           H3T      NPC  21  10.731  12.715   2.297
   
  Start of MODEL           8
 Raw file had  247 H/Q atoms
  Start of MODEL    8
    1   1H5*    C   1          1H5*        C   1  -8.380  12.632   8.347
    2   2H5*    C   1          2H5*        C   1  -9.624  11.626   9.072
    3    H4*    C   1           H4*        C   1  -9.311  11.215   6.610
    4    H3*    C   1           H3*        C   1  -9.498   9.019   8.360
    5   1H2*    C   1          1H2*        C   1  -7.448   7.644   7.141
    6   2H2*    C   1          2H2*        C   1  -7.220   8.602   8.568
    7    H1*    C   1           H1*        C   1  -6.989   9.202   5.641
    8   1H4     C   1          1H4         C   1  -0.767   9.800   7.676
    9   2H4     C   1          2H4         C   1  -0.990  10.095   5.934
   10    H5     C   1           H5         C   1  -2.760   9.189   8.945
   11    H6     C   1           H6         C   1  -5.280   9.067   8.830
   12    H5T    C   1           H5T        C   1  -7.909  10.270   9.847
   13   1H5*    C   2          1H5*        C   2 -10.674   8.967   3.984
   14   2H5*    C   2          2H5*        C   2 -11.727   7.865   3.132
   15    H4*    C   2           H4*        C   2  -9.717   7.875   1.890
   16    H3*    C   2           H3*        C   2  -9.948   5.365   3.553
   17   1H2*    C   2          1H2*        C   2  -7.811   5.161   1.521
   18   2H2*    C   2          2H2*        C   2  -7.765   4.885   3.268
   19    H1*    C   2           H1*        C   2  -7.203   7.426   1.760
   20   1H4     C   2          1H4         C   2  -2.749   6.429   6.461
   21   2H4     C   2          2H4         C   2  -1.843   6.954   5.037
   22    H5     C   2           H5         C   2  -5.012   6.171   6.549
   23    H6     C   2           H6         C   2  -7.111   6.171   5.186
   24   1H5*    T   3          1H5*        T   3  -9.140   4.964  -0.998
   25   2H5*    T   3          2H5*        T   3  -9.804   3.489  -1.667
   26    H4*    T   3           H4*        T   3  -7.447   4.062  -2.461
   27    H3*    T   3           H3*        T   3  -8.186   1.391  -1.475
   28   1H2*    T   3          1H2*        T   3  -5.366   1.172  -1.607
   29   2H2*    T   3          2H2*        T   3  -6.312   1.153  -0.102
   30    H1*    T   3           H1*        T   3  -4.849   3.439  -1.374
   31    H3     T   3           H3         T   3  -2.031   3.434   2.117
   32   1H5M    T   3          1H5M        T   3  -5.667   2.869   5.176
   33   2H5M    T   3          2H5M        T   3  -7.079   2.835   4.126
   34   3H5M    T   3          3H5M        T   3  -6.148   1.365   4.400
   35    H6     T   3           H6         T   3  -6.762   2.593   1.586
   36   1H5*    A   4          1H5*        A   4  -4.557   2.015  -3.932
   37   2H5*    A   4          2H5*        A   4  -4.267   0.882  -5.262
   38    H4*    A   4           H4*        A   4  -2.162   1.471  -4.157
   39    H3*    A   4           H3*        A   4  -3.047  -1.394  -3.932
   40   1H2*    A   4          1H2*        A   4  -0.402  -1.132  -2.700
   41   2H2*    A   4          2H2*        A   4  -1.909  -1.686  -1.935
   42    H1*    A   4           H1*        A   4  -0.674   1.025  -2.052
   43    H8     A   4           H8         A   4  -3.708  -0.161  -0.146
   44   1H6     A   4          1H6         A   4   0.082  -0.193   4.896
   45   2H6     A   4          2H6         A   4  -1.561  -0.490   4.406
   46    H2     A   4           H2         A   4   2.547   0.291   1.320
   47   1H5*    T   5          1H5*        T   5   1.428  -0.534  -4.198
   48   2H5*    T   5          2H5*        T   5   2.092  -1.539  -5.494
   49    H4*    T   5           H4*        T   5   3.644  -1.482  -3.625
   50    H3*    T   5           H3*        T   5   2.394  -4.013  -4.484
   51   1H2*    T   5          1H2*        T   5   3.857  -4.800  -2.127
   52   2H2*    T   5          2H2*        T   5   2.120  -4.905  -2.451
   53    H1*    T   5           H1*        T   5   3.674  -2.870  -0.946
   54    H3     T   5           H3         T   5   1.154  -3.542   2.718
   55   1H5M    T   5          1H5M        T   5  -2.464  -4.949  -0.194
   56   2H5M    T   5          2H5M        T   5  -2.752  -3.215  -0.147
   57   3H5M    T   5          3H5M        T   5  -2.163  -3.966  -1.629
   58    H6     T   5           H6         T   5   0.213  -3.540  -2.019
   59   1H5*    T   6          1H5*        T   6   6.873  -4.629  -3.462
   60   2H5*    T   6          2H5*        T   6   7.635  -5.963  -4.322
   61    H4*    T   6           H4*        T   6   7.872  -6.342  -1.906
   62    H3*    T   6           H3*        T   6   5.897  -8.180  -3.283
   63   1H2*    T   6          1H2*        T   6   6.651  -9.044  -0.565
   64   2H2*    T   6          2H2*        T   6   5.120  -8.979  -1.382
   65    H1*    T   6           H1*        T   6   6.406  -6.928   0.361
   66    H3     T   6           H3         T   6   2.696  -6.835   2.836
   67   1H5M    T   6          1H5M        T   6   0.423  -8.201  -1.412
   68   2H5M    T   6          2H5M        T   6   0.032  -6.501  -1.168
   69   3H5M    T   6          3H5M        T   6   1.157  -6.984  -2.442
   70    H6     T   6           H6         T   6   3.534  -7.196  -1.905
   71   1H5*    C   7          1H5*        C   7   9.011  -9.554  -0.616
   72   2H5*    C   7          2H5*        C   7   9.863 -11.058  -0.924
   73    H4*    C   7           H4*        C   7   9.311 -10.872   1.482
   74    H3*    C   7           H3*        C   7   7.761 -12.958  -0.086
   75   1H2*    C   7          1H2*        C   7   7.513 -13.031   2.898
   76   2H2*    C   7          2H2*        C   7   6.304 -13.372   1.676
   77    H1*    C   7           H1*        C   7   6.898 -10.883   3.117
   78   1H4     C   7          1H4         C   7   0.794 -10.234   0.565
   79   2H4     C   7          2H4         C   7   0.837 -10.031   2.327
   80    H5     C   7           H5         C   7   2.899 -10.604  -0.566
   81    H6     C   7           H6         C   7   5.354 -11.072  -0.223
   82    H3T    C   7           H3T        C   7   8.982 -14.309   1.191
   83   1H5*    G   8          1H5*        G   8  -3.814 -12.250  12.540
   84   2H5*    G   8          2H5*        G   8  -3.983 -11.754  10.860
   85    H4*    G   8           H4*        G   8  -1.343 -12.917  11.891
   86    H3*    G   8           H3*        G   8  -2.357 -10.155  12.383
   87   1H2*    G   8          1H2*        G   8   0.050  -9.436  11.248
   88   2H2*    G   8          2H2*        G   8  -1.485  -9.310  10.475
   89    H1*    G   8           H1*        G   8   0.408 -11.480  10.018
   90    H8     G   8           H8         G   8  -2.738  -9.895   8.416
   91    H1     G   8           H1         G   8   2.315 -10.546   4.507
   92   1H2     G   8          1H2         G   8   3.807 -11.815   7.304
   93   2H2     G   8          2H2         G   8   4.012 -11.318   5.622
   94    H5T    G   8           H5T        G   8  -4.662 -13.844  11.073
   95   1H5*    A   9          1H5*        A   9   2.022 -10.239  12.519
   96   2H5*    A   9          2H5*        A   9   2.699  -9.335  13.865
   97    H4*    A   9           H4*        A   9   3.959  -8.716  11.987
   98    H3*    A   9           H3*        A   9   2.675  -6.726  13.089
   99   1H2*    A   9          1H2*        A   9   3.423  -5.379  10.665
  100   2H2*    A   9          2H2*        A   9   1.769  -5.869  11.101
  101    H1*    A   9           H1*        A   9   3.809  -7.524   9.479
  102    H8     A   9           H8         A   9  -0.070  -7.032   9.664
  103   1H6     A   9          1H6         A   9   0.269  -6.719   3.430
  104   2H6     A   9          2H6         A   9  -0.720  -6.248   4.763
  105    H2     A   9           H2         A   9   4.389  -7.208   4.936
  106   1H5*    A  10          1H5*        A  10   6.441  -6.241  10.710
  107   2H5*    A  10          2H5*        A  10   7.909  -5.321  10.874
  108    H4*    A  10           H4*        A  10   7.029  -4.277   8.965
  109    H3*    A  10           H3*        A  10   6.100  -2.510  11.230
  110   1H2*    A  10          1H2*        A  10   5.402  -1.262   8.840
  111   2H2*    A  10          2H2*        A  10   4.416  -1.839   9.923
  112    H1*    A  10           H1*        A  10   5.458  -3.498   7.608
  113    H8     A  10           H8         A  10   2.366  -3.196   9.869
  114   1H6     A  10          1H6         A  10  -0.653  -3.560   4.251
  115   2H6     A  10          2H6         A  10  -1.035  -3.111   5.886
  116    H2     A  10           H2         A  10   3.606  -3.444   3.574
  117   1H5*    T  11          1H5*        T  11   8.857  -1.567   7.504
  118   2H5*    T  11          2H5*        T  11   9.896  -0.174   7.855
  119    H4*    T  11           H4*        T  11   9.262  -0.423   5.413
  120    H3*    T  11           H3*        T  11   9.035   2.060   6.869
  121   1H2*    T  11          1H2*        T  11   7.290   2.765   4.721
  122   2H2*    T  11          2H2*        T  11   6.787   2.434   6.313
  123    H1*    T  11           H1*        T  11   6.845   0.490   3.964
  124    H3     T  11           H3         T  11   2.358   0.176   3.987
  125   1H5M    T  11          1H5M        T  11   3.936   0.483   9.227
  126   2H5M    T  11          2H5M        T  11   2.564   1.467   8.695
  127   3H5M    T  11          3H5M        T  11   2.424  -0.271   8.696
  128    H6     T  11           H6         T  11   5.732   0.741   7.396
  129   1H5*    A  12          1H5*        A  12   8.454   1.723   2.810
  130   2H5*    A  12          2H5*        A  12   9.421   2.627   1.682
  131    H4*    A  12           H4*        A  12   7.440   2.209   0.738
  132    H3*    A  12           H3*        A  12   7.830   5.100   1.552
  133   1H2*    A  12          1H2*        A  12   5.273   5.250   0.212
  134   2H2*    A  12          2H2*        A  12   5.570   5.647   1.838
  135    H1*    A  12           H1*        A  12   4.631   2.995   0.787
  136    H8     A  12           H8         A  12   5.086   4.024   4.302
  137   1H6     A  12          1H6         A  12  -1.344   3.922   4.391
  138   2H6     A  12          2H6         A  12  -0.131   4.185   5.529
  139    H2     A  12           H2         A  12   0.033   3.553   0.352
  140   1H5*    G  13          1H5*        G  13   5.617   4.696  -2.042
  141   2H5*    G  13          2H5*        G  13   6.192   5.698  -3.380
  142    H4*    G  13           H4*        G  13   3.768   5.691  -3.392
  143    H3*    G  13           H3*        G  13   5.098   8.278  -2.708
  144   1H2*    G  13          1H2*        G  13   2.460   9.022  -2.247
  145   2H2*    G  13          2H2*        G  13   3.693   8.739  -1.058
  146    H1*    G  13           H1*        G  13   1.638   6.718  -1.893
  147    H8     G  13           H8         G  13   4.010   7.501   1.032
  148    H1     G  13           H1         G  13  -2.212   6.940   2.596
  149   1H2     G  13          1H2         G  13  -2.707   6.423  -0.674
  150   2H2     G  13          2H2         G  13  -3.413   6.932   0.825
  151   1H5*    G  14          1H5*        G  14   1.140   8.388  -4.220
  152   2H5*    G  14          2H5*        G  14   0.900   9.286  -5.707
  153    H4*    G  14           H4*        G  14  -1.036   9.845  -4.448
  154    H3*    G  14           H3*        G  14   1.056  12.003  -4.118
  155   1H2*    G  14          1H2*        G  14  -1.141  12.829  -2.435
  156   2H2*    G  14          2H2*        G  14   0.524  12.487  -1.990
  157    H1*    G  14           H1*        G  14  -1.853  10.730  -1.935
  158    H8     G  14           H8         G  14   1.753  10.478  -0.566
  159    H1     G  14           H1         G  14  -2.848  10.277   3.907
  160   1H2     G  14          1H2         G  14  -4.942  10.753   1.182
  161   2H2     G  14          2H2         G  14  -4.828  10.491   2.923
  162    H3T    G  14           H3T        G  14  -0.513  12.008  -5.751
  163   1H5*    C  15          1H5*      NPC  15  -8.831 -10.327   2.548
  164   2H5*    C  15          2H5*      NPC  15 -10.450  -9.654   2.707
  165    H4*    C  15           H4*      NPC  15  -9.713  -9.799   4.943
  166    H3*    C  15           H3*      NPC  15  -9.983  -7.090   4.132
  167   1H2*    C  15          1H2*      NPC  15  -7.774  -6.318   5.408
  168   2H2*    C  15          2H2*      NPC  15  -7.744  -6.696   3.667
  169    H1*    C  15           H1*      NPC  15  -6.941  -8.354   6.087
  170    H3     C  15           H3       NPC  15  -2.704  -9.035   5.138
  171   1H4     C  15          1H4       NPC  15  -2.026  -8.758   1.689
  172   2H4     C  15          2H4       NPC  15  -1.224  -9.110   3.168
  173    H5     C  15           H5       NPC  15  -4.235  -8.457   1.326
  174    H6     C  15           H6       NPC  15  -6.513  -8.260   2.382
  175    H5T    C  15           H5T      NPC  15  -9.448  -7.589   2.270
  176   1H5*    T  16          1H5*        T  16  -8.847  -7.628   8.670
  177   2H5*    T  16          2H5*        T  16  -9.906  -6.656   9.676
  178    H4*    T  16           H4*        T  16  -7.797  -7.006  10.801
  179    H3*    T  16           H3*        T  16  -8.524  -4.268  10.347
  180   1H2*    T  16          1H2*        T  16  -5.816  -3.676  10.478
  181   2H2*    T  16          2H2*        T  16  -6.782  -3.836   8.993
  182    H1*    T  16           H1*        T  16  -5.037  -5.802  10.448
  183    H3     T  16           H3         T  16  -1.724  -6.104   7.330
  184   1H5M    T  16          1H5M        T  16  -4.980  -5.717   3.880
  185   2H5M    T  16          2H5M        T  16  -6.317  -4.840   4.637
  186   3H5M    T  16          3H5M        T  16  -4.817  -4.018   4.210
  187    H6     T  16           H6         T  16  -6.414  -4.947   7.187
  188   1H5*    T  17          1H5*        T  17  -5.058  -2.874  12.278
  189   2H5*    T  17          2H5*        T  17  -4.771  -4.551  12.804
  190    H4*    T  17           H4*        T  17  -3.534  -3.738  14.750
  191    H3*    T  17           H3*        T  17  -4.834  -1.421  15.047
  192   1H2*    T  17          1H2*        T  17  -3.360   0.232  13.476
  193   2H2*    T  17          2H2*        T  17  -4.637  -0.787  12.728
  194    H1*    T  17           H1*        T  17  -1.582  -1.279  12.797
  195    H3     T  17           H3         T  17  -0.515  -2.768   8.717
  196   1H5M    T  17          1H5M        T  17  -4.724  -1.095   7.109
  197   2H5M    T  17          2H5M        T  17  -5.527  -2.403   7.953
  198   3H5M    T  17          3H5M        T  17  -5.600  -0.758   8.581
  199    H6     T  17           H6         T  17  -4.638  -1.162  10.645
  200   1H5*    G  18          1H5*        G  18  -0.213  -1.018  15.562
  201   2H5*    G  18          2H5*        G  18   0.372   0.256  16.686
  202    H4*    G  18           H4*        G  18   1.934   0.101  14.744
  203    H3*    G  18           H3*        G  18   0.434   2.570  14.985
  204   1H2*    G  18          1H2*        G  18   2.635   2.139  12.893
  205   2H2*    G  18          2H2*        G  18   1.269   3.206  12.654
  206    H1*    G  18           H1*        G  18   1.339   0.626  11.546
  207    H8     G  18           H8         G  18  -1.377   2.316  13.674
  208    H1     G  18           H1         G  18  -2.722   1.742   7.372
  209   1H2     G  18          1H2         G  18   0.129   0.570   6.985
  210   2H2     G  18          2H2         G  18  -1.413   0.982   6.338
  211   1H5*    T  19          1H5*        T  19   5.012   2.818  13.678
  212   2H5*    T  19          2H5*        T  19   5.754   4.111  14.608
  213    H4*    T  19           H4*        T  19   6.558   4.254  12.339
  214    H3*    T  19           H3*        T  19   5.027   6.593  13.287
  215   1H2*    T  19          1H2*        T  19   4.751   7.248  10.607
