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 |
|
|
12453 |
1szy   |
cing | 1-original | 10 | comment |
Energy: bond 5.90512, angle 78.8593, dihedral 0,
improper 10.7274, NOE 50.8731, c-dihedral 0.340015,
planar 8.35049, VdW 140.529, total 295.585
RMSD: bond 1.919015E-03, angle 0.635438, dihedral 0,
improper 0.308381, NOE 2.341371E-02, c-dihedral 8.29046E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 2, c-dihedral 0
Handedness -1, enantiomer discrimination 21177.8:11441.4
X-PLOR>
Energy: bond 12.8321, angle 150.851, dihedral 0,
improper 14.3855, NOE 91.1044, c-dihedral 9.96906,
planar 10.2854, VdW 180.643, total 470.07
RMSD: bond 2.790835E-03, angle 0.831394, dihedral 0,
improper 0.362285, NOE 3.133255E-02, c-dihedral 0.448907
Violations: bond 0, angle 5, dihedral 0,
improper 0, NOE 7, c-dihedral 0
Handedness -1, enantiomer discrimination 31528.4:5963.22
X-PLOR>
Energy: bond 4.75237, angle 78.1279, dihedral 0,
improper 10.529, NOE 31.1738, c-dihedral 0.650518,
planar 7.79061, VdW 122.387, total 255.411
RMSD: bond 1.68525E-03, angle 0.621372, dihedral 0,
improper 0.304682, NOE 1.832825E-02, c-dihedral 0.114672
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
Handedness 1, enantiomer discrimination 11615.4:29287.6
X-PLOR>
Energy: bond 16.2144, angle 139.035, dihedral 0,
improper 16.912, NOE 221.524, c-dihedral 8.79085,
planar 9.86272, VdW 173.114, total 585.453
RMSD: bond 3.168553E-03, angle 0.804985, dihedral 0,
improper 0.407163, NOE 4.885803E-02, c-dihedral 0.421546
Violations: bond 0, angle 3, dihedral 0,
improper 0, NOE 5, c-dihedral 0
Handedness -1, enantiomer discrimination 24118.3:5296.4
X-PLOR>
Energy: bond 5.04972, angle 81.789, dihedral 0,
improper 10.3322, NOE 30.145, c-dihedral 0.12704,
planar 9.21155, VdW 124.689, total 261.344
RMSD: bond 1.741615E-03, angle 0.639569, dihedral 0,
improper 0.304484, NOE 1.802327E-02, c-dihedral 5.067567E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
Handedness -1, enantiomer discrimination 23846.3:6076.52
X-PLOR>
Energy: bond 6.15639, angle 78.8947, dihedral 0,
improper 9.90625, NOE 59.2593, c-dihedral 0.448364,
planar 9.33985, VdW 125.16, total 289.165
RMSD: bond 1.935025E-03, angle 0.6329, dihedral 0,
improper 0.299906, NOE 2.526994E-02, c-dihedral 9.520172E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 3, c-dihedral 0
Handedness -1, enantiomer discrimination 25345.4:8051.48
X-PLOR>
Energy: bond 86.898, angle 340.25, dihedral 0,
improper 27.6642, NOE 155.902, c-dihedral 26.6771,
planar 10.2821, VdW 702.715, total 1350.39
RMSD: bond 7.415511E-03, angle 1.16729, dihedral 0,
improper 0.531386, NOE 4.098759E-02, c-dihedral 0.734343
Violations: bond 5, angle 13, dihedral 0,
improper 0, NOE 5, c-dihedral 2
Handedness -1, enantiomer discrimination 32518.6:5894.71
X-PLOR>
Energy: bond 4.77988, angle 75.1605, dihedral 0,
improper 10.0879, NOE 28.7483, c-dihedral 0.113657,
planar 8.82426, VdW 121.194, total 248.908
RMSD: bond 1.671527E-03, angle 0.609677, dihedral 0,
improper 0.29928, NOE 1.76008E-02, c-dihedral 4.793214E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
Handedness -1, enantiomer discrimination 26821.2:5609.61
X-PLOR>
Energy: bond 15.3974, angle 154.177, dihedral 0,
improper 16.6241, NOE 138.875, c-dihedral 16.2327,
planar 9.36799, VdW 184.418, total 535.091
RMSD: bond 3.205729E-03, angle 0.832072, dihedral 0,
improper 0.416525, NOE 3.868456E-02, c-dihedral 0.572828
Violations: bond 0, angle 5, dihedral 0,
improper 0, NOE 6, c-dihedral 0
Handedness 1, enantiomer discrimination 8522:26662.2
X-PLOR>
Energy: bond 13.6538, angle 151.875, dihedral 0,
improper 14.6787, NOE 133.044, c-dihedral 4.30209,
planar 9.2648, VdW 220.089, total 546.907
RMSD: bond 2.893107E-03, angle 0.840282, dihedral 0,
improper 0.382529, NOE 3.78638E-02, c-dihedral 0.294896
Violations: bond 0, angle 5, dihedral 0,
improper 0, NOE 7, c-dihedral 0
