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 |
|
|
548956 |
2ll9   |
18040 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ll9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 46.2
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 1.314
_Stereo_assign_list.Total_e_high_states 37.161
_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' 6 yes 100.0 99.4 1.319 1.327 0.008 6 0 no 0.147 0 0
1 1 DC Q4 39 no 100.0 100.0 0.843 0.843 0.000 1 0 no 0.000 0 0
1 2 DG Q2' 20 yes 100.0 90.7 0.629 0.693 0.064 4 0 no 0.336 0 0
1 2 DG Q2 38 no 100.0 100.0 0.987 0.987 0.000 1 0 no 0.020 0 0
1 3 DT Q2' 19 yes 100.0 95.7 1.652 1.726 0.074 4 0 no 0.385 0 0
1 4 DC Q2' 18 yes 100.0 99.7 1.592 1.596 0.004 4 0 no 0.080 0 0
1 4 DC Q4 37 no 100.0 100.0 0.834 0.834 0.000 1 0 no 0.016 0 0
1 5 DG Q2' 17 yes 100.0 95.0 1.479 1.557 0.077 4 0 no 0.413 0 0
1 5 DG Q2 36 no 100.0 100.0 0.883 0.883 0.000 1 0 no 0.000 0 0
1 6 DT Q2' 16 no 100.0 75.4 0.492 0.653 0.161 4 0 no 0.545 0 2
1 7 DA Q2' 15 yes 100.0 99.8 1.268 1.271 0.003 4 0 no 0.111 0 0
1 7 DA Q6 35 yes 100.0 100.0 1.218 1.218 0.000 1 0 no 0.000 0 0
1 8 DG Q2' 5 yes 100.0 98.0 1.235 1.261 0.026 6 0 no 0.230 0 0
1 8 DG Q2 34 no 100.0 100.0 0.901 0.901 0.000 1 0 no 0.000 0 0
1 9 DT Q2' 8 yes 100.0 99.9 1.404 1.406 0.001 5 0 no 0.072 0 0
1 10 DG Q2' 14 yes 100.0 100.0 2.155 2.155 0.000 4 0 no 0.000 0 0
1 10 DG Q2 33 no 100.0 100.0 1.155 1.155 0.000 1 0 no 0.000 0 0
1 11 DC Q2' 4 yes 100.0 100.0 0.882 0.882 0.000 6 0 no 0.000 0 0
1 11 DC Q4 32 no 100.0 100.0 1.092 1.092 0.000 1 0 no 0.000 0 0
2 1 DG Q2' 21 no 100.0 65.8 0.075 0.114 0.039 3 0 no 0.304 0 0
2 1 DG Q2 31 no 100.0 100.0 1.175 1.175 0.000 1 0 no 0.031 0 0
2 2 DC Q2' 3 yes 100.0 98.1 1.293 1.317 0.025 6 0 no 0.240 0 0
2 2 DC Q4 30 no 100.0 100.0 0.961 0.961 0.000 1 0 no 0.000 0 0
2 3 DA Q2' 13 yes 100.0 100.0 1.160 1.160 0.000 4 0 no 0.000 0 0
2 3 DA Q6 29 yes 100.0 100.0 1.110 1.110 0.000 1 0 no 0.011 0 0
2 4 DC Q2' 7 no 100.0 41.8 0.350 0.836 0.486 5 0 yes 0.692 0 4
2 4 DC Q4 28 no 100.0 100.0 1.182 1.182 0.000 1 0 no 0.000 0 0
2 5 DT Q2' 12 yes 100.0 100.0 0.226 0.226 0.000 4 0 no 0.000 0 0
2 6 DT Q2' 2 no 100.0 68.8 0.212 0.308 0.096 6 0 no 0.304 0 0
2 7 DC Q2' 22 no 100.0 92.7 0.488 0.526 0.038 2 0 no 0.273 0 0
2 7 DC Q4 27 no 100.0 99.9 0.656 0.657 0.001 1 0 no 0.054 0 0
2 8 DG Q2' 11 yes 100.0 100.0 0.426 0.426 0.000 4 0 no 0.000 0 0
2 8 DG Q2 26 no 100.0 100.0 1.177 1.177 0.000 1 0 no 0.000 0 0
2 9 DA Q2' 1 no 100.0 41.8 0.149 0.357 0.208 8 0 no 0.462 0 0
2 9 DA Q6 25 yes 100.0 99.7 0.916 0.918 0.003 1 0 no 0.112 0 0
2 10 DC Q2' 10 no 100.0 100.0 0.009 0.009 0.000 4 0 no 0.000 0 0
2 10 DC Q4 24 no 100.0 100.0 0.944 0.944 0.000 1 0 no 0.015 0 0
2 11 DG Q2' 9 yes 100.0 99.9 0.401 0.401 0.000 4 0 no 0.038 0 0
2 11 DG Q2 23 no 100.0 100.0 0.917 0.917 0.000 1 0 no 0.020 0 0
stop_
save_
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