NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
398597 |
1tob   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tob
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 4.3
_Stereo_assign_list.Model_count 7
_Stereo_assign_list.Total_e_low_states 2.308
_Stereo_assign_list.Total_e_high_states 35.675
_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 G Q2 23 no 100.0 100.0 1.807 1.807 0.000 1 0 no 0.000 0 0
1 1 G Q5' 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 G Q2 22 no 100.0 100.0 1.723 1.723 0.000 1 0 no 0.007 0 0
1 3 C Q4 10 no 100.0 100.0 2.002 2.002 0.000 3 0 no 0.019 0 0
1 4 A Q6 5 no 100.0 100.0 1.725 1.725 0.000 5 0 no 0.011 0 0
1 5 C Q4 7 no 100.0 100.0 3.547 3.547 0.000 4 0 no 0.009 0 0
1 6 G Q2 9 no 100.0 100.0 1.951 1.951 0.000 3 0 no 0.010 0 0
1 7 A Q6 21 no 100.0 100.0 1.948 1.948 0.000 1 0 no 0.005 0 0
1 8 G Q2 20 no 100.0 100.0 1.907 1.907 0.000 1 0 no 0.024 0 0
1 9 G Q2 19 no 100.0 100.0 1.833 1.833 0.000 1 0 no 0.007 0 0
1 14 G Q5' 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 C Q4 13 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 C Q5' 6 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 16 U Q5' 12 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 A Q6 2 no 100.0 100.0 1.193 1.193 0.000 11 3 no 0.025 0 0
1 18 C Q4 1 no 100.0 100.0 1.884 1.884 0.000 14 3 no 0.026 0 0
1 20 C Q4 3 no 100.0 46.6 2.013 4.319 2.306 9 0 yes 1.953 6 8
1 20 C Q5' 18 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 C Q4 4 no 100.0 100.0 1.972 1.972 0.000 5 0 no 0.006 0 0
1 23 G Q2 11 no 100.0 100.0 1.870 1.870 0.000 2 0 no 0.009 0 0
1 25 G Q2 8 no 100.0 100.0 1.843 1.843 0.000 3 0 no 0.000 0 0
1 26 C Q4 17 no 100.0 100.0 2.348 2.348 0.000 1 0 no 0.000 0 0
1 27 C Q4 16 no 100.0 100.0 1.802 1.802 0.000 1 0 no 0.000 0 0
stop_
save_
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