NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
565477 |
4bzu   |
cing | 1-original | 1 | AMBER | distance | NOE | simple |
#
# 1 T H6 1 T H1' 2.87 3.65
&rst
ixpk= 0, nxpk= 0, iat= 13, 10, r1= 2.37, r2= 2.87, r3= 3.65, r4= 4.15,
rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
&end
#
# 1 T M7 1 T H6 2.93 3.07
&rst
ixpk= 0, nxpk= 0, iat= -1, 13, r1= 2.43, r2= 2.93, r3= 3.69, r4= 4.19,
igr1= 16, 17, 18,
&end
#
# 1 T H3' 1 T H1' 3.15 5.58
&rst
ixpk= 0, nxpk= 0, iat= 26, 10, r1= 2.65, r2= 3.15, r3= 5.58, r4= 6.08, &end
#
# 1 T H3' 1 T H6 2.49 4.65
&rst
ixpk= 0, nxpk= 0, iat= 26, 13, r1= 1.99, r2= 2.49, r3= 4.65, r4= 5.15, &end
#
# 1 T H2' 1 T H1' 2.81 3.71
&rst
ixpk= 0, nxpk= 0, iat= 28, 10, r1= 2.31, r2= 2.81, r3= 3.71, r4= 4.21, &end
#
# 1 T H2' 1 T H6 2.14 2.59
&rst
ixpk= 0, nxpk= 0, iat= 28, 13, r1= 1.64, r2= 2.14, r3= 2.59, r4= 3.09, &end
#
# 1 T H2' 1 T H3' 2.09 3.06
&rst
ixpk= 0, nxpk= 0, iat= 28, 26, r1= 1.59, r2= 2.09, r3= 3.06, r4= 3.56, &end
#
# 2 A H8 1 T H1' 4.03 7.03
&rst
ixpk= 0, nxpk= 0, iat= 45, 10, r1= 3.53, r2= 4.03, r3= 7.03, r4= 7.53, &end
#
# 2 A H8 1 T H6 4.29 7.57
&rst
ixpk= 0, nxpk= 0, iat= 45, 13, r1= 3.79, r2= 4.29, r3= 7.57, r4= 8.07, &end
#
# 2 A H8 1 T H3' 3.47 4.80
&rst
ixpk= 0, nxpk= 0, iat= 45, 26, r1= 2.97, r2= 3.47, r3= 4.80, r4= 5.30, &end
#
# 2 A H8 1 T H2' 2.98 3.64
&rst
ixpk= 0, nxpk= 0, iat= 45, 28, r1= 2.48, r2= 2.98, r3= 3.64, r4= 4.14, &end
#
# 2 A H3' 2 A H8 3.19 5.07
&rst
ixpk= 0, nxpk= 0, iat= 58, 45, r1= 2.69, r2= 3.19, r3= 5.07, r4= 5.57, &end
#
# 2 A H2' 2 A H1' 2.62 2.88
&rst
ixpk= 0, nxpk= 0, iat= 60, 42, r1= 2.12, r2= 2.62, r3= 2.88, r4= 3.38, &end
#
# 2 A H2' 2 A H8 2.30 2.63
&rst
ixpk= 0, nxpk= 0, iat= 60, 45, r1= 1.80, r2= 2.30, r3= 2.63, r4= 3.13, &end
#
# 3 T H6 2 A H1' 2.93 3.24
&rst
ixpk= 0, nxpk= 0, iat= 77, 42, r1= 2.43, r2= 2.93, r3= 3.24, r4= 3.74, &end
#
# 3 T H6 2 A H8 3.41 5.05
&rst
ixpk= 0, nxpk= 0, iat= 77, 45, r1= 2.91, r2= 3.41, r3= 5.05, r4= 5.55, &end
#
# 3 T H6 2 A H2' 3.29 4.88
&rst
ixpk= 0, nxpk= 0, iat= 77, 60, r1= 2.79, r2= 3.29, r3= 4.88, r4= 5.38, &end
#
# 3 T H6 3 T H1' 3.08 4.53
&rst
ixpk= 0, nxpk= 0, iat= 77, 74, r1= 2.58, r2= 3.08, r3= 4.53, r4= 5.03, &end
#
# 3 T M7 2 A H8 3.60 4.06
&rst
ixpk= 0, nxpk= 0, iat= -1, 45, r1= 3.10, r2= 3.60, r3= 4.88, r4= 5.38,
igr1= 80, 81, 82,
&end
#
# 3 T M7 3 T H6 2.73 3.00
&rst
ixpk= 0, nxpk= 0, iat= -1, 77, r1= 2.23, r2= 2.73, r3= 3.60, r4= 4.10,
igr1= 80, 81, 82,
&end
#
# 3 T H2' 3 T H1' 2.43 2.80
&rst
ixpk= 0, nxpk= 0, iat= 92, 74, r1= 1.93, r2= 2.43, r3= 2.80, r4= 3.30, &end
#
# 3 T H2' 3 T H6 2.10 2.52
&rst
ixpk= 0, nxpk= 0, iat= 92, 77, r1= 1.60, r2= 2.10, r3= 2.52, r4= 3.02, &end
#
# 4 G H2' 4 G H1' 2.75 3.53
&rst
ixpk= 0, nxpk= 0, iat= 125, 106, r1= 2.25, r2= 2.75, r3= 3.53, r4= 4.03, &end
#
# 4 G H2' 4 G H8 2.29 2.57
&rst
ixpk= 0, nxpk= 0, iat= 125, 109, r1= 1.79, r2= 2.29, r3= 2.57, r4= 3.07, &end
