NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
621831 |
5j7j   |
30062 | cing | 1-original | 2 | DYANA/DIANA | dipolar coupling |
# Restraints file 2: RDC_values.tbl
REMARK Molecular Alignment Simulation.
REMARK Simulation parameters.
DATA PALES_MODE DC
DATA TENSOR_MODE SVD (Order Matrix Method)
REMARK Order matrix.
DATA SAUPE_MATRIX S(zz) S(xx-yy) S(xy) S(xz) S(yz)
DATA SAUPE -1.5154e-04 2.3537e-03 1.9027e-04 5.3434e-04 -1.2265e-03
DATA IRREDUCIBLE_REP A0 A1R A1I A2R A2I
DATA IRREDUCIBLE -2.4024e-04 -6.9165e-04 -1.5876e-03 1.5233e-03 -2.4629e-04
DATA IRREDUCIBLE GENERAL_MAGNITUDE 3.2890e-03
REMARK Mapping of coordinates.
DATA MAPPING_COOR Szz_d(x) Szz_d(y) Syy_d(x) Syy_d(y) Sxx_d(x) Sxx_d(y)
DATA MAPPING 1.42824 0.61125 -0.12176 0.40571 -1.50565 0.80028
DATA MAPPING INV -1.14450 -0.61125 2.76481 -0.40571 0.68249 -0.80028
REMARK Eigensystem & Euler angles for clockwise rotation about z, y', z''.
DATA EIGENVALUES (Sxx_d,Syy_d,Szz_d) 5.4814e-04 1.4588e-03 -2.0069e-03
DATA EIGENVECTORS (x_coor y_coor z_coor)
DATA EIGENVECTORS X_AXIS -3.8804e-01 -5.7840e-01 7.1755e-01
DATA EIGENVECTORS Y_AXIS 9.1077e-01 -1.2140e-01 3.9467e-01
DATA EIGENVECTORS Z_AXIS -1.4117e-01 8.0667e-01 5.7390e-01
DATA Q_EULER_SOLUTIONS ALPHA BETA GAMMA
DATA Q_EULER_ANGLES 1 28.81 54.98 80.07
DATA Q_EULER_ANGLES 2 208.81 54.98 80.07
DATA Q_EULER_ANGLES 3 151.19 125.02 260.07
DATA Q_EULER_ANGLES 4 331.19 125.02 260.07
REMARK Euler angles (psi/theta/phi) for rotation about x, y, z.
DATA EULER_SOLUTIONS 2
DATA EULER_ANGLES 54.57 8.12 -66.92
DATA EULER_ANGLES 234.57 171.88 113.08
DATA Da -1.003470e-03
DATA Dr -3.035523e-04
DATA Aa -2.006941e-03
DATA Ar -6.071046e-04
DATA Da_HN -2.166011e+01
DATA Rhombicity 3.025025e-01
REMARK Dipolar couplings.
