Author: bugman
Date: Tue Jun 10 09:27:41 2014
New Revision: 23772
URL: http://svn.gna.org/viewcvs/relax?rev=23772&view=rev
Log:
Added the full optimisation results for the free rotor pseudo-ellipse frame
order model.
This is for the CaM test data using the new frame_order.py optimisation
script.
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos.pdb.gz
(with props)
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_fixed_piv.pdb.gz
(with props)
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_true.pdb.gz
(with props)
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.pdb.gz
(with props)
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_fixed_piv.pdb.gz
(with props)
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_true.pdb.gz
(with props)
Removed:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos.pdb
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.bz2
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.log.bz2
Removed:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos.pdb
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos.pdb?rev=23771&view=auto
==============================================================================
---
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos.pdb
(original)
+++
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos.pdb
(removed)
@@ -1,144 +0,0 @@
-REMARK 4 THIS FILE COMPLIES WITH FORMAT V. 3.1, 1-AUG-2007
-REMARK 40 CREATED BY RELAX (HTTP://NMR-RELAX.COM)
-HET A CA1000 1
-HET A CA1001 1
-HETNAM CA Unknown
-FORMUL 1000 CA CA1
-ATOM 1 N GLU A 82 37.384 3.736 20.141 1.00 0.00
N
-ATOM 2 N GLU A 83 35.026 2.166 20.535 1.00 0.00
N
-ATOM 3 H GLU A 83 35.776 1.672 20.142 1.00 0.00
H
-ATOM 4 N GLU A 84 35.106 2.114 23.301 1.00 0.00
N
-ATOM 5 H GLU A 84 35.935 1.974 22.798 1.00 0.00
H
-ATOM 6 N ILE A 85 34.729 4.809 23.862 1.00 0.00
N
-ATOM 7 H ILE A 85 35.346 4.577 23.138 1.00 0.00
H
-ATOM 8 N ARG A 86 32.224 5.204 22.648 1.00 0.00
N
-ATOM 9 H ARG A 86 32.901 4.718 22.132 1.00 0.00
H
-ATOM 10 N GLU A 87 30.615 3.270 24.014 1.00 0.00
N
-ATOM 11 H GLU A 87 31.437 2.899 23.627 1.00 0.00
H
-ATOM 12 N ALA A 88 30.954 4.306 26.572 1.00 0.00
N
-ATOM 13 H ALA A 88 31.761 4.182 26.030 1.00 0.00
H
-ATOM 14 N PHE A 89 29.793 6.775 26.099 1.00 0.00
N
-ATOM 15 H PHE A 89 30.400 6.419 25.417 1.00 0.00
H
-ATOM 16 N ARG A 90 27.164 5.962 25.641 1.00 0.00
N
-ATOM 17 H ARG A 90 27.888 5.417 25.268 1.00 0.00
H
-ATOM 18 N VAL A 91 26.617 4.971 28.124 1.00 0.00
N
-ATOM 19 H VAL A 91 27.509 4.882 27.727 1.00 0.00
H
-ATOM 20 N PHE A 92 26.458 7.241 29.723 1.00 0.00
N
-ATOM 21 H PHE A 92 27.099 7.218 28.981 1.00 0.00
H
-ATOM 22 N ASP A 93 24.326 8.451 28.567 1.00 0.00
N
-ATOM 23 H ASP A 93 24.946 7.868 28.080 1.00 0.00
H
-ATOM 24 N LYS A 94 21.616 8.169 29.864 1.00 0.00
N
-ATOM 25 H LYS A 94 22.046 8.930 30.308 1.00 0.00
H
-ATOM 26 N ASP A 95 18.894 8.292 29.154 1.00 0.00
N
-ATOM 27 H ASP A 95 19.421 9.118 29.184 1.00 0.00
H
-ATOM 28 N GLY A 96 19.065 7.544 26.567 1.00 0.00
N
-ATOM 29 H GLY A 96 19.811 7.700 27.182 1.00 0.00
H
-ATOM 30 N ASN A 97 18.947 9.369 24.566 1.00 0.00
N
-ATOM 31 H ASN A 97 19.167 9.578 25.498 1.00 0.00
H
-ATOM 32 N GLY A 98 20.864 10.143 22.834 1.00 0.00
N
-ATOM 33 H GLY A 98 20.967 9.467 23.537 1.00 0.00
H
-ATOM 34 N TYR A 99 22.340 12.297 23.416 1.00 0.00
N
-ATOM 35 H TYR A 99 21.610 11.919 23.949 1.00 0.00
H
-ATOM 36 N ILE A 100 24.337 13.992 25.844 1.00 0.00
N
-ATOM 37 H ILE A 100 25.020 14.324 25.227 1.00 0.00
H
-ATOM 38 N SER A 101 23.358 15.449 28.814 1.00 0.00
N