#
# 5 C H1' 4 G H1' 3.55 4.10
&rst
ixpk= 0, nxpk= 0, iat= 139, 106, r1= 3.05, r2= 3.55, r3= 4.10, r4= 4.60, &end
#
# 5 C H6 4 G H1' 3.08 3.38
&rst
ixpk= 0, nxpk= 0, iat= 142, 106, r1= 2.58, r2= 3.08, r3= 3.38, r4= 3.88, &end
#
# 5 C H6 5 C H1' 3.00 4.79
&rst
ixpk= 0, nxpk= 0, iat= 142, 139, r1= 2.50, r2= 3.00, r3= 4.79, r4= 5.29, &end
#
# 5 C H5 4 G H8 3.98 5.75
&rst
ixpk= 0, nxpk= 0, iat= 144, 109, r1= 3.48, r2= 3.98, r3= 5.75, r4= 6.25, &end
#
# 5 C H5 4 G H2' 2.94 3.95
&rst
ixpk= 0, nxpk= 0, iat= 144, 125, r1= 2.44, r2= 2.94, r3= 3.95, r4= 4.45, &end
#
# 5 C H5 5 C H6 2.38 2.53
&rst
ixpk= 0, nxpk= 0, iat= 144, 142, r1= 1.88, r2= 2.38, r3= 2.53, r4= 3.03, &end
#
# 5 C H3' 5 C H6 2.71 5.76
&rst
ixpk= 0, nxpk= 0, iat= 153, 142, r1= 2.21, r2= 2.71, r3= 5.76, r4= 6.26, &end
#
# 5 C H2' 5 C H6 2.13 2.39
&rst
ixpk= 0, nxpk= 0, iat= 155, 142, r1= 1.63, r2= 2.13, r3= 2.39, r4= 2.89, &end
#
# 5 C H2' 5 C H5 3.56 5.00
&rst
ixpk= 0, nxpk= 0, iat= 155, 144, r1= 3.06, r2= 3.56, r3= 5.00, r4= 5.50, &end
#
# 5 C H2' 5 C H3' 2.44 2.58
&rst
ixpk= 0, nxpk= 0, iat= 155, 153, r1= 1.94, r2= 2.44, r3= 2.58, r4= 3.08, &end
#
# 6 A H2' 6 A H1' 2.59 3.40
&rst
ixpk= 0, nxpk= 0, iat= 187, 169, r1= 2.09, r2= 2.59, r3= 3.40, r4= 3.90, &end
#
# 6 A H2' 6 A H8 2.05 2.35
&rst
ixpk= 0, nxpk= 0, iat= 187, 172, r1= 1.55, r2= 2.05, r3= 2.35, r4= 2.85, &end
#
# 7 T H6 6 A H1' 3.48 3.94
&rst
ixpk= 0, nxpk= 0, iat= 204, 169, r1= 2.98, r2= 3.48, r3= 3.94, r4= 4.44, &end
#
# 7 T H6 6 A H8 4.06 7.39
&rst
ixpk= 0, nxpk= 0, iat= 204, 172, r1= 3.56, r2= 4.06, r3= 7.39, r4= 7.89, &end
#
# 7 T H6 6 A H2' 3.11 4.43
&rst
ixpk= 0, nxpk= 0, iat= 204, 187, r1= 2.61, r2= 3.11, r3= 4.43, r4= 4.93, &end
#
# 7 T H6 7 T H1' 2.82 4.14
&rst
ixpk= 0, nxpk= 0, iat= 204, 201, r1= 2.32, r2= 2.82, r3= 4.14, r4= 4.64, &end
#
# 7 T M7 6 A H1' 5.11 6.33
&rst
ixpk= 0, nxpk= 0, iat= -1, 169, r1= 4.61, r2= 5.11, r3= 7.60, r4= 8.10,
igr1= 207, 208, 209,
&end
#
# 7 T M7 6 A H8 3.78 4.05
&rst
ixpk= 0, nxpk= 0, iat= -1, 172, r1= 3.28, r2= 3.78, r3= 4.86, r4= 5.36,
igr1= 207, 208, 209,
&end
#
# 7 T M7 6 A H2' 3.97 4.31
&rst
ixpk= 0, nxpk= 0, iat= -1, 187, r1= 3.47, r2= 3.97, r3= 5.18, r4= 5.68,
igr1= 207, 208, 209,
&end
#
# 7 T M7 7 T H6 3.03 3.15
&rst
ixpk= 0, nxpk= 0, iat= -1, 204, r1= 2.53, r2= 3.03, r3= 3.78, r4= 4.28,
igr1= 207, 208, 209,
&end
#
# 7 T H3' 7 T H1' 2.49 5.18
&rst
ixpk= 0, nxpk= 0, iat= 217, 201, r1= 1.99, r2= 2.49, r3= 5.18, r4= 5.68, &end
#
# 7 T H3' 7 T H6 3.00 4.31
&rst
ixpk= 0, nxpk= 0, iat= 217, 204, r1= 2.50, r2= 3.00, r3= 4.31, r4= 4.81, &end
#
# 7 T H2' 7 T H1' 2.38 3.27
&rst
ixpk= 0, nxpk= 0, iat= 219, 201, r1= 1.88, r2= 2.38, r3= 3.27, r4= 3.77, &end
#
# 7 T H2' 7 T H6 2.14 2.39
&rst
ixpk= 0, nxpk= 0, iat= 219, 204, r1= 1.64, r2= 2.14, r3= 2.39, r4= 2.89, &end
#
# 7 T H2' 7 T H3' 2.32 2.52
&rst