  216   2H2*    T  19          2H2*        T  19   3.575   6.611  11.617
  217    H1*    T  19           H1*        T  19   5.554   5.155   9.835
  218    H3     T  19           H3         T  19   2.412   3.926   6.570
  219   1H5M    T  19          1H5M        T  19  -0.495   5.791  10.502
  220   2H5M    T  19          2H5M        T  19  -1.075   4.256   9.830
  221   3H5M    T  19          3H5M        T  19  -0.119   4.308  11.322
  222    H6     T  19           H6         T  19   2.097   5.073  11.257
  223   1H5*    C  20          1H5*      NPC  20   8.104   6.219   9.651
  224   2H5*    C  20          2H5*      NPC  20   9.136   7.626   9.854
  225    H4*    C  20           H4*      NPC  20   9.120   6.940   7.479
  226    H3*    C  20           H3*      NPC  20   8.112   9.600   8.309
  227   1H2*    C  20          1H2*      NPC  20   7.558   9.461   5.469
  228   2H2*    C  20          2H2*      NPC  20   6.450   9.788   6.837
  229    H1*    C  20           H1*      NPC  20   6.927   7.216   5.338
  230    H3     C  20           H3       NPC  20   2.650   7.175   4.399
  231   1H4     C  20          1H4       NPC  20   0.580   7.789   7.213
  232   2H4     C  20          2H4       NPC  20   0.513   7.372   5.566
  233    H5     C  20           H5       NPC  20   2.673   8.031   8.529
  234    H6     C  20           H6       NPC  20   5.114   8.181   8.318
  235   1H5*    C  21          1H5*      NPC  21   9.011   9.891   4.155
  236   2H5*    C  21          2H5*      NPC  21  10.326  11.026   3.952
  237    H4*    C  21           H4*      NPC  21   9.025  11.430   2.153
  238    H3*    C  21           H3*      NPC  21   8.598  13.562   4.066
  239   1H2*    C  21          1H2*      NPC  21   6.711  13.945   1.722
  240   2H2*    C  21          2H2*      NPC  21   6.192  13.722   3.430
  241    H1*    C  21           H1*      NPC  21   6.135  11.690   1.198
  242    H3     C  21           H3       NPC  21   2.034  11.118   2.807
  243   1H4     C  21          1H4       NPC  21   1.933  11.021   6.308
  244   2H4     C  21          2H4       NPC  21   0.959  10.743   4.911
  245    H5     C  21           H5       NPC  21   4.173  11.391   6.332
  246    H6     C  21           H6       NPC  21   6.319  11.690   4.802
  247    H3T    C  21           H3T      NPC  21   8.961  14.804   2.411
   
  Start of MODEL           9
 Raw file had  247 H/Q atoms
  Start of MODEL    9
    1   1H5*    C   1          1H5*        C   1  -8.779  12.328   8.600
    2   2H5*    C   1          2H5*        C   1  -9.734  11.062   9.323
    3    H4*    C   1           H4*        C   1  -9.462  10.916   6.779
    4    H3*    C   1           H3*        C   1  -9.534   8.622   8.432
    5   1H2*    C   1          1H2*        C   1  -7.491   7.393   7.026
    6   2H2*    C   1          2H2*        C   1  -7.202   8.258   8.518
    7    H1*    C   1           H1*        C   1  -7.123   9.076   5.622
    8   1H4     C   1          1H4         C   1  -0.888   9.514   7.553
    9   2H4     C   1          2H4         C   1  -1.046  10.017   5.853
   10    H5     C   1           H5         C   1  -2.780   8.905   8.775
   11    H6     C   1           H6         C   1  -5.267   8.781   8.776
   12    H5T    C   1           H5T        C   1  -7.751  10.034   9.899
   13   1H5*    C   2          1H5*        C   2 -10.616   8.714   4.032
   14   2H5*    C   2          2H5*        C   2 -11.651   7.656   3.098
   15    H4*    C   2           H4*        C   2  -9.693   7.570   1.875
   16    H3*    C   2           H3*        C   2  -9.630   5.155   3.690
   17   1H2*    C   2          1H2*        C   2  -7.800   5.189   1.316
   18   2H2*    C   2          2H2*        C   2  -7.512   4.721   3.045
   19    H1*    C   2           H1*        C   2  -7.144   7.355   1.671
   20   1H4     C   2          1H4         C   2  -2.641   6.035   6.279
   21   2H4     C   2          2H4         C   2  -1.773   6.624   4.846
   22    H5     C   2           H5         C   2  -4.983   5.929   6.390
   23    H6     C   2           H6         C   2  -7.042   5.989   5.020
   24   1H5*    T   3          1H5*        T   3  -8.929   4.914  -0.645
   25   2H5*    T   3          2H5*        T   3  -9.732   3.586  -1.478
   26    H4*    T   3           H4*        T   3  -7.508   4.062  -2.468
   27    H3*    T   3           H3*        T   3  -8.140   1.400  -1.508
   28   1H2*    T   3          1H2*        T   3  -5.349   1.080  -1.637
   29   2H2*    T   3          2H2*        T   3  -6.246   1.156  -0.134
   30    H1*    T   3           H1*        T   3  -4.718   3.339  -1.485
   31    H3     T   3           H3         T   3  -1.907   3.400   2.048
   32   1H5M    T   3          1H5M        T   3  -5.658   3.239   5.046
   33   2H5M    T   3          2H5M        T   3  -7.011   2.841   3.988
   34   3H5M    T   3          3H5M        T   3  -5.945   1.588   4.494
   35    H6     T   3           H6         T   3  -6.654   2.642   1.538
   36   1H5*    A   4          1H5*        A   4  -4.565   2.101  -3.556
   37   2H5*    A   4          2H5*        A   4  -4.235   1.347  -5.114
   38    H4*    A   4           H4*        A   4  -2.132   1.542  -4.028
   39    H3*    A   4           H3*        A   4  -3.101  -1.325  -3.966
   40   1H2*    A   4          1H2*        A   4  -0.473  -1.232  -2.778
   41   2H2*    A   4          2H2*        A   4  -1.945  -1.793  -2.011
   42    H1*    A   4           H1*        A   4  -0.629   0.888  -1.978
   43    H8     A   4           H8         A   4  -3.688  -0.212  -0.034
   44   1H6     A   4          1H6         A   4   0.168  -0.302   4.975
   45   2H6     A   4          2H6         A   4  -1.458  -0.672   4.460
   46    H2     A   4           H2         A   4   2.597   0.158   1.403
   47   1H5*    T   5          1H5*        T   5   1.332  -0.500  -4.351
   48   2H5*    T   5          2H5*        T   5   2.011  -1.411  -5.692
   49    H4*    T   5           H4*        T   5   3.601  -1.475  -3.827
   50    H3*    T   5           H3*        T   5   2.278  -4.022  -4.658
   51   1H2*    T   5          1H2*        T   5   3.903  -4.735  -2.342
   52   2H2*    T   5          2H2*        T   5   2.158  -4.847  -2.567
   53    H1*    T   5           H1*        T   5   3.777  -2.756  -1.241
   54    H3     T   5           H3         T   5   1.537  -3.467   2.675
   55   1H5M    T   5          1H5M        T   5  -2.323  -4.689   0.395
   56   2H5M    T   5          2H5M        T   5  -2.476  -3.071  -0.324
   57   3H5M    T   5          3H5M        T   5  -1.979  -4.461  -1.341
   58    H6     T   5           H6         T   5   0.241  -3.570  -2.012
   59   1H5*    T   6          1H5*        T   6   6.472  -4.444  -3.165
   60   2H5*    T   6          2H5*        T   6   7.458  -5.608  -4.038
   61    H4*    T   6           H4*        T   6   7.719  -6.104  -1.653
   62    H3*    T   6           H3*        T   6   5.874  -8.034  -3.107
   63   1H2*    T   6          1H2*        T   6   6.471  -8.935  -0.390
   64   2H2*    T   6          2H2*        T   6   5.013  -8.851  -1.287
   65    H1*    T   6           H1*        T   6   6.161  -6.836   0.589
   66    H3     T   6           H3         T   6   2.194  -6.759   2.857
   67   1H5M    T   6          1H5M        T   6   0.353  -8.097  -1.572
   68   2H5M    T   6          2H5M        T   6  -0.258  -6.528  -1.042
   69   3H5M    T   6          3H5M        T   6   0.929  -6.623  -2.383
   70    H6     T   6           H6         T   6   3.363  -7.059  -1.822
   71   1H5*    C   7          1H5*        C   7   8.990  -9.569  -0.431
   72   2H5*    C   7          2H5*        C   7   9.800 -11.092  -0.820
   73    H4*    C   7           H4*        C   7   9.185 -10.895   1.608
   74    H3*    C   7           H3*        C   7   8.417 -13.200  -0.013
   75   1H2*    C   7          1H2*        C   7   6.528 -13.678   2.022
   76   2H2*    C   7          2H2*        C   7   6.156 -13.088   0.447
   77    H1*    C   7           H1*        C   7   6.630 -11.485   2.961
   78   1H4     C   7          1H4         C   7   0.634 -10.121   0.422
   79   2H4     C   7          2H4         C   7   0.612  -9.925   2.169
   80    H5     C   7           H5         C   7   2.653 -10.485  -0.669
   81    H6     C   7           H6         C   7   5.119 -11.040  -0.376
   82    H3T    C   7           H3T        C   7   8.710 -14.241   2.017
   83   1H5*    G   8          1H5*        G   8  -3.851 -12.222  12.354
   84   2H5*    G   8          2H5*        G   8  -4.069 -11.773  10.657
   85    H4*    G   8           H4*        G   8  -1.309 -12.665  11.750
   86    H3*    G   8           H3*        G   8  -2.584  -9.980  12.281
   87   1H2*    G   8          1H2*        G   8  -0.244  -9.067  11.242
   88   2H2*    G   8          2H2*        G   8  -1.725  -9.007  10.410
   89    H1*    G   8           H1*        G   8   0.316 -11.031   9.945
   90    H8     G   8           H8         G   8  -2.880  -9.531   8.277
   91    H1     G   8           H1         G   8   2.179 -10.479   4.428
   92   1H2     G   8          1H2         G   8   3.596 -11.612   7.293
   93   2H2     G   8          2H2         G   8   3.835 -11.354   5.568
   94    H5T    G   8           H5T        G   8  -4.456 -13.971  10.908
   95   1H5*    A   9          1H5*        A   9   1.668 -10.238  12.179
   96   2H5*    A   9          2H5*        A   9   2.629  -9.642  13.503
   97    H4*    A   9           H4*        A   9   3.746  -8.867  11.573
   98    H3*    A   9           H3*        A   9   2.615  -6.876  12.859
   99   1H2*    A   9          1H2*        A   9   3.420  -5.502  10.443
  100   2H2*    A   9          2H2*        A   9   1.761  -5.817  10.977
  101    H1*    A   9           H1*        A   9   3.392  -7.623   9.151
  102    H8     A   9           H8         A   9  -0.369  -6.633   9.683
  103   1H6     A   9          1H6         A   9  -0.176  -6.395   3.364
  104   2H6     A   9          2H6         A   9  -1.257  -5.921   4.634
  105    H2     A   9           H2         A   9   3.798  -7.322   4.837
  106   1H5*    A  10          1H5*        A  10   6.622  -6.285  10.667
  107   2H5*    A  10          2H5*        A  10   8.037  -5.379  11.044
  108    H4*    A  10           H4*        A  10   7.315  -4.309   9.066
  109    H3*    A  10           H3*        A  10   6.400  -2.543  11.356
  110   1H2*    A  10          1H2*        A  10   5.771  -1.175   9.015
  111   2H2*    A  10          2H2*        A  10   4.759  -1.800  10.005
  112    H1*    A  10           H1*        A  10   5.831  -3.425   7.715
  113    H8     A  10           H8         A  10   2.687  -3.136   9.855
  114   1H6     A  10          1H6         A  10  -0.217  -3.436   4.184
  115   2H6     A  10          2H6         A  10  -0.605  -3.058   5.845
  116    H2     A  10           H2         A  10   4.044  -3.364   3.550
  117   1H5*    T  11          1H5*        T  11   8.932  -1.544   7.646
  118   2H5*    T  11          2H5*        T  11  10.113  -0.254   7.900
  119    H4*    T  11           H4*        T  11   9.203  -0.337   5.547
  120    H3*    T  11           H3*        T  11   9.109   2.144   7.070
  121   1H2*    T  11          1H2*        T  11   7.350   2.795   4.855
  122   2H2*    T  11          2H2*        T  11   6.797   2.534   6.444
  123    H1*    T  11           H1*        T  11   6.926   0.455   4.206
  124    H3     T  11           H3         T  11   2.432   0.169   4.146
  125   1H5M    T  11          1H5M        T  11   3.188   1.786   9.004
  126   2H5M    T  11          2H5M        T  11   2.158   0.382   8.819
  127   3H5M    T  11          3H5M        T  11   3.834   0.174   9.352
  128    H6     T  11           H6         T  11   5.772   0.844   7.590
  129   1H5*    A  12          1H5*        A  12   8.532   1.704   2.940
  130   2H5*    A  12          2H5*        A  12   9.538   2.613   1.813
  131    H4*    A  12           H4*        A  12   7.591   2.172   0.795
  132    H3*    A  12           H3*        A  12   7.857   5.075   1.624
  133   1H2*    A  12          1H2*        A  12   5.362   5.150   0.216
  134   2H2*    A  12          2H2*        A  12   5.606   5.565   1.818
  135    H1*    A  12           H1*        A  12   4.744   2.879   0.779
  136    H8     A  12           H8         A  12   5.174   3.911   4.344
  137   1H6     A  12          1H6         A  12  -1.225   3.681   4.343
  138   2H6     A  12          2H6         A  12  -0.050   3.997   5.519
  139    H2     A  12           H2         A  12   0.179   3.452   0.320
  140   1H5*    G  13          1H5*        G  13   5.805   4.755  -2.273
  141   2H5*    G  13          2H5*        G  13   6.411   5.884  -3.481
  142    H4*    G  13           H4*        G  13   4.000   5.869  -3.506
  143    H3*    G  13           H3*        G  13   5.258   8.434  -2.547
  144   1H2*    G  13          1H2*        G  13   2.486   8.985  -2.322
  145   2H2*    G  13          2H2*        G  13   3.624   8.775  -1.036
  146    H1*    G  13           H1*        G  13   1.804   6.610  -1.950
  147    H8     G  13           H8         G  13   4.088   7.450   0.970
  148    H1     G  13           H1         G  13  -2.141   6.885   2.430
  149   1H2     G  13          1H2         G  13  -2.534   6.562  -0.909
  150   2H2     G  13          2H2         G  13  -3.304   6.834   0.629
  151   1H5*    G  14          1H5*        G  14   1.420   8.706  -4.804
  152   2H5*    G  14          2H5*        G  14   1.231  10.091  -5.825
  153    H4*    G  14           H4*        G  14  -0.808   9.771  -4.519
  154    H3*    G  14           H3*        G  14   0.803  12.252  -3.693
  155   1H2*    G  14          1H2*        G  14  -1.960  12.082  -2.613
  156   2H2*    G  14          2H2*        G  14  -0.447  12.537  -1.877
  157    H1*    G  14           H1*        G  14  -1.793   9.898  -2.005
  158    H8     G  14           H8         G  14   1.741  10.419  -0.606
  159    H1     G  14           H1         G  14  -2.872  10.251   3.891
  160   1H2     G  14          1H2         G  14  -4.996  10.376   1.179
  161   2H2     G  14          2H2         G  14  -4.846  10.267   2.931
  162    H3T    G  14           H3T        G  14  -0.427  12.151  -5.687
  163   1H5*    C  15          1H5*      NPC  15  -9.523 -10.758   2.835
  164   2H5*    C  15          2H5*      NPC  15 -10.975  -9.821   3.130
  165    H4*    C  15           H4*      NPC  15  -9.857 -10.056   5.233
  166    H3*    C  15           H3*      NPC  15 -10.211  -7.412   4.312
  167   1H2*    C  15          1H2*      NPC  15  -7.893  -6.610   5.433
  168   2H2*    C  15          2H2*      NPC  15  -8.001  -7.024   3.730
  169    H1*    C  15           H1*      NPC  15  -7.121  -8.667   6.103
  170    H3     C  15           H3       NPC  15  -2.873  -8.984   5.037
  171   1H4     C  15          1H4       NPC  15  -2.301  -8.689   1.578
  172   2H4     C  15          2H4       NPC  15  -1.460  -9.095   3.046
  173    H5     C  15           H5       NPC  15  -4.575  -8.681   1.257
  174    H6     C  15           H6       NPC  15  -6.842  -8.640   2.399
  175    H5T    C  15           H5T      NPC  15  -9.824  -8.003   2.402
  176   1H5*    T  16          1H5*        T  16  -8.928  -7.835   8.932
  177   2H5*    T  16          2H5*        T  16 -10.046  -6.759   9.770
  178    H4*    T  16           H4*        T  16  -7.972  -7.076  11.016
  179    H3*    T  16           H3*        T  16  -8.749  -4.372  10.491
  180   1H2*    T  16          1H2*        T  16  -6.041  -3.696  10.631
  181   2H2*    T  16          2H2*        T  16  -6.992  -3.809   9.174
  182    H1*    T  16           H1*        T  16  -5.153  -5.801  10.499
  183    H3     T  16           H3         T  16  -2.142  -5.887   7.184
  184   1H5M    T  16          1H5M        T  16  -6.098  -5.668   4.147
  185   2H5M    T  16          2H5M        T  16  -6.956  -4.378   4.965