-ATOM 39 H SER A 101 22.939 14.621 29.131 1.00 0.00
H
-ATOM 40 N ALA A 102 24.017 18.394 30.841 1.00 0.00
N
-ATOM 41 H ALA A 102 23.459 19.052 30.375 1.00 0.00
H
-ATOM 42 N ALA A 103 23.375 18.023 33.558 1.00 0.00
N
-ATOM 43 H ALA A 103 22.681 18.420 32.991 1.00 0.00
H
-ATOM 44 N GLU A 104 23.306 15.282 33.528 1.00 0.00
N
-ATOM 45 H GLU A 104 23.010 15.798 32.749 1.00 0.00
H
-ATOM 46 N LEU A 105 25.946 14.784 33.220 1.00 0.00
N
-ATOM 47 H LEU A 105 25.523 15.538 32.756 1.00 0.00
H
-ATOM 48 N ARG A 106 26.843 15.567 35.677 1.00 0.00
N
-ATOM 49 H ARG A 106 26.123 16.062 35.230 1.00 0.00
H
-ATOM 50 N HIS A 107 25.835 13.540 37.230 1.00 0.00
N
-ATOM 51 H HIS A 107 25.335 13.862 36.445 1.00 0.00
H
-ATOM 52 N VAL A 108 27.295 11.245 36.368 1.00 0.00
N
-ATOM 53 H VAL A 108 26.891 11.766 35.640 1.00 0.00
H
-ATOM 54 N MET A 109 29.956 12.164 36.781 1.00 0.00
N
-ATOM 55 H MET A 109 29.371 12.753 36.260 1.00 0.00
H
-ATOM 56 N THR A 110 29.872 12.857 39.519 1.00 0.00
N
-ATOM 57 H THR A 110 29.113 13.117 38.956 1.00 0.00
H
-ATOM 58 N ASN A 111 29.298 10.366 40.803 1.00 0.00
N
-ATOM 59 H ASN A 111 28.748 10.571 40.017 1.00 0.00
H
-ATOM 60 N LEU A 112 31.381 8.950 39.756 1.00 0.00
N
-ATOM 61 H LEU A 112 30.901 9.638 39.248 1.00 0.00
H
-ATOM 62 N GLY A 113 33.385 9.759 41.274 1.00 0.00
N
-ATOM 63 H GLY A 113 32.440 10.005 41.338 1.00 0.00
H
-ATOM 64 N GLU A 114 34.258 12.264 40.935 1.00 0.00
N
-ATOM 65 H GLU A 114 33.697 11.739 40.326 1.00 0.00
H
-ATOM 66 N LYS A 115 33.468 15.409 41.973 1.00 0.00
N
-ATOM 67 H LYS A 115 34.331 15.518 42.427 1.00 0.00
H
-ATOM 68 N LEU A 116 31.773 17.945 40.717 1.00 0.00
N
-ATOM 69 H LEU A 116 31.158 17.273 40.356 1.00 0.00
H
-ATOM 70 N THR A 117 30.884 21.420 40.451 1.00 0.00
N
-ATOM 71 H THR A 117 31.778 21.785 40.284 1.00 0.00
H
-ATOM 72 N ASP A 118 27.844 23.183 39.501 1.00 0.00
N
-ATOM 73 H ASP A 118 27.430 23.365 40.372 1.00 0.00
H
-ATOM 74 N GLU A 119 28.728 25.278 37.957 1.00 0.00
N
-ATOM 75 H GLU A 119 28.777 25.321 38.936 1.00 0.00
H
-ATOM 76 N GLU A 120 31.350 24.561 37.288 1.00 0.00
N
-ATOM 77 H GLU A 120 31.057 24.424 38.213 1.00 0.00
H
-ATOM 78 N VAL A 121 30.792 22.402 35.664 1.00 0.00
N
-ATOM 79 H VAL A 121 30.247 22.561 36.464 1.00 0.00
H
-ATOM 80 N ASP A 122 29.442 23.733 33.738 1.00 0.00
N
-ATOM 81 H ASP A 122 29.316 23.962 34.682 1.00 0.00
H
-ATOM 82 N GLU A 123 31.531 25.092 32.582 1.00 0.00
N
-ATOM 83 H GLU A 123 31.519 25.025 33.560 1.00 0.00
H
-ATOM 84 N MET A 124 32.956 22.925 31.463 1.00 0.00
N
-ATOM 85 H MET A 124 32.659 22.809 32.393 1.00 0.00
H
-ATOM 86 N ILE A 125 30.968 21.956 29.753 1.00 0.00
N
-ATOM 87 H ILE A 125 30.721 22.178 30.673 1.00 0.00
H
-ATOM 88 N ARG A 126 30.437 24.225 28.135 1.00 0.00
N
-ATOM 89 H ARG A 126 30.420 24.388 29.101 1.00 0.00
H
-ATOM 90 N GLU A 127 32.970 24.450 27.004 1.00 0.00
N
-ATOM 91 H GLU A 127 32.892 24.212 27.951 1.00 0.00
H
-ATOM 92 N ALA A 128 33.262 21.984 25.697 1.00 0.00
N
-ATOM 93 H ALA A 128 32.913 21.972 26.613 1.00 0.00
H
-ATOM 94 N ASP A 129 30.931 22.017 24.311 1.00 0.00
N
-ATOM 95 H ASP A 129 31.072 22.473 25.167 1.00 0.00
H
-ATOM 96 N ILE A 130 30.338 22.842 21.191 1.00 0.00
N
-ATOM 97 H ILE A 130 30.204 21.883 21.035 1.00 0.00
H
-ATOM 98 N ASP A 131 28.405 23.754 19.449 1.00 0.00
N
-ATOM 99 H ASP A 131 28.324 22.888 19.899 1.00 0.00
H
-ATOM 100 N GLY A 132 27.023 25.360 21.011 1.00 0.00
N
-ATOM 101 H GLY A 132 27.846 24.870 21.219 1.00 0.00
H
-ATOM 102 N ASP A 133 24.748 24.423 22.162 1.00 0.00
N
-ATOM 103 H ASP A 133 25.442 23.848 21.777 1.00 0.00
H
-ATOM 104 N GLY A 134 24.395 23.649 24.689 1.00 0.00
