Author: bugman
Date: Wed Feb 18 14:16:29 2009
New Revision: 8825
URL: http://svn.gna.org/viewcvs/relax?rev=8825&view=rev
Log:
Added the Pales output for the randomised RDCs.
Added:
1.3/test_suite/shared_data/align_data/CaM/pales_rand.out
Added: 1.3/test_suite/shared_data/align_data/CaM/pales_rand.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/pales_rand.out?rev=8825&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/pales_rand.out (added)
+++ 1.3/test_suite/shared_data/align_data/CaM/pales_rand.out Wed Feb 18
14:16:29 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 -9.8124e-05 -5.2533e-04 -3.4446e-04 3.7369e-04 -1.8949e-04
+
+DATA IRREDUCIBLE_REP A0 A1R A1I A2R A2I
+DATA IRREDUCIBLE -1.5556e-04 -4.8371e-04 -2.4528e-04 -3.4000e-04
4.4588e-04
+DATA IRREDUCIBLE GENERAL_MAGNITUDE 1.1141e-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 1.93216 -0.45334 0.19464 -0.60307 0.76856 0.77189
+DATA MAPPING INV -0.89210 0.45334 -2.39278 0.60307 -1.48268 -0.77189
+
+
+REMARK Eigensystem & Euler angles for clockwise rotation about z, y', z''.
+
+DATA EIGENVALUES (Sxx_d,Syy_d,Szz_d) -8.5654e-05 -5.6125e-04 6.4691e-04
+DATA EIGENVECTORS (x_coor y_coor z_coor)
+DATA EIGENVECTORS X_AXIS 3.4247e-01 6.2946e-01 6.9749e-01
+DATA EIGENVECTORS Y_AXIS 8.0071e-01 1.9283e-01 -5.6717e-01
+DATA EIGENVECTORS Z_AXIS -4.9151e-01 7.5273e-01 -4.3797e-01
+
+DATA Q_EULER_SOLUTIONS ALPHA BETA GAMMA
+DATA Q_EULER_ANGLES 1 320.88 115.97 56.86
+DATA Q_EULER_ANGLES 2 140.88 115.97 56.86
+DATA Q_EULER_ANGLES 3 219.12 64.03 236.86
+DATA Q_EULER_ANGLES 4 39.12 64.03 236.86
+
+
+REMARK Euler angles (psi/theta/phi) for rotation about x, y, z.
+
+DATA EULER_SOLUTIONS 2
+DATA EULER_ANGLES -59.81 150.56 66.84
+DATA EULER_ANGLES 120.19 29.44 246.84
+
+DATA Da 3.234540e-04
+DATA Dr 1.585335e-04
+
+
+DATA Aa 6.469080e-04
+DATA Ar 3.170671e-04
+
+
+DATA Da_HN 6.981819e+00
+DATA Rhombicity 4.901270e-01
+
+
+REMARK Dipolar couplings.
+
+DATA N 29
+DATA RMS 0.904
+DATA Chi2 23.709
+DATA CORR R 0.989
+DATA Q SAUPE 0.079
+DATA REGRESSION OFFSET 0.073 +/- 0.178 [Hz]
+DATA REGRESSION SLOPE 0.977 +/- 0.028 [Hz]
+DATA REGRESSION BAX SLOPE 0.988 +/- 0.020 [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 3.5000 4.8165 -1.3165
0.0000 1.00
+ 84 GLU N 84 GLU H -25863.12 15.0590 13.3950 1.6640
0.0000 1.00
+ 85 ILE N 85 ILE H -25831.29 6.6010 7.3066 -0.7056
0.0000 1.00
+ 111 ASN N 111 ASN H -25755.68 -3.4270 -3.4692 0.0422
0.0000 1.00
+ 112 LEU N 112 LEU H -25849.91 -3.1020 -2.7125 -0.3895
0.0000 1.00
+ 113 GLY N 113 GLY H -25944.35 9.9420 10.7521 -0.8101
0.0000 1.00
+ 114 GLU N 114 GLU H -25868.62 -8.9190 -9.0739 0.1549
0.0000 1.00
+ 115 LYS N 115 LYS H -25823.01 2.3710 2.0000 0.3710
0.0000 1.00
+ 116 LEU N 116 LEU H -25892.65 -6.3760 -5.7224 -0.6536
0.0000 1.00
+ 117 THR N 117 THR H -25899.32 13.9600 13.6219 0.3381
0.0000 1.00
+ 118 ASP N 118 ASP H -25860.63 3.6830 3.1322 0.5508
0.0000 1.00
+ 119 GLU N 119 GLU H -25843.36 -5.2700 -3.9984 -1.2716
0.0000 1.00
+ 120 GLU N 120 GLU H -25882.60 4.6530 5.2034 -0.5504
0.0000 1.00
+ 121 VAL N 121 VAL H -25829.78 7.5050 6.8236 0.6814
0.0000 1.00
+ 122 ASP N 122 ASP H -25902.83 -4.6510 -4.1385 -0.5125
0.0000 1.00
+ 123 GLU N 123 GLU H -25859.47 -1.7250 -1.4858 -0.2392
0.0000 1.00
+ 124 MET N 124 MET H -25558.16 5.5230 4.9354 0.5876
0.0000 1.00
+ 126 ARG N 126 ARG H -25866.54 -2.5260 -4.8968 2.3708
0.0000 1.00
+ 127 GLU N 127 GLU H -25909.42 1.6060 1.7499 -0.1439
0.0000 1.00
+ 128 ALA N 128 ALA H -25878.56 2.9820 4.7898 -1.8078
0.0000 1.00
+ 130 ILE N 130 ILE H -25825.03 -11.1080 -11.2155 0.1075
0.0000 1.00
+ 131 ASP N 131 ASP H -25884.36 -1.1380 -1.3295 0.1915
0.0000 1.00
+ 132 GLY N 132 GLY H -25879.72 4.5260 3.1646 1.3614
0.0000 1.00
+ 143 GLN N 143 GLN H -25766.87 4.3900 3.7657 0.6243
0.0000 1.00
+ 144 MET N 144 MET H -25890.42 5.6180 6.7512 -1.1332
0.0000 1.00
+ 145 MET N 145 MET H -25879.11 -2.9380 -2.4434 -0.4946
0.0000 1.00
+ 146 THR N 146 THR H -25829.00 1.7740 2.6130 -0.8390
0.0000 1.00
+ 147 ALA N 147 ALA H -25826.67 7.9810 7.8172 0.1638
0.0000 1.00
+ 148 LYS N 148 LYS H -25838.79 -2.7760 -3.3947 0.6187
0.0000 1.00
r8825 - /1.3/test_suite/shared_data/align_data/CaM/pales_rand.out