ixpk= 0, nxpk= 0, iat= 219, 217, r1= 1.82, r2= 2.32, r3= 2.52, r4= 3.02, &end
#
# 8 A H8 7 T H2' 3.77 5.41
&rst
ixpk= 0, nxpk= 0, iat= 236, 219, r1= 3.27, r2= 3.77, r3= 5.41, r4= 5.91, &end
#
# 8 A H8 8 A H1' 3.05 4.28
&rst
ixpk= 0, nxpk= 0, iat= 236, 233, r1= 2.55, r2= 3.05, r3= 4.28, r4= 4.78, &end
#
# 8 A H3' 8 A H8 2.56 4.26
&rst
ixpk= 0, nxpk= 0, iat= 249, 236, r1= 2.06, r2= 2.56, r3= 4.26, r4= 4.76, &end
#
# 8 A H2' 8 A H1' 2.71 3.29
&rst
ixpk= 0, nxpk= 0, iat= 251, 233, r1= 2.21, r2= 2.71, r3= 3.29, r4= 3.79, &end
#
# 8 A H2' 8 A H8 2.23 2.43
&rst
ixpk= 0, nxpk= 0, iat= 251, 236, r1= 1.73, r2= 2.23, r3= 2.43, r4= 2.93, &end
#
# 8 A H2' 8 A H3' 2.24 2.50
&rst
ixpk= 0, nxpk= 0, iat= 251, 249, r1= 1.74, r2= 2.24, r3= 2.50, r4= 3.00, &end
#
# 9 T H6 9 T H1' 3.40 4.20
&rst
ixpk= 0, nxpk= 0, iat= 267, 264, r1= 2.90, r2= 3.40, r3= 4.20, r4= 4.70, &end
#
# 9 T M7 9 T H6 2.93 3.04
&rst
ixpk= 0, nxpk= 0, iat= -1, 267, r1= 2.43, r2= 2.93, r3= 3.65, r4= 4.15,
igr1= 270, 271, 272,
&end
#
# 9 T H3' 9 T H6 3.33 4.95
&rst
ixpk= 0, nxpk= 0, iat= 280, 267, r1= 2.83, r2= 3.33, r3= 4.95, r4= 5.45, &end
#
# 9 T H2' 9 T H1' 2.93 4.67
&rst
ixpk= 0, nxpk= 0, iat= 282, 264, r1= 2.43, r2= 2.93, r3= 4.67, r4= 5.17, &end
#
# 9 T H2' 9 T H6 2.23 2.37
&rst
ixpk= 0, nxpk= 0, iat= 282, 267, r1= 1.73, r2= 2.23, r3= 2.37, r4= 2.87, &end
#
# 9 T H2' 9 T H3' 2.27 2.46
&rst
ixpk= 0, nxpk= 0, iat= 282, 280, r1= 1.77, r2= 2.27, r3= 2.46, r4= 2.96, &end
#
# 10 A H8 9 T H1' 4.11 5.54
&rst
ixpk= 0, nxpk= 0, iat= 299, 264, r1= 3.61, r2= 4.11, r3= 5.54, r4= 6.04, &end
#
# 10 A H8 9 T H3' 3.48 4.15
&rst
ixpk= 0, nxpk= 0, iat= 299, 280, r1= 2.98, r2= 3.48, r3= 4.15, r4= 4.65, &end
#
# 10 A H8 9 T H2' 3.61 4.83
&rst
ixpk= 0, nxpk= 0, iat= 299, 282, r1= 3.11, r2= 3.61, r3= 4.83, r4= 5.33, &end
#
# 10 A H2' 10 A H1' 2.51 3.60
&rst
ixpk= 0, nxpk= 0, iat= 314, 296, r1= 2.01, r2= 2.51, r3= 3.60, r4= 4.10, &end
#
# 10 A H2' 10 A H8 2.12 2.35
&rst
ixpk= 0, nxpk= 0, iat= 314, 299, r1= 1.62, r2= 2.12, r3= 2.35, r4= 2.85, &end
#
# 10 A H2' 10 A H3' 2.37 2.63
&rst
ixpk= 0, nxpk= 0, iat= 314, 312, r1= 1.87, r2= 2.37, r3= 2.63, r4= 3.13, &end
#
# 11 T H6 10 A H1' 3.03 5.26
&rst
ixpk= 0, nxpk= 0, iat= 331, 296, r1= 2.53, r2= 3.03, r3= 5.26, r4= 5.76, &end
#
# 11 T H6 10 A H8 3.70 4.54
&rst
ixpk= 0, nxpk= 0, iat= 331, 299, r1= 3.20, r2= 3.70, r3= 4.54, r4= 5.04, &end
#
# 11 T H6 10 A H2' 2.72 4.80
&rst
ixpk= 0, nxpk= 0, iat= 331, 314, r1= 2.22, r2= 2.72, r3= 4.80, r4= 5.30, &end
#
# 11 T M7 10 A H8 3.73 4.47
&rst
ixpk= 0, nxpk= 0, iat= -1, 299, r1= 3.23, r2= 3.73, r3= 5.37, r4= 5.87,
igr1= 334, 335, 336,
&end
#
# 11 T M7 11 T H6 2.78 3.04
&rst
ixpk= 0, nxpk= 0, iat= -1, 331, r1= 2.28, r2= 2.78, r3= 3.65, r4= 4.15,
igr1= 334, 335, 336,
&end
#
# 11 T H2' 11 T H1' 2.46 2.89
&rst
ixpk= 0, nxpk= 0, iat= 346, 328, r1= 1.96, r2= 2.46, r3= 2.89, r4= 3.39, &end