  186   3H5M    T  16          3H5M        T  16  -5.442  -4.048   4.176
  187    H6     T  16           H6         T  16  -6.939  -5.054   7.372
  188   1H5*    T  17          1H5*        T  17  -5.038  -2.672  12.218
  189   2H5*    T  17          2H5*        T  17  -4.693  -4.403  12.393
  190    H4*    T  17           H4*        T  17  -3.437  -3.891  14.526
  191    H3*    T  17           H3*        T  17  -4.634  -1.508  14.862
  192   1H2*    T  17          1H2*        T  17  -3.032   0.113  13.434
  193   2H2*    T  17          2H2*        T  17  -4.306  -0.758  12.555
  194    H1*    T  17           H1*        T  17  -1.314  -1.459  12.715
  195    H3     T  17           H3         T  17  -0.152  -2.771   8.621
  196   1H5M    T  17          1H5M        T  17  -4.757  -0.770   7.602
  197   2H5M    T  17          2H5M        T  17  -4.702  -2.509   7.141
  198   3H5M    T  17          3H5M        T  17  -5.572  -1.969   8.593
  199    H6     T  17           H6         T  17  -4.377  -1.417  10.524
  200   1H5*    G  18          1H5*        G  18   0.095  -1.030  15.632
  201   2H5*    G  18          2H5*        G  18   0.415   0.349  16.727
  202    H4*    G  18           H4*        G  18   2.138   0.204  14.872
  203    H3*    G  18           H3*        G  18   0.631   2.695  15.082
  204   1H2*    G  18          1H2*        G  18   2.855   2.261  13.026
  205   2H2*    G  18          2H2*        G  18   1.462   3.290  12.728
  206    H1*    G  18           H1*        G  18   1.591   0.726  11.636
  207    H8     G  18           H8         G  18  -1.154   2.299  13.783
  208    H1     G  18           H1         G  18  -2.622   1.695   7.545
  209   1H2     G  18          1H2         G  18   0.165   0.591   6.993
  210   2H2     G  18          2H2         G  18  -1.424   0.998   6.472
  211   1H5*    T  19          1H5*        T  19   4.982   2.966  13.653
  212   2H5*    T  19          2H5*        T  19   5.785   4.185  14.615
  213    H4*    T  19           H4*        T  19   6.586   4.460  12.375
  214    H3*    T  19           H3*        T  19   4.910   6.735  13.291
  215   1H2*    T  19          1H2*        T  19   4.814   7.382  10.618
  216   2H2*    T  19          2H2*        T  19   3.586   6.772  11.529
  217    H1*    T  19           H1*        T  19   5.606   5.277   9.847
  218    H3     T  19           H3         T  19   2.501   3.916   6.592
  219   1H5M    T  19          1H5M        T  19  -0.343   5.810  10.608
  220   2H5M    T  19          2H5M        T  19  -1.017   4.388   9.819
  221   3H5M    T  19          3H5M        T  19  -0.054   4.292  11.297
  222    H6     T  19           H6         T  19   2.135   5.130  11.255
  223   1H5*    C  20          1H5*      NPC  20   8.215   6.776   9.944
  224   2H5*    C  20          2H5*      NPC  20   9.158   8.258  10.033
  225    H4*    C  20           H4*      NPC  20   9.129   7.438   7.711
  226    H3*    C  20           H3*      NPC  20   7.808  10.041   8.292
  227   1H2*    C  20          1H2*      NPC  20   7.517   9.565   5.425
  228   2H2*    C  20          2H2*      NPC  20   6.283   9.845   6.667
  229    H1*    C  20           H1*      NPC  20   7.087   7.202   5.503
  230    H3     C  20           H3       NPC  20   2.800   7.160   4.283
  231   1H4     C  20          1H4       NPC  20   0.638   7.664   6.990
  232   2H4     C  20          2H4       NPC  20   0.614   7.266   5.342
  233    H5     C  20           H5       NPC  20   2.661   7.957   8.419
  234    H6     C  20           H6       NPC  20   5.058   8.240   8.274
  235   1H5*    C  21          1H5*      NPC  21   9.062  10.119   4.177
  236   2H5*    C  21          2H5*      NPC  21  10.240  11.427   4.005
  237    H4*    C  21           H4*      NPC  21   8.959  11.361   2.099
  238    H3*    C  21           H3*      NPC  21   8.652  13.703   3.739
  239   1H2*    C  21          1H2*      NPC  21   6.625  14.040   1.528
  240   2H2*    C  21          2H2*      NPC  21   6.215  13.857   3.272
  241    H1*    C  21           H1*      NPC  21   6.106  11.716   1.153
  242    H3     C  21           H3       NPC  21   1.949  11.350   2.834
  243   1H4     C  21          1H4       NPC  21   1.875  11.318   6.293
  244   2H4     C  21          2H4       NPC  21   0.899  11.067   4.913
  245    H5     C  21           H5       NPC  21   4.136  11.693   6.286
  246    H6     C  21           H6       NPC  21   6.276  11.868   4.717
  247    H3T    C  21           H3T      NPC  21   8.990  14.757   1.919
   
  Start of MODEL          10
 Raw file had  247 H/Q atoms
  Start of MODEL   10
    1   1H5*    C   1          1H5*        C   1  -8.274  12.125   8.734
    2   2H5*    C   1          2H5*        C   1  -9.238  10.878   9.565
    3    H4*    C   1           H4*        C   1  -9.408  10.860   7.022
    4    H3*    C   1           H3*        C   1  -9.368   8.508   8.514
    5   1H2*    C   1          1H2*        C   1  -7.441   7.277   7.016
    6   2H2*    C   1          2H2*        C   1  -7.110   8.077   8.451
    7    H1*    C   1           H1*        C   1  -7.110   8.873   5.530
    8   1H4     C   1          1H4         C   1  -0.891   9.338   7.359
    9   2H4     C   1          2H4         C   1  -1.006   9.823   5.648
   10    H5     C   1           H5         C   1  -2.734   8.920   8.669
   11    H6     C   1           H6         C   1  -5.204   8.798   8.641
   12    H5T    C   1           H5T        C   1  -7.345   9.726   9.882
   13   1H5*    C   2          1H5*        C   2 -10.821   8.622   4.140
   14   2H5*    C   2          2H5*        C   2 -11.825   7.494   3.298
   15    H4*    C   2           H4*        C   2  -9.882   7.571   2.003
   16    H3*    C   2           H3*        C   2  -9.870   5.058   3.606
   17   1H2*    C   2          1H2*        C   2  -7.968   5.131   1.385
   18   2H2*    C   2          2H2*        C   2  -7.713   4.611   3.068
   19    H1*    C   2           H1*        C   2  -7.356   7.287   1.767
   20   1H4     C   2          1H4         C   2  -2.695   6.074   6.208
   21   2H4     C   2          2H4         C   2  -1.866   6.738   4.820
   22    H5     C   2           H5         C   2  -4.988   5.849   6.373
   23    H6     C   2           H6         C   2  -7.109   5.810   5.088
   24   1H5*    T   3          1H5*        T   3  -9.142   5.031  -0.768
   25   2H5*    T   3          2H5*        T   3  -9.808   3.702  -1.635
   26    H4*    T   3           H4*        T   3  -7.536   4.302  -2.476
   27    H3*    T   3           H3*        T   3  -8.139   1.604  -1.546
   28   1H2*    T   3          1H2*        T   3  -5.346   1.366  -1.681
   29   2H2*    T   3          2H2*        T   3  -6.291   1.347  -0.169
   30    H1*    T   3           H1*        T   3  -4.857   3.717  -1.472
   31    H3     T   3           H3         T   3  -1.934   3.711   1.965
   32   1H5M    T   3          1H5M        T   3  -5.368   3.032   5.123
   33   2H5M    T   3          2H5M        T   3  -6.862   3.127   4.213
   34   3H5M    T   3          3H5M        T   3  -5.988   1.600   4.341
   35    H6     T   3           H6         T   3  -6.691   2.746   1.569
   36   1H5*    A   4          1H5*        A   4  -4.598   2.191  -3.776
   37   2H5*    A   4          2H5*        A   4  -4.278   1.333  -5.191
   38    H4*    A   4           H4*        A   4  -2.209   1.722  -4.076
   39    H3*    A   4           H3*        A   4  -3.052  -1.184  -4.042
   40   1H2*    A   4          1H2*        A   4  -0.453  -1.050  -2.721
   41   2H2*    A   4          2H2*        A   4  -2.001  -1.538  -1.997
   42    H1*    A   4           H1*        A   4  -0.702   1.115  -2.015
   43    H8     A   4           H8         A   4  -3.763   0.013  -0.139
   44   1H6     A   4          1H6         A   4  -0.008   0.104   4.980
   45   2H6     A   4          2H6         A   4  -1.618  -0.285   4.460
   46    H2     A   4           H2         A   4   2.519   0.332   1.398
   47   1H5*    T   5          1H5*        T   5   1.377  -0.351  -4.112
   48   2H5*    T   5          2H5*        T   5   2.150  -1.237  -5.498
   49    H4*    T   5           H4*        T   5   3.632  -1.385  -3.561
   50    H3*    T   5           H3*        T   5   2.313  -3.859  -4.554
   51   1H2*    T   5          1H2*        T   5   3.756  -4.715  -2.188
   52   2H2*    T   5          2H2*        T   5   2.005  -4.755  -2.545
   53    H1*    T   5           H1*        T   5   3.684  -2.752  -1.028
   54    H3     T   5           H3         T   5   1.268  -3.268   2.755
   55   1H5M    T   5          1H5M        T   5  -2.557  -4.484   0.250
   56   2H5M    T   5          2H5M        T   5  -2.682  -2.808  -0.210
   57   3H5M    T   5          3H5M        T   5  -2.172  -4.017  -1.418
   58    H6     T   5           H6         T   5   0.148  -3.415  -1.923
   59   1H5*    T   6          1H5*        T   6   6.796  -4.542  -2.968
   60   2H5*    T   6          2H5*        T   6   7.528  -5.624  -4.048
   61    H4*    T   6           H4*        T   6   8.053  -6.410  -1.750
   62    H3*    T   6           H3*        T   6   6.143  -8.038  -3.465
   63   1H2*    T   6          1H2*        T   6   6.315  -9.403  -0.831
   64   2H2*    T   6          2H2*        T   6   4.959  -8.912  -1.725
   65    H1*    T   6           H1*        T   6   6.439  -7.492   0.434
   66    H3     T   6           H3         T   6   2.734  -6.581   2.933
   67   1H5M    T   6          1H5M        T   6   0.041  -7.347  -0.857
   68   2H5M    T   6          2H5M        T   6   0.553  -5.855  -1.580
   69   3H5M    T   6          3H5M        T   6   1.102  -7.443  -2.209
   70    H6     T   6           H6         T   6   3.552  -7.128  -1.843
   71   1H5*    C   7          1H5*        C   7   8.744  -9.697  -0.514
   72   2H5*    C   7          2H5*        C   7   9.677 -11.095  -0.990
   73    H4*    C   7           H4*        C   7   9.188 -11.141   1.392
   74    H3*    C   7           H3*        C   7   8.692 -13.421  -0.180
   75   1H2*    C   7          1H2*        C   7   6.388 -14.079   1.159
   76   2H2*    C   7          2H2*        C   7   6.303 -13.102  -0.248
   77    H1*    C   7           H1*        C   7   6.489 -12.224   2.607
   78   1H4     C   7          1H4         C   7   0.699  -9.844   0.484
   79   2H4     C   7          2H4         C   7   0.787  -9.734   2.233
   80    H5     C   7           H5         C   7   2.647 -10.405  -0.776
   81    H6     C   7           H6         C   7   4.960 -11.290  -0.653
   82    H3T    C   7           H3T        C   7   8.569 -14.458   1.846
   83   1H5*    G   8          1H5*        G   8  -3.605 -12.525  12.538
   84   2H5*    G   8          2H5*        G   8  -3.994 -12.004  10.911
   85    H4*    G   8           H4*        G   8  -1.152 -12.792  11.717
   86    H3*    G   8           H3*        G   8  -2.553 -10.151  12.134
   87   1H2*    G   8          1H2*        G   8  -0.004  -9.395  11.238
   88   2H2*    G   8          2H2*        G   8  -1.481  -9.129  10.447
   89    H1*    G   8           H1*        G   8   0.406 -11.329   9.902
   90    H8     G   8           H8         G   8  -2.695  -9.517   8.285
   91    H1     G   8           H1         G   8   2.250 -10.487   4.322
   92   1H2     G   8          1H2         G   8   3.674 -11.984   7.037
   93   2H2     G   8          2H2         G   8   3.895 -11.546   5.339
   94    H5T    G   8           H5T        G   8  -3.111 -14.011  10.146
   95   1H5*    A   9          1H5*        A   9   1.649 -10.146  12.631
   96   2H5*    A   9          2H5*        A   9   2.375  -9.177  13.977
   97    H4*    A   9           H4*        A   9   3.679  -8.801  12.037
   98    H3*    A   9           H3*        A   9   2.583  -6.691  13.138
   99   1H2*    A   9          1H2*        A   9   3.448  -5.432  10.669
  100   2H2*    A   9          2H2*        A   9   1.759  -5.752  11.153
  101    H1*    A   9           H1*        A   9   3.645  -7.557   9.508
  102    H8     A   9           H8         A   9  -0.196  -6.782   9.757
  103   1H6     A   9          1H6         A   9   0.305  -6.296   3.476
  104   2H6     A   9          2H6         A   9  -0.792  -5.886   4.737
  105    H2     A   9           H2         A   9   4.291  -7.042   5.050
  106   1H5*    A  10          1H5*        A  10   6.359  -6.372  10.676
  107   2H5*    A  10          2H5*        A  10   7.910  -5.596  10.919
  108    H4*    A  10           H4*        A  10   7.158  -4.456   8.962
  109    H3*    A  10           H3*        A  10   6.431  -2.690  11.311
  110   1H2*    A  10          1H2*        A  10   5.748  -1.279   9.016
  111   2H2*    A  10          2H2*        A  10   4.743  -1.855  10.061
  112    H1*    A  10           H1*        A  10   5.697  -3.487   7.676
  113    H8     A  10           H8         A  10   2.635  -3.144   9.986
  114   1H6     A  10          1H6         A  10  -0.485  -3.162   4.385
  115   2H6     A  10          2H6         A  10  -0.817  -2.898   6.074
  116    H2     A  10           H2         A  10   3.731  -3.343   3.607
  117   1H5*    T  11          1H5*        T  11   9.038  -1.754   7.614
  118   2H5*    T  11          2H5*        T  11  10.180  -0.369   7.772
  119    H4*    T  11           H4*        T  11   9.039  -0.606   5.429
  120    H3*    T  11           H3*        T  11   9.008   1.905   7.013
  121   1H2*    T  11          1H2*        T  11   7.212   2.432   4.720
  122   2H2*    T  11          2H2*        T  11   6.746   2.328   6.355
  123    H1*    T  11           H1*        T  11   6.839   0.070   4.260
  124    H3     T  11           H3         T  11   2.327   0.377   4.106
  125   1H5M    T  11          1H5M        T  11   2.192   1.484   8.767
  126   2H5M    T  11          2H5M        T  11   2.768  -0.128   9.132
  127   3H5M    T  11          3H5M        T  11   3.828   1.270   9.327
  128    H6     T  11           H6         T  11   5.684   0.718   7.624
  129   1H5*    A  12          1H5*        A  12   8.280   1.579   2.836
  130   2H5*    A  12          2H5*        A  12   9.391   2.426   1.800
  131    H4*    A  12           H4*        A  12   7.474   2.153   0.633
  132    H3*    A  12           H3*        A  12   7.835   4.980   1.567
  133   1H2*    A  12          1H2*        A  12   5.344   5.221   0.151
  134   2H2*    A  12          2H2*        A  12   5.566   5.586   1.775
  135    H1*    A  12           H1*        A  12   4.621   2.961   0.624
  136    H8     A  12           H8         A  12   5.150   3.836   4.211
  137   1H6     A  12          1H6         A  12  -1.266   4.113   4.280
  138   2H6     A  12          2H6         A  12  -0.049   4.167   5.436
  139    H2     A  12           H2         A  12   0.125   3.720   0.215
  140   1H5*    G  13          1H5*        G  13   5.751   4.940  -2.241
  141   2H5*    G  13          2H5*        G  13   6.376   6.078  -3.352
  142    H4*    G  13           H4*        G  13   3.981   6.083  -3.460
  143    H3*    G  13           H3*        G  13   5.211   8.629  -2.388
  144   1H2*    G  13          1H2*        G  13   2.444   9.154  -2.254
  145   2H2*    G  13          2H2*        G  13   3.505   8.949  -0.929
  146    H1*    G  13           H1*        G  13   1.725   6.802  -1.978
  147    H8     G  13           H8         G  13   4.007   7.482   1.002
  148    H1     G  13           H1         G  13  -2.258   7.006   2.404
  149   1H2     G  13          1H2         G  13  -2.680   6.663  -0.868
  150   2H2     G  13          2H2         G  13  -3.432   6.962   0.673
  151   1H5*    G  14          1H5*        G  14   1.433   8.862  -4.596
  152   2H5*    G  14          2H5*        G  14   1.358  10.055  -5.849
  153    H4*    G  14           H4*        G  14  -0.752  10.196  -4.715
  154    H3*    G  14           H3*        G  14   1.070  12.414  -3.646