DATA N 74
DATA RMS 1.042
DATA Chi2 80.344
DATA CORR R 0.998
DATA Q SAUPE 0.037
DATA REGRESSION OFFSET -0.287 +/- 0.120 [Hz]
DATA REGRESSION SLOPE 0.994 +/- 0.006 [Hz]
DATA REGRESSION BAX SLOPE 0.996 +/- 0.005 [Hz]
VARS RESID_I RESNAME_I ATOMNAME_I RESID_J RESNAME_J ATOMNAME_J DI D_OBS D D_DIFF DD W
FORMAT %4d %4s %4s %4d %4s %4s %9.2f %9.3f %9.3f %9.3f %.2f %.2f
6 GLU N 6 GLU HN -21585.20 -28.7100 -27.1134 -1.5966 1.0000 1.00
7 GLU N 7 GLU HN -21585.20 -23.6000 -24.4957 0.8957 1.0000 1.00
10 ALA N 10 ALA HN -21585.20 15.4100 13.3132 2.0968 1.0000 1.00
12 PHE N 12 PHE HN -21585.20 -37.2900 -37.8306 0.5406 1.0000 1.00
14 GLU N 14 GLU HN -21585.20 -16.0500 -18.2705 2.2205 1.0000 1.00
15 ALA N 15 ALA HN -21585.20 -34.1300 -34.9153 0.7853 1.0000 1.00
16 PHE N 16 PHE HN -21585.20 -33.3300 -32.6487 -0.6813 1.0000 1.00
17 SER N 17 SER HN -21585.20 -15.4000 -16.3342 0.9342 1.0000 1.00
20 ASP N 20 ASP HN -21585.20 -14.9200 -15.3782 0.4582 1.0000 1.00
21 LYS N 21 LYS HN -21585.20 16.0500 16.2051 -0.1551 1.0000 1.00
22 ASP N 22 ASP HN -21585.20 3.0800 1.3459 1.7341 1.0000 1.00
23 GLY N 23 GLY HN -21585.20 25.4600 23.9736 1.4864 1.0000 1.00
24 ASP N 24 ASP HN -21585.20 2.3500 5.1419 -2.7919 1.0000 1.00
25 GLY N 25 GLY HN -21585.20 -12.3300 -11.7046 -0.6254 1.0000 1.00
26 THR N 26 THR HN -21585.20 -30.0000 -29.7355 -0.2645 1.0000 1.00
28 THR N 28 THR HN -21585.20 -5.7500 -5.2610 -0.4890 1.0000 1.00
29 THR N 29 THR HN -21585.20 22.5300 22.6036 -0.0736 1.0000 1.00
30 LYS N 30 LYS HN -21585.20 24.9700 24.1338 0.8362 1.0000 1.00
31 GLU N 31 GLU HN -21585.20 1.7100 1.5415 0.1685 1.0000 1.00
35 VAL N 35 VAL HN -21585.20 11.6700 11.3196 0.3504 1.0000 1.00
36 MET N 36 MET HN -21585.20 23.5900 22.8275 0.7625 1.0000 1.00
47 GLU N 47 GLU HN -21585.20 -34.6200 -33.8145 -0.8055 1.0000 1.00
52 ILE N 52 ILE HN -21585.20 -33.0100 -32.3386 -0.6714 1.0000 1.00
53 ASN N 53 ASN HN -21585.20 -18.5700 -18.6053 0.0353 1.0000 1.00
54 GLU N 54 GLU HN -21585.20 -23.8400 -25.0340 1.1940 1.0000 1.00
58 ASP N 58 ASP HN -21585.20 -0.3300 -1.1481 0.8181 1.0000 1.00
59 GLY N 59 GLY HN -21585.20 26.6000 26.7639 -0.1639 1.0000 1.00
64 ASP N 64 ASP HN -21585.20 -10.6300 -11.3273 0.6973 1.0000 1.00
65 PHE N 65 PHE HN -21585.20 20.1100 21.2773 -1.1673 1.0000 1.00
67 GLU N 67 GLU HN -21585.20 4.0600 3.1577 0.9023 1.0000 1.00
68 PHE N 68 PHE HN -21585.20 23.0200 22.2098 0.8102 1.0000 1.00
72 MET N 72 MET HN -21585.20 26.8400 24.8004 2.0396 1.0000 1.00
74 ARG N 74 ARG HN -21585.20 11.1900 12.3657 -1.1757 1.0000 1.00
82 GLU N 82 GLU HN -21585.20 -3.0000 -4.6462 1.6462 1.0000 1.00
86 ARG N 86 ARG HN -21585.20 6.2500 5.2282 1.0218 1.0000 1.00