N
-ATOM 105 H GLY A 134 25.253 23.788 24.234 1.00 0.00
H
-ATOM 106 N GLN A 135 24.753 21.127 25.565 1.00 0.00
N
-ATOM 107 H GLN A 135 24.904 21.460 24.655 1.00 0.00
H
-ATOM 108 N VAL A 136 26.540 17.931 25.449 1.00 0.00
N
-ATOM 109 H VAL A 136 26.161 17.484 26.236 1.00 0.00
H
-ATOM 110 N ASN A 137 27.444 16.227 22.559 1.00 0.00
N
-ATOM 111 H ASN A 137 27.943 16.991 22.206 1.00 0.00
H
-ATOM 112 N TYR A 138 27.974 13.076 20.783 1.00 0.00
N
-ATOM 113 H TYR A 138 27.085 12.895 20.412 1.00 0.00
H
-ATOM 114 N GLU A 139 30.126 13.534 18.919 1.00 0.00
N
-ATOM 115 H GLU A 139 29.231 13.691 18.557 1.00 0.00
H
-ATOM 116 N GLU A 140 31.303 15.872 20.013 1.00 0.00
N
-ATOM 117 H GLU A 140 30.328 15.870 19.908 1.00 0.00
H
-ATOM 118 N PHE A 141 31.948 14.881 22.533 1.00 0.00
N
-ATOM 119 H PHE A 141 31.084 14.642 22.138 1.00 0.00
H
-ATOM 120 N VAL A 142 33.901 12.972 21.896 1.00 0.00
N
-ATOM 121 H VAL A 142 33.096 12.986 21.336 1.00 0.00
H
-ATOM 122 N GLN A 143 35.975 14.634 20.848 1.00 0.00
N
-ATOM 123 H GLN A 143 35.094 14.797 20.448 1.00 0.00
H
-ATOM 124 N MET A 144 36.451 16.220 23.145 1.00 0.00
N
-ATOM 125 H MET A 144 35.518 16.068 22.886 1.00 0.00
H
-ATOM 126 N MET A 145 37.341 14.292 25.024 1.00 0.00
N
-ATOM 127 H MET A 145 36.577 14.057 24.457 1.00 0.00
H
-ATOM 128 N THR A 146 39.146 13.016 23.459 1.00 0.00
N
-ATOM 129 H THR A 146 38.329 13.455 23.139 1.00 0.00
H
-ATOM 130 N ALA A 147 40.778 15.005 22.693 1.00 0.00
N
-ATOM 131 H ALA A 147 40.320 14.967 23.560 1.00 0.00
H
-ATOM 132 N LYS A 148 43.164 15.731 20.666 1.00 0.00
N
-ATOM 133 H LYS A 148 42.456 15.652 19.992 1.00 0.00
H
-TER 134 LYS A 148
-HETATM 135 CA CA A1000 20.647 12.007 27.739 1.00 0.00
CA
-HETATM 136 CA CA A1001 26.625 20.373 21.587 1.00 0.00
CA
-MASTER 0 0 2 0 0 0 0 0 135 1 0 0
-END
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos.pdb.gz?rev=23772&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos.pdb.gz
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_fixed_piv.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_fixed_piv.pdb.gz?rev=23772&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_fixed_piv.pdb.gz
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_true.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_true.pdb.gz?rev=23772&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_true.pdb.gz
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.bz2
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.bz2?rev=23772&r1=23771&r2=23772&view=diff
==============================================================================
Binary files - no diff available.
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.log.bz2
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.log.bz2?rev=23772&r1=23771&r2=23772&view=diff
==============================================================================
Binary files - no diff available.
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.pdb.gz?rev=23772&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.pdb.gz
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_fixed_piv.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_fixed_piv.pdb.gz?rev=23772&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_fixed_piv.pdb.gz
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_true.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_true.pdb.gz?rev=23772&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_true.pdb.gz
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
r23772 - /branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/