#
# 11 T H2' 11 T H6 2.09 2.38
&rst
ixpk= 0, nxpk= 0, iat= 346, 331, r1= 1.59, r2= 2.09, r3= 2.38, r4= 2.88, &end
#
# 12 G H2' 12 G H1' 2.70 3.75
&rst
ixpk= 0, nxpk= 0, iat= 379, 360, r1= 2.20, r2= 2.70, r3= 3.75, r4= 4.25, &end
#
# 12 G H2' 12 G H8 2.35 2.66
&rst
ixpk= 0, nxpk= 0, iat= 379, 363, r1= 1.85, r2= 2.35, r3= 2.66, r4= 3.16, &end
#
# 13 C H1' 12 G H1' 3.59 4.22
&rst
ixpk= 0, nxpk= 0, iat= 393, 360, r1= 3.09, r2= 3.59, r3= 4.22, r4= 4.72, &end
#
# 13 C H6 12 G H1' 3.17 3.55
&rst
ixpk= 0, nxpk= 0, iat= 396, 360, r1= 2.67, r2= 3.17, r3= 3.55, r4= 4.05, &end
#
# 13 C H6 13 C H1' 2.45 4.13
&rst
ixpk= 0, nxpk= 0, iat= 396, 393, r1= 1.95, r2= 2.45, r3= 4.13, r4= 4.63, &end
#
# 13 C H5 12 G H8 4.00 5.32
&rst
ixpk= 0, nxpk= 0, iat= 398, 363, r1= 3.50, r2= 4.00, r3= 5.32, r4= 5.82, &end
#
# 13 C H5 12 G H2' 2.94 3.34
&rst
ixpk= 0, nxpk= 0, iat= 398, 379, r1= 2.44, r2= 2.94, r3= 3.34, r4= 3.84, &end
#
# 13 C H5 13 C H6 2.46 2.75
&rst
ixpk= 0, nxpk= 0, iat= 398, 396, r1= 1.96, r2= 2.46, r3= 2.75, r4= 3.25, &end
#
# 13 C H3' 13 C H6 2.49 4.69
&rst
ixpk= 0, nxpk= 0, iat= 407, 396, r1= 1.99, r2= 2.49, r3= 4.69, r4= 5.19, &end
#
# 13 C H2' 13 C H1' 2.24 2.83
&rst
ixpk= 0, nxpk= 0, iat= 409, 393, r1= 1.74, r2= 2.24, r3= 2.83, r4= 3.33, &end
#
# 13 C H2' 13 C H6 2.11 2.41
&rst
ixpk= 0, nxpk= 0, iat= 409, 396, r1= 1.61, r2= 2.11, r3= 2.41, r4= 2.91, &end
#
# 13 C H2' 13 C H5 3.38 4.83
&rst
ixpk= 0, nxpk= 0, iat= 409, 398, r1= 2.88, r2= 3.38, r3= 4.83, r4= 5.33, &end
#
# 13 C H2' 13 C H3' 2.23 2.82
&rst
ixpk= 0, nxpk= 0, iat= 409, 407, r1= 1.73, r2= 2.23, r3= 2.82, r4= 3.32, &end
#
# 14 A H8 14 A H1' 3.66 5.56
&rst
ixpk= 0, nxpk= 0, iat= 426, 423, r1= 3.16, r2= 3.66, r3= 5.56, r4= 6.06, &end
#
# 14 A H2' 14 A H1' 2.53 3.91
&rst
ixpk= 0, nxpk= 0, iat= 441, 423, r1= 2.03, r2= 2.53, r3= 3.91, r4= 4.41, &end
#
# 14 A H2' 14 A H8 2.05 2.39
&rst
ixpk= 0, nxpk= 0, iat= 441, 426, r1= 1.55, r2= 2.05, r3= 2.39, r4= 2.89, &end
#
# 15 T H6 14 A H1' 3.17 4.41
&rst
ixpk= 0, nxpk= 0, iat= 458, 423, r1= 2.67, r2= 3.17, r3= 4.41, r4= 4.91, &end
#
# 15 T H6 14 A H8 4.52 6.85
&rst
ixpk= 0, nxpk= 0, iat= 458, 426, r1= 4.02, r2= 4.52, r3= 6.85, r4= 7.35, &end
#
# 15 T H6 14 A H2' 2.65 4.38
&rst
ixpk= 0, nxpk= 0, iat= 458, 441, r1= 2.15, r2= 2.65, r3= 4.38, r4= 4.88, &end
#
# 15 T H6 15 T H1' 2.52 3.88
&rst
ixpk= 0, nxpk= 0, iat= 458, 455, r1= 2.02, r2= 2.52, r3= 3.88, r4= 4.38, &end
#
# 15 T M7 14 A H1' 5.05 6.59
&rst
ixpk= 0, nxpk= 0, iat= -1, 423, r1= 4.55, r2= 5.05, r3= 7.91, r4= 8.41,
igr1= 461, 462, 463,
&end
#
# 15 T M7 14 A H8 3.85 4.07
&rst
ixpk= 0, nxpk= 0, iat= -1, 426, r1= 3.35, r2= 3.85, r3= 4.89, r4= 5.39,
igr1= 461, 462, 463,
&end
#
# 15 T M7 14 A H2' 3.95 4.43
&rst
ixpk= 0, nxpk= 0, iat= -1, 441, r1= 3.45, r2= 3.95, r3= 5.32, r4= 5.82,
igr1= 461, 462, 463,
&end
#
# 15 T M7 15 T H6 3.01 3.13
&rst
