NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | type |
|
|
12466 |
1szy   |
cing | 1-original | 23 | comment |
Energy: bond 6.82185, angle 75.9282, dihedral 0,
improper 12.9596, NOE 30.7869, c-dihedral 0.377104,
planar 11.2312, VdW -272.878, elec -156.266, total -291.039
RMSD: bond 2.128274E-03, angle 0.63725, dihedral 0,
improper 0.362077, NOE 1.821415E-02, c-dihedral 8.730925E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 1, c-dihedral 0
X-PLOR>
Energy: bond 13.4799, angle 156.74, dihedral 0,
improper 16.1502, NOE 73.7451, c-dihedral 7.72301,
planar 14.2996, VdW -217.112, elec -151.646, total -86.6203
RMSD: bond 2.923283E-03, angle 0.856688, dihedral 0,
improper 0.402924, NOE 2.818983E-02, c-dihedral 0.395114
Violations: bond 0, angle 5, dihedral 0,
improper 0, NOE 7, c-dihedral 0
X-PLOR>
Energy: bond 5.49434, angle 80.8167, dihedral 0,
improper 11.5539, NOE 11.0032, c-dihedral 0.168536,
planar 10.971, VdW -295.59, elec -150.824, total -326.407
RMSD: bond 1.885609E-03, angle 0.643418, dihedral 0,
improper 0.335364, NOE 1.088895E-02, c-dihedral 5.836815E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
X-PLOR>
Energy: bond 17.4186, angle 138.517, dihedral 0,
improper 16.9854, NOE 214.993, c-dihedral 5.2163,
planar 11.3582, VdW -249.783, elec -155.397, total -0.691197
RMSD: bond 3.314792E-03, angle 0.798054, dihedral 0,
improper 0.395005, NOE 4.813252E-02, c-dihedral 0.324722
Violations: bond 0, angle 4, dihedral 0,
improper 0, NOE 5, c-dihedral 0
X-PLOR>
Energy: bond 5.56008, angle 79.9851, dihedral 0,
improper 11.3117, NOE 9.74306, c-dihedral 8.297671E-02,
planar 10.8271, VdW -294.217, elec -150.812, total -327.519
RMSD: bond 1.88621E-03, angle 0.636034, dihedral 0,
improper 0.327116, NOE 1.024646E-02, c-dihedral 4.095508E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
X-PLOR>
Energy: bond 7.3353, angle 77.8862, dihedral 0,
improper 11.2836, NOE 38.8648, c-dihedral 0.536194,
planar 10.8003, VdW -285.768, elec -160.194, total -299.256
RMSD: bond 2.186013E-03, angle 0.643811, dihedral 0,
improper 0.332809, NOE 2.046466E-02, c-dihedral 0.10411
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 2, c-dihedral 0
X-PLOR>
Energy: bond 47.9089, angle 302.448, dihedral 0,
improper 53.7644, NOE 335.551, c-dihedral 20.0301,
planar 12.2942, VdW -76.8289, elec -151.636, total 543.531
RMSD: bond 5.595598E-03, angle 1.12278, dihedral 0,
improper 0.666547, NOE 6.013195E-02, c-dihedral 0.636313
Violations: bond 2, angle 9, dihedral 0,
improper 1, NOE 12, c-dihedral 1
X-PLOR>
Energy: bond 5.38235, angle 81.2672, dihedral 0,
improper 11.4693, NOE 10.38, c-dihedral 0.224272,
planar 11.1517, VdW -297.755, elec -156.622, total -334.502
RMSD: bond 1.871638E-03, angle 0.641118, dihedral 0,
improper 0.329779, NOE 1.057607E-02, c-dihedral 6.733133E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
X-PLOR>
Energy: bond 12.9795, angle 145.228, dihedral 0,
improper 18.4764, NOE 104.509, c-dihedral 14.7462,
planar 12.1111, VdW -230.48, elec -145.001, total -67.4298
RMSD: bond 2.948581E-03, angle 0.817938, dihedral 0,
improper 0.45324, NOE 3.355854E-02, c-dihedral 0.545972
Violations: bond 0, angle 3, dihedral 0,
improper 0, NOE 5, c-dihedral 1
X-PLOR>
Energy: bond 14.1555, angle 146.412, dihedral 0,
improper 16.6931, NOE 93.2807, c-dihedral 3.74333,
planar 11.7385, VdW -199.13, elec -163.401, total -76.5086
RMSD: bond 2.968463E-03, angle 0.83363, dihedral 0,
improper 0.41344, NOE 3.170457E-02, c-dihedral 0.27508
Violations: bond 0, angle 6, dihedral 0,
improper 0, NOE 5, c-dihedral 0
X-PLOR>
Energy: bond 5.3733, angle 80.3415, dihedral 0,
improper 11.1568, NOE 10.4632, c-dihedral 0.201885,
planar 11.2012, VdW -298.683, elec -159.944, total -339.888
RMSD: bond 1.857353E-03, angle 0.638548, dihedral 0,
improper 0.325363, NOE 1.06184E-02, c-dihedral 6.388247E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
X-PLOR>
Energy: bond 6.86849, angle 76.5621, dihedral 0,
improper 12.9839, NOE 30.7148, c-dihedral 0.301037,
planar 11.5348, VdW -273.004, elec -158.195, total -292.234
RMSD: bond 2.135129E-03, angle 0.637426, dihedral 0,
improper 0.363439, NOE 1.819282E-02, c-dihedral 7.800802E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 1, c-dihedral 0
X-PLOR>
Energy: bond 15.6069, angle 136.799, dihedral 0,
improper 16.993, NOE 121.925, c-dihedral 1.01242,
planar 11.1758, VdW -204.524, elec -141.84, total -42.8518
RMSD: bond 3.118086E-03, angle 0.823723, dihedral 0,
improper 0.448135, NOE 3.624701E-02, c-dihedral 0.143057
Violations: bond 0, angle 2, dihedral 0,
improper 0, NOE 8, c-dihedral 0
X-PLOR>
Energy: bond 5.44256, angle 81.2518, dihedral 0,
improper 11.2316, NOE 10.3389, c-dihedral 0.158032,
planar 11.3796, VdW -299.278, elec -156.166, total -335.641
RMSD: bond 1.867033E-03, angle 0.64166, dihedral 0,
improper 0.32578, NOE 1.055513E-02, c-dihedral 5.652006E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
X-PLOR>
Energy: bond 7.83963, angle 103.102, dihedral 0,
improper 16.5605, NOE 42.9527, c-dihedral 1.21144,
planar 14.4401, VdW -264.943, elec -144.214, total -223.051
RMSD: bond 2.250803E-03, angle 0.717568, dihedral 0,
improper 0.438425, NOE 2.151401E-02, c-dihedral 0.156488
Violations: bond 0, angle 2, dihedral 0,
improper 0, NOE 3, c-dihedral 0
X-PLOR>
Energy: bond 14.7665, angle 114.55, dihedral 0,
improper 15.5392, NOE 102.098, c-dihedral 12.817,
planar 11.244, VdW -221.362, elec -156.881, total -107.228
RMSD: bond 2.99944E-03, angle 0.744821, dihedral 0,
improper 0.380885, NOE 3.316923E-02, c-dihedral 0.509005
