Author: bugman
Date: Mon Jun 16 09:02:19 2014
New Revision: 23969
URL: http://svn.gna.org/viewcvs/relax?rev=23969&view=rev
Log:
Added the full optimisation results for the torsionless isotropic cone 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/iso_cone_torsionless/ave_pos.pdb.gz
(with props)
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/ave_pos_fixed_piv.pdb.gz
(with props)
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/ave_pos_true.pdb.gz
(with props)
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.pdb.gz
(with props)
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_fixed_piv.pdb.gz
(with props)
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_true.pdb.gz
(with props)
Removed:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/ave_pos.pdb
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.bz2
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.log.bz2
Removed:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/ave_pos.pdb
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/ave_pos.pdb?rev=23968&view=auto
==============================================================================
---
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/ave_pos.pdb
(original)
+++
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/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 34.000 1.323 20.025 1.00 0.00
N
-ATOM 2 N GLU A 83 36.058 -0.257 21.229 1.00 0.00
N
-ATOM 3 H GLU A 83 36.376 0.349 20.527 1.00 0.00
H
-ATOM 4 N GLU A 84 36.029 0.972 23.708 1.00 0.00
N
-ATOM 5 H GLU A 84 35.987 1.526 22.901 1.00 0.00
H
-ATOM 6 N ILE A 85 33.479 0.288 24.575 1.00 0.00
N
-ATOM 7 H ILE A 85 33.581 0.584 23.647 1.00 0.00
H
-ATOM 8 N ARG A 86 33.693 -2.514 24.524 1.00 0.00
N
-ATOM 9 H ARG A 86 34.023 -2.025 23.741 1.00 0.00
H
-ATOM 10 N GLU A 87 35.912 -2.952 26.278 1.00 0.00
N
-ATOM 11 H GLU A 87 36.095 -2.306 25.563 1.00 0.00
H
-ATOM 12 N ALA A 88 34.771 -1.815 28.544 1.00 0.00
N
-ATOM 13 H ALA A 88 34.719 -1.300 27.712 1.00 0.00
H
-ATOM 14 N PHE A 89 32.642 -3.571 28.774 1.00 0.00
N
-ATOM 15 H PHE A 89 32.865 -3.241 27.879 1.00 0.00
H
-ATOM 16 N ARG A 90 34.042 -5.909 29.370 1.00 0.00
N
-ATOM 17 H ARG A 90 34.416 -5.306 28.694 1.00 0.00
H
-ATOM 18 N VAL A 91 35.078 -5.148 31.778 1.00 0.00
N
-ATOM 19 H VAL A 91 34.970 -4.505 31.046 1.00 0.00
H
-ATOM 20 N PHE A 92 32.869 -5.116 33.469 1.00 0.00
N
-ATOM 21 H PHE A 92 32.762 -4.853 32.530 1.00 0.00
H
-ATOM 22 N ASP A 93 32.203 -7.741 33.379 1.00 0.00
N
-ATOM 23 H ASP A 93 32.639 -7.270 32.639 1.00 0.00
H
-ATOM 24 N LYS A 94 33.067 -9.538 35.645 1.00 0.00
N
-ATOM 25 H LYS A 94 32.219 -9.138 35.930 1.00 0.00
H
-ATOM 26 N ASP A 95 33.583 -12.265 36.121 1.00 0.00
N
-ATOM 27 H ASP A 95 32.659 -11.965 35.994 1.00 0.00
H
-ATOM 28 N GLY A 96 34.329 -13.025 33.641 1.00 0.00
N
-ATOM 29 H GLY A 96 33.994 -12.144 33.907 1.00 0.00
H
-ATOM 30 N ASN A 97 32.623 -14.354 32.006 1.00 0.00
N
-ATOM 31 H ASN A 97 32.350 -13.818 32.780 1.00 0.00
H
-ATOM 32 N GLY A 98 31.470 -13.546 29.705 1.00 0.00
N
-ATOM 33 H GLY A 98 32.089 -13.017 30.252 1.00 0.00
H
-ATOM 34 N TYR A 99 29.024 -12.466 29.794 1.00 0.00
N
-ATOM 35 H TYR A 99 29.548 -12.808 30.549 1.00 0.00
H
-ATOM 36 N ILE A 100 26.866 -10.060 31.315 1.00 0.00
N
-ATOM 37 H ILE A 100 26.400 -9.784 30.499 1.00 0.00
H
-ATOM 38 N SER A 101 25.607 -10.009 34.526 1.00 0.00
N
-ATOM 39 H SER A 101 26.501 -10.068 34.923 1.00 0.00
H
-ATOM 40 N ALA A 102 22.545 -9.222 36.322 1.00 0.00
N
-ATOM 41 H ALA A 102 22.042 -10.050 36.175 1.00 0.00
H
