Author: bugman
Date: Tue Feb 17 11:22:03 2009
New Revision: 8812
URL: http://svn.gna.org/viewcvs/relax?rev=8812&view=rev
Log:
Added the Pales output file.
Added:
1.3/test_suite/shared_data/align_data/CaM/pales.out
Added: 1.3/test_suite/shared_data/align_data/CaM/pales.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/pales.out?rev=8812&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/pales.out (added)
+++ 1.3/test_suite/shared_data/align_data/CaM/pales.out Tue Feb 17 11:22:03
2009
@@ -1,0 +1,102 @@
+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 -1.2856e-04 -5.6870e-04 -3.1704e-04 3.5099e-04 -1.7937e-04
+
+DATA IRREDUCIBLE_REP A0 A1R A1I A2R A2I
+DATA IRREDUCIBLE -2.0380e-04 -4.5433e-04 -2.3218e-04 -3.6807e-04
4.1038e-04
+DATA IRREDUCIBLE GENERAL_MAGNITUDE 1.0816e-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 1.92300 -0.41476 0.16183 -0.63378 0.69744 0.77231
+DATA MAPPING INV -0.95222 0.41476 -2.36964 0.63378 -1.55288 -0.77231
+
+
+REMARK Eigensystem & Euler angles for clockwise rotation about z, y', z''.
+
+DATA EIGENVALUES (Sxx_d,Syy_d,Szz_d) -7.8234e-05 -5.4786e-04 6.2609e-04
+DATA EIGENVECTORS (x_coor y_coor z_coor)
+DATA EIGENVECTORS X_AXIS 4.0275e-01 5.9235e-01 6.9779e-01
+DATA EIGENVECTORS Y_AXIS 7.8960e-01 1.6075e-01 -5.9220e-01
+DATA EIGENVECTORS Z_AXIS -4.6296e-01 7.8948e-01 -4.0297e-01
+
+DATA Q_EULER_SOLUTIONS ALPHA BETA GAMMA
+DATA Q_EULER_ANGLES 1 319.68 113.76 59.61
+DATA Q_EULER_ANGLES 2 139.68 113.76 59.61
+DATA Q_EULER_ANGLES 3 220.32 66.24 239.61
+DATA Q_EULER_ANGLES 4 40.32 66.24 239.61
+
+
+REMARK Euler angles (psi/theta/phi) for rotation about x, y, z.
+
+DATA EULER_SOLUTIONS 2
+DATA EULER_ANGLES -62.96 152.42 62.98
+DATA EULER_ANGLES 117.04 27.58 242.98
+
+DATA Da 3.130461e-04
+DATA Dr 1.565414e-04
+
+
+DATA Aa 6.260921e-04
+DATA Ar 3.130828e-04
+
+
+DATA Da_HN 6.757162e+00
+DATA Rhombicity 5.000587e-01
+
+
+REMARK Dipolar couplings.
+
+DATA N 29
+DATA RMS 0.012
+DATA Chi2 0.004
+DATA CORR R 1.000
+DATA Q SAUPE 0.001
+DATA REGRESSION OFFSET 0.001 +/- 0.002 [Hz]
+DATA REGRESSION SLOPE 1.000 +/- 0.000 [Hz]
+DATA REGRESSION BAX SLOPE 1.000 +/- 0.000 [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
+
+ 83 GLU N 83 GLU H -25836.01 5.5960 5.5897 0.0063
0.0000 1.00
+ 84 GLU N 84 GLU H -25863.12 13.3140 13.3132 0.0008
0.0000 1.00
+ 85 ILE N 85 ILE H -25831.29 7.0380 7.0329 0.0051
0.0000 1.00
+ 111 ASN N 111 ASN H -25755.68 -3.3930 -3.3770 -0.0160
0.0000 1.00
+ 112 LEU N 112 LEU H -25849.91 -2.0910 -2.0910 0.0000
0.0000 1.00
+ 113 GLY N 113 GLY H -25944.35 11.4430 11.4750 -0.0320
0.0000 1.00
+ 114 GLU N 114 GLU H -25868.62 -9.0640 -9.0658 0.0018
0.0000 1.00
+ 115 LYS N 115 LYS H -25823.01 2.3370 2.3302 0.0068
0.0000 1.00
+ 116 LEU N 116 LEU H -25892.65 -5.8140 -5.8238 0.0098
0.0000 1.00
+ 117 THR N 117 THR H -25899.32 13.1020 13.1161 -0.0141
0.0000 1.00
+ 118 ASP N 118 ASP H -25860.63 2.5280 2.5341 -0.0061
0.0000 1.00
+ 119 GLU N 119 GLU H -25843.36 -4.7050 -4.6948 -0.0102
0.0000 1.00
+ 120 GLU N 120 GLU H -25882.60 4.0800 4.0889 -0.0089
0.0000 1.00
+ 121 VAL N 121 VAL H -25829.78 6.2800 6.2767 0.0033
0.0000 1.00
+ 122 ASP N 122 ASP H -25902.83 -4.6920 -4.6920 0.0000
0.0000 1.00
+ 123 GLU N 123 GLU H -25859.47 -2.3420 -2.3350 -0.0070
0.0000 1.00
+ 124 MET N 124 MET H -25558.16 3.8960 3.8559 0.0401
0.0000 1.00
+ 126 ARG N 126 ARG H -25866.54 -5.5140 -5.5080 -0.0060
0.0000 1.00
+ 127 GLU N 127 GLU H -25909.42 0.7220 0.7293 -0.0073
0.0000 1.00
+ 128 ALA N 128 ALA H -25878.56 3.8150 3.8236 -0.0086
0.0000 1.00
+ 130 ILE N 130 ILE H -25825.03 -10.8840 -10.8696 -0.0144
0.0000 1.00
+ 131 ASP N 131 ASP H -25884.36 -1.6620 -1.6637 0.0017
0.0000 1.00
+ 132 GLY N 132 GLY H -25879.72 4.2990 4.2985 0.0005
0.0000 1.00
+ 143 GLN N 143 GLN H -25766.87 4.4700 4.4494 0.0206
0.0000 1.00
+ 144 MET N 144 MET H -25890.42 6.9970 7.0001 -0.0031
0.0000 1.00
+ 145 MET N 145 MET H -25879.11 -2.2790 -2.2821 0.0031
0.0000 1.00
+ 146 THR N 146 THR H -25829.00 3.6430 3.6349 0.0081
0.0000 1.00
+ 147 ALA N 147 ALA H -25826.67 6.8390 6.8351 0.0039
0.0000 1.00
+ 148 LYS N 148 LYS H -25838.79 -3.1960 -3.1933 -0.0027
0.0000 1.00
r8812 - /1.3/test_suite/shared_data/align_data/CaM/pales.out