Violations: bond 0, angle 1, dihedral 0,
improper 0, NOE 5, c-dihedral 1
X-PLOR>
Energy: bond 6.04426, angle 82.3145, dihedral 0,
improper 11.3813, NOE 12.2905, c-dihedral 0.121711,
planar 11.2325, VdW -301.139, elec -154.956, total -332.71
RMSD: bond 1.976642E-03, angle 0.647884, dihedral 0,
improper 0.331282, NOE 1.15083E-02, c-dihedral 4.96014E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
X-PLOR>
Energy: bond 5.55146, angle 81.9342, dihedral 0,
improper 11.3297, NOE 9.79527, c-dihedral 0.28896,
planar 10.8065, VdW -297.008, elec -158.362, total -335.664
RMSD: bond 1.896888E-03, angle 0.641563, dihedral 0,
improper 0.325173, NOE 1.027387E-02, c-dihedral 7.642728E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
X-PLOR>
Energy: bond 6.46286, angle 88.0539, dihedral 0,
improper 11.9755, NOE 16.4402, c-dihedral 0.298963,
planar 11.5966, VdW -284.158, elec -156.251, total -305.581
RMSD: bond 2.061992E-03, angle 0.676729, dihedral 0,
improper 0.352732, NOE 1.331004E-02, c-dihedral 7.773894E-02
Violations: bond 0, angle 1, dihedral 0,
improper 0, NOE 1, c-dihedral 0
X-PLOR>
Energy: bond 5.34347, angle 80.531, dihedral 0,
improper 11.2726, NOE 10.4319, c-dihedral 0.129335,
planar 11.1576, VdW -297.78, elec -159.751, total -338.664
RMSD: bond 1.8552E-03, angle 0.640319, dihedral 0,
improper 0.32678, NOE 1.060251E-02, c-dihedral 5.113147E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
X-PLOR>
Energy: bond 8.05805, angle 87.5132, dihedral 0,
improper 15.6142, NOE 33.9665, c-dihedral 1.77375,
planar 11.7193, VdW -268.5, elec -140.585, total -250.44
RMSD: bond 2.28512E-03, angle 0.676461, dihedral 0,
improper 0.402375, NOE 1.913161E-02, c-dihedral 0.189355
Violations: bond 0, angle 1, dihedral 0,
improper 0, NOE 2, c-dihedral 0
X-PLOR>
Energy: bond 5.38552, angle 79.8292, dihedral 0,
improper 10.9971, NOE 10.6675, c-dihedral 0.195734,
planar 11.2265, VdW -298.203, elec -162.185, total -342.086
RMSD: bond 1.863103E-03, angle 0.638561, dihedral 0,
improper 0.321073, NOE 1.072153E-02, c-dihedral 6.290168E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
X-PLOR>
Energy: bond 5.26856, angle 78.4088, dihedral 0,
improper 10.8304, NOE 10.6594, c-dihedral 0.126883,
planar 11.1955, VdW -296.969, elec -160.947, total -341.427
RMSD: bond 1.840111E-03, angle 0.635118, dihedral 0,
improper 0.317483, NOE 1.071745E-02, c-dihedral 5.064444E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
X-PLOR>
Energy: bond 5.62076, angle 81.751, dihedral 0,
improper 11.3325, NOE 10.726, c-dihedral 9.574263E-02,
planar 11.2148, VdW -296.91, elec -156.322, total -332.491
RMSD: bond 1.903787E-03, angle 0.644033, dihedral 0,
improper 0.32811, NOE 1.07509E-02, c-dihedral 4.399287E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
X-PLOR>
Energy: bond 6.02136, angle 79.8281, dihedral 0,
improper 13.4188, NOE 21.3356, c-dihedral 0.969462,
planar 11.5337, VdW -286.637, elec -162.914, total -316.444
RMSD: bond 1.991372E-03, angle 0.641434, dihedral 0,
improper 0.39248, NOE 1.516277E-02, c-dihedral 0.139989
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 1, c-dihedral 0
X-PLOR>
Energy: bond 7.081, angle 80.5539, dihedral 0,
improper 19.1881, NOE 42.6479, c-dihedral 1.6066,
planar 13.5833, VdW -267.533, elec -158.45, total -261.323
RMSD: bond 2.186578E-03, angle 0.640659, dihedral 0,
improper 0.503011, NOE 2.143754E-02, c-dihedral 0.180212
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 3, c-dihedral 0
X-PLOR>
Energy: bond 5.16548, angle 78.8711, dihedral 0,
improper 11.0963, NOE 10.4088, c-dihedral 0.174039,
planar 11.1508, VdW -295.94, elec -158.751, total -337.824
RMSD: bond 1.835891E-03, angle 0.633608, dihedral 0,
improper 0.321732, NOE 1.059076E-02, c-dihedral 5.931346E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
X-PLOR>
Energy: bond 6.30609, angle 79.3936, dihedral 0,
improper 13.4801, NOE 23.1387, c-dihedral 1.03891,
planar 11.4371, VdW -292.613, elec -164.211, total -322.029
RMSD: bond 2.008711E-03, angle 0.638578, dihedral 0,
improper 0.383185, NOE 1.57905E-02, c-dihedral 0.144917
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 1, c-dihedral 0
X-PLOR>
Energy: bond 3375.12, angle 1077.59, dihedral 0,
improper 1351.19, NOE 5140.31, c-dihedral 190.518,
planar 408.112, VdW 3321.4, elec -145.675, total 14718.6
RMSD: bond 5.118243E-02, angle 3.00728, dihedral 0,
improper 4.65881, NOE 0.235354, c-dihedral 1.96244
Violations: bond 36, angle 50, dihedral 0,
improper 53, NOE 108, c-dihedral 6
X-PLOR>
Energy: bond 14.1521, angle 120.576, dihedral 0,
improper 21.5735, NOE 74.0342, c-dihedral 8.24043,
planar 11.2254, VdW -253.816, elec -155.755, total -159.77
RMSD: bond 2.976148E-03, angle 0.781102, dihedral 0,
improper 0.519056, NOE 2.824505E-02, c-dihedral 0.408136
Violations: bond 0, angle 1, dihedral 0,
improper 0, NOE 5, c-dihedral 0
X-PLOR>
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.087
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.395
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.058
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.325
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.041
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.104
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
========================================
A 11 ADE O4'
A 11 ADE C1'
A 11 ADE N9
A 11 ADE C4
Dihedral= -121.332 Energy= 0.014 C= 1.000 Equil= -158.000 Delta= -6.668
Range= 30.000 Exponent= 2
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 1
RMS deviation= 0.636
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.067