-ATOM 42 N ALA A 103 22.993 -8.582 39.027 1.00 0.00
N
-ATOM 43 H ALA A 103 22.778 -9.516 38.825 1.00 0.00
H
-ATOM 44 N GLU A 104 25.677 -8.063 38.822 1.00 0.00
N
-ATOM 45 H GLU A 104 25.259 -8.759 38.274 1.00 0.00
H
-ATOM 46 N LEU A 105 25.567 -5.749 37.426 1.00 0.00
N
-ATOM 47 H LEU A 105 24.940 -6.478 37.233 1.00 0.00
H
-ATOM 48 N ARG A 106 24.547 -4.107 39.354 1.00 0.00
N
-ATOM 49 H ARG A 106 24.239 -5.036 39.278 1.00 0.00
H
-ATOM 50 N HIS A 107 26.715 -3.915 41.025 1.00 0.00
N
-ATOM 51 H HIS A 107 26.533 -4.752 40.540 1.00 0.00
H
-ATOM 52 N VAL A 108 28.636 -2.486 39.472 1.00 0.00
N
-ATOM 53 H VAL A 108 28.237 -3.257 39.014 1.00 0.00
H
-ATOM 54 N MET A 109 27.126 -0.161 38.829 1.00 0.00
N
-ATOM 55 H MET A 109 26.697 -1.021 38.639 1.00 0.00
H
-ATOM 56 N THR A 110 26.410 0.751 41.407 1.00 0.00
N
-ATOM 57 H THR A 110 26.342 -0.210 41.225 1.00 0.00
H
-ATOM 58 N ASN A 111 28.938 1.315 42.622 1.00 0.00
N
-ATOM 59 H ASN A 111 28.881 0.458 42.147 1.00 0.00
H
-ATOM 60 N LEU A 112 29.864 3.028 40.712 1.00 0.00
N
-ATOM 61 H LEU A 112 29.315 2.244 40.498 1.00 0.00
H
-ATOM 62 N GLY A 113 28.587 5.253 41.335 1.00 0.00
N
-ATOM 63 H GLY A 113 28.562 4.391 41.797 1.00 0.00
H
-ATOM 64 N GLU A 114 25.957 5.343 40.858 1.00 0.00
N
-ATOM 65 H GLU A 114 26.609 4.708 40.494 1.00 0.00
H
-ATOM 66 N LYS A 115 23.052 4.395 42.362 1.00 0.00
N
-ATOM 67 H LYS A 115 22.740 5.322 42.430 1.00 0.00
H
-ATOM 68 N LEU A 116 20.998 1.827 42.102 1.00 0.00
N
-ATOM 69 H LEU A 116 21.800 1.279 41.975 1.00 0.00
H
-ATOM 70 N THR A 117 17.823 0.180 42.485 1.00 0.00
N
-ATOM 71 H THR A 117 17.268 0.821 41.996 1.00 0.00
H
-ATOM 72 N ASP A 118 16.821 -3.283 42.996 1.00 0.00
N
-ATOM 73 H ASP A 118 16.720 -3.326 43.971 1.00 0.00
H
-ATOM 74 N GLU A 119 14.614 -3.595 41.388 1.00 0.00
N
-ATOM 75 H GLU A 119 14.540 -3.155 42.262 1.00 0.00
H
-ATOM 76 N GLU A 120 14.729 -1.400 39.654 1.00 0.00
N
-ATOM 77 H GLU A 120 14.910 -1.246 40.605 1.00 0.00
H
-ATOM 78 N VAL A 121 16.993 -2.100 38.243 1.00 0.00
N
-ATOM 79 H VAL A 121 16.945 -2.284 39.205 1.00 0.00
H
-ATOM 80 N ASP A 122 16.048 -4.381 37.142 1.00 0.00
N
-ATOM 81 H ASP A 122 15.833 -4.150 38.069 1.00 0.00
H
-ATOM 82 N GLU A 123 14.274 -3.307 35.340 1.00 0.00
N
-ATOM 83 H GLU A 123 14.320 -2.898 36.229 1.00 0.00
H
-ATOM 84 N MET A 124 16.083 -2.043 33.576 1.00 0.00
N
-ATOM 85 H MET A 124 16.244 -1.895 34.535 1.00 0.00
H
-ATOM 86 N ILE A 125 17.516 -4.300 32.760 1.00 0.00
N
-ATOM 87 H ILE A 125 17.337 -4.185 33.715 1.00 0.00
H
-ATOM 88 N ARG A 126 15.465 -5.931 31.676 1.00 0.00
N
-ATOM 89 H ARG A 126 15.289 -5.581 32.574 1.00 0.00
H
-ATOM 90 N GLU A 127 14.693 -4.211 29.629 1.00 0.00
N
-ATOM 91 H GLU A 127 14.921 -3.835 30.505 1.00 0.00
H
-ATOM 92 N ALA A 128 17.056 -3.962 28.136 1.00 0.00
N
-ATOM 93 H ALA A 128 17.127 -3.887 29.110 1.00 0.00
H
-ATOM 94 N ASP A 129 17.584 -6.604 27.830 1.00 0.00
N
-ATOM 95 H ASP A 129 17.090 -6.223 28.585 1.00 0.00
H
-ATOM 96 N ILE A 130 16.985 -8.601 25.297 1.00 0.00
N
-ATOM 97 H ILE A 130 17.953 -8.577 25.137 1.00 0.00
H
-ATOM 98 N ASP A 131 16.577 -11.230 24.570 1.00 0.00
N
-ATOM 99 H ASP A 131 17.428 -10.927 24.947 1.00 0.00
H
-ATOM 100 N GLY A 132 15.294 -12.151 26.676 1.00 0.00
N
-ATOM 101 H GLY A 132 15.579 -11.230 26.493 1.00 0.00
H
-ATOM 102 N ASP A 133 16.700 -13.480 28.582 1.00 0.00
N
-ATOM 103 H ASP A 133 17.109 -12.902 27.906 1.00 0.00
H
-ATOM 104 N GLY A 134 17.478 -12.576 30.967 1.00 0.00
N
-ATOM 105 H GLY A 134 17.157 -12.037 30.213 1.00 0.00
H
-ATOM 106 N GLN A 135 19.832 -11.352 31.427 1.00 0.00
N