  155   1H2*    G  14          1H2*        G  14  -1.768  12.566  -2.914
  156   2H2*    G  14          2H2*        G  14  -0.300  12.935  -1.987
  157    H1*    G  14           H1*        G  14  -1.921  10.475  -2.197
  158    H8     G  14           H8         G  14   1.678  10.802  -0.789
  159    H1     G  14           H1         G  14  -2.904  10.079   3.665
  160   1H2     G  14          1H2         G  14  -4.993  10.364   0.998
  161   2H2     G  14          2H2         G  14  -4.867  10.079   2.726
  162    H3T    G  14           H3T        G  14   0.216  12.672  -5.720
  163   1H5*    C  15          1H5*      NPC  15  -8.747 -10.442   2.574
  164   2H5*    C  15          2H5*      NPC  15 -10.447  -9.929   2.823
  165    H4*    C  15           H4*      NPC  15  -9.727 -10.133   5.021
  166    H3*    C  15           H3*      NPC  15 -10.092  -7.428   4.410
  167   1H2*    C  15          1H2*      NPC  15  -7.871  -6.568   5.634
  168   2H2*    C  15          2H2*      NPC  15  -7.886  -6.915   3.932
  169    H1*    C  15           H1*      NPC  15  -6.893  -8.584   6.196
  170    H3     C  15           H3       NPC  15  -2.690  -8.915   5.086
  171   1H4     C  15          1H4       NPC  15  -2.092  -8.319   1.707
  172   2H4     C  15          2H4       NPC  15  -1.263  -8.787   3.142
  173    H5     C  15           H5       NPC  15  -4.356  -8.248   1.379
  174    H6     C  15           H6       NPC  15  -6.622  -8.319   2.492
  175    H5T    C  15           H5T      NPC  15  -9.770  -7.790   2.477
  176   1H5*    T  16          1H5*        T  16  -8.614  -8.021   8.974
  177   2H5*    T  16          2H5*        T  16  -9.713  -7.027   9.920
  178    H4*    T  16           H4*        T  16  -7.508  -7.231  10.990
  179    H3*    T  16           H3*        T  16  -8.504  -4.549  10.439
  180   1H2*    T  16          1H2*        T  16  -5.814  -3.796  10.739
  181   2H2*    T  16          2H2*        T  16  -6.709  -3.878   9.235
  182    H1*    T  16           H1*        T  16  -4.886  -5.866  10.547
  183    H3     T  16           H3         T  16  -1.835  -5.936   7.238
  184   1H5M    T  16          1H5M        T  16  -5.884  -5.765   4.240
  185   2H5M    T  16          2H5M        T  16  -6.585  -4.349   4.996
  186   3H5M    T  16          3H5M        T  16  -5.047  -4.220   4.129
  187    H6     T  16           H6         T  16  -6.567  -5.070   7.397
  188   1H5*    T  17          1H5*        T  17  -5.107  -2.713  12.484
  189   2H5*    T  17          2H5*        T  17  -4.712  -4.397  12.741
  190    H4*    T  17           H4*        T  17  -3.653  -3.803  14.966
  191    H3*    T  17           H3*        T  17  -4.870  -1.427  15.176
  192   1H2*    T  17          1H2*        T  17  -3.206   0.172  13.746
  193   2H2*    T  17          2H2*        T  17  -4.490  -0.730  12.891
  194    H1*    T  17           H1*        T  17  -1.487  -1.394  13.081
  195    H3     T  17           H3         T  17  -0.373  -2.859   8.999
  196   1H5M    T  17          1H5M        T  17  -5.620  -1.360   8.909
  197   2H5M    T  17          2H5M        T  17  -4.583  -0.458   7.841
  198   3H5M    T  17          3H5M        T  17  -4.878  -2.170   7.520
  199    H6     T  17           H6         T  17  -4.490  -1.298  10.861
  200   1H5*    G  18          1H5*        G  18  -0.188  -0.999  15.700
  201   2H5*    G  18          2H5*        G  18   0.277   0.289  16.792
  202    H4*    G  18           H4*        G  18   1.897   0.184  14.855
  203    H3*    G  18           H3*        G  18   0.350   2.602  15.033
  204   1H2*    G  18          1H2*        G  18   2.615   2.149  13.062
  205   2H2*    G  18          2H2*        G  18   1.300   3.257  12.722
  206    H1*    G  18           H1*        G  18   1.333   0.623  11.678
  207    H8     G  18           H8         G  18  -1.428   2.440  13.720
  208    H1     G  18           H1         G  18  -2.663   1.480   7.376
  209   1H2     G  18          1H2         G  18   0.127   0.365   7.071
  210   2H2     G  18          2H2         G  18  -1.575   0.380   6.600
  211   1H5*    T  19          1H5*        T  19   4.947   2.938  13.804
  212   2H5*    T  19          2H5*        T  19   5.554   4.376  14.646
  213    H4*    T  19           H4*        T  19   6.508   4.259  12.415
  214    H3*    T  19           H3*        T  19   5.026   6.643  13.205
  215   1H2*    T  19          1H2*        T  19   4.718   7.233  10.567
  216   2H2*    T  19          2H2*        T  19   3.516   6.558  11.570
  217    H1*    T  19           H1*        T  19   5.555   5.141   9.810
  218    H3     T  19           H3         T  19   2.423   3.803   6.524
  219   1H5M    T  19          1H5M        T  19  -0.398   5.759  10.506
  220   2H5M    T  19          2H5M        T  19  -1.096   4.351   9.676
  221   3H5M    T  19          3H5M        T  19  -0.163   4.160  11.158
  222    H6     T  19           H6         T  19   2.077   5.018  11.153
  223   1H5*    C  20          1H5*      NPC  20   8.212   6.430   9.754
  224   2H5*    C  20          2H5*      NPC  20   9.301   7.804   9.792
  225    H4*    C  20           H4*      NPC  20   9.068   7.039   7.462
  226    H3*    C  20           H3*      NPC  20   7.926   9.671   8.215
  227   1H2*    C  20          1H2*      NPC  20   7.492   9.338   5.350
  228   2H2*    C  20          2H2*      NPC  20   6.336   9.719   6.636
  229    H1*    C  20           H1*      NPC  20   6.952   7.069   5.434
  230    H3     C  20           H3       NPC  20   2.645   7.246   4.253
  231   1H4     C  20          1H4       NPC  20   0.554   7.740   7.064
  232   2H4     C  20          2H4       NPC  20   0.499   7.400   5.393
  233    H5     C  20           H5       NPC  20   2.611   7.935   8.423
  234    H6     C  20           H6       NPC  20   5.051   8.116   8.262
  235   1H5*    C  21          1H5*      NPC  21   9.047   9.812   4.149
  236   2H5*    C  21          2H5*      NPC  21  10.360  11.009   4.034
  237    H4*    C  21           H4*      NPC  21   9.159  11.056   2.072
  238    H3*    C  21           H3*      NPC  21   8.884  13.397   3.770
  239   1H2*    C  21          1H2*      NPC  21   6.928  13.841   1.515
  240   2H2*    C  21          2H2*      NPC  21   6.473  13.622   3.244
  241    H1*    C  21           H1*      NPC  21   6.382  11.596   0.990
  242    H3     C  21           H3       NPC  21   2.132  11.195   2.491
  243   1H4     C  21          1H4       NPC  21   1.924  11.130   5.941
  244   2H4     C  21          2H4       NPC  21   0.987  10.875   4.517
  245    H5     C  21           H5       NPC  21   4.162  11.440   6.036
  246    H6     C  21           H6       NPC  21   6.372  11.641   4.646
  247    H3T    C  21           H3T      NPC  21   9.274  14.473   1.899
   
  Start of MODEL          11
 Raw file had  247 H/Q atoms
  Start of MODEL   11
    1   1H5*    C   1          1H5*        C   1  -8.472  12.192   8.756
    2   2H5*    C   1          2H5*        C   1  -9.380  10.913   9.554
    3    H4*    C   1           H4*        C   1  -9.543  10.893   7.017
    4    H3*    C   1           H3*        C   1  -9.407   8.553   8.534
    5   1H2*    C   1          1H2*        C   1  -7.484   7.363   7.029
    6   2H2*    C   1          2H2*        C   1  -7.087   8.229   8.445
    7    H1*    C   1           H1*        C   1  -7.104   8.987   5.562
    8   1H4     C   1          1H4         C   1  -0.910  10.094   7.438
    9   2H4     C   1          2H4         C   1  -1.081  10.167   5.668
   10    H5     C   1           H5         C   1  -2.786   9.436   8.736
   11    H6     C   1           H6         C   1  -5.292   9.090   8.688
   12    H5T    C   1           H5T        C   1  -7.418   9.795   9.815
   13   1H5*    C   2          1H5*        C   2 -10.741   8.650   4.161
   14   2H5*    C   2          2H5*        C   2 -11.778   7.592   3.262
   15    H4*    C   2           H4*        C   2  -9.825   7.553   2.009
   16    H3*    C   2           H3*        C   2  -9.736   5.069   3.743
   17   1H2*    C   2          1H2*        C   2  -7.884   5.214   1.399
   18   2H2*    C   2          2H2*        C   2  -7.592   4.689   3.073
   19    H1*    C   2           H1*        C   2  -7.303   7.358   1.788
   20   1H4     C   2          1H4         C   2  -2.667   6.387   6.336
   21   2H4     C   2          2H4         C   2  -1.854   6.896   4.852
   22    H5     C   2           H5         C   2  -4.937   6.028   6.480
   23    H6     C   2           H6         C   2  -7.064   5.907   5.115
   24   1H5*    T   3          1H5*        T   3  -9.122   5.069  -0.689
   25   2H5*    T   3          2H5*        T   3  -9.851   3.686  -1.495
   26    H4*    T   3           H4*        T   3  -7.653   4.348  -2.530
   27    H3*    T   3           H3*        T   3  -8.212   1.629  -1.645
   28   1H2*    T   3          1H2*        T   3  -5.393   1.394  -1.805
   29   2H2*    T   3          2H2*        T   3  -6.319   1.363  -0.300
   30    H1*    T   3           H1*        T   3  -4.850   3.664  -1.564
   31    H3     T   3           H3         T   3  -2.036   3.700   1.979
   32   1H5M    T   3          1H5M        T   3  -5.792   3.308   4.931
   33   2H5M    T   3          2H5M        T   3  -7.097   2.760   3.878
   34   3H5M    T   3          3H5M        T   3  -5.855   1.633   4.411
   35    H6     T   3           H6         T   3  -6.746   2.755   1.445
   36   1H5*    A   4          1H5*        A   4  -4.589   2.202  -3.965
   37   2H5*    A   4          2H5*        A   4  -4.285   1.212  -5.377
   38    H4*    A   4           H4*        A   4  -2.229   1.593  -4.212
   39    H3*    A   4           H3*        A   4  -3.109  -1.294  -4.014
   40   1H2*    A   4          1H2*        A   4  -0.522  -1.064  -2.733
   41   2H2*    A   4          2H2*        A   4  -2.015  -1.613  -1.996
   42    H1*    A   4           H1*        A   4  -0.780   1.103  -2.090
   43    H8     A   4           H8         A   4  -3.834   0.038  -0.178
   44   1H6     A   4          1H6         A   4  -0.046  -0.029   4.899
   45   2H6     A   4          2H6         A   4  -1.724   0.003   4.395
   46    H2     A   4           H2         A   4   2.434   0.343   1.374
   47   1H5*    T   5          1H5*        T   5   1.338  -0.347  -3.997
   48   2H5*    T   5          2H5*        T   5   2.048  -1.161  -5.397
   49    H4*    T   5           H4*        T   5   3.695  -1.234  -3.630
   50    H3*    T   5           H3*        T   5   2.425  -3.748  -4.458
   51   1H2*    T   5          1H2*        T   5   3.954  -4.605  -2.151
   52   2H2*    T   5          2H2*        T   5   2.202  -4.659  -2.415
   53    H1*    T   5           H1*        T   5   3.877  -2.667  -0.969
   54    H3     T   5           H3         T   5   1.605  -3.583   2.810
   55   1H5M    T   5          1H5M        T   5  -2.321  -4.516   0.323
   56   2H5M    T   5          2H5M        T   5  -2.415  -2.796   0.002
   57   3H5M    T   5          3H5M        T   5  -1.975  -3.912  -1.303
   58    H6     T   5           H6         T   5   0.339  -3.264  -1.836
   59   1H5*    T   6          1H5*        T   6   6.570  -4.343  -2.832
   60   2H5*    T   6          2H5*        T   6   7.456  -5.467  -3.850
   61    H4*    T   6           H4*        T   6   7.866  -6.084  -1.484
   62    H3*    T   6           H3*        T   6   6.166  -7.939  -3.112
   63   1H2*    T   6          1H2*        T   6   6.408  -9.130  -0.441
   64   2H2*    T   6          2H2*        T   6   5.034  -8.801  -1.388
   65    H1*    T   6           H1*        T   6   6.315  -7.098   0.726
   66    H3     T   6           H3         T   6   2.429  -6.890   3.005
   67   1H5M    T   6          1H5M        T   6   1.219  -6.701  -2.326
   68   2H5M    T   6          2H5M        T   6   0.338  -7.868  -1.359
   69   3H5M    T   6          3H5M        T   6   0.076  -6.144  -1.086
   70    H6     T   6           H6         T   6   3.542  -6.975  -1.685
   71   1H5*    C   7          1H5*        C   7   8.783  -9.510  -0.018
   72   2H5*    C   7          2H5*        C   7   9.754 -10.878  -0.534
   73    H4*    C   7           H4*        C   7   9.070 -11.139   1.816
   74    H3*    C   7           H3*        C   7   8.574 -13.219  -0.112
   75   1H2*    C   7          1H2*        C   7   6.290 -14.005   1.248
   76   2H2*    C   7          2H2*        C   7   6.250 -13.005  -0.181
   77    H1*    C   7           H1*        C   7   6.263 -12.177   2.731
   78   1H4     C   7          1H4         C   7   0.551  -9.883   0.240
   79   2H4     C   7          2H4         C   7   0.601  -9.908   2.008
   80    H5     C   7           H5         C   7   2.605 -10.416  -0.922
   81    H6     C   7           H6         C   7   4.991 -11.217  -0.637
   82    H3T    C   7           H3T        C   7   8.422 -14.520   1.730
   83   1H5*    G   8          1H5*        G   8  -3.555 -12.413  12.251
   84   2H5*    G   8          2H5*        G   8  -3.807 -11.839  10.610
   85    H4*    G   8           H4*        G   8  -1.052 -12.735  11.627
   86    H3*    G   8           H3*        G   8  -2.412 -10.139  12.154
   87   1H2*    G   8          1H2*        G   8  -0.039  -9.141  11.172
   88   2H2*    G   8          2H2*        G   8  -1.540  -9.057  10.365
   89    H1*    G   8           H1*        G   8   0.543 -11.040   9.792
   90    H8     G   8           H8         G   8  -2.713  -9.516   8.225
   91    H1     G   8           H1         G   8   2.135 -10.661   4.182
   92   1H2     G   8          1H2         G   8   3.611 -11.961   7.025
   93   2H2     G   8          2H2         G   8   3.821 -11.567   5.320
   94    H5T    G   8           H5T        G   8  -2.944 -13.831   9.882
   95   1H5*    A   9          1H5*        A   9   1.775 -10.215  12.264
   96   2H5*    A   9          2H5*        A   9   2.673  -9.606  13.642
   97    H4*    A   9           H4*        A   9   3.921  -8.802  11.825
   98    H3*    A   9           H3*        A   9   2.704  -6.841  13.070
   99   1H2*    A   9          1H2*        A   9   3.420  -5.409  10.701
  100   2H2*    A   9          2H2*        A   9   1.765  -5.758  11.182
  101    H1*    A   9           H1*        A   9   3.599  -7.457   9.341
  102    H8     A   9           H8         A   9  -0.266  -6.623   9.769
  103   1H6     A   9          1H6         A   9  -0.030  -6.567   3.480
  104   2H6     A   9          2H6         A   9  -1.026  -5.986   4.767
  105    H2     A   9           H2         A   9   3.974  -7.480   4.942
  106   1H5*    A  10          1H5*        A  10   6.793  -6.347  11.080
  107   2H5*    A  10          2H5*        A  10   8.157  -5.304  11.450
  108    H4*    A  10           H4*        A  10   7.428  -4.596   9.224
  109    H3*    A  10           H3*        A  10   6.570  -2.575  11.294
  110   1H2*    A  10          1H2*        A  10   6.105  -1.501   8.756
  111   2H2*    A  10          2H2*        A  10   5.012  -1.854   9.845
  112    H1*    A  10           H1*        A  10   5.963  -3.813   7.757
  113    H8     A  10           H8         A  10   2.868  -3.089   9.941
  114   1H6     A  10          1H6         A  10  -0.114  -3.346   4.315
  115   2H6     A  10          2H6         A  10  -0.483  -2.912   5.948
  116    H2     A  10           H2         A  10   4.087  -3.563   3.626
  117   1H5*    T  11          1H5*        T  11   9.239  -1.604   7.571
  118   2H5*    T  11          2H5*        T  11  10.207  -0.147   7.783
  119    H4*    T  11           H4*        T  11   9.139  -0.392   5.453
  120    H3*    T  11           H3*        T  11   8.900   2.069   7.037
  121   1H2*    T  11          1H2*        T  11   7.129   2.542   4.788
  122   2H2*    T  11          2H2*        T  11   6.635   2.338   6.408
  123    H1*    T  11           H1*        T  11   6.842   0.206   4.249