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
========================================
A 13 ADE P
A 13 ADE O5'
A 13 ADE C5'
A 13 ADE C4'
Dihedral= 142.714 Energy= 0.009 C= 1.000 Equil= 178.000 Delta= 5.286
Range= 30.000 Exponent= 2
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 1
RMS deviation= 0.546
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.275
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.064
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.078
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.143
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.057
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.156
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
========================================
A 10 CYT O5'
A 10 CYT C5'
A 10 CYT C4'
A 10 CYT C3'
Dihedral= 89.808 Energy= 0.010 C= 1.000 Equil= 54.000 Delta= -5.808
Range= 30.000 Exponent= 2
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 1
RMS deviation= 0.509
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.050
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.076
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.078
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.051
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.189
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.063
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.051
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.044
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.140
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.180
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.059
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.145
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
========================================
A 1 GUA O4'
A 1 GUA C1'
A 1 GUA N9
A 1 GUA C4
Dihedral= 165.941 Energy= 0.135 C= 1.000 Equil= -158.000 Delta= 21.059
Range= 15.000 Exponent= 2
========================================
A 2 GUA C4'
A 2 GUA C3'
A 2 GUA O3'
A 3 CYT P
Dihedral= -179.213 Energy= 0.038 C= 1.000 Equil= -153.000 Delta= 11.213
Range= 15.000 Exponent= 2
========================================
A 2 GUA O4'
A 2 GUA C1'
A 2 GUA N9
A 2 GUA C4
Dihedral= 179.816 Energy= 0.016 C= 1.000 Equil= -158.000 Delta= 7.184
Range= 15.000 Exponent= 2
========================================
A 3 CYT P
A 3 CYT O5'
A 3 CYT C5'
A 3 CYT C4'
Dihedral= 157.096 Energy= 0.011 C= 1.000 Equil= 178.000 Delta= 5.904
Range= 15.000 Exponent= 2
========================================
A 3 CYT C4'
A 3 CYT C3'
A 3 CYT O3'
A 4 ADE P
Dihedral= -173.658 Energy= 0.010 C= 1.000 Equil= -153.000 Delta= 5.658
Range= 15.000 Exponent= 2
========================================
A 21 CYT O4'
A 21 CYT C1'
A 21 CYT N1
A 21 CYT C2
Dihedral= -137.247 Energy= 0.010 C= 1.000 Equil= -158.000 Delta= -5.753
Range= 15.000 Exponent= 2
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 6
RMS deviation= 1.962
X-PLOR>print threshold=5 cdih
Total number of dihedral angle restraints= 203
overall scale = 800.0000
Number of dihedral angle restraints= 203
Number of violations greater than 5.000: 0
RMS deviation= 0.408
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 12 URI H1'
set-j-atoms
A 13 ADE H8
R= 5.288 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.288 E(NOE)= 8.276
NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 1 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 9 URI H2'
set-j-atoms
A 11 ADE H8
R= 4.320 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.320 E(NOE)= 10.267
========================================
set-i-atoms
A 10 CYT H6
set-j-atoms
A 11 ADE H8
R= 2.782 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.218 E(NOE)= 4.755
========================================
set-i-atoms
A 10 CYT H2'
set-j-atoms
A 11 ADE H8
R= 3.261 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.261 E(NOE)= 6.799
========================================
set-i-atoms
A 10 CYT H3'
set-j-atoms
A 11 ADE H8
R= 3.370 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.370 E(NOE)= 13.656
========================================
set-i-atoms
A 12 URI H2'
set-j-atoms
A 13 ADE H8
R= 2.787 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.213 E(NOE)= 4.519
========================================
set-i-atoms
A 12 URI H2'
set-j-atoms
A 13 ADE H1'
R= 5.317 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.317 E(NOE)= 10.039
========================================
set-i-atoms
A 12 URI H6
set-j-atoms
A 13 ADE H8
R= 5.234 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.234 E(NOE)= 5.490
NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 7 of 928 NOEs
X-PLOR>print threshold=0.2 noe
NOEPRI: RMS diff. = 0.011, #(violat.> 0.2)= 0 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 9 URI H2'
set-j-atoms
A 11 ADE H8
R= 4.415 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.415 E(NOE)= 17.246
========================================
set-i-atoms
A 10 CYT H1'
set-j-atoms
A 11 ADE H8
R= 2.328 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.672 E(NOE)= 45.151
========================================
set-i-atoms
A 10 CYT H2'
set-j-atoms
A 11 ADE H8
R= 3.354 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.354 E(NOE)= 12.539
========================================
set-i-atoms
A 10 CYT H3'
set-j-atoms
A 11 ADE H8
R= 3.891 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.891 E(NOE)= 79.392
========================================
set-i-atoms
A 10 CYT H4'
set-j-atoms
A 11 ADE H8
R= 2.340 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.660 E(NOE)= 43.547
