NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
474810 |
2kyd   |
16980 | cing | 1-original | 1 | AMBER | distance | NOE | simple |
#
# 1 RC H6 1 RC H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 13, 26, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
&end
#
# 1 RC H6 1 RC H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 13, 24, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 1 RC H3' 1 RC H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 24, 5, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 1 RC H4' 1 RC H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 7, 4, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 1 RC H4' 1 RC H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 7, 5, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 1 RC H6 2 RU H5 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 13, 46, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 1 RC H2' 2 RU H6 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 26, 44, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 1 RC H3' 2 RU H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 24, 44, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 2 RU H6 2 RU H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 44, 56, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 2 RU H6 2 RU H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 44, 54, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 2 RU H3' 2 RU H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 54, 36, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 2 RU H4' 2 RU H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 38, 35, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 2 RU H4' 2 RU H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 38, 36, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 2 RU H6 3 RA H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 44, 74, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 2 RU H2' 3 RA H8 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 56, 74, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 2 RU H3' 3 RA H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 54, 74, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 3 RA H8 3 RA H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 74, 89, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 3 RA H8 3 RA H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 74, 87, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 3 RA H3' 3 RA H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 87, 66, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 3 RA H4' 3 RA H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 68, 65, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 3 RA H4' 3 RA H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 68, 66, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 3 RA H8 4 RG H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 74, 107, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 3 RA H2 4 RG H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 83, 107, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 3 RA H2' 4 RG H8 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 89, 107, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 3 RA H3' 4 RG H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 87, 107, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 3 RA H2 4 RG H1' 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 83, 104, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 3 RA H2 31 RA H1' 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 83, 962, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 3 RA H1' 31 RA H2 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 71, 974, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 3 RA H2 31 RA H2 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 83, 974, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 4 RG H8 4 RG H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 107, 123, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 4 RG H8 4 RG H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 107, 121, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 4 RG H3' 4 RG H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 121, 99, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 4 RG H4' 4 RG H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 101, 98, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 4 RG H4' 4 RG H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 101, 99, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 4 RG H8 5 RU H5 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 107, 143, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 4 RG H8 5 RU H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 107, 141, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 4 RG H2' 5 RU H6 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 123, 141, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 4 RG H3' 5 RU H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 121, 141, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 4 RG H1 5 RU H3 5.00 (# # H2O Data )
&rst
ixpk= 0, nxpk= 0, iat= 113, 147, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 5 RU H6 5 RU H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 141, 153, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 5 RU H6 5 RU H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 141, 151, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 5 RU H3' 5 RU H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 151, 133, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 5 RU H4' 5 RU H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 135, 132, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 5 RU H4' 5 RU H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 135, 133, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 5 RU H6 6 RU H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 141, 171, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 5 RU H6 6 RU H5 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 141, 173, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 5 RU H2' 6 RU H6 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 153, 171, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 5 RU H3' 6 RU H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 151, 171, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 5 RU H3 6 RU H3 5.00 (# # H2O Data )
&rst
ixpk= 0, nxpk= 0, iat= 147, 177, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 6 RU H6 6 RU H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 171, 183, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 6 RU H6 6 RU H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 171, 181, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 6 RU H3' 6 RU H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 181, 163, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 6 RU H4' 6 RU H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 165, 162, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 6 RU H4' 6 RU H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 165, 163, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 6 RU H2' 7 RA H8 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 183, 201, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 6 RU H3' 7 RA H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 181, 201, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 6 RU H1' 28 RA H2 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 168, 880, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 7 RA H8 7 RA H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 201, 216, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 7 RA H8 7 RA H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 201, 214, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 7 RA H3' 7 RA H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 214, 193, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 7 RA H4' 7 RA H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 195, 192, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 7 RA H4' 7 RA H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 195, 193, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 7 RA H8 8 RG H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 201, 234, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 7 RA H2' 8 RG H8 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 216, 234, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 7 RA H3' 8 RG H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 214, 234, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 7 RA H2 8 RG H1' 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 210, 231, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 7 RA H2 27 RA H1' 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 210, 835, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 7 RA H1' 27 RA H2 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 198, 847, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 7 RA H2 27 RA H2 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 210, 847, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 8 RG H8 8 RG H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 234, 250, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 8 RG H8 8 RG H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 234, 248, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 8 RG H3' 8 RG H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 248, 226, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 8 RG H4' 8 RG H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 228, 225, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 8 RG H4' 8 RG H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 228, 226, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 8 RG H8 9 RC H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 234, 268, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 8 RG H2' 9 RC H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 250, 268, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 8 RG H3' 9 