-ATOM 107 H GLN A 135 19.493 -11.668 30.563 1.00 0.00
H
-ATOM 108 N VAL A 136 22.538 -9.129 30.352 1.00 0.00
N
-ATOM 109 H VAL A 136 23.042 -9.041 31.188 1.00 0.00
H
-ATOM 110 N ASN A 137 24.054 -9.160 27.226 1.00 0.00
N
-ATOM 111 H ASN A 137 23.204 -9.031 26.758 1.00 0.00
H
-ATOM 112 N TYR A 138 27.040 -8.747 25.156 1.00 0.00
N
-ATOM 113 H TYR A 138 27.427 -9.648 25.168 1.00 0.00
H
-ATOM 114 N GLU A 139 26.144 -7.718 22.616 1.00 0.00
N
-ATOM 115 H GLU A 139 26.203 -8.693 22.664 1.00 0.00
H
-ATOM 116 N GLU A 140 23.575 -6.729 23.306 1.00 0.00
N
-ATOM 117 H GLU A 140 23.802 -7.634 23.608 1.00 0.00
H
-ATOM 118 N PHE A 141 24.339 -4.899 25.260 1.00 0.00
N
-ATOM 119 H PHE A 141 24.776 -5.775 25.236 1.00 0.00
H
-ATOM 120 N VAL A 142 25.765 -3.025 23.739 1.00 0.00
N
-ATOM 121 H VAL A 142 25.947 -3.972 23.560 1.00 0.00
H
-ATOM 122 N GLN A 143 23.698 -1.986 22.064 1.00 0.00
N
-ATOM 123 H GLN A 143 23.749 -2.966 22.072 1.00 0.00
H
-ATOM 124 N MET A 144 21.995 -0.955 24.078 1.00 0.00
N
-ATOM 125 H MET A 144 22.362 -1.855 24.212 1.00 0.00
H
-ATOM 126 N MET A 145 23.628 1.027 25.279 1.00 0.00
N
-ATOM 127 H MET A 145 24.043 0.168 25.057 1.00 0.00
H
-ATOM 128 N THR A 146 24.493 2.250 23.021 1.00 0.00
N
-ATOM 129 H THR A 146 24.259 1.300 23.097 1.00 0.00
H
-ATOM 130 N ALA A 147 22.201 2.944 21.807 1.00 0.00
N
-ATOM 131 H ALA A 147 22.324 2.907 22.780 1.00 0.00
H
-ATOM 132 N LYS A 148 20.995 4.055 19.043 1.00 0.00
N
-ATOM 133 H LYS A 148 21.248 3.167 18.714 1.00 0.00
H
-TER 134 LYS A 148
-HETATM 135 CA CA A1000 29.598 -12.105 34.397 1.00 0.00
CA
-HETATM 136 CA CA A1001 20.226 -11.184 26.988 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/iso_cone_torsionless/ave_pos.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/ave_pos.pdb.gz?rev=23969&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/ave_pos.pdb.gz
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/ave_pos_fixed_piv.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/ave_pos_fixed_piv.pdb.gz?rev=23969&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/ave_pos_fixed_piv.pdb.gz
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/ave_pos_true.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/ave_pos_true.pdb.gz?rev=23969&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/ave_pos_true.pdb.gz
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.bz2
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.bz2?rev=23969&r1=23968&r2=23969&view=diff
==============================================================================
Binary files - no diff available.
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.log.bz2
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.log.bz2?rev=23969&r1=23968&r2=23969&view=diff
==============================================================================
Binary files - no diff available.
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.pdb.gz?rev=23969&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.pdb.gz
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_fixed_piv.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_fixed_piv.pdb.gz?rev=23969&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_fixed_piv.pdb.gz
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_true.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_true.pdb.gz?rev=23969&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_true.pdb.gz
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
r23969 - /branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/