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 | program | type | subtype | subsubtype |
|
|
587248 |
2my7   |
19685 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2my7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 16.5
_Stereo_assign_list.Deassign_count 76
_Stereo_assign_list.Deassign_percentage 89.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1049.308
_Stereo_assign_list.Total_e_high_states 1315.961
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 5 GLN QE 72 no 100.0 69.1 4.669 6.755 2.086 2 1 yes 1.750 27 35
1 5 GLN QG 60 no 60.0 4.4 0.548 12.573 12.025 5 1 yes 2.792 63 81
1 7 GLU QB 27 no 95.0 15.3 3.192 20.916 17.724 9 1 yes 2.458 121 138
1 7 GLU QG 39 no 60.0 2.7 0.667 24.361 23.694 7 1 yes 2.948 99 101
1 8 GLY QA 49 yes 95.0 72.7 0.335 0.461 0.126 6 2 yes 1.005 1 22
1 9 PRO QD 12 no 45.0 6.3 0.381 5.995 5.614 13 2 yes 2.623 40 50
1 9 PRO QG 17 no 75.0 24.2 0.826 3.410 2.584 11 4 yes 1.660 22 42
1 10 GLU QB 28 no 100.0 40.6 9.239 22.761 13.521 9 3 yes 3.133 60 88
1 10 GLU QG 52 no 45.0 2.2 0.017 0.765 0.748 6 3 yes 1.131 3 14
1 11 GLY QA 24 no 100.0 70.5 1.210 1.715 0.505 10 4 no 0.902 0 4
1 13 ASN QB 46 no 70.0 3.2 0.228 7.148 6.920 6 0 yes 2.366 56 72
1 13 ASN QD 21 no 50.0 55.6 0.584 1.051 0.467 10 0 yes 1.198 2 5
1 14 LEU QB 5 no 100.0 36.2 9.097 25.117 16.020 19 5 yes 3.099 137 194
1 15 PHE QB 56 no 80.0 2.9 0.216 7.362 7.146 5 0 yes 2.687 40 40
1 16 ILE QG 26 no 100.0 56.6 15.520 27.426 11.906 9 1 yes 2.635 89 100
1 17 TYR QB 64 no 95.0 29.0 2.914 10.041 7.128 4 0 yes 2.641 35 60
1 18 HIS QB 20 no 100.0 52.2 6.970 13.363 6.393 10 0 yes 2.468 38 53
1 19 LEU QB 59 no 100.0 14.5 3.044 20.997 17.952 5 1 yes 2.953 60 64
1 20 PRO QG 81 no 95.0 94.3 1.368 1.451 0.083 1 0 no 0.410 0 0
1 21 GLN QB 48 yes 85.0 9.3 1.735 18.749 17.014 6 2 yes 2.487 99 100
1 21 GLN QE 85 no 90.0 97.5 0.428 0.439 0.011 1 1 no 0.189 0 0
1 21 GLN QG 51 no 100.0 9.0 1.322 14.684 13.362 6 3 yes 2.751 90 99
1 22 GLU QB 31 no 70.0 3.9 0.692 17.702 17.011 8 1 yes 2.786 71 76
1 23 PHE QB 38 no 100.0 15.6 2.724 17.489 14.765 7 1 yes 2.883 74 94
1 24 GLY QA 33 yes 100.0 16.7 1.912 11.476 9.564 8 2 yes 2.620 41 54
1 25 ASP QB 37 no 100.0 32.8 4.265 13.021 8.757 7 0 yes 2.161 73 96
1 26 GLN QB 36 yes 95.0 11.2 2.738 24.478 21.740 7 0 yes 2.811 79 111
1 26 GLN QE 58 no 85.0 60.7 0.818 1.348 0.530 5 1 yes 1.816 5 9
1 27 ASP QB 22 no 80.0 5.3 0.869 16.418 15.549 10 1 yes 2.962 91 102
1 28 ILE QG 6 no 95.0 43.2 10.382 24.035 13.653 18 6 yes 2.794 85 132
1 29 LEU QB 9 no 80.0 4.3 1.882 44.022 42.140 16 2 yes 2.944 144 161
1 30 GLN QG 11 no 55.0 0.9 0.390 44.103 43.713 13 2 yes 2.750 170 176
1 32 PHE QB 7 no 75.0 16.7 2.455 14.739 12.284 18 9 yes 2.789 55 178
1 34 PRO QG 55 yes 100.0 77.9 1.798 2.307 0.509 5 0 no 0.680 0 15
1 35 PHE QB 30 yes 95.0 14.6 1.717 11.769 10.052 8 1 yes 2.525 61 97
1 36 GLY QA 25 no 100.0 21.7 2.846 13.093 10.246 9 1 yes 2.451 40 52
1 37 ASN QD 45 no 100.0 14.5 1.893 13.029 11.136 6 0 yes 2.929 44 52
1 38 VAL QG 4 no 50.0 5.9 2.877 48.820 45.943 36 7 yes 3.015 293 331
1 40 SER QB 29 no 95.0 40.4 3.124 7.734 4.610 8 0 yes 2.742 32 46