RC H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 248, 268, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 9 RC H6 9 RC H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 268, 281, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 9 RC H6 9 RC H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 268, 279, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 9 RC H3' 9 RC H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 279, 260, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 9 RC H4' 9 RC H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 262, 259, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 9 RC H4' 9 RC H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 262, 260, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 9 RC H6 10 RU H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 268, 299, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 9 RC H1' 10 RU H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 265, 299, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 9 RC H2' 10 RU H6 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 281, 299, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 9 RC H3' 10 RU H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 279, 299, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 10 RU H6 10 RU H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 299, 311, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 10 RU H6 10 RU H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 299, 309, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 10 RU H3' 10 RU H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 309, 291, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 10 RU H4' 10 RU H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 293, 290, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 10 RU H4' 10 RU H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 293, 291, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 10 RU H6 11 RA H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 299, 329, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 10 RU H1' 11 RA H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 296, 329, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 10 RU H2' 11 RA H8 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 311, 329, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 10 RU H3' 11 RA H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 309, 329, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 11 RA H8 11 RA H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 329, 344, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 11 RA H8 11 RA H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 329, 342, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 11 RA H3' 11 RA H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 342, 321, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 11 RA H4' 11 RA H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 323, 320, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 11 RA H4' 11 RA H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 323, 321, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 11 RA H8 12 RA H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 329, 362, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 11 RA H2' 12 RA H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 344, 362, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 11 RA H3' 12 RA H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 342, 362, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 11 RA H2 12 RA H1' 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 338, 359, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 11 RA H2 12 RA H2 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 338, 371, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 11 RA H2 23 RA H1' 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 338, 707, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 12 RA H8 12 RA H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 362, 377, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 12 RA H8 12 RA H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 362, 375, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 12 RA H3' 12 RA H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 375, 354, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 12 RA H4' 12 RA H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 356, 353, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 12 RA H4' 12 RA H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 356, 354, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 12 RA H8 13 RC H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 362, 395, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 12 RA H1' 13 RC H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 359, 395, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 12 RA H2' 13 RC H6 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 377, 395, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 12 RA H3' 13 RC H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 375, 395, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 12 RA H2 13 RC H1' 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 371, 392, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 12 RA H2 22 RU H1' 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 371, 677, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 13 RC H6 13 RC H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 395, 408, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 13 RC H6 13 RC H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 395, 406, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 13 RC H3' 13 RC H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 406, 387, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 13 RC H4' 13 RC H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 389, 386, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 13 RC H4' 13 RC H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 389, 387, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 13 RC H6 14 RU H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 395, 426, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 13 RC H1' 14 RU H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 392, 426, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 13 RC H2' 14 RU H6 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 408, 426, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 13 RC H3' 14 RU H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 406, 426, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 14 RU H6 14 RU H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 426, 438, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 14 RU H6 14 RU H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 426, 436, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 14 RU H3' 14 RU H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 436, 418, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 14 RU H4' 14 RU H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 420, 417, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 14 RU H4' 14 RU H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 420, 418, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 14 RU H6 15 RA H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 426, 456, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 14 RU H1' 15 RA H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 423, 456, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 14 RU H2' 15 RA H8 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 438, 456, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 14 RU H3' 15 RA H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 436, 456, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 15 RA H8 15 RA H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 456, 471, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 15 RA H8 15 RA H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 456, 469, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 15 RA H3' 15 RA H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 469, 448, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 15 RA H4' 15 RA H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 450, 447, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 15 RA H4' 15 RA H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 450, 448, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 15 RA H8 16 RG H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 456, 489, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 15 RA H1' 16 RG H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 453, 489, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 15 RA H2' 16 RG H8 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 471, 489, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 15 RA H3' 16 RG H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 469, 489, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 15 RA H2 16 RG H1' 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 465, 486, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 15 RA H2 19 RA H1' 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 465, 580, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 15 RA H2 19 RA H2 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 465, 592, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 16 RG H8 16 RG H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 489, 505, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 16 RG H8 16 RG H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 489, 503, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 16 RG H3' 16 RG H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 503, 481, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 16 RG H4' 16 RG H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 483, 480, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 16 RG H4' 16 RG H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 483, 481, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 