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 |
|
|
607589 |
2n9f   |
25903 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n9f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.0
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 84.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 125.337
_Stereo_assign_list.Total_e_high_states 181.626
_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 1 DC Q2' 5 no 100.0 19.6 3.605 18.388 14.783 7 0 yes 3.009 20 40
1 2 DT Q2' 13 no 100.0 41.8 1.811 4.332 2.521 6 0 yes 1.440 10 20
1 2 DT Q5' 33 no 100.0 94.4 0.438 0.464 0.026 1 0 no 0.210 0 0
1 3 DA Q5' 32 no 100.0 38.2 4.387 11.490 7.103 1 0 yes 2.739 10 10
1 4 DG Q2' 18 no 100.0 74.6 4.191 5.617 1.426 4 0 yes 0.960 0 29
1 5 DC Q2' 4 no 100.0 59.8 5.659 9.468 3.810 7 0 yes 1.251 20 40
1 5 DC Q4 25 no 0.0 0.0 0.000 4.722 4.722 2 0 yes 2.178 10 18
1 6 DG Q2' 19 no 80.0 82.9 1.598 1.928 0.330 3 0 yes 1.064 2 2
1 7 DG Q2' 12 no 100.0 4.2 0.141 3.326 3.185 6 0 yes 1.449 14 30
1 8 DT Q2' 16 no 100.0 48.7 2.175 4.464 2.289 5 0 yes 1.248 10 20
1 9 DC Q2' 3 no 100.0 8.3 1.605 19.218 17.614 7 0 yes 3.400 30 40
1 9 DC Q4 24 no 0.0 0.0 0.000 4.850 4.850 2 0 yes 2.174 10 20
1 10 DA Q2' 11 no 100.0 50.2 2.220 4.427 2.206 6 0 yes 1.097 11 20
1 10 DA Q6 23 no 0.0 0.0 0.000 4.604 4.604 2 0 yes 2.114 10 19
1 11 DT Q2' 2 no 100.0 23.7 3.836 16.204 12.368 8 0 yes 2.624 30 59
1 12 DC Q2' 22 no 100.0 89.2 3.492 3.916 0.424 2 0 yes 0.529 0 6
1 12 DC Q5' 31 no 100.0 86.4 0.778 0.901 0.123 1 0 no 0.522 0 1
2 1 DG Q2' 10 no 100.0 45.5 2.536 5.574 3.038 6 0 yes 1.535 10 20
2 1 DG Q5' 30 no 100.0 94.4 0.242 0.256 0.014 1 0 no 0.378 0 0
2 2 DA Q2' 9 no 100.0 18.2 0.893 4.893 4.000 6 0 yes 1.569 20 20
2 2 DA Q5' 29 no 100.0 86.2 1.204 1.397 0.193 1 0 no 0.502 0 1
2 3 DT Q2' 8 no 100.0 56.4 2.001 3.547 1.546 6 0 yes 0.993 0 18
2 4 DG Q2' 7 no 100.0 20.1 0.926 4.607 3.681 6 0 yes 1.608 20 20
2 5 DA Q2' 1 no 100.0 40.1 1.946 4.848 2.902 8 0 yes 1.607 10 20
2 6 DC Q4 21 no 100.0 0.0 0.000 4.963 4.963 2 0 yes 2.198 10 20
2 8 DG Q2' 15 no 100.0 14.6 0.957 6.557 5.600 5 0 yes 1.967 20 23
2 8 DG Q5' 28 no 100.0 41.3 1.922 4.650 2.728 1 0 yes 1.704 10 10
2 9 DC Q2' 6 yes 100.0 21.4 1.574 7.341 5.767 6 0 yes 1.703 20 35
2 9 DC Q4 20 no 100.0 0.0 0.000 4.305 4.305 2 0 yes 2.091 10 14
2 10 DT Q2' 14 no 100.0 67.4 2.613 3.875 1.262 5 0 yes 1.015 1 23
2 10 DT Q5' 27 no 100.0 72.1 1.462 2.027 0.565 1 0 yes 0.840 0 10
2 12 DG Q2' 17 no 100.0 44.7 1.930 4.320 2.390 4 0 yes 1.311 10 30
2 12 DG Q5' 26 no 100.0 100.0 0.149 0.149 0.000 1 0 no 0.000 0 0
stop_
save_
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