NOEPRI: RMS diff. = 0.048, #(violat.> 0.2)= 5 of 928 NOEs
X-PLOR>print threshold=0.2 noe
NOEPRI: RMS diff. = 0.010, #(violat.> 0.2)= 0 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 12 URI H2'
set-j-atoms
A 13 ADE H8
R= 2.690 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.310 E(NOE)= 9.626
========================================
set-i-atoms
A 12 URI H2'
set-j-atoms
A 13 ADE H1'
R= 5.305 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.305 E(NOE)= 9.305
NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 9 URI H2'
set-j-atoms
A 10 CYT H6
R= 5.444 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.444 E(NOE)= 19.733
========================================
set-i-atoms
A 9 URI H2'
set-j-atoms
A 11 ADE H8
R= 4.504 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.504 E(NOE)= 25.401
========================================
set-i-atoms
A 10 CYT H1'
set-j-atoms
A 11 ADE H8
R= 5.912 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.912 E(NOE)= 83.138
========================================
set-i-atoms
A 10 CYT H4'
set-j-atoms
A 11 ADE H8
R= 5.646 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.646 E(NOE)= 41.775
========================================
set-i-atoms
A 11 ADE H2
set-j-atoms
A 12 URI H1'
R= 5.362 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.362 E(NOE)= 13.074
========================================
set-i-atoms
A 11 ADE H8
set-j-atoms
A 12 URI H6
R= 2.779 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.221 E(NOE)= 4.898
========================================
set-i-atoms
A 11 ADE H2'
set-j-atoms
A 12 URI H6
R= 4.769 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.769 E(NOE)= 59.196
========================================
set-i-atoms
A 11 ADE H3'
set-j-atoms
A 12 URI H6
R= 2.763 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.237 E(NOE)= 5.627
========================================
set-i-atoms
A 12 URI H6
set-j-atoms
A 12 URI H3'
R= 4.355 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.355 E(NOE)= 12.625
========================================
set-i-atoms
A 12 URI H1'
set-j-atoms
A 12 URI H4'
R= 2.724 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.276 E(NOE)= 7.617
========================================
set-i-atoms
A 12 URI H2'
set-j-atoms
A 13 ADE H8
R= 2.699 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.301 E(NOE)= 9.076
========================================
set-i-atoms
A 12 URI H6
set-j-atoms
A 13 ADE H8
R= 5.569 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.569 E(NOE)= 32.324
NOEPRI: RMS diff. = 0.060, #(violat.> 0.2)= 12 of 928 NOEs
X-PLOR>print threshold=0.2 noe
NOEPRI: RMS diff. = 0.011, #(violat.> 0.2)= 0 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 9 URI H2'
set-j-atoms
A 11 ADE H8
R= 4.585 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.585 E(NOE)= 34.212
========================================
set-i-atoms
A 10 CYT H1'
set-j-atoms
A 11 ADE H8
R= 5.297 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.297 E(NOE)= 8.823
========================================
set-i-atoms
A 11 ADE H8
set-j-atoms
A 12 URI H6
R= 5.209 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.209 E(NOE)= 4.348
========================================
set-i-atoms
A 12 URI H2'
set-j-atoms
A 13 ADE H1'
R= 5.344 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.344 E(NOE)= 11.834
========================================
set-i-atoms
A 12 URI H6
set-j-atoms
A 13 ADE H8
R= 5.407 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.407 E(NOE)= 16.588
NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 5 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 9 URI H2'
set-j-atoms
A 11 ADE H8
R= 4.348 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.348 E(NOE)= 12.100
========================================
set-i-atoms
A 10 CYT H2'
set-j-atoms
A 11 ADE H8
R= 3.218 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.218 E(NOE)= 4.735
========================================
set-i-atoms
A 10 CYT H3'
set-j-atoms
A 11 ADE H8
R= 3.534 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.534 E(NOE)= 28.473
========================================
set-i-atoms
A 11 ADE H8
set-j-atoms
A 11 ADE H3'
R= 3.253 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.253 E(NOE)= 6.419
========================================
set-i-atoms
A 12 URI H6
set-j-atoms
A 12 URI H3'
R= 4.248 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.248 E(NOE)= 6.167
NOEPRI: RMS diff. = 0.032, #(violat.> 0.2)= 5 of 928 NOEs
X-PLOR>print threshold=0.2 noe
NOEPRI: RMS diff. = 0.011, #(violat.> 0.2)= 0 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 12 URI H1'
set-j-atoms
A 13 ADE H8
R= 5.285 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.285 E(NOE)= 8.139
NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 1 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 9 URI H1'
set-j-atoms
A 10 CYT H2'
R= 5.333 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.333 E(NOE)= 11.079
========================================
set-i-atoms
A 10 CYT H3'
set-j-atoms
A 11 ADE H8
R= 3.394 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.394 E(NOE)= 15.535
========================================
set-i-atoms
A 11 ADE H2
set-j-atoms
A 12 URI H1'
R= 5.413 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.413 E(NOE)= 17.039
========================================
set-i-atoms
A 11 ADE H8
set-j-atoms
A 12 URI H6
R= 5.477 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.477 E(NOE)= 22.766
========================================
set-i-atoms