17 RC H6 17 RC H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 522, 535, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 17 RC H6 17 RC H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 522, 533, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 17 RC H3' 17 RC H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 533, 514, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 17 RC H4' 17 RC H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 516, 513, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 17 RC H4' 17 RC H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 516, 514, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 17 RC H6 18 RU H5 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 522, 555, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 17 RC H2' 18 RU H6 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 535, 553, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 17 RC H3' 18 RU H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 533, 553, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 18 RU H6 18 RU H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 553, 565, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 18 RU H6 18 RU H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 553, 563, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 18 RU H3' 18 RU H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 563, 545, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 18 RU H4' 18 RU H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 547, 544, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 18 RU H4' 18 RU H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 547, 545, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 18 RU H6 19 RA H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 553, 583, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 18 RU H2' 19 RA H8 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 565, 583, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 18 RU H3' 19 RA H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 563, 583, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 19 RA H8 19 RA H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 583, 598, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 19 RA H8 19 RA H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 583, 596, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 19 RA H3' 19 RA H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 596, 575, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 19 RA H4' 19 RA H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 577, 574, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 19 RA H4' 19 RA H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 577, 575, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 19 RA H8 20 RG H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 583, 616, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 19 RA H2 20 RG H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 592, 616, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 19 RA H2' 20 RG H8 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 598, 616, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 19 RA H3' 20 RG H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 596, 616, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 19 RA H2 20 RG H1' 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 592, 613, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 19 RA H2 15 RA H1' 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 592, 453, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 19 RA H1' 15 RA H2 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 580, 465, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 20 RG H8 20 RG H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 616, 632, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 20 RG H8 20 RG H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 616, 630, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 20 RG H3' 20 RG H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 630, 608, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 20 RG H4' 20 RG H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 610, 607, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 20 RG H4' 20 RG H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 610, 608, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 20 RG H8 21 RU H5 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 616, 652, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 20 RG H8 21 RU H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 616, 650, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 20 RG H2' 21 RU H6 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 632, 650, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 20 RG H3' 21 RU H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 630, 650, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 20 RG H1 21 RU H3 5.00 (# # H2O Data )
&rst
ixpk= 0, nxpk= 0, iat= 622, 656, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 21 RU H6 21 RU H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 650, 662, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 21 RU H6 21 RU H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 650, 660, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 21 RU H3' 21 RU H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 660, 642, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 21 RU H4' 21 RU H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 644, 641, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 21 RU H4' 21 RU H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 644, 642, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 21 RU H6 22 RU H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 650, 680, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 21 RU H6 22 RU H5 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 650, 682, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 21 RU H2' 22 RU H6 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 662, 680, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 21 RU H3' 22 RU H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 660, 680, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 21 RU H3 22 RU H3 5.00 (# # H2O Data )
&rst
ixpk= 0, nxpk= 0, iat= 656, 686, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 22 RU H6 22 RU H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 680, 692, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 22 RU H6 22 RU H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 680, 690, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 22 RU H3' 22 RU H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 690, 672, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 22 RU H4' 22 RU H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 674, 671, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 22 RU H4' 22 RU H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 674, 672, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 22 RU H2' 23 RA H8 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 692, 710, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 22 RU H3' 23 RA H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 690, 710, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 22 RU H1' 12 RA H2 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 677, 371, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 23 RA H8 23 RA H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 710, 725, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 23 RA H8 23 RA H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 710, 723, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 23 RA H3' 23 RA H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 723, 702, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 23 RA H4' 23 RA H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 704, 701, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 23 RA H4' 23 RA H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 704, 702, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 23 RA H8 24 RG H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 710, 743, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 23 RA H2' 24 RG H8 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 725, 743, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 23 RA H3' 24 RG H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 723, 743, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 23 RA H2 24 RG H1' 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 719, 740, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 23 RA H2 11 RA H1' 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 719, 326, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 23 RA H1' 11 RA H2 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 707, 338, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 23 RA H2 11 RA H2 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 719, 338, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 24 RG H8 24 RG H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 743, 759, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 24 RG H8 24 RG H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 743, 757, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 24 RG H3' 24 RG H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 757, 735, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 24 RG H4' 24 RG H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 737, 734, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 24 RG H4' 24 RG H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 737, 735, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 24 RG H8 25 RC H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 743, 777, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 24 RG H2' 25 RC H6 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 759, 777, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 24 RG H3' 25 RC H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 757, 777, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 25 RC H6 25 RC H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 777, 790, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 25 RC H6 25 RC H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 777, 788, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 25 RC H3' 25 RC H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 788, 769, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 25 RC H4' 25 RC H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 771, 768, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 25 RC H4' 25 RC H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 771, 769, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 25 RC H6 26 RU H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 777, 808, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 25 RC H1' 26 RU H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 774, 808, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 25 RC H2' 26 RU H6 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 790, 808, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 25 RC H3' 26 RU H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 788, 808, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 26 RU H6 26 RU H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 808, 820, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 26 RU H6 26 RU H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 808, 818, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 26 RU H3' 26 RU H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 818, 800, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 26 RU H4' 26 RU H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 802, 799, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 26 RU H4' 26 RU H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 802, 800, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 26 RU H6 27 RA H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 808, 838, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 26 RU H1' 27 RA H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 805, 838, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 26 RU H2' 27 RA H8 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 820, 838, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 26 RU H3' 27 RA H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 818, 838, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 27 RA H8 27 RA H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 838, 853, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 27 RA H8 27 RA H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 838, 851, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 27 RA H3' 27 RA H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 851, 830, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 27 RA H4' 27 RA H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 832, 829, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 27 RA H4' 27 RA H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 832, 830, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 27 RA H8 28 RA H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 838, 871, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 27 RA H2' 28 RA H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 853, 871, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 27 RA H3' 28 RA H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 851, 871, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 27 RA H2 28 RA H1' 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 847, 868, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 27 RA H2 28 RA H2 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 847, 880, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 27 RA H2 7 RA H1' 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 847, 198, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 28 RA H8 28 RA H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 871, 886, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 28 RA H8 28 RA H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 871, 884, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 28 RA H3' 28 RA H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 884, 863, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 28 RA H4' 28 RA H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 865, 862, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 28 RA H4' 28 RA H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 865, 863, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 28 RA H8 29 RC H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 871, 904, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 28 RA H2 29 RC H1' 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 880, 901, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 28 RA H1' 29 RC H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 868, 904, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 28 RA H2' 29 RC H6 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 886, 904, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 28 RA H3' 29 RC H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 884, 904, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 28 RA H2 6 RU H1' 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 880, 168, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 29 RC H6 29 RC H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 904, 917, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 29 RC H6 29 RC H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 904, 915, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 29 RC H3' 29 RC H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 915, 896, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 29 RC H4' 29 RC H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 898, 895, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 29 RC H4' 29 RC H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 898, 896, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 29 RC H6 30 RU H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 904, 935, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 29 RC H1' 30 RU H6 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 901, 935, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 29 RC H2' 30 RU H6 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 917, 935, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 29 RC H3' 30 RU H6 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 915, 935, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 30 RU H6 30 RU H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 935, 947, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 30 RU H6 30 RU H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 935, 945, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 30 RU H3' 30 RU H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 945, 927, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 30 RU H4' 30 RU H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 929, 926, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 30 RU H4' 30 RU H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 929, 927, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 30 RU H6 31 RA H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 935, 965, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 30 RU H1' 31 RA H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 932, 965, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 30 RU H2' 31 RA H8 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 947, 965, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 30 RU H3' 31 RA H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 945, 965, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 31 RA H8 31 RA H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 965, 980, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 31 RA H8 31 RA H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 965, 978, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 31 RA H3' 31 RA H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 978, 957, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 31 RA H4' 31 RA H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 959, 956, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 31 RA H4' 31 RA H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 959, 957, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 31 RA H8 32 RG H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 965, 998, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 31 RA H1' 32 RG H8 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 962, 998, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 31 RA H2' 32 RG H8 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 980, 998, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 31 RA H3' 32 RG H8 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat= 978, 998, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 31 RA H2 32 RG H1' 5.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 974, 995, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 31 RA H2 3 RA H1' 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 974, 71, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 31 RA H2 3 RA H2 5.00 (# #Intermolecular )
&rst
ixpk= 0, nxpk= 0, iat= 974, 83, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 32 RG H8 32 RG H2' 4.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 998,1014, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 32 RG H8 32 RG H3' 3.00 (# )
&rst
ixpk= 0, nxpk= 0, iat= 998,1012, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 32 RG H3' 32 RG H5" 3.30 (# )
&rst
ixpk= 0, nxpk= 0, iat=1012, 990, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end
#
# 32 RG H4' 32 RG H5' 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 992, 989, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
#
# 32 RG H4' 32 RG H5" 2.70 (# )
&rst
ixpk= 0, nxpk= 0, iat= 992, 990, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end
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