Handedness -1, enantiomer discrimination 31289.9:5766.53
X-PLOR>
Energy: bond 5.12775, angle 76.2701, dihedral 0,
improper 10.5905, NOE 31.4411, c-dihedral 0.489987,
planar 7.63491, VdW 124.358, total 255.912
RMSD: bond 1.772877E-03, angle 0.617485, dihedral 0,
improper 0.310133, NOE 1.840667E-02, c-dihedral 9.95226E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
Handedness -1, enantiomer discrimination 24808.5:5975.32
X-PLOR>
Energy: bond 5.9437, angle 78.4555, dihedral 0,
improper 10.303, NOE 50.892, c-dihedral 0.388776,
planar 9.63777, VdW 139.613, total 295.234
RMSD: bond 1.924919E-03, angle 0.633099, dihedral 0,
improper 0.294884, NOE 2.341805E-02, c-dihedral 8.86501E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 2, c-dihedral 0
Handedness -1, enantiomer discrimination 29575.2:5949.65
X-PLOR>
Energy: bond 13.7255, angle 142.944, dihedral 0,
improper 13.9402, NOE 149.468, c-dihedral 4.00317,
planar 8.9372, VdW 176.472, total 509.49
RMSD: bond 2.887286E-03, angle 0.820241, dihedral 0,
improper 0.363015, NOE 4.013285E-02, c-dihedral 0.284467
Violations: bond 0, angle 6, dihedral 0,
improper 0, NOE 10, c-dihedral 0
Handedness -1, enantiomer discrimination 27231.3:7674.96
X-PLOR>
Energy: bond 6.29757, angle 82.0422, dihedral 0,
improper 10.1442, NOE 64.0165, c-dihedral 1.01445,
planar 11.0051, VdW 123.987, total 298.507
RMSD: bond 1.982593E-03, angle 0.642821, dihedral 0,
improper 0.302042, NOE 2.626466E-02, c-dihedral 0.143201
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 3, c-dihedral 0
Handedness 1, enantiomer discrimination 8653.55:23129.6
X-PLOR>
Energy: bond 6.83591, angle 103.384, dihedral 0,
improper 17.8236, NOE 67.0964, c-dihedral 2.34858,
planar 10.3814, VdW 155.814, total 363.684
RMSD: bond 2.054421E-03, angle 0.70923, dihedral 0,
improper 0.448378, NOE 2.688906E-02, c-dihedral 0.217887
Violations: bond 0, angle 2, dihedral 0,
improper 0, NOE 3, c-dihedral 0
Handedness -1, enantiomer discrimination 33011.4:8050.22
X-PLOR>
Energy: bond 13.7119, angle 116.256, dihedral 0,
improper 15.0779, NOE 120.966, c-dihedral 5.80054,
planar 8.9191, VdW 177.561, total 458.293
RMSD: bond 2.854683E-03, angle 0.740652, dihedral 0,
improper 0.395744, NOE 3.610423E-02, c-dihedral 0.342424
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 5, c-dihedral 0
Handedness -1, enantiomer discrimination 29732.4:8804.64
X-PLOR>
Energy: bond 5.00497, angle 77.3692, dihedral 0,
improper 11.4953, NOE 33.1543, c-dihedral 0.138008,
planar 8.78684, VdW 128.215, total 264.164
RMSD: bond 1.745134E-03, angle 0.623485, dihedral 0,
improper 0.336235, NOE 1.890149E-02, c-dihedral 5.281796E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
Handedness 1, enantiomer discrimination 6252.63:32002.7
X-PLOR>
Energy: bond 4.46327, angle 74.0568, dihedral 0,
improper 11.3776, NOE 29.7519, c-dihedral 0.318286,
planar 9.74649, VdW 122.672, total 252.387
RMSD: bond 1.638185E-03, angle 0.610755, dihedral 0,
improper 0.328203, NOE 1.790537E-02, c-dihedral 8.021177E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
Handedness -1, enantiomer discrimination 24711.3:6059.8
X-PLOR>
Energy: bond 5.26995, angle 88.9759, dihedral 0,
improper 10.9464, NOE 32.1239, c-dihedral 0.550161,
planar 8.28057, VdW 132.16, total 278.307
RMSD: bond 1.799612E-03, angle 0.667412, dihedral 0,
improper 0.322085, NOE 1.860545E-02, c-dihedral 0.105457
Violations: bond 0, angle 1, dihedral 0,
improper 0, NOE 0, c-dihedral 0
Handedness -1, enantiomer discrimination 26990.8:7844.89
X-PLOR>
Energy: bond 5.40724, angle 84.3604, dihedral 0,
improper 10.2789, NOE 31.8027, c-dihedral 0.173655,
planar 9.33801, VdW 123.567, total 264.927
RMSD: bond 1.789621E-03, angle 0.64195, dihedral 0,
improper 0.29987, NOE 1.851218E-02, c-dihedral 5.924798E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
Handedness -1, enantiomer discrimination 29517.3:6564.07
X-PLOR>