A 12 URI H2'
set-j-atoms
A 13 ADE H8
R= 2.762 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.238 E(NOE)= 5.667
========================================
set-i-atoms
A 12 URI H3'
set-j-atoms
A 13 ADE H8
R= 3.346 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.346 E(NOE)= 11.982
========================================
set-i-atoms
A 13 ADE H8
set-j-atoms
A 13 ADE H4'
R= 4.203 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.203 E(NOE)= 4.128
========================================
set-i-atoms
A 11 ADE H1'
set-j-atoms
A 12 URI H6
R= 2.667 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.333 E(NOE)= 11.059
NOEPRI: RMS diff. = 0.036, #(violat.> 0.2)= 8 of 928 NOEs
X-PLOR>print threshold=0.2 noe
NOEPRI: RMS diff. = 0.011, #(violat.> 0.2)= 0 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 11 ADE H8
set-j-atoms
A 12 URI H6
R= 5.323 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.323 E(NOE)= 10.449
========================================
set-i-atoms
A 12 URI H4'
set-j-atoms
A 13 ADE H8
R= 2.773 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.227 E(NOE)= 5.170
========================================
set-i-atoms
A 12 URI H6
set-j-atoms
A 13 ADE H8
R= 5.251 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.251 E(NOE)= 6.325
NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 3 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 9 URI H1'
set-j-atoms
A 10 CYT H2'
R= 5.540 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.540 E(NOE)= 29.125
========================================
set-i-atoms
A 9 URI H1'
set-j-atoms
A 11 ADE H8
R= 4.245 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.245 E(NOE)= 5.999
========================================
set-i-atoms
A 9 URI H2'
set-j-atoms
A 11 ADE H8
R= 4.239 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.239 E(NOE)= 5.718
========================================
set-i-atoms
A 10 CYT H3'
set-j-atoms
A 11 ADE H8
R= 3.470 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.470 E(NOE)= 22.132
========================================
set-i-atoms
A 10 CYT H4'
set-j-atoms
A 11 ADE H8
R= 2.516 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.484 E(NOE)= 23.458
NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 5 of 928 NOEs
X-PLOR>print threshold=0.2 noe
NOEPRI: RMS diff. = 0.012, #(violat.> 0.2)= 0 of 928 NOEs
X-PLOR>print threshold=0.2 noe
NOEPRI: RMS diff. = 0.010, #(violat.> 0.2)= 0 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 9 URI H6
set-j-atoms
A 9 URI H2'
R= 4.226 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.226 E(NOE)= 5.104
NOEPRI: RMS diff. = 0.013, #(violat.> 0.2)= 1 of 928 NOEs
X-PLOR>print threshold=0.2 noe
NOEPRI: RMS diff. = 0.011, #(violat.> 0.2)= 0 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 12 URI H2'
set-j-atoms
A 13 ADE H1'
R= 5.315 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.315 E(NOE)= 9.949
========================================
set-i-atoms
A 13 ADE H1'
set-j-atoms
A 14 ADE H1'
R= 4.218 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.218 E(NOE)= 4.761
NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 2 of 928 NOEs
X-PLOR>print threshold=0.2 noe
NOEPRI: RMS diff. = 0.011, #(violat.> 0.2)= 0 of 928 NOEs
X-PLOR>print threshold=0.2 noe
NOEPRI: RMS diff. = 0.011, #(violat.> 0.2)= 0 of 928 NOEs
X-PLOR>print threshold=0.2 noe
NOEPRI: RMS diff. = 0.011, #(violat.> 0.2)= 0 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 11 ADE H8
set-j-atoms
A 12 URI H6
R= 5.259 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.259 E(NOE)= 6.692
NOEPRI: RMS diff. = 0.015, #(violat.> 0.2)= 1 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 11 ADE H8
set-j-atoms
A 12 URI H6
R= 5.333 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.333 E(NOE)= 11.113
========================================
set-i-atoms
A 12 URI H4'
set-j-atoms
A 13 ADE H8
R= 2.771 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.229 E(NOE)= 5.243
========================================
set-i-atoms
A 12 URI H6
set-j-atoms
A 13 ADE H8
R= 5.292 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.292 E(NOE)= 8.536
NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 3 of 928 NOEs
X-PLOR>print threshold=0.2 noe
NOEPRI: RMS diff. = 0.011, #(violat.> 0.2)= 0 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 11 ADE H8
set-j-atoms
A 12 URI H6
R= 5.288 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.288 E(NOE)= 8.315
NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 1 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 1 GUA H1'
set-j-atoms
A 1 GUA H3'
R= 3.548 NOE= 3.86 (- 0.10/+ 0.10) Delta= 0.209 E(NOE)= 4.386
========================================
set-i-atoms
A 1 GUA H1'
set-j-atoms
A 1 GUA H21
R= 6.092 NOE= 4.77 (- 0.10/+ 0.10) Delta= -1.218 E(NOE)= 148.414
========================================
set-i-atoms
A 1 GUA H1'
set-j-atoms
A 1 GUA H8
R= 3.294 NOE= 3.73 (- 0.10/+ 0.10) Delta= 0.333 E(NOE)= 11.096
========================================
set-i-atoms
A 1 GUA H1'
set-j-atoms
A 2 GUA H8
R= 2.935 NOE= 4.32 (- 0.10/+ 0.10) Delta= 1.284 E(NOE)= 164.902
========================================
set-i-atoms
A 1 GUA H2'
set-j-atoms
A 1 GUA H21
R= 4.001 NOE= 4.70 (- 0.10/+ 0.10) Delta= 0.601 E(NOE)= 36.092
========================================
set-i-atoms
A 1 GUA H2'
set-j-atoms
A 1 GUA H8
R= 4.480 NOE= 4.15 (- 0.10/+ 0.10) Delta= -0.231 E(NOE)= 5.352
========================================
set-i-atoms
A 1 GUA H2'
set-j-atoms
A 2 GUA H1'
R= 4.578 NOE= 4.19 (- 0.10/+ 0.10) Delta= -0.285 E(NOE)= 8.138