  124    H3     T  11           H3         T  11   2.304   0.186   4.098
  125   1H5M    T  11          1H5M        T  11   3.369   1.395   9.152
  126   2H5M    T  11          2H5M        T  11   1.946   0.440   8.745
  127   3H5M    T  11          3H5M        T  11   3.418  -0.372   9.234
  128    H6     T  11           H6         T  11   5.627   0.642   7.577
  129   1H5*    A  12          1H5*        A  12   8.256   1.700   2.906
  130   2H5*    A  12          2H5*        A  12   9.355   2.567   1.853
  131    H4*    A  12           H4*        A  12   7.414   2.209   0.735
  132    H3*    A  12           H3*        A  12   7.827   5.083   1.604
  133   1H2*    A  12          1H2*        A  12   5.337   5.285   0.137
  134   2H2*    A  12          2H2*        A  12   5.576   5.678   1.776
  135    H1*    A  12           H1*        A  12   4.592   3.049   0.712
  136    H8     A  12           H8         A  12   5.071   4.045   4.247
  137   1H6     A  12          1H6         A  12  -1.334   3.883   4.317
  138   2H6     A  12          2H6         A  12  -0.129   4.231   5.457
  139    H2     A  12           H2         A  12   0.060   3.623   0.266
  140   1H5*    G  13          1H5*        G  13   5.744   4.884  -1.986
  141   2H5*    G  13          2H5*        G  13   6.415   5.874  -3.274
  142    H4*    G  13           H4*        G  13   4.041   5.975  -3.464
  143    H3*    G  13           H3*        G  13   5.178   8.530  -2.371
  144   1H2*    G  13          1H2*        G  13   2.382   9.005  -2.412
  145   2H2*    G  13          2H2*        G  13   3.380   8.863  -1.037
  146    H1*    G  13           H1*        G  13   1.698   6.643  -2.066
  147    H8     G  13           H8         G  13   3.913   7.459   0.955
  148    H1     G  13           H1         G  13  -2.325   7.082   2.359
  149   1H2     G  13          1H2         G  13  -2.781   6.749  -0.955
  150   2H2     G  13          2H2         G  13  -3.514   7.045   0.593
  151   1H5*    G  14          1H5*        G  14   1.560   8.762  -4.749
  152   2H5*    G  14          2H5*        G  14   1.483  10.045  -5.939
  153    H4*    G  14           H4*        G  14  -0.676   9.949  -4.778
  154    H3*    G  14           H3*        G  14   1.034  12.329  -4.076
  155   1H2*    G  14          1H2*        G  14  -1.605  12.599  -2.821
  156   2H2*    G  14          2H2*        G  14  -0.015  12.740  -2.112
  157    H1*    G  14           H1*        G  14  -1.817  10.393  -2.313
  158    H8     G  14           H8         G  14   1.682  10.642  -0.796
  159    H1     G  14           H1         G  14  -2.962  10.269   3.627
  160   1H2     G  14          1H2         G  14  -5.084  10.564   0.986
  161   2H2     G  14          2H2         G  14  -4.898  10.313   2.714
  162    H3T    G  14           H3T        G  14  -0.197  12.333  -5.951
  163   1H5*    C  15          1H5*      NPC  15  -9.141 -10.292   2.491
  164   2H5*    C  15          2H5*      NPC  15 -10.694  -9.554   2.850
  165    H4*    C  15           H4*      NPC  15  -9.831 -10.023   4.980
  166    H3*    C  15           H3*      NPC  15 -10.058  -7.264   4.420
  167   1H2*    C  15          1H2*      NPC  15  -7.843  -6.698   5.904
  168   2H2*    C  15          2H2*      NPC  15  -7.795  -6.776   4.134
  169    H1*    C  15           H1*      NPC  15  -6.956  -8.818   6.195
  170    H3     C  15           H3       NPC  15  -2.771  -8.974   4.989
  171   1H4     C  15          1H4       NPC  15  -2.223  -8.354   1.592
  172   2H4     C  15          2H4       NPC  15  -1.387  -8.856   3.016
  173    H5     C  15           H5       NPC  15  -4.517  -8.203   1.321
  174    H6     C  15           H6       NPC  15  -6.757  -8.232   2.513
  175    H5T    C  15           H5T      NPC  15  -9.763  -7.530   2.520
  176   1H5*    T  16          1H5*        T  16  -9.129  -7.849   9.159
  177   2H5*    T  16          2H5*        T  16  -9.962  -6.553  10.011
  178    H4*    T  16           H4*        T  16  -7.660  -7.164  10.903
  179    H3*    T  16           H3*        T  16  -8.549  -4.410  10.611
  180   1H2*    T  16          1H2*        T  16  -5.821  -3.848  10.733
  181   2H2*    T  16          2H2*        T  16  -6.811  -3.828   9.268
  182    H1*    T  16           H1*        T  16  -5.107  -6.005  10.453
  183    H3     T  16           H3         T  16  -1.921  -5.806   7.260
  184   1H5M    T  16          1H5M        T  16  -5.769  -5.331   4.097
  185   2H5M    T  16          2H5M        T  16  -6.612  -4.063   4.992
  186   3H5M    T  16          3H5M        T  16  -5.054  -3.735   4.261
  187    H6     T  16           H6         T  16  -6.649  -4.853   7.354
  188   1H5*    T  17          1H5*        T  17  -4.965  -2.825  12.413
  189   2H5*    T  17          2H5*        T  17  -4.467  -4.532  12.519
  190    H4*    T  17           H4*        T  17  -3.314  -3.942  14.720
  191    H3*    T  17           H3*        T  17  -4.641  -1.642  14.965
  192   1H2*    T  17          1H2*        T  17  -3.003   0.038  13.567
  193   2H2*    T  17          2H2*        T  17  -4.272  -0.881  12.706
  194    H1*    T  17           H1*        T  17  -1.251  -1.476  12.868
  195    H3     T  17           H3         T  17  -0.055  -2.753   8.754
  196   1H5M    T  17          1H5M        T  17  -5.436  -1.780   8.712
  197   2H5M    T  17          2H5M        T  17  -4.572  -0.606   7.756
  198   3H5M    T  17          3H5M        T  17  -4.604  -2.307   7.255
  199    H6     T  17           H6         T  17  -4.307  -1.464  10.661
  200   1H5*    G  18          1H5*        G  18  -0.105  -1.044  15.661
  201   2H5*    G  18          2H5*        G  18   0.381   0.269  16.795
  202    H4*    G  18           H4*        G  18   1.991   0.147  14.866
  203    H3*    G  18           H3*        G  18   0.437   2.595  15.095
  204   1H2*    G  18          1H2*        G  18   2.672   2.155  13.042
  205   2H2*    G  18          2H2*        G  18   1.332   3.242  12.773
  206    H1*    G  18           H1*        G  18   1.399   0.663  11.645
  207    H8     G  18           H8         G  18  -1.348   2.360  13.768
  208    H1     G  18           H1         G  18  -2.758   1.767   7.501
  209   1H2     G  18          1H2         G  18   0.044   0.551   7.038
  210   2H2     G  18          2H2         G  18  -1.519   0.952   6.448
  211   1H5*    T  19          1H5*        T  19   4.767   2.850  13.719
  212   2H5*    T  19          2H5*        T  19   5.566   4.103  14.645
  213    H4*    T  19           H4*        T  19   6.435   4.268  12.433
  214    H3*    T  19           H3*        T  19   4.821   6.588  13.295
  215   1H2*    T  19          1H2*        T  19   4.675   7.214  10.581
  216   2H2*    T  19          2H2*        T  19   3.454   6.608  11.525
  217    H1*    T  19           H1*        T  19   5.499   5.095   9.846
  218    H3     T  19           H3         T  19   2.387   3.829   6.547
  219   1H5M    T  19          1H5M        T  19  -0.389   5.871  10.536
  220   2H5M    T  19          2H5M        T  19  -1.158   4.429   9.841
  221   3H5M    T  19          3H5M        T  19  -0.151   4.343  11.292
  222    H6     T  19           H6         T  19   2.030   5.030  11.226
  223   1H5*    C  20          1H5*      NPC  20   8.206   6.446   9.867
  224   2H5*    C  20          2H5*      NPC  20   9.050   8.004   9.897
  225    H4*    C  20           H4*      NPC  20   8.984   7.018   7.596
  226    H3*    C  20           H3*      NPC  20   7.835   9.688   8.244
  227   1H2*    C  20          1H2*      NPC  20   7.460   9.249   5.378
  228   2H2*    C  20          2H2*      NPC  20   6.260   9.637   6.649
  229    H1*    C  20           H1*      NPC  20   6.899   6.960   5.500
  230    H3     C  20           H3       NPC  20   2.600   7.198   4.275
  231   1H4     C  20          1H4       NPC  20   0.462   7.827   6.974
  232   2H4     C  20          2H4       NPC  20   0.454   7.459   5.315
  233    H5     C  20           H5       NPC  20   2.546   7.970   8.432
  234    H6     C  20           H6       NPC  20   4.956   8.107   8.279
  235   1H5*    C  21          1H5*      NPC  21   8.974   9.651   4.136
  236   2H5*    C  21          2H5*      NPC  21  10.345  10.756   3.978
  237    H4*    C  21           H4*      NPC  21   9.159  10.939   2.031
  238    H3*    C  21           H3*      NPC  21   8.820  13.247   3.747
  239   1H2*    C  21          1H2*      NPC  21   6.952  13.659   1.399
  240   2H2*    C  21          2H2*      NPC  21   6.416  13.518   3.113
  241    H1*    C  21           H1*      NPC  21   6.366  11.384   0.968
  242    H3     C  21           H3       NPC  21   2.113  11.029   2.445
  243   1H4     C  21          1H4       NPC  21   1.930  11.060   5.917
  244   2H4     C  21          2H4       NPC  21   0.947  10.821   4.520
  245    H5     C  21           H5       NPC  21   4.131  11.403   6.004
  246    H6     C  21           H6       NPC  21   6.356  11.536   4.568
  247    H3T    C  21           H3T      NPC  21   9.244  14.370   1.951
   
  Start of MODEL          12
 Raw file had  247 H/Q atoms
  Start of MODEL   12
    1   1H5*    C   1          1H5*        C   1  -8.676  12.321   8.471
    2   2H5*    C   1          2H5*        C   1  -9.518  11.022   9.305
    3    H4*    C   1           H4*        C   1  -9.337  10.858   6.732
    4    H3*    C   1           H3*        C   1  -9.361   8.631   8.431
    5   1H2*    C   1          1H2*        C   1  -7.282   7.379   7.215
    6   2H2*    C   1          2H2*        C   1  -7.018   8.371   8.613
    7    H1*    C   1           H1*        C   1  -6.908   8.967   5.674
    8   1H4     C   1          1H4         C   1  -0.661  10.083   7.454
    9   2H4     C   1          2H4         C   1  -0.956  10.113   5.713
   10    H5     C   1           H5         C   1  -2.568   9.300   8.822
   11    H6     C   1           H6         C   1  -5.078   9.011   8.813
   12    H5T    C   1           H5T        C   1  -7.479  10.209   9.900
   13   1H5*    C   2          1H5*        C   2 -10.572   8.502   4.018
   14   2H5*    C   2          2H5*        C   2 -11.587   7.356   3.206
   15    H4*    C   2           H4*        C   2  -9.631   7.216   1.971
   16    H3*    C   2           H3*        C   2  -9.516   4.932   3.959
   17   1H2*    C   2          1H2*        C   2  -7.666   4.868   1.618
   18   2H2*    C   2          2H2*        C   2  -7.363   4.496   3.325
   19    H1*    C   2           H1*        C   2  -7.112   7.014   1.769
   20   1H4     C   2          1H4         C   2  -2.489   6.587   6.410
   21   2H4     C   2          2H4         C   2  -1.651   6.991   4.904
   22    H5     C   2           H5         C   2  -4.704   6.074   6.544
   23    H6     C   2           H6         C   2  -6.832   5.898   5.258
   24   1H5*    T   3          1H5*        T   3  -8.903   4.860  -0.365
   25   2H5*    T   3          2H5*        T   3  -9.687   3.559  -1.259
   26    H4*    T   3           H4*        T   3  -7.508   4.228  -2.311
   27    H3*    T   3           H3*        T   3  -8.126   1.494  -1.615
   28   1H2*    T   3          1H2*        T   3  -5.346   1.121  -1.640
   29   2H2*    T   3          2H2*        T   3  -6.278   1.119  -0.155
   30    H1*    T   3           H1*        T   3  -4.698   3.364  -1.415
   31    H3     T   3           H3         T   3  -1.873   3.601   2.037
   32   1H5M    T   3          1H5M        T   3  -5.616   3.164   5.061
   33   2H5M    T   3          2H5M        T   3  -6.853   2.412   4.052
   34   3H5M    T   3          3H5M        T   3  -5.509   1.458   4.661
   35    H6     T   3           H6         T   3  -6.549   2.457   1.663
   36   1H5*    A   4          1H5*        A   4  -4.447   2.301  -3.529
   37   2H5*    A   4          2H5*        A   4  -4.148   1.663  -5.133
   38    H4*    A   4           H4*        A   4  -2.045   1.745  -4.135
   39    H3*    A   4           H3*        A   4  -3.064  -1.096  -3.977
   40   1H2*    A   4          1H2*        A   4  -0.384  -1.067  -2.840
   41   2H2*    A   4          2H2*        A   4  -1.876  -1.526  -2.025
   42    H1*    A   4           H1*        A   4  -0.479   1.100  -2.112
   43    H8     A   4           H8         A   4  -3.534  -0.063  -0.130
   44   1H6     A   4          1H6         A   4   0.278   0.039   4.893
   45   2H6     A   4          2H6         A   4  -1.376  -0.241   4.415
   46    H2     A   4           H2         A   4   2.725   0.451   1.369
   47   1H5*    T   5          1H5*        T   5   1.271  -0.436  -4.390
   48   2H5*    T   5          2H5*        T   5   2.000  -1.348  -5.700
   49    H4*    T   5           H4*        T   5   3.556  -1.330  -3.812
   50    H3*    T   5           H3*        T   5   2.303  -3.911  -4.582
   51   1H2*    T   5          1H2*        T   5   3.926  -4.553  -2.276
   52   2H2*    T   5          2H2*        T   5   2.173  -4.727  -2.510
   53    H1*    T   5           H1*        T   5   3.723  -2.557  -1.193
   54    H3     T   5           H3         T   5   1.499  -3.308   2.691
   55   1H5M    T   5          1H5M        T   5  -2.063  -4.960  -0.586
   56   2H5M    T   5          2H5M        T   5  -2.601  -3.721   0.527
   57   3H5M    T   5          3H5M        T   5  -2.300  -3.310  -1.163
   58    H6     T   5           H6         T   5   0.218  -3.422  -1.963
   59   1H5*    T   6          1H5*        T   6   6.381  -4.266  -3.028
   60   2H5*    T   6          2H5*        T   6   7.483  -5.284  -3.950
   61    H4*    T   6           H4*        T   6   7.678  -5.897  -1.588
   62    H3*    T   6           H3*        T   6   6.524  -7.904  -3.439
   63   1H2*    T   6          1H2*        T   6   6.027  -9.176  -0.934
   64   2H2*    T   6          2H2*        T   6   4.840  -8.572  -2.047
   65    H1*    T   6           H1*        T   6   6.059  -7.201   0.353
   66    H3     T   6           H3         T   6   2.263  -6.749   2.709
   67   1H5M    T   6          1H5M        T   6   0.912  -6.806  -2.609
   68   2H5M    T   6          2H5M        T   6  -0.043  -7.765  -1.495
   69   3H5M    T   6          3H5M        T   6  -0.135  -6.012  -1.410
   70    H6     T   6           H6         T   6   3.234  -6.974  -2.018
   71   1H5*    C   7          1H5*        C   7   8.697  -9.418   0.368
   72   2H5*    C   7          2H5*        C   7   9.796 -10.730  -0.100
   73    H4*    C   7           H4*        C   7   8.786 -11.299   2.030
   74    H3*    C   7           H3*        C   7   8.349 -13.053  -0.262
   75   1H2*    C   7          1H2*        C   7   6.141 -14.048   1.170
   76   2H2*    C   7          2H2*        C   7   6.022 -12.965  -0.208
   77    H1*    C   7           H1*        C   7   6.091 -12.264   2.736
   78   1H4     C   7          1H4         C   7   0.340  -9.995   0.290
   79   2H4     C   7          2H4         C   7   0.415  -9.946   2.057
   80    H5     C   7           H5         C   7   2.495 -10.316  -0.879
   81    H6     C   7           H6         C   7   4.843 -11.138  -0.593
   82    H3T    C   7           H3T        C   7   8.390 -14.630   1.288
   83   1H5*    G   8          1H5*        G   8  -3.355 -12.436  12.873
   84   2H5*    G   8          2H5*        G   8  -4.033 -11.845  11.369
   85    H4*    G   8           H4*        G   8  -1.103 -12.717  11.729
   86    H3*    G   8           H3*        G   8  -2.381 -10.060  12.333
   87   1H2*    G   8          1H2*        G   8   0.005  -9.265  11.109
   88   2H2*    G   8          2H2*        G   8  -1.571  -9.095  10.453
   89    H1*    G   8           H1*        G   8   0.235 -11.333   9.837
   90    H8     G   8           H8         G   8  -2.839  -9.475   8.329
   91    H1     G   8           H1         G   8   1.927 -10.834   4.245
   92   1H2     G   8          1H2         G   8   3.339 -12.313   7.045
