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
	450296	2pru	5377	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2pru


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      5.0
    _Stereo_assign_list.Deassign_count       8
    _Stereo_assign_list.Deassign_percentage  40.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   47.329
    _Stereo_assign_list.Total_e_high_states  168.697
    _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 14 PHE QD 16 no   90.0 100.0  8.067  8.067  0.000  4 0 no  0.022  0  0 
       1 14 PHE QE 15 no   90.0 100.0 11.904 11.906  0.002  4 0 no  0.062  0  0 
       1 17 TYR QD  8 no  100.0   0.0  0.000  0.000  0.000  6 0 no  0.000  0  0 
       1 73 PHE QD  2 no   60.0  82.0  9.315 11.367  2.051 22 0 yes 3.337 42 92 
       1 73 PHE QE  4 no   70.0  95.8 18.167 18.969  0.802 18 0 yes 4.051 58 64 
       1 76 PHE QD  6 no   60.0  23.5  5.193 22.139 16.946  8 0 yes 4.420 48 48 
       1 76 PHE QE 14 no   50.0  66.8  0.248  0.371  0.123  4 0 no  0.772  0 12 
       1 88 PHE QD 20 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.000  0  0 
       1 88 PHE QE 19 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.000  0  0 
       2 14 PHE QD 13 no   90.0 100.0  8.169  8.169  0.000  4 0 no  0.026  0  0 
       2 14 PHE QE 12 no   90.0 100.0 11.989 11.990  0.002  4 0 no  0.061  0  0 
       2 17 TYR QD  7 no  100.0   0.0  0.000  0.000  0.000  6 0 no  0.000  0  0 
       2 70 PHE QE 11 yes  85.0  91.5  9.273 10.138  0.865  4 0 yes 2.268  4  6 
       2 73 PHE QD  1 no   60.0  81.7  9.235 11.298  2.063 22 0 yes 3.342 38 92 
       2 73 PHE QE  3 no   70.0  95.7 18.075 18.882  0.807 18 0 yes 4.054 58 64 
       2 76 PHE QD  5 no   65.0  36.6  8.724 23.833 15.108  8 0 yes 4.426 42 42 
       2 76 PHE QE 10 no   50.0  68.7  0.256  0.373  0.117  4 0 no  0.759  0 12 
       2 87 PHE QE  9 no   40.0  24.6  2.753 11.196  8.443  4 0 yes 3.908 28 32 
       2 88 PHE QD 18 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.000  0  0 
       2 88 PHE QE 17 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.000  0  0 
    stop_

save_

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