========================================
set-i-atoms
A 1 GUA H2'
set-j-atoms
A 2 GUA H5''
R= 3.822 NOE= 4.27 (- 0.10/+ 0.10) Delta= 0.346 E(NOE)= 11.988
========================================
set-i-atoms
A 1 GUA H3'
set-j-atoms
A 1 GUA H8
R= 3.562 NOE= 3.20 (- 0.10/+ 0.10) Delta= -0.266 E(NOE)= 7.075
========================================
set-i-atoms
A 1 GUA H3'
set-j-atoms
A 2 GUA H8
R= 3.831 NOE= 3.02 (- 0.10/+ 0.10) Delta= -0.707 E(NOE)= 50.055
========================================
set-i-atoms
A 1 GUA H21
set-j-atoms
A 2 GUA H1'
R= 4.136 NOE= 3.25 (- 0.10/+ 0.10) Delta= -0.781 E(NOE)= 60.955
========================================
set-i-atoms
A 1 GUA H21
set-j-atoms
A 2 GUA H8
R= 3.300 NOE= 4.88 (- 0.10/+ 0.10) Delta= 1.476 E(NOE)= 217.784
========================================
set-i-atoms
A 1 GUA H22
set-j-atoms
A 2 GUA H1'
R= 4.731 NOE= 4.21 (- 0.10/+ 0.10) Delta= -0.426 E(NOE)= 18.168
========================================
set-i-atoms
A 1 GUA H22
set-j-atoms
A 2 GUA H21
R= 4.080 NOE= 4.77 (- 0.10/+ 0.10) Delta= 0.593 E(NOE)= 35.167
========================================
set-i-atoms
A 1 GUA H22
set-j-atoms
A 2 GUA H1
R= 5.321 NOE= 4.79 (- 0.10/+ 0.10) Delta= -0.431 E(NOE)= 18.536
========================================
set-i-atoms
A 1 GUA H22
set-j-atoms
A 21 CYT H1'
R= 3.191 NOE= 4.32 (- 0.10/+ 0.10) Delta= 1.026 E(NOE)= 105.168
========================================
set-i-atoms
A 1 GUA H22
set-j-atoms
A 21 CYT H2'
R= 5.463 NOE= 4.67 (- 0.10/+ 0.10) Delta= -0.696 E(NOE)= 48.504
========================================
set-i-atoms
A 1 GUA H22
set-j-atoms
A 21 CYT H42
R= 4.246 NOE= 4.57 (- 0.10/+ 0.10) Delta= 0.220 E(NOE)= 4.826
========================================
set-i-atoms
A 1 GUA H1
set-j-atoms
A 21 CYT H41
R= 4.424 NOE= 4.02 (- 0.10/+ 0.10) Delta= -0.301 E(NOE)= 9.087
========================================
set-i-atoms
A 1 GUA H1
set-j-atoms
A 21 CYT H42
R= 2.945 NOE= 2.48 (- 0.10/+ 0.10) Delta= -0.366 E(NOE)= 13.368
========================================
set-i-atoms
A 2 GUA H1'
set-j-atoms
A 2 GUA H21
R= 5.587 NOE= 4.78 (- 0.10/+ 0.10) Delta= -0.712 E(NOE)= 50.716
========================================
set-i-atoms
A 2 GUA H1'
set-j-atoms
A 2 GUA H8
R= 3.229 NOE= 3.73 (- 0.10/+ 0.10) Delta= 0.398 E(NOE)= 15.808
========================================
set-i-atoms
A 2 GUA H1'
set-j-atoms
A 3 CYT H6
R= 3.650 NOE= 4.30 (- 0.10/+ 0.10) Delta= 0.548 E(NOE)= 30.019
========================================
set-i-atoms
A 2 GUA H2'
set-j-atoms
A 3 CYT H1'
R= 3.544 NOE= 4.19 (- 0.10/+ 0.10) Delta= 0.548 E(NOE)= 30.070
========================================
set-i-atoms
A 2 GUA H2'
set-j-atoms
A 3 CYT H3'
R= 3.855 NOE= 4.26 (- 0.10/+ 0.10) Delta= 0.308 E(NOE)= 9.493
========================================
set-i-atoms
A 2 GUA H2'
set-j-atoms
A 3 CYT H4'
R= 3.998 NOE= 4.44 (- 0.10/+ 0.10) Delta= 0.344 E(NOE)= 11.808
========================================
set-i-atoms
A 2 GUA H2'
set-j-atoms
A 3 CYT H5''
R= 3.715 NOE= 4.27 (- 0.10/+ 0.10) Delta= 0.453 E(NOE)= 20.541
========================================
set-i-atoms
A 2 GUA H3'
set-j-atoms
A 2 GUA H8
R= 3.624 NOE= 3.20 (- 0.10/+ 0.10) Delta= -0.328 E(NOE)= 10.770
========================================
set-i-atoms
A 2 GUA H3'
set-j-atoms
A 3 CYT H5'
R= 4.402 NOE= 3.96 (- 0.10/+ 0.10) Delta= -0.344 E(NOE)= 11.827
========================================
set-i-atoms
A 2 GUA H3'
set-j-atoms
A 3 CYT H5''
R= 5.334 NOE= 4.91 (- 0.10/+ 0.10) Delta= -0.326 E(NOE)= 10.618
========================================
set-i-atoms
A 2 GUA H3'
set-j-atoms
A 3 CYT H5
R= 3.617 NOE= 3.31 (- 0.10/+ 0.10) Delta= -0.203 E(NOE)= 4.141
========================================
set-i-atoms
A 2 GUA H5''
set-j-atoms
A 2 GUA H8
R= 4.670 NOE= 4.37 (- 0.10/+ 0.10) Delta= -0.202 E(NOE)= 4.076
========================================
set-i-atoms
A 2 GUA H21
set-j-atoms
A 3 CYT H1'
R= 4.713 NOE= 3.25 (- 0.10/+ 0.10) Delta= -1.358 E(NOE)= 184.306
========================================
set-i-atoms
A 2 GUA H21
set-j-atoms
A 3 CYT H6
R= 3.344 NOE= 4.83 (- 0.10/+ 0.10) Delta= 1.382 E(NOE)= 191.068
========================================
set-i-atoms
A 2 GUA H21
set-j-atoms
A 21 CYT H1'
R= 5.438 NOE= 4.49 (- 0.10/+ 0.10) Delta= -0.845 E(NOE)= 71.346
========================================
set-i-atoms
A 2 GUA H22
set-j-atoms
A 3 CYT H1'
R= 5.782 NOE= 4.21 (- 0.10/+ 0.10) Delta= -1.477 E(NOE)= 218.028
========================================
set-i-atoms
A 2 GUA H22
set-j-atoms
A 19 GUA H21
R= 5.457 NOE= 4.57 (- 0.10/+ 0.10) Delta= -0.786 E(NOE)= 61.802
========================================
set-i-atoms
A 2 GUA H22
set-j-atoms
A 19 GUA H22
R= 4.351 NOE= 3.56 (- 0.10/+ 0.10) Delta= -0.686 E(NOE)= 47.000
========================================
set-i-atoms
A 2 GUA H22
set-j-atoms
A 20 CYT H1'
R= 5.317 NOE= 4.32 (- 0.10/+ 0.10) Delta= -0.900 E(NOE)= 80.951
========================================
set-i-atoms
A 2 GUA H22
set-j-atoms
A 20 CYT H2'
R= 5.642 NOE= 4.67 (- 0.10/+ 0.10) Delta= -0.876 E(NOE)= 76.737
========================================
set-i-atoms
A 2 GUA H22
set-j-atoms
A 20 CYT H42
R= 4.164 NOE= 4.57 (- 0.10/+ 0.10) Delta= 0.302 E(NOE)= 9.140
========================================
set-i-atoms
A 2 GUA H22
set-j-atoms
A 21 CYT H1'
R= 4.980 NOE= 4.37 (- 0.10/+ 0.10) Delta= -0.506 E(NOE)= 25.568
========================================
set-i-atoms
A 2 GUA H22
set-j-atoms
A 21 CYT H6
R= 5.651 NOE= 4.96 (- 0.10/+ 0.10) Delta= -0.590 E(NOE)= 34.808
========================================
set-i-atoms