   93   2H2     G   8          2H2         G   8   3.541 -11.899   5.342
   94    H5T    G   8           H5T        G   8  -3.396 -13.840  10.444
   95   1H5*    A   9          1H5*        A   9   1.909 -10.239  12.253
   96   2H5*    A   9          2H5*        A   9   2.780  -9.394  13.532
   97    H4*    A   9           H4*        A   9   3.906  -8.787  11.551
   98    H3*    A   9           H3*        A   9   2.638  -6.839  12.820
   99   1H2*    A   9          1H2*        A   9   3.466  -5.452  10.402
  100   2H2*    A   9          2H2*        A   9   1.784  -5.784  10.906
  101    H1*    A   9           H1*        A   9   3.532  -7.591   9.096
  102    H8     A   9           H8         A   9  -0.282  -6.755   9.595
  103   1H6     A   9          1H6         A   9  -0.172  -6.416   3.297
  104   2H6     A   9          2H6         A   9  -1.172  -5.933   4.627
  105    H2     A   9           H2         A   9   3.862  -7.281   4.630
  106   1H5*    A  10          1H5*        A  10   6.633  -6.194  10.898
  107   2H5*    A  10          2H5*        A  10   8.009  -5.203  11.302
  108    H4*    A  10           H4*        A  10   7.274  -4.325   9.178
  109    H3*    A  10           H3*        A  10   6.488  -2.471  11.405
  110   1H2*    A  10          1H2*        A  10   5.747  -1.156   9.067
  111   2H2*    A  10          2H2*        A  10   4.739  -1.764  10.112
  112    H1*    A  10           H1*        A  10   5.799  -3.422   7.793
  113    H8     A  10           H8         A  10   2.602  -3.053   9.920
  114   1H6     A  10          1H6         A  10  -0.261  -3.300   4.238
  115   2H6     A  10          2H6         A  10  -0.656  -2.894   5.874
  116    H2     A  10           H2         A  10   3.971  -3.363   3.611
  117   1H5*    T  11          1H5*        T  11   9.412  -1.370   7.820
  118   2H5*    T  11          2H5*        T  11  10.386   0.060   8.016
  119    H4*    T  11           H4*        T  11   9.431  -0.270   5.644
  120    H3*    T  11           H3*        T  11   9.161   2.279   7.054
  121   1H2*    T  11          1H2*        T  11   7.375   2.669   4.803
  122   2H2*    T  11          2H2*        T  11   6.890   2.528   6.408
  123    H1*    T  11           H1*        T  11   7.136   0.286   4.338
  124    H3     T  11           H3         T  11   2.611   0.316   4.073
  125   1H5M    T  11          1H5M        T  11   3.979   1.206   9.306
  126   2H5M    T  11          2H5M        T  11   2.322   1.372   8.702
  127   3H5M    T  11          3H5M        T  11   2.972  -0.210   9.042
  128    H6     T  11           H6         T  11   5.859   0.863   7.627
  129   1H5*    A  12          1H5*        A  12   8.320   1.785   2.904
  130   2H5*    A  12          2H5*        A  12   9.446   2.539   1.812
  131    H4*    A  12           H4*        A  12   7.552   2.290   0.668
  132    H3*    A  12           H3*        A  12   7.959   5.178   1.593
  133   1H2*    A  12          1H2*        A  12   5.514   5.435   0.118
  134   2H2*    A  12          2H2*        A  12   5.726   5.769   1.775
  135    H1*    A  12           H1*        A  12   4.707   3.205   0.629
  136    H8     A  12           H8         A  12   5.224   4.081   4.213
  137   1H6     A  12          1H6         A  12  -1.190   3.865   4.343
  138   2H6     A  12          2H6         A  12  -0.001   4.231   5.469
  139    H2     A  12           H2         A  12   0.163   3.651   0.274
  140   1H5*    G  13          1H5*        G  13   5.837   4.895  -2.030
  141   2H5*    G  13          2H5*        G  13   6.438   5.760  -3.441
  142    H4*    G  13           H4*        G  13   4.110   5.904  -3.527
  143    H3*    G  13           H3*        G  13   5.272   8.519  -2.647
  144   1H2*    G  13          1H2*        G  13   2.488   9.032  -2.438
  145   2H2*    G  13          2H2*        G  13   3.611   8.906  -1.146
  146    H1*    G  13           H1*        G  13   1.833   6.652  -2.041
  147    H8     G  13           H8         G  13   4.091   7.613   0.926
  148    H1     G  13           H1         G  13  -2.101   6.907   2.388
  149   1H2     G  13          1H2         G  13  -2.581   6.509  -0.907
  150   2H2     G  13          2H2         G  13  -3.306   6.807   0.633
  151   1H5*    G  14          1H5*        G  14   1.287   8.587  -4.804
  152   2H5*    G  14          2H5*        G  14   1.136   9.896  -5.970
  153    H4*    G  14           H4*        G  14  -0.954   9.694  -4.733
  154    H3*    G  14           H3*        G  14   0.663  12.174  -4.263
  155   1H2*    G  14          1H2*        G  14  -1.658  12.484  -2.540
  156   2H2*    G  14          2H2*        G  14   0.032  12.386  -2.077
  157    H1*    G  14           H1*        G  14  -2.004  10.221  -2.239
  158    H8     G  14           H8         G  14   1.548  10.421  -0.828
  159    H1     G  14           H1         G  14  -2.919  10.105   3.745
  160   1H2     G  14          1H2         G  14  -5.160  10.447   1.105
  161   2H2     G  14          2H2         G  14  -4.939  10.215   2.838
  162    H3T    G  14           H3T        G  14  -0.896  12.066  -5.862
  163   1H5*    C  15          1H5*      NPC  15  -9.434 -10.467   2.629
  164   2H5*    C  15          2H5*      NPC  15 -10.875  -9.501   2.916
  165    H4*    C  15           H4*      NPC  15 -10.026 -10.073   5.084
  166    H3*    C  15           H3*      NPC  15 -10.236  -7.343   4.473
  167   1H2*    C  15          1H2*      NPC  15  -7.980  -6.687   5.792
  168   2H2*    C  15          2H2*      NPC  15  -7.985  -6.935   4.039
  169    H1*    C  15           H1*      NPC  15  -7.152  -8.803   6.267
  170    H3     C  15           H3       NPC  15  -2.940  -8.974   5.147
  171   1H4     C  15          1H4       NPC  15  -2.332  -8.508   1.743
  172   2H4     C  15          2H4       NPC  15  -1.533  -8.946   3.199
  173    H5     C  15           H5       NPC  15  -4.635  -8.465   1.414
  174    H6     C  15           H6       NPC  15  -6.880  -8.476   2.544
  175    H5T    C  15           H5T      NPC  15  -9.541  -7.639   2.582
  176   1H5*    T  16          1H5*        T  16  -8.657  -8.022   8.905
  177   2H5*    T  16          2H5*        T  16  -9.821  -7.160   9.896
  178    H4*    T  16           H4*        T  16  -7.684  -7.350  11.031
  179    H3*    T  16           H3*        T  16  -8.719  -4.694  10.775
  180   1H2*    T  16          1H2*        T  16  -6.129  -3.748  10.754
  181   2H2*    T  16          2H2*        T  16  -7.117  -3.944   9.328
  182    H1*    T  16           H1*        T  16  -5.077  -5.800  10.610
  183    H3     T  16           H3         T  16  -2.042  -5.859   7.302
  184   1H5M    T  16          1H5M        T  16  -5.336  -5.030   3.981
  185   2H5M    T  16          2H5M        T  16  -6.857  -5.013   4.883
  186   3H5M    T  16          3H5M        T  16  -5.875  -3.567   4.786
  187    H6     T  16           H6         T  16  -6.785  -4.974   7.441
  188   1H5*    T  17          1H5*        T  17  -4.972  -3.138  12.339
  189   2H5*    T  17          2H5*        T  17  -4.509  -4.808  12.764
  190    H4*    T  17           H4*        T  17  -3.278  -3.948  14.730
  191    H3*    T  17           H3*        T  17  -4.808  -1.764  14.966
  192   1H2*    T  17          1H2*        T  17  -3.375   0.020  13.464
  193   2H2*    T  17          2H2*        T  17  -4.571  -1.041  12.668
  194    H1*    T  17           H1*        T  17  -1.494  -1.394  12.771
  195    H3     T  17           H3         T  17  -0.266  -2.714   8.700
  196   1H5M    T  17          1H5M        T  17  -5.629  -1.967   8.449
  197   2H5M    T  17          2H5M        T  17  -4.882  -0.512   7.810
  198   3H5M    T  17          3H5M        T  17  -4.661  -2.056   6.992
  199    H6     T  17           H6         T  17  -4.548  -1.425  10.545
  200   1H5*    G  18          1H5*        G  18  -0.375  -0.931  15.835
  201   2H5*    G  18          2H5*        G  18   0.057   0.438  16.896
  202    H4*    G  18           H4*        G  18   1.697   0.195  14.995
  203    H3*    G  18           H3*        G  18   0.170   2.691  15.060
  204   1H2*    G  18          1H2*        G  18   2.467   2.118  13.100
  205   2H2*    G  18          2H2*        G  18   1.138   3.189  12.718
  206    H1*    G  18           H1*        G  18   1.216   0.527  11.761
  207    H8     G  18           H8         G  18  -1.603   2.333  13.706
  208    H1     G  18           H1         G  18  -2.585   1.684   7.339
  209   1H2     G  18          1H2         G  18   0.310   0.539   7.105
  210   2H2     G  18          2H2         G  18  -1.271   0.793   6.436
  211   1H5*    T  19          1H5*        T  19   4.524   2.864  13.714
  212   2H5*    T  19          2H5*        T  19   5.332   4.053  14.723
  213    H4*    T  19           H4*        T  19   6.301   4.234  12.581
  214    H3*    T  19           H3*        T  19   4.838   6.655  13.365
  215   1H2*    T  19          1H2*        T  19   4.661   7.279  10.687
  216   2H2*    T  19          2H2*        T  19   3.432   6.616  11.617
  217    H1*    T  19           H1*        T  19   5.515   5.135   9.950
  218    H3     T  19           H3         T  19   2.503   3.916   6.560
  219   1H5M    T  19          1H5M        T  19  -0.366   5.744  10.711
  220   2H5M    T  19          2H5M        T  19  -1.173   4.458   9.780
  221   3H5M    T  19          3H5M        T  19  -0.201   4.121  11.218
  222    H6     T  19           H6         T  19   2.002   5.011  11.246
  223   1H5*    C  20          1H5*      NPC  20   8.535   6.577   9.884
  224   2H5*    C  20          2H5*      NPC  20   9.180   8.239   9.957
  225    H4*    C  20           H4*      NPC  20   9.182   7.270   7.613
  226    H3*    C  20           H3*      NPC  20   7.852   9.840   8.364
  227   1H2*    C  20          1H2*      NPC  20   7.523   9.421   5.469
  228   2H2*    C  20          2H2*      NPC  20   6.318   9.760   6.734
  229    H1*    C  20           H1*      NPC  20   7.130   7.092   5.538
  230    H3     C  20           H3       NPC  20   2.837   7.161   4.248
  231   1H4     C  20          1H4       NPC  20   0.650   7.700   6.945
  232   2H4     C  20          2H4       NPC  20   0.658   7.335   5.288
  233    H5     C  20           H5       NPC  20   2.661   7.902   8.399
  234    H6     C  20           H6       NPC  20   5.073   8.104   8.322
  235   1H5*    C  21          1H5*      NPC  21   8.873  10.035   4.197
  236   2H5*    C  21          2H5*      NPC  21  10.245  11.129   4.157
  237    H4*    C  21           H4*      NPC  21   9.331  11.391   2.189
  238    H3*    C  21           H3*      NPC  21   8.658  13.632   3.829
  239   1H2*    C  21          1H2*      NPC  21   6.792  13.992   1.477
  240   2H2*    C  21          2H2*      NPC  21   6.240  13.658   3.150
  241    H1*    C  21           H1*      NPC  21   6.416  11.692   0.859
  242    H3     C  21           H3       NPC  21   2.160  10.896   2.247
  243   1H4     C  21          1H4       NPC  21   1.928  10.682   5.669
  244   2H4     C  21          2H4       NPC  21   1.005  10.500   4.231
  245    H5     C  21           H5       NPC  21   4.073  11.265   5.831
  246    H6     C  21           H6       NPC  21   6.321  11.592   4.517
  247    H3T    C  21           H3T      NPC  21   8.988  14.776   1.962
   
  Start of MODEL          13
 Raw file had  247 H/Q atoms
  Start of MODEL   13
    1   1H5*    C   1          1H5*        C   1  -8.736  12.565   8.149
    2   2H5*    C   1          2H5*        C   1 -10.155  11.596   8.372
    3    H4*    C   1           H4*        C   1  -9.241  11.020   6.222
    4    H3*    C   1           H3*        C   1  -9.546   8.898   8.151
    5   1H2*    C   1          1H2*        C   1  -7.442   7.582   6.995
    6   2H2*    C   1          2H2*        C   1  -7.202   8.516   8.440
    7    H1*    C   1           H1*        C   1  -6.982   9.226   5.548
    8   1H4     C   1          1H4         C   1  -0.732   9.721   7.558
    9   2H4     C   1          2H4         C   1  -0.893   9.985   5.815
   10    H5     C   1           H5         C   1  -2.701   9.106   8.788
   11    H6     C   1           H6         C   1  -5.223   8.983   8.701
   12    H5T    C   1           H5T        C   1  -8.920  10.166   9.618
   13   1H5*    C   2          1H5*        C   2 -10.676   8.810   3.902
   14   2H5*    C   2          2H5*        C   2 -11.745   7.759   3.035
   15    H4*    C   2           H4*        C   2  -9.766   7.628   1.771
   16    H3*    C   2           H3*        C   2  -9.656   5.281   3.686
   17   1H2*    C   2          1H2*        C   2  -7.889   5.247   1.291
   18   2H2*    C   2          2H2*        C   2  -7.599   4.789   2.983
   19    H1*    C   2           H1*        C   2  -7.201   7.412   1.600
   20   1H4     C   2          1H4         C   2  -2.765   6.303   6.333
   21   2H4     C   2          2H4         C   2  -1.853   6.773   4.905
   22    H5     C   2           H5         C   2  -5.012   6.022   6.367
   23    H6     C   2           H6         C   2  -7.138   6.109   5.015
   24   1H5*    T   3          1H5*        T   3  -9.140   4.897  -0.635
   25   2H5*    T   3          2H5*        T   3  -9.891   3.526  -1.381
   26    H4*    T   3           H4*        T   3  -7.675   4.134  -2.403
   27    H3*    T   3           H3*        T   3  -8.284   1.415  -1.600
   28   1H2*    T   3          1H2*        T   3  -5.525   1.056  -1.599
   29   2H2*    T   3          2H2*        T   3  -6.453   1.175  -0.105
   30    H1*    T   3           H1*        T   3  -4.872   3.331  -1.507
   31    H3     T   3           H3         T   3  -2.066   3.470   2.066
   32   1H5M    T   3          1H5M        T   3  -5.902   3.602   4.944
   33   2H5M    T   3          2H5M        T   3  -7.199   2.921   3.967
   34   3H5M    T   3          3H5M        T   3  -5.934   1.888   4.673
   35    H6     T   3           H6         T   3  -6.813   2.735   1.530
   36   1H5*    A   4          1H5*        A   4  -4.587   2.268  -3.528
   37   2H5*    A   4          2H5*        A   4  -4.262   1.547  -5.081
   38    H4*    A   4           H4*        A   4  -2.159   1.655  -4.006
   39    H3*    A   4           H3*        A   4  -3.243  -1.206  -4.006
   40   1H2*    A   4          1H2*        A   4  -0.616  -1.222  -2.768
   41   2H2*    A   4          2H2*        A   4  -2.133  -1.707  -2.027
   42    H1*    A   4           H1*        A   4  -0.695   0.927  -1.979
   43    H8     A   4           H8         A   4  -3.788  -0.192  -0.063
   44   1H6     A   4          1H6         A   4   0.091  -0.096   4.947
   45   2H6     A   4          2H6         A   4  -1.529  -0.598   4.509
   46    H2     A   4           H2         A   4   2.491   0.285   1.417
   47   1H5*    T   5          1H5*        T   5   1.034  -0.482  -4.188
   48   2H5*    T   5          2H5*        T   5   1.787  -1.210  -5.614
   49    H4*    T   5           H4*        T   5   3.365  -1.369  -3.766
   50    H3*    T   5           H3*        T   5   2.118  -3.912  -4.635
   51   1H2*    T   5          1H2*        T   5   3.779  -4.663  -2.392
   52   2H2*    T   5          2H2*        T   5   2.000  -4.819  -2.608
   53    H1*    T   5           H1*        T   5   3.590  -2.704  -1.229
   54    H3     T   5           H3         T   5   1.374  -3.412   2.671
   55   1H5M    T   5          1H5M        T   5  -2.751  -3.478   0.255
   56   2H5M    T   5          2H5M        T   5  -2.267  -3.815  -1.393
   57   3H5M    T   5          3H5M        T   5  -2.288  -5.107  -0.182
   58    H6     T   5           H6         T   5   0.068  -3.570  -1.987
   59   1H5*    T   6          1H5*        T   6   6.347  -4.345  -3.254
   60   2H5*    T   6          2H5*        T   6   7.320  -5.461  -4.187
   61    H4*    T   6           H4*        T   6   7.632  -5.894  -1.786
