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
	472211	2rqt	11081	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2rqt


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      11.8
    _Stereo_assign_list.Deassign_count       4
    _Stereo_assign_list.Deassign_percentage  23.5
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   3.509
    _Stereo_assign_list.Total_e_high_states  107.690
    _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  4 VAL QG  1 no  100.0 100.0 12.555 12.560 0.005 108 19 no  0.079  0  0 
       1  7 ILE QG 11 yes  90.0  83.4  0.173  0.208 0.034   6  0 no  0.524  0  1 
       1 18 LEU QD  2 no  100.0  99.7  8.015  8.043 0.028  99  2 no  0.158  0  0 
       1 21 ILE QG 15 no   90.0  83.6  0.723  0.865 0.142   3  0 yes 1.238  2  2 
       1 25 VAL QG  8 no  100.0  99.9 12.980 12.990 0.010  57  0 no  0.213  0  0 
       1 26 ILE QG 10 no  100.0  97.5  1.977  2.027 0.050   7  1 no  0.249  0  0 
       1 27 ILE QG 13 yes  95.0  92.6  2.498  2.696 0.198   4  0 no  0.657  0  2 
       1 28 VAL QG  3 no  100.0 100.0 22.001 22.005 0.004  93  6 no  0.094  0  0 
       1 38 ILE QG  9 no  100.0  40.8  1.021  2.504 1.482   8  0 yes 1.217 10 31 
       1 41 ILE QG 12 no  100.0  96.6  0.146  0.151 0.005   5  1 no  0.274  0  0 
       1 50 VAL QG  6 no  100.0  99.9  6.879  6.887 0.008  72  0 no  0.194  0  0 
       1 53 VAL QG  4 no  100.0  96.7 15.042 15.558 0.516  81  7 yes 1.080  2 14 
       1 54 SER QB 16 no   60.0  29.4  0.155  0.528 0.373   3  1 no  0.627  0  5 
       1 56 VAL QG  5 no  100.0 100.0  9.640  9.642 0.002  78 18 no  0.056  0  0 
       1 58 ILE QG 14 no   40.0  79.0  0.083  0.105 0.022   4  1 no  0.876  0  3 
       1 59 LEU QD  7 no  100.0  99.9  9.774  9.781 0.007  63  0 no  0.180  0  0 
       1 60 SER QB 17 no   65.0  45.4  0.517  1.139 0.622   2  0 yes 1.502 10 15 
    stop_

save_

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