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 |
|
|
430340 |
2jo5   |
15392 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jo5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 34.1
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1051.494
_Stereo_assign_list.Total_e_high_states 1758.458
_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 3 LYS QB 20 no 100.0 12.6 3.636 28.847 25.211 10 0 yes 3.300 53 93
1 9 ILE QG 19 yes 100.0 15.1 5.064 33.638 28.574 10 0 yes 3.457 64 71
1 10 LYS QB 8 no 100.0 28.5 15.609 54.750 39.141 13 0 yes 3.419 76 124
1 12 ILE QG 28 no 50.0 5.1 1.780 34.842 33.062 7 0 yes 3.602 50 62
1 15 ILE QG 24 yes 90.0 19.3 3.266 16.962 13.695 9 0 yes 3.399 34 67
1 16 ILE QG 12 no 80.0 25.6 12.587 49.078 36.491 12 0 yes 3.802 59 83
1 17 LYS QB 4 yes 100.0 7.0 3.322 47.434 44.111 15 2 yes 3.288 92 133
1 17 LYS QG 32 no 100.0 23.1 5.026 21.733 16.707 7 2 yes 2.511 35 49
1 19 GLY QA 44 yes 100.0 22.8 2.406 10.546 8.140 1 0 yes 3.001 10 10
1 21 PHE QD 40 no 100.0 89.1 51.679 58.009 6.330 2 0 yes 2.242 19 20
1 21 PHE QE 36 no 100.0 92.4 75.341 81.514 6.173 4 0 yes 1.886 20 28
2 3 LYS QB 18 no 90.0 11.9 3.333 28.089 24.756 10 0 yes 3.254 55 94
2 9 ILE QG 17 yes 100.0 16.9 5.454 32.276 26.823 10 0 yes 3.103 64 70
2 10 LYS QB 7 no 100.0 30.3 17.715 58.467 40.752 13 0 yes 3.466 67 121
2 12 ILE QG 27 no 60.0 15.0 6.272 41.915 35.643 7 0 yes 3.637 48 57
2 15 ILE QG 23 no 60.0 10.0 2.054 20.620 18.566 9 0 yes 3.038 42 69
2 16 ILE QG 11 no 90.0 27.8 14.498 52.107 37.609 12 0 yes 3.772 61 84
2 17 LYS QB 3 yes 100.0 6.9 3.315 47.845 44.530 15 2 yes 3.222 88 137
2 17 LYS QG 31 no 100.0 25.2 5.588 22.137 16.549 7 2 yes 2.499 35 47
2 19 GLY QA 43 yes 100.0 23.5 2.453 10.426 7.973 1 0 yes 2.971 10 10
2 21 PHE QD 39 no 100.0 89.9 50.930 56.667 5.737 2 0 yes 2.305 17 20
2 21 PHE QE 35 no 100.0 92.5 73.289 79.195 5.906 4 0 yes 1.864 20 28
3 3 LYS QB 16 no 100.0 14.0 4.167 29.837 25.670 10 0 yes 3.233 55 95
3 9 ILE QG 15 yes 100.0 12.9 4.883 37.712 32.829 10 0 yes 3.742 61 72
3 10 LYS QB 6 no 100.0 27.1 15.054 55.631 40.577 13 0 yes 3.391 78 120
3 12 ILE QG 26 no 70.0 14.2 5.366 37.764 32.398 7 0 yes 3.687 52 63
3 15 ILE QG 22 yes 90.0 17.7 3.009 17.044 14.035 9 0 yes 3.654 35 69
3 16 ILE QG 10 no 80.0 24.1 11.787 48.955 37.168 12 0 yes 3.853 58 81
3 17 LYS QB 2 yes 100.0 7.7 3.424 44.650 41.226 15 2 yes 3.201 91 133
3 17 LYS QG 30 no 100.0 24.0 5.369 22.350 16.982 7 2 yes 2.489 35 52
3 19 GLY QA 42 yes 100.0 22.3 2.346 10.497 8.151 1 0 yes 3.037 10 10
3 21 PHE QD 38 no 100.0 89.6 51.678 57.700 6.023 2 0 yes 2.237 18 20
3 21 PHE QE 34 no 100.0 92.5 74.979 81.063 6.084 4 0 yes 1.836 21 27
4 3 LYS QB 14 no 100.0 12.1 3.362 27.682 24.320 10 0 yes 3.280 56 94
4 9 ILE QG 13 yes 100.0 16.5 5.377 32.650 27.273 10 0 yes 3.330 63 70
4 10 LYS QB 5 no 100.0 27.7 15.959 57.662 41.703 13 0 yes 3.450 75 119
4 12 ILE QG 25 no 80.0 25.5 10.184 39.868 29.684 7 0 yes 3.602 49 61
4 15 ILE QG 21 yes 90.0 19.7 3.289 16.715 13.427 9 0 yes 3.166 32 69
4 16 ILE QG 9 no 100.0 27.7 14.483 52.263 37.780 12 0 yes 3.798 60 84
4 17 LYS QB 1 yes 100.0 5.3 2.422 45.552 43.130 15 2 yes 3.263 88 133
4 17 LYS QG 29 no 100.0 23.8 5.374 22.574 17.200 7 2 yes 2.515 36 51
4 19 GLY QA 41 yes 100.0 23.2 2.442 10.545 8.103 1 0 yes 2.959 10 10
4 21 PHE QD 37 no 90.0 78.7 40.883 51.957 11.073 2 0 yes 5.381 18 20
4 21 PHE QE 33 no 90.0 79.9 56.511 70.688 14.177 4 0 yes 6.070 23 29
stop_
save_
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