   62    H3*    T   6           H3*        T   6   6.393  -8.031  -3.438
   63   1H2*    T   6          1H2*        T   6   6.307  -9.104  -0.765
   64   2H2*    T   6          2H2*        T   6   4.982  -8.752  -1.853
   65    H1*    T   6           H1*        T   6   6.181  -7.040   0.339
   66    H3     T   6           H3         T   6   2.401  -6.878   2.763
   67   1H5M    T   6          1H5M        T   6   0.208  -8.081  -1.560
   68   2H5M    T   6          2H5M        T   6  -0.240  -6.454  -1.099
   69   3H5M    T   6          3H5M        T   6   0.857  -6.686  -2.456
   70    H6     T   6           H6         T   6   3.302  -7.061  -1.991
   71   1H5*    C   7          1H5*        C   7   9.069  -9.346   0.160
   72   2H5*    C   7          2H5*        C   7  10.042 -10.742  -0.270
   73    H4*    C   7           H4*        C   7   9.034 -11.037   2.009
   74    H3*    C   7           H3*        C   7   8.208 -12.890  -0.225
   75   1H2*    C   7          1H2*        C   7   6.834 -13.777   2.200
   76   2H2*    C   7          2H2*        C   7   6.180 -13.346   0.633
   77    H1*    C   7           H1*        C   7   6.559 -11.632   3.075
   78   1H4     C   7          1H4         C   7   0.606 -10.309   0.376
   79   2H4     C   7          2H4         C   7   0.637 -10.152   2.142
   80    H5     C   7           H5         C   7   2.793 -10.474  -0.699
   81    H6     C   7           H6         C   7   5.225 -11.087  -0.328
   82    H3T    C   7           H3T        C   7   9.108 -14.382   1.107
   83   1H5*    G   8          1H5*        G   8  -3.799 -12.294  12.690
   84   2H5*    G   8          2H5*        G   8  -4.156 -11.412  11.215
   85    H4*    G   8           H4*        G   8  -1.413 -12.696  11.841
   86    H3*    G   8           H3*        G   8  -2.402  -9.954  12.418
   87   1H2*    G   8          1H2*        G   8  -0.028  -9.274  11.164
   88   2H2*    G   8          2H2*        G   8  -1.584  -9.070  10.486
   89    H1*    G   8           H1*        G   8   0.192 -11.368   9.937
   90    H8     G   8           H8         G   8  -2.808  -9.467   8.310
   91    H1     G   8           H1         G   8   2.095 -10.816   4.397
   92   1H2     G   8          1H2         G   8   3.388 -12.285   7.238
   93   2H2     G   8          2H2         G   8   3.681 -11.851   5.543
   94    H5T    G   8           H5T        G   8  -4.905 -13.474  11.032
   95   1H5*    A   9          1H5*        A   9   1.903 -10.328  12.168
   96   2H5*    A   9          2H5*        A   9   2.803  -9.607  13.502
   97    H4*    A   9           H4*        A   9   3.972  -8.855  11.607
   98    H3*    A   9           H3*        A   9   2.644  -6.939  12.877
   99   1H2*    A   9          1H2*        A   9   3.570  -5.481  10.529
  100   2H2*    A   9          2H2*        A   9   1.883  -5.806  10.945
  101    H1*    A   9           H1*        A   9   3.689  -7.611   9.154
  102    H8     A   9           H8         A   9  -0.170  -6.791   9.605
  103   1H6     A   9          1H6         A   9  -0.034  -6.470   3.370
  104   2H6     A   9          2H6         A   9  -0.990  -5.920   4.698
  105    H2     A   9           H2         A   9   4.061  -7.277   4.717
  106   1H5*    A  10          1H5*        A  10   6.379  -6.124  10.796
  107   2H5*    A  10          2H5*        A  10   7.827  -5.259  11.276
  108    H4*    A  10           H4*        A  10   7.275  -4.315   9.064
  109    H3*    A  10           H3*        A  10   6.500  -2.412  11.239
  110   1H2*    A  10          1H2*        A  10   5.749  -1.113   8.900
  111   2H2*    A  10          2H2*        A  10   4.749  -1.704   9.968
  112    H1*    A  10           H1*        A  10   5.811  -3.341   7.623
  113    H8     A  10           H8         A  10   2.682  -3.114   9.837
  114   1H6     A  10          1H6         A  10  -0.367  -3.446   4.237
  115   2H6     A  10          2H6         A  10  -0.712  -2.990   5.884
  116    H2     A  10           H2         A  10   3.866  -3.371   3.501
  117   1H5*    T  11          1H5*        T  11   9.251  -1.448   7.695
  118   2H5*    T  11          2H5*        T  11  10.383  -0.099   7.706
  119    H4*    T  11           H4*        T  11   9.128  -0.360   5.477
  120    H3*    T  11           H3*        T  11   9.068   2.201   6.940
  121   1H2*    T  11          1H2*        T  11   7.283   2.640   4.695
  122   2H2*    T  11          2H2*        T  11   6.805   2.542   6.308
  123    H1*    T  11           H1*        T  11   6.943   0.209   4.317
  124    H3     T  11           H3         T  11   2.428   0.190   4.130
  125   1H5M    T  11          1H5M        T  11   3.768   0.478   9.341
  126   2H5M    T  11          2H5M        T  11   3.010   2.027   8.924
  127   3H5M    T  11          3H5M        T  11   2.126   0.507   8.798
  128    H6     T  11           H6         T  11   5.698   1.016   7.640
  129   1H5*    A  12          1H5*        A  12   8.144   1.591   2.964
  130   2H5*    A  12          2H5*        A  12   9.250   2.185   1.746
  131    H4*    A  12           H4*        A  12   7.320   2.068   0.696
  132    H3*    A  12           H3*        A  12   7.777   4.947   1.670
  133   1H2*    A  12          1H2*        A  12   5.305   5.247   0.254
  134   2H2*    A  12          2H2*        A  12   5.570   5.555   1.910
  135    H1*    A  12           H1*        A  12   4.568   2.980   0.735
  136    H8     A  12           H8         A  12   5.017   3.908   4.320
  137   1H6     A  12          1H6         A  12  -1.367   3.845   4.375
  138   2H6     A  12          2H6         A  12  -0.158   4.142   5.498
  139    H2     A  12           H2         A  12  -0.003   3.733   0.308
  140   1H5*    G  13          1H5*        G  13   5.773   4.787  -1.808
  141   2H5*    G  13          2H5*        G  13   6.359   5.639  -3.258
  142    H4*    G  13           H4*        G  13   4.038   5.826  -3.293
  143    H3*    G  13           H3*        G  13   5.303   8.396  -2.475
  144   1H2*    G  13          1H2*        G  13   2.572   9.053  -2.233
  145   2H2*    G  13          2H2*        G  13   3.709   8.831  -0.947
  146    H1*    G  13           H1*        G  13   1.796   6.711  -1.832
  147    H8     G  13           H8         G  13   4.088   7.537   1.156
  148    H1     G  13           H1         G  13  -2.174   6.946   2.479
  149   1H2     G  13          1H2         G  13  -2.554   6.614  -0.810
  150   2H2     G  13          2H2         G  13  -3.327   6.929   0.713
  151   1H5*    G  14          1H5*        G  14   1.347   8.602  -4.588
  152   2H5*    G  14          2H5*        G  14   1.289   9.842  -5.843
  153    H4*    G  14           H4*        G  14  -0.752  10.045  -4.544
  154    H3*    G  14           H3*        G  14   1.254  12.225  -4.081
  155   1H2*    G  14          1H2*        G  14  -1.024  12.871  -2.390
  156   2H2*    G  14          2H2*        G  14   0.635  12.585  -1.897
  157    H1*    G  14           H1*        G  14  -1.643  10.675  -2.059
  158    H8     G  14           H8         G  14   1.928  10.628  -0.581
  159    H1     G  14           H1         G  14  -2.777  10.147   3.775
  160   1H2     G  14          1H2         G  14  -4.821  10.492   1.075
  161   2H2     G  14          2H2         G  14  -4.686  10.378   2.825
  162    H3T    G  14           H3T        G  14  -0.287  12.329  -5.709
  163   1H5*    C  15          1H5*      NPC  15  -9.288 -10.473   2.500
  164   2H5*    C  15          2H5*      NPC  15 -10.831  -9.706   2.899
  165    H4*    C  15           H4*      NPC  15  -9.952 -10.193   5.020
  166    H3*    C  15           H3*      NPC  15 -10.182  -7.470   4.475
  167   1H2*    C  15          1H2*      NPC  15  -7.864  -6.774   5.659
  168   2H2*    C  15          2H2*      NPC  15  -7.922  -7.117   3.929
  169    H1*    C  15           H1*      NPC  15  -7.056  -8.902   6.183
  170    H3     C  15           H3       NPC  15  -2.833  -9.121   5.063
  171   1H4     C  15          1H4       NPC  15  -2.235  -8.846   1.640
  172   2H4     C  15          2H4       NPC  15  -1.404  -9.179   3.107
  173    H5     C  15           H5       NPC  15  -4.543  -8.836   1.310
  174    H6     C  15           H6       NPC  15  -6.804  -8.707   2.472
  175    H5T    C  15           H5T      NPC  15  -9.779  -7.680   2.642
  176   1H5*    T  16          1H5*        T  16  -8.956  -8.108   9.108
  177   2H5*    T  16          2H5*        T  16  -9.946  -7.014  10.069
  178    H4*    T  16           H4*        T  16  -7.644  -7.350  11.000
  179    H3*    T  16           H3*        T  16  -8.639  -4.666  10.683
  180   1H2*    T  16          1H2*        T  16  -5.950  -3.942  10.708
  181   2H2*    T  16          2H2*        T  16  -6.964  -4.029   9.265
  182    H1*    T  16           H1*        T  16  -5.112  -6.084  10.507
  183    H3     T  16           H3         T  16  -1.936  -5.910   7.296
  184   1H5M    T  16          1H5M        T  16  -5.636  -3.524   4.740
  185   2H5M    T  16          2H5M        T  16  -5.057  -4.970   3.941
  186   3H5M    T  16          3H5M        T  16  -6.618  -4.998   4.724
  187    H6     T  16           H6         T  16  -6.687  -5.056   7.328
  188   1H5*    T  17          1H5*        T  17  -4.986  -3.013  12.394
  189   2H5*    T  17          2H5*        T  17  -4.491  -4.724  12.639
  190    H4*    T  17           H4*        T  17  -3.305  -4.020  14.715
  191    H3*    T  17           H3*        T  17  -4.659  -1.766  15.052
  192   1H2*    T  17          1H2*        T  17  -3.188  -0.019  13.560
  193   2H2*    T  17          2H2*        T  17  -4.427  -1.003  12.734
  194    H1*    T  17           H1*        T  17  -1.376  -1.494  12.854
  195    H3     T  17           H3         T  17  -0.215  -2.720   8.708
  196   1H5M    T  17          1H5M        T  17  -5.555  -2.139   8.559
  197   2H5M    T  17          2H5M        T  17  -4.939  -0.576   8.102
  198   3H5M    T  17          3H5M        T  17  -4.594  -1.968   7.084
  199    H6     T  17           H6         T  17  -4.472  -1.537  10.653
  200   1H5*    G  18          1H5*        G  18  -0.096  -1.144  15.501
  201   2H5*    G  18          2H5*        G  18   0.441   0.102  16.694
  202    H4*    G  18           H4*        G  18   1.989   0.096  14.728
  203    H3*    G  18           H3*        G  18   0.385   2.515  15.088
  204   1H2*    G  18          1H2*        G  18   2.599   2.254  12.956
  205   2H2*    G  18          2H2*        G  18   1.229   3.285  12.748
  206    H1*    G  18           H1*        G  18   1.348   0.723  11.541
  207    H8     G  18           H8         G  18  -1.455   2.315  13.775
  208    H1     G  18           H1         G  18  -2.757   1.775   7.457
  209   1H2     G  18          1H2         G  18   0.094   0.740   7.003
  210   2H2     G  18          2H2         G  18  -1.509   1.039   6.429
  211   1H5*    T  19          1H5*        T  19   4.855   2.960  13.660
  212   2H5*    T  19          2H5*        T  19   5.537   4.272  14.599
  213    H4*    T  19           H4*        T  19   6.426   4.393  12.394
  214    H3*    T  19           H3*        T  19   4.912   6.733  13.295
  215   1H2*    T  19          1H2*        T  19   4.721   7.416  10.647
  216   2H2*    T  19          2H2*        T  19   3.474   6.766  11.551
  217    H1*    T  19           H1*        T  19   5.504   5.301   9.814
  218    H3     T  19           H3         T  19   2.363   4.007   6.557
  219   1H5M    T  19          1H5M        T  19  -0.404   5.875  10.721
  220   2H5M    T  19          2H5M        T  19  -1.198   4.568   9.795
  221   3H5M    T  19          3H5M        T  19  -0.210   4.234  11.216
  222    H6     T  19           H6         T  19   2.016   5.172  11.231
  223   1H5*    C  20          1H5*      NPC  20   8.360   6.703   9.901
  224   2H5*    C  20          2H5*      NPC  20   9.188   8.260   9.906
  225    H4*    C  20           H4*      NPC  20   9.151   7.282   7.640
  226    H3*    C  20           H3*      NPC  20   7.988   9.953   8.245
  227   1H2*    C  20          1H2*      NPC  20   7.612   9.478   5.381
  228   2H2*    C  20          2H2*      NPC  20   6.418   9.864   6.661
  229    H1*    C  20           H1*      NPC  20   7.045   7.168   5.544
  230    H3     C  20           H3       NPC  20   2.729   7.258   4.346
  231   1H4     C  20          1H4       NPC  20   0.667   7.833   7.139
  232   2H4     C  20          2H4       NPC  20   0.570   7.475   5.481
  233    H5     C  20           H5       NPC  20   2.640   8.132   8.465
  234    H6     C  20           H6       NPC  20   5.102   8.318   8.310
  235   1H5*    C  21          1H5*      NPC  21   9.152   9.875   4.078
  236   2H5*    C  21          2H5*      NPC  21  10.491  11.019   3.887
  237    H4*    C  21           H4*      NPC  21   9.162  11.253   1.966
  238    H3*    C  21           H3*      NPC  21   8.964  13.478   3.828
  239   1H2*    C  21          1H2*      NPC  21   7.101  14.001   1.482
  240   2H2*    C  21          2H2*      NPC  21   6.549  13.835   3.184
  241    H1*    C  21           H1*      NPC  21   6.404  11.732   1.031
  242    H3     C  21           H3       NPC  21   2.159  11.448   2.594
  243   1H4     C  21          1H4       NPC  21   2.007  11.415   6.021
  244   2H4     C  21          2H4       NPC  21   1.026  11.101   4.633
  245    H5     C  21           H5       NPC  21   4.250  11.659   6.092
  246    H6     C  21           H6       NPC  21   6.464  11.830   4.638
  247    H3T    C  21           H3T      NPC  21   9.397  14.661   2.127
   
  Start of MODEL          14
 Raw file had  247 H/Q atoms
  Start of MODEL   14
    1   1H5*    C   1          1H5*        C   1  -8.803  13.034   7.875
    2   2H5*    C   1          2H5*        C   1  -9.799  11.854   8.691
    3    H4*    C   1           H4*        C   1  -9.417  11.410   6.202
    4    H3*    C   1           H3*        C   1  -9.545   9.390   8.175
    5   1H2*    C   1          1H2*        C   1  -7.517   7.940   6.934
    6   2H2*    C   1          2H2*        C   1  -7.219   8.938   8.333
    7    H1*    C   1           H1*        C   1  -7.060   9.450   5.376
    8   1H4     C   1          1H4         C   1  -0.847   9.997   7.420
    9   2H4     C   1          2H4         C   1  -0.947  10.263   5.687
   10    H5     C   1           H5         C   1  -2.796   9.603   8.673
   11    H6     C   1           H6         C   1  -5.308   9.546   8.562
   12    H5T    C   1           H5T        C   1  -7.829  10.876   9.378
   13   1H5*    C   2          1H5*        C   2 -10.737   8.905   3.891
   14   2H5*    C   2          2H5*        C   2 -11.715   7.764   3.087
   15    H4*    C   2           H4*        C   2  -9.727   7.724   1.839
   16    H3*    C   2           H3*        C   2  -9.756   5.314   3.717
   17   1H2*    C   2          1H2*        C   2  -7.783   5.246   1.438
   18   2H2*    C   2          2H2*        C   2  -7.574   4.916   3.210
   19    H1*    C   2           H1*        C   2  -7.236   7.434   1.672
   20   1H4     C   2          1H4         C   2  -2.755   6.714   6.451
   21   2H4     C   2          2H4         C   2  -1.864   7.018   4.925
   22    H5     C   2           H5         C   2  -5.058   6.442   6.498
   23    H6     C   2           H6         C   2  -7.127   6.325   5.105
   24   1H5*    T   3          1H5*        T   3  -8.961   5.100  -0.717
   25   2H5*    T   3          2H5*        T   3  -9.807   3.810  -1.441
   26    H4*    T   3           H4*        T   3  -7.677   4.266  -2.623
   27    H3*    T   3           H3*        T   3  -8.293   1.589  -1.830
   28   1H2*    T   3          1H2*        T   3  -5.597   1.152  -1.806
   29   2H2*    T   3          2H2*        T   3  -6.509   1.218  -0.301
   30    H1*    T   3           H1*        T   3  -4.775   3.343  -1.651