ixpk= 0, nxpk= 0, iat= -1, 458, r1= 2.51, r2= 3.01, r3= 3.76, r4= 4.26,
igr1= 461, 462, 463,
&end
#
# 15 T H3' 15 T H1' 2.71 4.47
&rst
ixpk= 0, nxpk= 0, iat= 471, 455, r1= 2.21, r2= 2.71, r3= 4.47, r4= 4.97, &end
#
# 15 T H3' 15 T H6 2.80 4.13
&rst
ixpk= 0, nxpk= 0, iat= 471, 458, r1= 2.30, r2= 2.80, r3= 4.13, r4= 4.63, &end
#
# 15 T H2' 15 T H1' 2.28 3.49
&rst
ixpk= 0, nxpk= 0, iat= 473, 455, r1= 1.78, r2= 2.28, r3= 3.49, r4= 3.99, &end
#
# 15 T H2' 15 T H6 2.15 2.46
&rst
ixpk= 0, nxpk= 0, iat= 473, 458, r1= 1.65, r2= 2.15, r3= 2.46, r4= 2.96, &end
#
# 15 T H2' 15 T H3' 2.34 2.54
&rst
ixpk= 0, nxpk= 0, iat= 473, 471, r1= 1.84, r2= 2.34, r3= 2.54, r4= 3.04, &end
#
# 16 A H8 15 T H2' 3.22 4.91
&rst
ixpk= 0, nxpk= 0, iat= 490, 473, r1= 2.72, r2= 3.22, r3= 4.91, r4= 5.41, &end
#
# 16 A H8 16 A H1' 2.80 4.12
&rst
ixpk= 0, nxpk= 0, iat= 490, 487, r1= 2.30, r2= 2.80, r3= 4.12, r4= 4.62, &end
#
# 16 A H3' 16 A H8 2.46 4.22
&rst
ixpk= 0, nxpk= 0, iat= 503, 490, r1= 1.96, r2= 2.46, r3= 4.22, r4= 4.72, &end
#
# 16 A H2' 16 A H1' 2.68 3.58
&rst
ixpk= 0, nxpk= 0, iat= 505, 487, r1= 2.18, r2= 2.68, r3= 3.58, r4= 4.08, &end
#
# 16 A H2' 16 A H8 2.28 2.59
&rst
ixpk= 0, nxpk= 0, iat= 505, 490, r1= 1.78, r2= 2.28, r3= 2.59, r4= 3.09, &end
#
# 16 A H2' 16 A H3' 2.22 2.51
&rst
ixpk= 0, nxpk= 0, iat= 505, 503, r1= 1.72, r2= 2.22, r3= 2.51, r4= 3.01, &end
#
# 17 mln H17 5 C H1' 3.70 5.99
&rst
ixpk= 0, nxpk= 0, iat= 524, 139, r1= 3.20, r2= 3.70, r3= 5.99, r4= 6.49, &end
#
# 17 mln H17 5 C H6 2.62 3.03
&rst
ixpk= 0, nxpk= 0, iat= 524, 142, r1= 2.12, r2= 2.62, r3= 3.03, r4= 3.53, &end
#
# 17 mln H17 5 C H2' 2.57 3.00
&rst
ixpk= 0, nxpk= 0, iat= 524, 155, r1= 2.07, r2= 2.57, r3= 3.00, r4= 3.50, &end
#
# 17 mln H17 6 A H8 2.70 4.10
&rst
ixpk= 0, nxpk= 0, iat= 524, 172, r1= 2.20, r2= 2.70, r3= 4.10, r4= 4.60, &end
#
# 17 mln H18 5 C H1' 3.93 5.19
&rst
ixpk= 0, nxpk= 0, iat= 525, 139, r1= 3.43, r2= 3.93, r3= 5.19, r4= 5.69, &end
#
# 17 mln H18 5 C H2' 2.80 3.01
&rst
ixpk= 0, nxpk= 0, iat= 525, 155, r1= 2.30, r2= 2.80, r3= 3.01, r4= 3.51, &end
#
# 17 mln H18 6 A H1' 3.45 3.69
&rst
ixpk= 0, nxpk= 0, iat= 525, 169, r1= 2.95, r2= 3.45, r3= 3.69, r4= 4.19, &end
#
# 17 mln H19 5 C H5 3.31 3.85
&rst
ixpk= 0, nxpk= 0, iat= 526, 144, r1= 2.81, r2= 3.31, r3= 3.85, r4= 4.35, &end
#
# 17 mln H19 5 C H2' 2.84 3.98
&rst
ixpk= 0, nxpk= 0, iat= 526, 155, r1= 2.34, r2= 2.84, r3= 3.98, r4= 4.48, &end
#
# 17 mln H19 6 A H8 3.31 4.88
&rst
ixpk= 0, nxpk= 0, iat= 526, 172, r1= 2.81, r2= 3.31, r3= 4.88, r4= 5.38, &end
#
# 17 mln H19 17 mln H17 1.88 2.24
&rst
ixpk= 0, nxpk= 0, iat= 526, 524, r1= 1.38, r2= 1.88, r3= 2.24, r4= 2.74, &end
#
# 17 mln M2 17 mln H17 3.23 4.75
&rst
ixpk= 0, nxpk= 0, iat= -1, 524, r1= 2.73, r2= 3.23, r3= 5.70, r4= 6.20,
igr1= 527, 528, 529,
&end
#
# 17 mln M2 17 mln H18 3.76 5.37
&rst
ixpk= 0, nxpk= 0, iat= -1, 525, r1= 3.26, r2= 3.76, r3= 6.45, r4= 6.95,