88 ALA N 88 ALA HN -21585.20 -11.4300 -12.1488 0.7188 1.0000 1.00
91 VAL N 91 VAL HN -21585.20 -24.4900 -25.6826 1.1926 1.0000 1.00
92 PHE N 92 PHE HN -21585.20 3.2800 2.5120 0.7680 1.0000 1.00
93 ASP N 93 ASP HN -21585.20 11.5200 12.5716 -1.0516 1.0000 1.00
95 ASP N 95 ASP HN -21585.20 -4.1300 -5.0343 0.9043 1.0000 1.00
96 GLY N 96 GLY HN -21585.20 -2.2700 -2.9037 0.6337 1.0000 1.00
97 ASN N 97 ASN HN -21585.20 -3.6200 -2.4749 -1.1451 1.0000 1.00
98 GLY N 98 GLY HN -21585.20 2.9300 4.1270 -1.1970 1.0000 1.00
99 TYR N 99 TYR HN -21585.20 -37.9500 -38.4287 0.4787 1.0000 1.00
101 SER N 101 SER HN -21585.20 -6.9700 -5.9620 -1.0080 1.0000 1.00
102 ALA N 102 ALA HN -21585.20 19.2100 17.8026 1.4074 1.0000 1.00
103 ALA N 103 ALA HN -21585.20 -26.1900 -27.5166 1.3266 1.0000 1.00
104 GLU N 104 GLU HN -21585.20 4.8700 5.7862 -0.9162 1.0000 1.00
105 LEU N 105 LEU HN -21585.20 21.2500 19.8790 1.3710 1.0000 1.00
106 ARG N 106 ARG HN -21585.20 12.0000 10.8830 1.1170 1.0000 1.00
109 MET N 109 MET HN -21585.20 21.3300 20.9350 0.3950 1.0000 1.00
110 THR N 110 THR HN -21585.20 10.0600 8.9080 1.1520 1.0000 1.00
111 ASN N 111 ASN HN -21585.20 2.7600 4.4998 -1.7398 1.0000 1.00
118 ASP N 118 ASP HN -21585.20 -11.1900 -10.9190 -0.2710 1.0000 1.00
119 GLU N 119 GLU HN -21585.20 -3.7200 -2.4938 -1.2262 1.0000 1.00
120 GLU N 120 GLU HN -21585.20 -23.3500 -22.9386 -0.4114 1.0000 1.00
121 VAL N 121 VAL HN -21585.20 -14.9100 -16.3279 1.4179 1.0000 1.00
124 MET N 124 MET HN -21585.20 -1.3700 -1.2171 -0.1529 1.0000 1.00
125 ILE N 125 ILE HN -21585.20 10.4100 10.1740 0.2360 1.0000 1.00
127 GLU N 127 GLU HN -21585.20 -15.0000 -14.7796 -0.2204 1.0000 1.00
130 ILE N 130 ILE HN -21585.20 19.7800 18.6999 1.0801 1.0000 1.00
131 ASP N 131 ASP HN -21585.20 5.9100 6.7258 -0.8158 1.0000 1.00
133 ASP N 133 ASP HN -21585.20 19.8700 19.4550 0.4150 1.0000 1.00
134 GLY N 134 GLY HN -21585.20 -33.8100 -34.9068 1.0968 1.0000 1.00
135 GLN N 135 GLN HN -21585.20 -17.4400 -17.3087 -0.1313 1.0000 1.00
136 VAL N 136 VAL HN -21585.20 -30.6600 -30.3824 -0.2776 1.0000 1.00
137 ASN N 137 ASN HN -21585.20 -15.3300 -14.3338 -0.9962 1.0000 1.00
138 TYR N 138 TYR HN -21585.20 -5.4400 -5.9662 0.5262 1.0000 1.00
140 GLU N 140 GLU HN -21585.20 -15.8200 -17.0549 1.2349 1.0000 1.00
141 PHE N 141 PHE HN -21585.20 -10.7900 -11.4118 0.6218 1.0000 1.00
142 VAL N 142 VAL HN -21585.20 -1.8600 -2.5352 0.6752 1.0000 1.00
145 MET N 145 MET HN -21585.20 -2.0300 -3.4719 1.4419 1.0000 1.00
146 THR N 146 THR HN -21585.20 17.6700 18.0620 -0.3920 1.0000 1.00
147 ALA N 147 ALA HN -21585.20 -3.5600 -3.2712 -0.2888 1.0000 1.00
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