Energy: bond 6.53166, angle 84.7209, dihedral 0,
improper 15.532, NOE 51.1307, c-dihedral 1.31549,
planar 8.80964, VdW 137.403, total 305.443
RMSD: bond 1.999104E-03, angle 0.660653, dihedral 0,
improper 0.410605, NOE 2.347291E-02, c-dihedral 0.16307
Violations: bond 0, angle 1, dihedral 0,
improper 0, NOE 1, c-dihedral 0
Handedness -1, enantiomer discrimination 30704:6183.34
X-PLOR>
Energy: bond 5.49573, angle 85.7651, dihedral 0,
improper 9.76151, NOE 31.3762, c-dihedral 0.823867,
planar 8.10678, VdW 121.804, total 263.133
RMSD: bond 1.814732E-03, angle 0.646841, dihedral 0,
improper 0.288219, NOE 1.838765E-02, c-dihedral 0.12905
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
Handedness -1, enantiomer discrimination 28113.1:10998.6
X-PLOR>
Energy: bond 5.58225, angle 77.1977, dihedral 0,
improper 10.6323, NOE 30.1826, c-dihedral 0.232036,
planar 8.67506, VdW 122.962, total 255.464
RMSD: bond 1.809896E-03, angle 0.615385, dihedral 0,
improper 0.313497, NOE 1.803451E-02, c-dihedral 6.848684E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
Handedness -1, enantiomer discrimination 25198.4:7956.69
X-PLOR>
Energy: bond 5.13891, angle 85.1997, dihedral 0,
improper 10.6193, NOE 30.3197, c-dihedral 0.2347,
planar 9.40499, VdW 124.617, total 265.535
RMSD: bond 1.749242E-03, angle 0.647939, dihedral 0,
improper 0.314735, NOE 1.807543E-02, c-dihedral 6.887884E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
Handedness 1, enantiomer discrimination 10244.4:49810.6
X-PLOR>
Energy: bond 4.65062, angle 73.7207, dihedral 0,
improper 12.3936, NOE 37.0746, c-dihedral 1.11686,
planar 9.45004, VdW 126.55, total 264.957
RMSD: bond 1.68665E-03, angle 0.616676, dihedral 0,
improper 0.362439, NOE 1.998777E-02, c-dihedral 0.150255
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 1, c-dihedral 0
Handedness -1, enantiomer discrimination 28125.2:5885.38
X-PLOR>
Energy: bond 8.14897, angle 94.4384, dihedral 0,
improper 14.1336, NOE 62.0362, c-dihedral 1.87612,
planar 9.55377, VdW 145.476, total 335.663
RMSD: bond 2.31537E-03, angle 0.672277, dihedral 0,
improper 0.386857, NOE 2.585523E-02, c-dihedral 0.194742
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 2, c-dihedral 0
Handedness -1, enantiomer discrimination 23128.5:6021.17
X-PLOR>
Energy: bond 4.64367, angle 78.113, dihedral 0,
improper 10.4032, NOE 27.9669, c-dihedral 0.296144,
planar 8.1771, VdW 124.128, total 253.728
RMSD: bond 1.663E-03, angle 0.622537, dihedral 0,
improper 0.307507, NOE 1.735993E-02, c-dihedral 7.73715E-02
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 0, c-dihedral 0
Handedness 1, enantiomer discrimination 8178.76:29096.5
X-PLOR>
Energy: bond 6.14007, angle 81.9247, dihedral 0,
improper 13.7242, NOE 51.7972, c-dihedral 1.54088,
planar 9.88652, VdW 128.557, total 293.57
RMSD: bond 1.945851E-03, angle 0.635274, dihedral 0,
improper 0.391619, NOE 2.36254E-02, c-dihedral 0.176487
Violations: bond 0, angle 0, dihedral 0,
improper 0, NOE 1, c-dihedral 0
Handedness -1, enantiomer discrimination 25525.8:6195.14
X-PLOR>
Energy: bond 470.913, angle 842.622, dihedral 0,
improper 772.189, NOE 3550.62, c-dihedral 206.649,
planar 348.621, VdW 3649.15, total 9840.77
RMSD: bond 2.056123E-02, angle 2.75644, dihedral 0,
improper 3.83389, NOE 0.195604, c-dihedral 2.04383
Violations: bond 26, angle 39, dihedral 0,
improper 43, NOE 119, c-dihedral 6
Handedness -1, enantiomer discrimination 28050.9:9033.63
X-PLOR>
Energy: bond 12.4425, angle 122.021, dihedral 0,
improper 20.0433, NOE 90.2992, c-dihedral 9.43853,
planar 8.7171, VdW 147.654, total 410.616
RMSD: bond 2.709058E-03, angle 0.760379, dihedral 0,
improper 0.490084, NOE 3.119378E-02, c-dihedral 0.436799
Violations: bond 0, angle 1, dihedral 0,
improper 0, NOE 4, c-dihedral 0
Handedness -1, enantiomer discrimination 40420.8:9090.39
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