   31    H3     T   3           H3         T   3  -2.163   3.566   1.972
   32   1H5M    T   3          1H5M        T   3  -6.175   3.542   4.712
   33   2H5M    T   3          2H5M        T   3  -7.302   2.664   3.677
   34   3H5M    T   3          3H5M        T   3  -5.997   1.795   4.534
   35    H6     T   3           H6         T   3  -6.844   2.742   1.341
   36   1H5*    A   4          1H5*        A   4  -4.567   2.223  -3.715
   37   2H5*    A   4          2H5*        A   4  -4.212   1.501  -5.295
   38    H4*    A   4           H4*        A   4  -2.154   1.591  -4.152
   39    H3*    A   4           H3*        A   4  -3.244  -1.235  -4.005
   40   1H2*    A   4          1H2*        A   4  -0.579  -1.141  -2.780
   41   2H2*    A   4          2H2*        A   4  -2.102  -1.672  -2.039
   42    H1*    A   4           H1*        A   4  -0.710   1.005  -2.054
   43    H8     A   4           H8         A   4  -3.878  -0.151  -0.192
   44   1H6     A   4          1H6         A   4  -0.239  -0.225   4.955
   45   2H6     A   4          2H6         A   4  -1.842  -0.556   4.366
   46    H2     A   4           H2         A   4   2.339   0.297   1.459
   47   1H5*    T   5          1H5*        T   5   1.138  -0.584  -4.260
   48   2H5*    T   5          2H5*        T   5   1.895  -1.464  -5.599
   49    H4*    T   5           H4*        T   5   3.438  -1.492  -3.701
   50    H3*    T   5           H3*        T   5   2.096  -4.048  -4.465
   51   1H2*    T   5          1H2*        T   5   3.725  -4.717  -2.176
   52   2H2*    T   5          2H2*        T   5   1.967  -4.855  -2.408
   53    H1*    T   5           H1*        T   5   3.622  -2.723  -1.107
   54    H3     T   5           H3         T   5   1.373  -3.516   2.835
   55   1H5M    T   5          1H5M        T   5  -2.669  -4.087   0.720
   56   2H5M    T   5          2H5M        T   5  -2.503  -3.161  -0.767
   57   3H5M    T   5          3H5M        T   5  -2.143  -4.892  -0.759
   58    H6     T   5           H6         T   5   0.068  -3.488  -1.866
   59   1H5*    T   6          1H5*        T   6   6.377  -4.617  -3.273
   60   2H5*    T   6          2H5*        T   6   7.273  -5.680  -4.392
   61    H4*    T   6           H4*        T   6   7.796  -6.337  -2.097
   62    H3*    T   6           H3*        T   6   6.251  -8.260  -3.720
   63   1H2*    T   6          1H2*        T   6   6.301  -9.500  -1.131
   64   2H2*    T   6          2H2*        T   6   4.885  -8.994  -2.068
   65    H1*    T   6           H1*        T   6   6.424  -7.565   0.124
   66    H3     T   6           H3         T   6   2.799  -7.095   2.847
   67   1H5M    T   6          1H5M        T   6   0.302  -8.077  -1.379
   68   2H5M    T   6          2H5M        T   6   0.007  -6.404  -0.970
   69   3H5M    T   6          3H5M        T   6   1.018  -6.823  -2.328
   70    H6     T   6           H6         T   6   3.408  -7.214  -2.003
   71   1H5*    C   7          1H5*        C   7   8.697  -9.439  -0.322
   72   2H5*    C   7          2H5*        C   7   9.948 -10.702  -0.645
   73    H4*    C   7           H4*        C   7   9.151 -11.027   1.632
   74    H3*    C   7           H3*        C   7   8.425 -13.066  -0.420
   75   1H2*    C   7          1H2*        C   7   6.773 -13.978   1.709
   76   2H2*    C   7          2H2*        C   7   6.234 -13.281   0.198
   77    H1*    C   7           H1*        C   7   6.681 -11.890   2.854
   78   1H4     C   7          1H4         C   7   0.601 -10.435   0.572
   79   2H4     C   7          2H4         C   7   0.693 -10.237   2.322
   80    H5     C   7           H5         C   7   2.698 -10.530  -0.637
   81    H6     C   7           H6         C   7   5.121 -11.179  -0.413
   82    H3T    C   7           H3T        C   7   9.293 -14.384   0.982
   83   1H5*    G   8          1H5*        G   8  -3.661 -11.941  12.785
   84   2H5*    G   8          2H5*        G   8  -3.997 -11.314  11.168
   85    H4*    G   8           H4*        G   8  -1.342 -12.672  11.936
   86    H3*    G   8           H3*        G   8  -2.177  -9.857  12.485
   87   1H2*    G   8          1H2*        G   8   0.159  -9.223  11.263
   88   2H2*    G   8          2H2*        G   8  -1.418  -9.037  10.568
   89    H1*    G   8           H1*        G   8   0.408 -11.303  10.083
   90    H8     G   8           H8         G   8  -2.594  -9.495   8.440
   91    H1     G   8           H1         G   8   2.329 -10.679   4.483
   92   1H2     G   8          1H2         G   8   3.751 -11.989   7.270
   93   2H2     G   8          2H2         G   8   3.945 -11.703   5.544
   94    H5T    G   8           H5T        G   8  -4.762 -13.443  11.523
   95   1H5*    A   9          1H5*        A   9   1.964 -10.327  12.214
   96   2H5*    A   9          2H5*        A   9   2.923  -9.797  13.507
   97    H4*    A   9           H4*        A   9   4.100  -8.955  11.709
   98    H3*    A   9           H3*        A   9   2.938  -6.996  13.078
   99   1H2*    A   9          1H2*        A   9   3.522  -5.459  10.765
  100   2H2*    A   9          2H2*        A   9   1.866  -5.914  11.220
  101    H1*    A   9           H1*        A   9   3.794  -7.480   9.352
  102    H8     A   9           H8         A   9  -0.069  -6.793   9.690
  103   1H6     A   9          1H6         A   9   0.358  -6.546   3.437
  104   2H6     A   9          2H6         A   9  -0.724  -6.019   4.691
  105    H2     A   9           H2         A   9   4.335  -7.310   4.923
  106   1H5*    A  10          1H5*        A  10   6.795  -6.347  10.905
  107   2H5*    A  10          2H5*        A  10   8.162  -5.341  11.215
  108    H4*    A  10           H4*        A  10   7.333  -4.503   9.116
  109    H3*    A  10           H3*        A  10   6.506  -2.618  11.335
  110   1H2*    A  10          1H2*        A  10   5.888  -1.380   8.903
  111   2H2*    A  10          2H2*        A  10   4.865  -1.893  10.002
  112    H1*    A  10           H1*        A  10   5.796  -3.662   7.776
  113    H8     A  10           H8         A  10   2.742  -3.167  10.033
  114   1H6     A  10          1H6         A  10  -0.336  -3.423   4.411
  115   2H6     A  10          2H6         A  10  -0.713  -3.026   6.064
  116    H2     A  10           H2         A  10   3.866  -3.424   3.680
  117   1H5*    T  11          1H5*        T  11   8.454  -1.773   7.532
  118   2H5*    T  11          2H5*        T  11   9.895  -0.704   7.601
  119    H4*    T  11           H4*        T  11   8.820  -0.508   5.382
  120    H3*    T  11           H3*        T  11   8.717   1.915   7.016
  121   1H2*    T  11          1H2*        T  11   6.993   2.576   4.824
  122   2H2*    T  11          2H2*        T  11   6.451   2.370   6.428
  123    H1*    T  11           H1*        T  11   6.523   0.321   4.164
  124    H3     T  11           H3         T  11   2.038   0.178   4.176
  125   1H5M    T  11          1H5M        T  11   1.794   0.573   8.855
  126   2H5M    T  11          2H5M        T  11   3.183  -0.429   9.250
  127   3H5M    T  11          3H5M        T  11   3.336   1.339   9.246
  128    H6     T  11           H6         T  11   5.403   0.688   7.583
  129   1H5*    A  12          1H5*        A  12   8.147   1.729   2.855
  130   2H5*    A  12          2H5*        A  12   9.195   2.554   1.790
  131    H4*    A  12           H4*        A  12   7.242   2.259   0.731
  132    H3*    A  12           H3*        A  12   7.678   5.111   1.584
  133   1H2*    A  12          1H2*        A  12   5.156   5.335   0.250
  134   2H2*    A  12          2H2*        A  12   5.439   5.741   1.862
  135    H1*    A  12           H1*        A  12   4.412   3.093   0.759
  136    H8     A  12           H8         A  12   4.876   4.142   4.368
  137   1H6     A  12          1H6         A  12  -1.558   3.906   4.351
  138   2H6     A  12          2H6         A  12  -0.350   4.193   5.502
  139    H2     A  12           H2         A  12  -0.071   3.633   0.291
  140   1H5*    G  13          1H5*        G  13   5.479   4.955  -1.857
  141   2H5*    G  13          2H5*        G  13   6.137   5.712  -3.333
  142    H4*    G  13           H4*        G  13   3.811   6.054  -3.414
  143    H3*    G  13           H3*        G  13   5.249   8.553  -2.702
  144   1H2*    G  13          1H2*        G  13   2.692   9.411  -2.215
  145   2H2*    G  13          2H2*        G  13   3.845   9.026  -0.979
  146    H1*    G  13           H1*        G  13   1.666   7.150  -1.926
  147    H8     G  13           H8         G  13   4.043   7.724   1.075
  148    H1     G  13           H1         G  13  -2.234   7.180   2.437
  149   1H2     G  13          1H2         G  13  -2.527   7.005  -0.956
  150   2H2     G  13          2H2         G  13  -3.382   7.174   0.568
  151   1H5*    G  14          1H5*        G  14   1.217   8.678  -4.712
  152   2H5*    G  14          2H5*        G  14   1.028   9.865  -5.999
  153    H4*    G  14           H4*        G  14  -1.003   9.906  -4.665
  154    H3*    G  14           H3*        G  14   0.601  12.342  -4.791
  155   1H2*    G  14          1H2*        G  14  -0.488  13.100  -2.304
  156   2H2*    G  14          2H2*        G  14   1.104  12.264  -2.459
  157    H1*    G  14           H1*        G  14  -1.568  11.090  -2.085
  158    H8     G  14           H8         G  14   1.999  11.010  -0.668
  159    H1     G  14           H1         G  14  -2.716  10.258   3.600
  160   1H2     G  14          1H2         G  14  -4.733  10.301   0.877
  161   2H2     G  14          2H2         G  14  -4.657  10.368   2.610
  162    H3T    G  14           H3T        G  14  -1.637  12.111  -5.395
  163   1H5*    C  15          1H5*      NPC  15  -9.124 -10.319   2.271
  164   2H5*    C  15          2H5*      NPC  15 -10.516  -9.381   2.730
  165    H4*    C  15           H4*      NPC  15  -9.683 -10.135   4.753
  166    H3*    C  15           H3*      NPC  15  -9.838  -7.341   4.308
  167   1H2*    C  15          1H2*      NPC  15  -7.610  -6.852   5.796
  168   2H2*    C  15          2H2*      NPC  15  -7.558  -6.953   4.007
  169    H1*    C  15           H1*      NPC  15  -6.822  -9.004   6.105
  170    H3     C  15           H3       NPC  15  -2.584  -9.138   5.090
  171   1H4     C  15          1H4       NPC  15  -1.932  -8.612   1.676
  172   2H4     C  15          2H4       NPC  15  -1.132  -8.979   3.164
  173    H5     C  15           H5       NPC  15  -4.170  -8.409   1.319
  174    H6     C  15           H6       NPC  15  -6.445  -8.405   2.461
  175    H5T    C  15           H5T      NPC  15  -9.334  -7.503   2.403
  176   1H5*    T  16          1H5*        T  16  -8.715  -8.137   9.008
  177   2H5*    T  16          2H5*        T  16  -9.743  -6.986   9.906
  178    H4*    T  16           H4*        T  16  -7.438  -7.301  10.932
  179    H3*    T  16           H3*        T  16  -8.481  -4.670  10.402
  180   1H2*    T  16          1H2*        T  16  -5.796  -3.951  10.654
  181   2H2*    T  16          2H2*        T  16  -6.712  -3.969   9.155
  182    H1*    T  16           H1*        T  16  -4.902  -6.033  10.449
  183    H3     T  16           H3         T  16  -1.760  -6.026   7.228
  184   1H5M    T  16          1H5M        T  16  -5.432  -3.604   4.653
  185   2H5M    T  16          2H5M        T  16  -4.917  -5.105   3.855
  186   3H5M    T  16          3H5M        T  16  -6.476  -5.045   4.720
  187    H6     T  16           H6         T  16  -6.446  -5.020   7.288
  188   1H5*    T  17          1H5*        T  17  -5.077  -2.833  12.383
  189   2H5*    T  17          2H5*        T  17  -4.686  -4.556  12.633
  190    H4*    T  17           H4*        T  17  -3.523  -3.951  14.794
  191    H3*    T  17           H3*        T  17  -4.750  -1.597  15.065
  192   1H2*    T  17          1H2*        T  17  -3.154   0.021  13.633
  193   2H2*    T  17          2H2*        T  17  -4.453  -0.852  12.812
  194    H1*    T  17           H1*        T  17  -1.412  -1.496  12.945
  195    H3     T  17           H3         T  17  -0.234  -2.812   8.826
  196   1H5M    T  17          1H5M        T  17  -5.537  -2.323   8.470
  197   2H5M    T  17          2H5M        T  17  -5.113  -0.639   8.378
  198   3H5M    T  17          3H5M        T  17  -4.559  -1.705   7.125
  199    H6     T  17           H6         T  17  -4.505  -1.393  10.703
  200   1H5*    G  18          1H5*        G  18  -0.053  -1.111  15.691
  201   2H5*    G  18          2H5*        G  18   0.393   0.232  16.828
  202    H4*    G  18           H4*        G  18   1.987   0.115  14.850
  203    H3*    G  18           H3*        G  18   0.438   2.569  15.146
  204   1H2*    G  18          1H2*        G  18   2.600   2.161  13.001
  205   2H2*    G  18          2H2*        G  18   1.241   3.230  12.793
  206    H1*    G  18           H1*        G  18   1.260   0.668  11.666
  207    H8     G  18           H8         G  18  -1.383   2.338  13.824
  208    H1     G  18           H1         G  18  -2.910   1.658   7.660
  209   1H2     G  18          1H2         G  18  -0.188   0.458   7.105
  210   2H2     G  18          2H2         G  18  -1.765   0.760   6.587
  211   1H5*    T  19          1H5*        T  19   4.614   2.840  13.638
  212   2H5*    T  19          2H5*        T  19   5.468   4.094  14.580
  213    H4*    T  19           H4*        T  19   6.250   4.243  12.370
  214    H3*    T  19           H3*        T  19   4.757   6.619  13.310
  215   1H2*    T  19          1H2*        T  19   4.564   7.261  10.586
  216   2H2*    T  19          2H2*        T  19   3.351   6.641  11.518
  217    H1*    T  19           H1*        T  19   5.301   5.113   9.852
  218    H3     T  19           H3         T  19   2.182   3.877   6.564
  219   1H5M    T  19          1H5M        T  19  -0.604   5.870  10.548
  220   2H5M    T  19          2H5M        T  19  -1.359   4.446   9.829
  221   3H5M    T  19          3H5M        T  19  -0.354   4.350  11.345
  222    H6     T  19           H6         T  19   1.842   5.041  11.244
  223   1H5*    C  20          1H5*      NPC  20   8.045   6.270   9.837
  224   2H5*    C  20          2H5*      NPC  20   9.060   7.672   9.983
  225    H4*    C  20           H4*      NPC  20   9.012   6.874   7.635
  226    H3*    C  20           H3*      NPC  20   8.086   9.615   8.289
  227   1H2*    C  20          1H2*      NPC  20   7.574   9.287   5.492
  228   2H2*    C  20          2H2*      NPC  20   6.405   9.736   6.757
  229    H1*    C  20           H1*      NPC  20   6.878   7.019   5.515
  230    H3     C  20           H3       NPC  20   2.652   7.375   4.304
  231   1H4     C  20          1H4       NPC  20   0.576   7.977   7.074
  232   2H4     C  20          2H4       NPC  20   0.465   7.589   5.439
  233    H5     C  20           H5       NPC  20   2.547   8.092   8.464
  234    H6     C  20           H6       NPC  20   5.049   8.204   8.312
  235   1H5*    C  21          1H5*      NPC  21   9.123   9.742   4.176
  236   2H5*    C  21          2H5*      NPC  21  10.528  10.801   4.010
  237    H4*    C  21           H4*      NPC  21   9.241  11.296   2.170
  238    H3*    C  21           H3*      NPC  21   8.981  13.389   4.209
  239   1H2*    C  21          1H2*      NPC  21   7.217  14.061   1.826
  240   2H2*    C  21          2H2*      NPC  21   6.641  13.771   3.507
  241    H1*    C  21           H1*      NPC  21   6.514  11.859   1.187
  242    H3     C  21           H3       NPC  21   2.222  11.713   2.643
  243   1H4     C  21          1H4       NPC  21   1.993  11.323   6.036
  244   2H4     C  21          2H4       NPC  21   1.037  11.270   4.601
  245    H5     C  21           H5       NPC  21   4.307  11.412   6.198
  246    H6     C  21           H6       NPC  21   6.471  11.704   4.787
  247    H3T    C  21           H3T      NPC  21   9.494  14.673   2.586
   
   
  No H/Q in entry =         247