A 2 GUA H8
set-j-atoms
A 3 CYT H5
R= 4.792 NOE= 3.90 (- 0.10/+ 0.10) Delta= -0.793 E(NOE)= 62.916
========================================
set-i-atoms
A 2 GUA H1
set-j-atoms
A 3 CYT H41
R= 3.338 NOE= 4.35 (- 0.10/+ 0.10) Delta= 0.915 E(NOE)= 83.778
========================================
set-i-atoms
A 2 GUA H1
set-j-atoms
A 3 CYT H42
R= 2.302 NOE= 3.75 (- 0.10/+ 0.10) Delta= 1.346 E(NOE)= 181.198
========================================
set-i-atoms
A 2 GUA H1
set-j-atoms
A 19 GUA H1
R= 2.658 NOE= 3.52 (- 0.10/+ 0.10) Delta= 0.762 E(NOE)= 58.061
========================================
set-i-atoms
A 2 GUA H1
set-j-atoms
A 21 CYT H42
R= 2.643 NOE= 3.89 (- 0.10/+ 0.10) Delta= 1.145 E(NOE)= 131.159
========================================
set-i-atoms
A 2 GUA H1
set-j-atoms
A 21 CYT H5
R= 5.575 NOE= 4.40 (- 0.10/+ 0.10) Delta= -1.077 E(NOE)= 116.041
========================================
set-i-atoms
A 3 CYT H1'
set-j-atoms
A 4 ADE H5'
R= 4.309 NOE= 4.68 (- 0.10/+ 0.10) Delta= 0.267 E(NOE)= 7.153
========================================
set-i-atoms
A 3 CYT H2'
set-j-atoms
A 4 ADE H1'
R= 3.767 NOE= 4.19 (- 0.10/+ 0.10) Delta= 0.325 E(NOE)= 10.577
========================================
set-i-atoms
A 3 CYT H2'
set-j-atoms
A 4 ADE H4'
R= 4.055 NOE= 4.44 (- 0.10/+ 0.10) Delta= 0.287 E(NOE)= 8.250
========================================
set-i-atoms
A 3 CYT H2'
set-j-atoms
A 19 GUA H22
R= 5.199 NOE= 4.67 (- 0.10/+ 0.10) Delta= -0.433 E(NOE)= 18.736
========================================
set-i-atoms
A 3 CYT H3'
set-j-atoms
A 3 CYT H5'
R= 4.020 NOE= 3.69 (- 0.10/+ 0.10) Delta= -0.234 E(NOE)= 5.489
========================================
set-i-atoms
A 3 CYT H3'
set-j-atoms
A 4 ADE H5''
R= 5.228 NOE= 4.91 (- 0.10/+ 0.10) Delta= -0.220 E(NOE)= 4.829
========================================
set-i-atoms
A 3 CYT H3'
set-j-atoms
A 4 ADE H8
R= 3.462 NOE= 3.03 (- 0.10/+ 0.10) Delta= -0.329 E(NOE)= 10.799
========================================
set-i-atoms
A 3 CYT H5''
set-j-atoms
A 3 CYT H6
R= 3.531 NOE= 4.06 (- 0.10/+ 0.10) Delta= 0.425 E(NOE)= 18.060
========================================
set-i-atoms
A 3 CYT HO2'
set-j-atoms
A 4 ADE H5'
R= 2.618 NOE= 2.94 (- 0.10/+ 0.10) Delta= 0.223 E(NOE)= 4.972
========================================
set-i-atoms
A 3 CYT H41
set-j-atoms
A 4 ADE H62
R= 5.064 NOE= 4.59 (- 0.10/+ 0.10) Delta= -0.371 E(NOE)= 13.751
========================================
set-i-atoms
A 3 CYT H41
set-j-atoms
A 4 ADE H61
R= 4.117 NOE= 3.57 (- 0.10/+ 0.10) Delta= -0.451 E(NOE)= 20.349
========================================
set-i-atoms
A 3 CYT H41
set-j-atoms
A 19 GUA H1
R= 4.798 NOE= 4.02 (- 0.10/+ 0.10) Delta= -0.675 E(NOE)= 45.496
========================================
set-i-atoms
A 3 CYT H41
set-j-atoms
A 20 CYT H41
R= 5.181 NOE= 4.82 (- 0.10/+ 0.10) Delta= -0.264 E(NOE)= 6.970
========================================
set-i-atoms
A 3 CYT H41
set-j-atoms
A 20 CYT H42
R= 4.059 NOE= 3.71 (- 0.10/+ 0.10) Delta= -0.254 E(NOE)= 6.467
========================================
set-i-atoms
A 3 CYT H42
set-j-atoms
A 4 ADE H61
R= 3.336 NOE= 3.02 (- 0.10/+ 0.10) Delta= -0.211 E(NOE)= 4.451
========================================
set-i-atoms
A 3 CYT H42
set-j-atoms
A 19 GUA H22
R= 3.770 NOE= 4.57 (- 0.10/+ 0.10) Delta= 0.697 E(NOE)= 48.626
========================================
set-i-atoms
A 3 CYT H42
set-j-atoms
A 19 GUA H1
R= 3.360 NOE= 2.48 (- 0.10/+ 0.10) Delta= -0.781 E(NOE)= 61.037
========================================
set-i-atoms
A 3 CYT H5
set-j-atoms
A 4 ADE H61
R= 5.939 NOE= 4.82 (- 0.10/+ 0.10) Delta= -1.018 E(NOE)= 103.598
========================================
set-i-atoms
A 4 ADE H1'
set-j-atoms
A 19 GUA H21
R= 5.417 NOE= 4.49 (- 0.10/+ 0.10) Delta= -0.823 E(NOE)= 67.783
========================================
set-i-atoms
A 4 ADE H1'
set-j-atoms
A 19 GUA H22
R= 3.993 NOE= 4.37 (- 0.10/+ 0.10) Delta= 0.281 E(NOE)= 7.920
========================================
set-i-atoms
A 4 ADE H62
set-j-atoms
A 18 URI H3
R= 2.743 NOE= 2.40 (- 0.10/+ 0.10) Delta= -0.247 E(NOE)= 6.114
========================================
set-i-atoms
A 4 ADE H62
set-j-atoms
A 19 GUA H1
R= 3.945 NOE= 4.42 (- 0.10/+ 0.10) Delta= 0.373 E(NOE)= 13.909
========================================
set-i-atoms
A 4 ADE H61
set-j-atoms
A 18 URI H3
R= 4.272 NOE= 3.96 (- 0.10/+ 0.10) Delta= -0.213 E(NOE)= 4.547
========================================
set-i-atoms
A 4 ADE H2
set-j-atoms
A 19 GUA H1'
R= 5.852 NOE= 4.66 (- 0.10/+ 0.10) Delta= -1.094 E(NOE)= 119.630
========================================
set-i-atoms
A 18 URI H1'
set-j-atoms
A 19 GUA H5'
R= 5.101 NOE= 4.68 (- 0.10/+ 0.10) Delta= -0.324 E(NOE)= 10.480
========================================
set-i-atoms
A 18 URI HO2'
set-j-atoms
A 19 GUA H4'
R= 4.077 NOE= 3.52 (- 0.10/+ 0.10) Delta= -0.456 E(NOE)= 20.826
========================================
set-i-atoms
A 18 URI H6
set-j-atoms
A 19 GUA H8
R= 4.432 NOE= 4.76 (- 0.10/+ 0.10) Delta= 0.229 E(NOE)= 5.263
========================================
set-i-atoms
A 19 GUA H1'
set-j-atoms
A 19 GUA H21
R= 4.460 NOE= 4.78 (- 0.10/+ 0.10) Delta= 0.215 E(NOE)= 4.606
========================================
set-i-atoms
A 19 GUA H1'
set-j-atoms
A 20 CYT H5'
R= 5.027 NOE= 4.68 (- 0.10/+ 0.10) Delta= -0.249 E(NOE)= 6.218
========================================
set-i-atoms
A 19 GUA H2'
set-j-atoms
A 19 GUA H8
R= 3.760 NOE= 4.15 (- 0.10/+ 0.10) Delta= 0.289 E(NOE)= 8.324
========================================
set-i-atoms
A 19 GUA H3'
set-j-atoms
A 19 GUA H8