igr1= 527, 528, 529,
&end
#
# 17 mln M2 17 mln H19 2.49 2.73
&rst
ixpk= 0, nxpk= 0, iat= -1, 526, r1= 1.99, r2= 2.49, r3= 3.28, r4= 3.78,
igr1= 527, 528, 529,
&end
#
# 17 mln H25 11 T H1' 3.60 5.54
&rst
ixpk= 0, nxpk= 0, iat= 531, 328, r1= 3.10, r2= 3.60, r3= 5.54, r4= 6.04, &end
#
# 17 mln H25 11 T H2' 2.41 3.47
&rst
ixpk= 0, nxpk= 0, iat= 531, 346, r1= 1.91, r2= 2.41, r3= 3.47, r4= 3.97, &end
#
# 17 mln H25 17 mln H24 2.24 2.38
&rst
ixpk= 0, nxpk= 0, iat= 531, 530, r1= 1.74, r2= 2.24, r3= 2.38, r4= 2.88, &end
#
# 17 mln H46 11 T M7 3.42 3.65
&rst
ixpk= 0, nxpk= 0, iat= 547, -1, r1= 2.92, r2= 3.42, r3= 4.38, r4= 4.88,
igr2= 334, 335, 336,
&end
#
# 17 mln H51 17 mln M2 5.74 6.16
&rst
ixpk= 0, nxpk= 0, iat= 550, -1, r1= 5.24, r2= 5.74, r3= 7.40, r4= 7.90,
igr2= 527, 528, 529,
&end
#
# 17 mln H51 17 mln H46 2.19 2.41
&rst
ixpk= 0, nxpk= 0, iat= 550, 547, r1= 1.69, r2= 2.19, r3= 2.41, r4= 2.91, &end
#
# 17 mln H52 17 mln M2 4.55 5.77
&rst
ixpk= 0, nxpk= 0, iat= 551, -1, r1= 4.05, r2= 4.55, r3= 6.93, r4= 7.43,
igr2= 527, 528, 529,
&end
#
# 17 mln H52 17 mln H46 2.26 2.49
&rst
ixpk= 0, nxpk= 0, iat= 551, 547, r1= 1.76, r2= 2.26, r3= 2.49, r4= 2.99, &end
#
# 17 mln H52 17 mln H47 2.44 2.93
&rst
ixpk= 0, nxpk= 0, iat= 551, 548, r1= 1.94, r2= 2.44, r3= 2.93, r4= 3.43, &end
#
# 17 mln H52 17 mln H51 2.58 2.86
&rst
ixpk= 0, nxpk= 0, iat= 551, 550, r1= 2.08, r2= 2.58, r3= 2.86, r4= 3.36, &end
#
# 17 mln H56 17 mln H51 2.86 3.18
&rst
ixpk= 0, nxpk= 0, iat= 555, 550, r1= 2.36, r2= 2.86, r3= 3.18, r4= 3.68, &end
#
# 17 mln H56 17 mln H52 3.03 3.57
&rst
ixpk= 0, nxpk= 0, iat= 555, 551, r1= 2.53, r2= 3.03, r3= 3.57, r4= 4.07, &end
#
# 17 mln H56 17 mln H55 2.35 2.63
&rst
ixpk= 0, nxpk= 0, iat= 555, 554, r1= 1.85, r2= 2.35, r3= 2.63, r4= 3.13, &end
#
# 17 mln H58 17 mln H57 2.26 2.45
&rst
ixpk= 0, nxpk= 0, iat= 557, 556, r1= 1.76, r2= 2.26, r3= 2.45, r4= 2.95, &end
#
# 17 mln H63 17 mln H58 3.02 3.14
&rst
ixpk= 0, nxpk= 0, iat= 561, 557, r1= 2.52, r2= 3.02, r3= 3.14, r4= 3.64, &end
#
# 17 mln H64 3 T M7 3.33 3.59
&rst
ixpk= 0, nxpk= 0, iat= 562, -1, r1= 2.83, r2= 3.33, r3= 4.31, r4= 4.81,
igr2= 80, 81, 82,
&end
#
# 17 mln H64 17 mln H63 2.28 2.48
&rst
ixpk= 0, nxpk= 0, iat= 562, 561, r1= 1.78, r2= 2.28, r3= 2.48, r4= 2.98, &end
#
# 17 mln H65 17 mln H63 2.29 2.50
&rst
ixpk= 0, nxpk= 0, iat= 563, 561, r1= 1.79, r2= 2.29, r3= 2.50, r4= 3.00, &end
#
# 17 mln M8 17 mln H63 4.34 4.72
&rst
ixpk= 0, nxpk= 0, iat= -1, 561, r1= 3.84, r2= 4.34, r3= 5.67, r4= 6.17,
igr1= 579, 580, 581,
&end
#
# 17 mln H88 3 T H1' 3.45 5.19
&rst
ixpk= 0, nxpk= 0, iat= 582, 74, r1= 2.95, r2= 3.45, r3= 5.19, r4= 5.69, &end
#
# 17 mln H88 3 T H2' 2.75 3.11
&rst
ixpk= 0, nxpk= 0, iat= 582, 92, r1= 2.25, r2= 2.75, r3= 3.11, r4= 3.61, &end
#
# 17 mln H89 17 mln H88 2.24 2.43
&rst
ixpk= 0, nxpk= 0, iat= 583, 582, r1= 1.74, r2= 2.24, r3= 2.43, r4= 2.93, &end