1 42 LYS QG 63 no 90.0 58.9 3.420 5.811 2.391 4 0 yes 1.896 20 20
1 43 VAL QG 3 no 100.0 14.7 9.640 65.548 55.908 37 4 yes 2.975 265 290
1 44 PHE QB 44 no 85.0 39.7 0.978 2.466 1.488 6 0 yes 1.855 11 21
1 46 ASP QB 13 no 75.0 8.6 1.369 15.887 14.518 12 1 yes 2.905 66 78
1 48 GLN QB 42 no 85.0 10.2 3.304 32.447 29.143 7 4 yes 2.777 133 135
1 48 GLN QE 84 no 100.0 69.2 2.921 4.221 1.300 1 1 yes 1.730 20 20
1 48 GLN QG 18 no 45.0 1.3 0.417 33.116 32.699 11 5 yes 2.895 148 161
1 50 ASN QB 70 no 100.0 7.3 0.232 3.164 2.932 3 2 yes 1.450 30 40
1 50 ASN QD 73 no 100.0 70.3 6.929 9.859 2.930 2 2 yes 1.724 40 40
1 51 LEU QB 15 no 70.0 5.8 1.626 28.004 26.378 11 1 yes 2.903 115 121
1 52 SER QB 69 no 30.0 0.1 0.007 7.783 7.776 3 0 yes 2.615 40 40
1 56 GLY QA 57 yes 80.0 19.7 0.106 0.537 0.431 5 1 yes 1.098 4 20
1 57 PHE QB 41 no 45.0 3.1 0.343 11.185 10.842 7 2 yes 2.513 61 92
1 58 VAL QG 1 no 100.0 17.0 18.468 108.918 90.450 88 22 yes 3.521 469 640
1 59 SER QB 54 no 100.0 21.0 0.615 2.927 2.312 5 0 yes 1.781 19 24
1 60 TYR QB 14 no 40.0 7.3 1.478 20.365 18.887 11 0 yes 3.271 60 85
1 61 ASP QB 47 no 90.0 23.7 3.637 15.341 11.704 6 1 yes 3.160 60 60
1 62 ASN QB 16 no 95.0 46.6 12.685 27.205 14.520 11 4 yes 2.680 112 133
1 62 ASN QD 50 no 100.0 31.7 2.376 7.495 5.119 6 3 yes 2.840 50 52
1 63 PRO QB 68 yes 100.0 90.0 3.862 4.289 0.427 3 0 no 0.891 0 7
1 63 PRO QD 32 yes 95.0 8.6 1.468 17.147 15.680 8 2 yes 3.001 65 84
1 65 SER QB 19 no 55.0 6.9 0.682 9.905 9.223 10 0 yes 2.516 60 72
1 71 GLN QE 80 no 40.0 96.0 0.054 0.057 0.002 1 0 no 0.130 0 0
1 74 ASN QB 10 no 100.0 17.4 2.866 16.435 13.569 16 5 yes 2.794 60 63
1 74 ASN QD 66 no 100.0 67.4 2.822 4.188 1.367 4 1 yes 1.729 20 20
1 75 GLY QA 83 no 100.0 100.0 0.255 0.255 0.000 1 1 yes 0.960 0 18
1 76 PHE QB 43 no 90.0 2.6 0.270 10.508 10.238 6 0 yes 2.671 40 40
1 77 GLN QB 79 no 95.0 98.7 0.676 0.685 0.009 1 0 no 0.419 0 0
1 77 GLN QE 78 no 100.0 100.0 0.009 0.009 0.000 1 0 no 0.242 0 0
1 79 GLY QA 67 no 100.0 84.7 0.623 0.736 0.112 4 2 no 0.776 0 6
1 80 MET QB 71 no 85.0 40.1 1.409 3.512 2.103 2 0 yes 2.290 20 21
1 80 MET QG 61 no 100.0 23.0 3.353 14.595 11.242 5 3 yes 2.977 38 43
1 81 LYS QB 53 yes 90.0 31.1 5.314 17.094 11.780 5 0 yes 2.583 66 83
1 81 LYS QG 8 no 80.0 4.3 1.588 36.516 34.928 17 2 yes 2.785 149 164
1 82 ARG QD 35 no 70.0 8.2 1.060 13.004 11.944 7 0 yes 2.982 60 70
1 85 VAL QG 2 no 100.0 44.1 42.354 96.007 53.653 56 6 yes 3.130 285 362
1 88 LYS QB 23 no 65.0 13.8 3.919 28.444 24.525 10 3 yes 2.949 118 134
1 88 LYS QD 62 no 35.0 18.4 1.392 7.554 6.162 5 5 yes 2.685 60 60
1 89 ARG QB 40 yes 95.0 39.2 5.756 14.670 8.914 7 2 yes 2.454 62 100
1 91 LYS QB 77 no 55.0 11.8 0.112 0.950 0.837 1 0 yes 2.180 2 14
1 92 ASN QB 65 yes 85.0 12.8 1.238 9.647 8.409 4 1 yes 2.763 53 66
1 92 ASN QD 82 no 100.0 69.4 3.597 5.186 1.589 1 1 yes 1.726 20 20
1 93 ASP QB 34 no 60.0 2.3 0.546 23.481 22.935 7 0 yes 2.734 118 136
1 96 PRO QD 76 no 55.0 57.8 0.413 0.714 0.301 1 0 yes 2.402 1 1
1 96 PRO QG 75 yes 95.0 84.4 1.195 1.416 0.221 1 0 yes 1.032 1 6
1 97 TYR QB 74 yes 80.0 38.7 1.376 3.554 2.178 1 0 yes 2.547 14 20
stop_
save_
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