R= 2.783 NOE= 3.20 (- 0.10/+ 0.10) Delta= 0.313 E(NOE)= 9.807
========================================
set-i-atoms
A 19 GUA H4'
set-j-atoms
A 20 CYT H5'
R= 4.516 NOE= 4.17 (- 0.10/+ 0.10) Delta= -0.249 E(NOE)= 6.201
========================================
set-i-atoms
A 19 GUA HO2'
set-j-atoms
A 20 CYT H4'
R= 3.848 NOE= 3.52 (- 0.10/+ 0.10) Delta= -0.227 E(NOE)= 5.168
========================================
set-i-atoms
A 19 GUA H21
set-j-atoms
A 19 GUA H1
R= 3.152 NOE= 3.48 (- 0.10/+ 0.10) Delta= 0.228 E(NOE)= 5.212
========================================
set-i-atoms
A 19 GUA H21
set-j-atoms
A 20 CYT H1'
R= 4.353 NOE= 3.25 (- 0.10/+ 0.10) Delta= -0.998 E(NOE)= 99.604
========================================
set-i-atoms
A 19 GUA H21
set-j-atoms
A 20 CYT H6
R= 5.625 NOE= 4.83 (- 0.10/+ 0.10) Delta= -0.699 E(NOE)= 48.820
========================================
set-i-atoms
A 19 GUA H22
set-j-atoms
A 20 CYT H1'
R= 5.109 NOE= 4.21 (- 0.10/+ 0.10) Delta= -0.804 E(NOE)= 64.721
========================================
set-i-atoms
A 19 GUA H8
set-j-atoms
A 20 CYT H5
R= 3.185 NOE= 3.90 (- 0.10/+ 0.10) Delta= 0.614 E(NOE)= 37.734
========================================
set-i-atoms
A 19 GUA H1
set-j-atoms
A 20 CYT H41
R= 4.682 NOE= 4.35 (- 0.10/+ 0.10) Delta= -0.229 E(NOE)= 5.245
========================================
set-i-atoms
A 19 GUA H1
set-j-atoms
A 20 CYT H5
R= 5.722 NOE= 4.95 (- 0.10/+ 0.10) Delta= -0.672 E(NOE)= 45.190
========================================
set-i-atoms
A 20 CYT H3'
set-j-atoms
A 20 CYT H5''
R= 3.400 NOE= 3.08 (- 0.10/+ 0.10) Delta= -0.215 E(NOE)= 4.613
========================================
set-i-atoms
A 20 CYT H3'
set-j-atoms
A 20 CYT H5
R= 4.432 NOE= 4.77 (- 0.10/+ 0.10) Delta= 0.237 E(NOE)= 5.618
========================================
set-i-atoms
A 20 CYT H42
set-j-atoms
A 21 CYT H42
R= 2.710 NOE= 3.26 (- 0.10/+ 0.10) Delta= 0.454 E(NOE)= 20.609
========================================
set-i-atoms
A 20 CYT H6
set-j-atoms
A 21 CYT H5
R= 4.383 NOE= 4.00 (- 0.10/+ 0.10) Delta= -0.282 E(NOE)= 7.943
========================================
set-i-atoms
A 21 CYT H2'
set-j-atoms
A 21 CYT H6
R= 3.620 NOE= 4.00 (- 0.10/+ 0.10) Delta= 0.279 E(NOE)= 7.772
========================================
set-i-atoms
A 21 CYT H41
set-j-atoms
A 21 CYT H6
R= 4.333 NOE= 4.65 (- 0.10/+ 0.10) Delta= 0.217 E(NOE)= 4.710
========================================
set-i-atoms
A 21 CYT H42
set-j-atoms
A 21 CYT H5
R= 3.000 NOE= 3.71 (- 0.10/+ 0.10) Delta= 0.608 E(NOE)= 36.945
========================================
set-i-atoms
A 12 URI H4'
set-j-atoms
A 13 ADE H8
R= 2.790 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.210 E(NOE)= 4.396
========================================
set-i-atoms
A 12 URI H1'
set-j-atoms
A 13 ADE H8
R= 5.282 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.282 E(NOE)= 7.944
========================================
set-i-atoms
A 1 GUA O6
set-j-atoms
A 21 CYT H42
R= 3.724 NOE= 1.90 (- 0.10/+ 0.10) Delta= -1.724 E(NOE)= 297.350
========================================
set-i-atoms
A 1 GUA H1
set-j-atoms
A 21 CYT N3
R= 3.028 NOE= 1.94 (- 0.10/+ 0.10) Delta= -0.988 E(NOE)= 97.652
========================================
set-i-atoms
A 1 GUA H22
set-j-atoms
A 21 CYT O2
R= 2.550 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.550 E(NOE)= 30.274
========================================
set-i-atoms
A 2 GUA O6
set-j-atoms
A 20 CYT H42
R= 2.650 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.650 E(NOE)= 42.272
========================================
set-i-atoms
A 2 GUA H1
set-j-atoms
A 20 CYT N3
R= 3.201 NOE= 1.94 (- 0.10/+ 0.10) Delta= -1.161 E(NOE)= 134.774
========================================
set-i-atoms
A 2 GUA H22
set-j-atoms
A 20 CYT O2
R= 3.313 NOE= 1.90 (- 0.10/+ 0.10) Delta= -1.313 E(NOE)= 172.303
========================================
set-i-atoms
A 3 CYT H42
set-j-atoms
A 19 GUA O6
R= 3.269 NOE= 1.90 (- 0.10/+ 0.10) Delta= -1.269 E(NOE)= 161.034
========================================
set-i-atoms
A 3 CYT N3
set-j-atoms
A 19 GUA H1
R= 2.494 NOE= 1.94 (- 0.10/+ 0.10) Delta= -0.454 E(NOE)= 20.640
========================================
set-i-atoms
A 3 CYT O2
set-j-atoms
A 19 GUA H22
R= 2.669 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.669 E(NOE)= 44.810
========================================
set-i-atoms
A 4 ADE N1
set-j-atoms
A 18 URI H3
R= 2.198 NOE= 1.81 (- 0.10/+ 0.10) Delta= -0.288 E(NOE)= 8.275
NOEPRI: RMS diff. = 0.235, #(violat.> 0.2)= 108 of 928 NOEs
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000
========================================
set-i-atoms
A 7 GUA H8
set-j-atoms
A 8 CYT H6
R= 5.257 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.257 E(NOE)= 6.584
========================================
set-i-atoms
A 9 URI H1'
set-j-atoms
A 11 ADE H8
R= 4.272 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.272 E(NOE)= 7.404
========================================
set-i-atoms
A 11 ADE H8
set-j-atoms
A 12 URI H6
R= 5.280 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.280 E(NOE)= 7.859
========================================
set-i-atoms
A 12 URI H2'
set-j-atoms
A 13 ADE H1'
R= 5.307 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.307 E(NOE)= 9.442
========================================
set-i-atoms
A 12 URI H6
set-j-atoms
A 13 ADE H8
R= 5.367 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.367 E(NOE)= 13.490
NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 5 of 928 NOEs
Contact the webmaster for help, if required. Friday, July 5, 2024 8:22:15 AM GMT (wattos1)