#
# 17 mln H90 13 C H1' 3.37 5.97
&rst
ixpk= 0, nxpk= 0, iat= 584, 393, r1= 2.87, r2= 3.37, r3= 5.97, r4= 6.47, &end
#
# 17 mln H90 13 C H2' 2.71 3.10
&rst
ixpk= 0, nxpk= 0, iat= 584, 409, r1= 2.21, r2= 2.71, r3= 3.10, r4= 3.60, &end
#
# 17 mln H90 14 A H1' 3.31 3.52
&rst
ixpk= 0, nxpk= 0, iat= 584, 423, r1= 2.81, r2= 3.31, r3= 3.52, r4= 4.02, &end
#
# 17 mln H90 17 mln M8 4.04 6.46
&rst
ixpk= 0, nxpk= 0, iat= 584, -1, r1= 3.54, r2= 4.04, r3= 7.76, r4= 8.26,
igr2= 579, 580, 581,
&end
#
# 17 mln H91 3 T H1' 4.07 5.51
&rst
ixpk= 0, nxpk= 0, iat= 585, 74, r1= 3.57, r2= 4.07, r3= 5.51, r4= 6.01, &end
#
# 17 mln H91 3 T H2' 2.28 3.03
&rst
ixpk= 0, nxpk= 0, iat= 585, 92, r1= 1.78, r2= 2.28, r3= 3.03, r4= 3.53, &end
#
# 17 mln H91 4 G H8 3.12 3.31
&rst
ixpk= 0, nxpk= 0, iat= 585, 109, r1= 2.62, r2= 3.12, r3= 3.31, r4= 3.81, &end
#
# 17 mln H91 17 mln H88 2.08 2.59
&rst
ixpk= 0, nxpk= 0, iat= 585, 582, r1= 1.58, r2= 2.08, r3= 2.59, r4= 3.09, &end
#
# 17 mln H91 17 mln H89 2.88 4.06
&rst
ixpk= 0, nxpk= 0, iat= 585, 583, r1= 2.38, r2= 2.88, r3= 4.06, r4= 4.56, &end
#
# 17 mln H92 13 C H5 3.38 3.96
&rst
ixpk= 0, nxpk= 0, iat= 586, 398, r1= 2.88, r2= 3.38, r3= 3.96, r4= 4.46, &end
#
# 17 mln H92 13 C H2' 2.64 4.38
&rst
ixpk= 0, nxpk= 0, iat= 586, 409, r1= 2.14, r2= 2.64, r3= 4.38, r4= 4.88, &end
#
# 17 mln H92 17 mln M8 2.72 2.84
&rst
ixpk= 0, nxpk= 0, iat= 586, -1, r1= 2.22, r2= 2.72, r3= 3.41, r4= 3.91,
igr2= 579, 580, 581,
&end
#
# 17 mln H93 13 C H1' 3.07 4.51
&rst
ixpk= 0, nxpk= 0, iat= 587, 393, r1= 2.57, r2= 3.07, r3= 4.51, r4= 5.01, &end
#
# 17 mln H93 13 C H2' 2.93 4.75
&rst
ixpk= 0, nxpk= 0, iat= 587, 409, r1= 2.43, r2= 2.93, r3= 4.75, r4= 5.25, &end
#
# 17 mln H93 17 mln M8 4.89 5.63
&rst
ixpk= 0, nxpk= 0, iat= 587, -1, r1= 4.39, r2= 4.89, r3= 6.76, r4= 7.26,
igr2= 579, 580, 581,
&end
#
# 17 mln H93 17 mln H92 2.11 2.33
&rst
ixpk= 0, nxpk= 0, iat= 587, 586, r1= 1.61, r2= 2.11, r3= 2.33, r4= 2.83, &end
#
# 17 mln H96 11 T H1' 3.95 5.63
&rst
ixpk= 0, nxpk= 0, iat= 588, 328, r1= 3.45, r2= 3.95, r3= 5.63, r4= 6.13, &end
#
# 17 mln H96 11 T H2' 2.37 2.96
&rst
ixpk= 0, nxpk= 0, iat= 588, 346, r1= 1.87, r2= 2.37, r3= 2.96, r4= 3.46, &end
#
# 17 mln H96 17 mln H25 2.17 2.36
&rst
ixpk= 0, nxpk= 0, iat= 588, 531, r1= 1.67, r2= 2.17, r3= 2.36, r4= 2.86, &end
#
# 1 T H3 16 A N1 1.71 1.91
&rst
ixpk= 0, nxpk= 0, iat= 22, 497, r1= 1.21, r2= 1.71, r3= 1.91, r4= 2.41,
rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
&end
#
# 1 T N3 16 A N1 2.72 2.92
&rst
ixpk= 0, nxpk= 0, iat= 21, 497, r1= 2.22, r2= 2.72, r3= 2.92, r4= 3.42, &end
#
# 1 T O4 16 A H61 1.84 2.04
&rst
ixpk= 0, nxpk= 0, iat= 20, 495, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54, &end
#
# 2 A H61 15 T O4 1.84 2.04
&rst
ixpk= 0, nxpk= 0, iat= 50, 465, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54, &end
