NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type	subtype	subsubtype
	600827	2n13	25545	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2n13


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        10
    _Stereo_assign_list.Swap_count           5
    _Stereo_assign_list.Swap_percentage      50.0
    _Stereo_assign_list.Deassign_count       10
    _Stereo_assign_list.Deassign_percentage  100.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   1645.289
    _Stereo_assign_list.Total_e_high_states  1841.084
    _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 27 LEU QD  5 yes 100.0 15.9 19.174 120.921 101.747  4  3 yes  7.814  80  80 
       1 33 GLU QG 10 no   45.0  2.8  2.440  85.615  83.175  1  1 yes  9.136  20  20 
       1 40 LYS QD  1 no   80.0 11.2 57.868 518.066 460.198 10 10 yes 10.081 200 200 
       1 40 LYS QG  9 yes  90.0 14.5  9.650  66.652  57.002  1  1 yes  7.242  20  20 
       2  8 LEU QB  7 no  100.0  0.0  0.000 115.296 115.296  2  0 yes  8.643  40  40 
       2  8 LEU QD  6 no   45.0  1.2  1.417 117.303 115.886  3  0 yes  8.790  60  60 
       2 68 HIS QB  8 yes 100.0 19.3 20.516 106.130  85.615  1  1 yes 10.546  20  20 
       2 70 VAL QG  4 yes 100.0 23.5 42.545 180.982 138.437  5  2 yes  8.326 100 100 
       2 71 LEU QD  3 yes  90.0 12.1 34.785 286.869 252.085  6  6 yes  9.957 120 120 
       2 73 LEU QD  2 no   70.0  3.0  7.400 243.249 235.848  7  6 yes 11.849 140 140 
    stop_

save_

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