#
# 2 A N1 15 T H3 1.71 1.91
&rst
ixpk= 0, nxpk= 0, iat= 52, 467, r1= 1.21, r2= 1.71, r3= 1.91, r4= 2.41, &end
#
# 2 A N1 15 T N3 2.72 2.92
&rst
ixpk= 0, nxpk= 0, iat= 52, 466, r1= 2.22, r2= 2.72, r3= 2.92, r4= 3.42, &end
#
# 3 T H3 14 A N1 1.71 1.91
&rst
ixpk= 0, nxpk= 0, iat= 86, 433, r1= 1.21, r2= 1.71, r3= 1.91, r4= 2.41, &end
#
# 3 T N3 14 A N1 2.72 2.92
&rst
ixpk= 0, nxpk= 0, iat= 85, 433, r1= 2.22, r2= 2.72, r3= 2.92, r4= 3.42, &end
#
# 3 T O4 14 A H61 1.84 2.04
&rst
ixpk= 0, nxpk= 0, iat= 84, 431, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54, &end
#
# 4 G H1 13 C N3 1.84 2.04
&rst
ixpk= 0, nxpk= 0, iat= 115, 403, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54, &end
#
# 4 G H22 13 C O2 1.75 1.95
&rst
ixpk= 0, nxpk= 0, iat= 119, 405, r1= 1.25, r2= 1.75, r3= 1.95, r4= 2.45, &end
#
# 4 G N1 13 C N3 2.85 3.05
&rst
ixpk= 0, nxpk= 0, iat= 114, 403, r1= 2.35, r2= 2.85, r3= 3.05, r4= 3.55, &end
#
# 4 G O6 13 C H42 1.80 2.00
&rst
ixpk= 0, nxpk= 0, iat= 113, 402, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end
#
# 4 G O6 13 C N4 2.81 3.01
&rst
ixpk= 0, nxpk= 0, iat= 113, 400, r1= 2.31, r2= 2.81, r3= 3.01, r4= 3.51, &end
#
# 5 C H42 12 G O6 1.80 2.00
&rst
ixpk= 0, nxpk= 0, iat= 148, 367, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end
#
# 5 C N3 12 G H1 1.84 2.04
&rst
ixpk= 0, nxpk= 0, iat= 149, 369, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54, &end
#
# 5 C N3 12 G N1 2.85 3.05
&rst
ixpk= 0, nxpk= 0, iat= 149, 368, r1= 2.35, r2= 2.85, r3= 3.05, r4= 3.55, &end
#
# 5 C N4 12 G O6 2.81 3.01
&rst
ixpk= 0, nxpk= 0, iat= 146, 367, r1= 2.31, r2= 2.81, r3= 3.01, r4= 3.51, &end
#
# 5 C O2 12 G H22 1.75 1.95
&rst
ixpk= 0, nxpk= 0, iat= 151, 373, r1= 1.25, r2= 1.75, r3= 1.95, r4= 2.45, &end
#
# 6 A H61 11 T O4 1.84 2.04
&rst
ixpk= 0, nxpk= 0, iat= 177, 338, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54, &end
#
# 6 A N1 11 T H3 1.71 1.91
&rst
ixpk= 0, nxpk= 0, iat= 179, 340, r1= 1.21, r2= 1.71, r3= 1.91, r4= 2.41, &end
#
# 6 A N1 11 T N3 2.72 2.92
&rst
ixpk= 0, nxpk= 0, iat= 179, 339, r1= 2.22, r2= 2.72, r3= 2.92, r4= 3.42, &end
#
# 7 T H3 10 A N1 1.71 1.91
&rst
ixpk= 0, nxpk= 0, iat= 213, 306, r1= 1.21, r2= 1.71, r3= 1.91, r4= 2.41, &end
#
# 7 T N3 10 A N1 2.72 2.92
&rst
ixpk= 0, nxpk= 0, iat= 212, 306, r1= 2.22, r2= 2.72, r3= 2.92, r4= 3.42, &end
#
# 7 T O4 10 A H61 1.84 2.04
&rst
ixpk= 0, nxpk= 0, iat= 211, 304, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54, &end
#
# 8 A H61 9 T O4 1.84 2.04
&rst
ixpk= 0, nxpk= 0, iat= 241, 274, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54, &end
#
# 8 A N1 9 T H3 1.71 1.91
&rst
ixpk= 0, nxpk= 0, iat= 243, 276, r1= 1.21, r2= 1.71, r3= 1.91, r4= 2.41, &end
#
# 8 A N1 9 T N3 2.72 2.92 &rst
ixpk= 0, nxpk= 0, iat= 243, 275, r1= 2.22, r2= 2.72, r3= 2.92, r4= 3.42, &end
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