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
	435965	2k02	15634	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2k02


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        15
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      6.7
    _Stereo_assign_list.Deassign_count       6
    _Stereo_assign_list.Deassign_percentage  40.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   4.538
    _Stereo_assign_list.Total_e_high_states  28.414
    _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 LEU QD  6 no  100.0 100.0 7.633 7.635 0.002 12 4 no  0.181  0  0 
       1  7 VAL QG  1 no   65.0  22.1 0.170 0.772 0.602 21 8 yes 1.443  7 12 
       1 11 LEU QD  8 no   65.0  12.3 0.246 2.008 1.762  9 4 yes 2.304 13 13 
       1 13 LEU QD 15 no   85.0  84.1 0.470 0.558 0.089  3 0 no  0.764  0  3 
       1 15 GLY QA 11 yes 100.0 100.0 0.380 0.380 0.000  5 1 no  0.023  0  0 
       1 22 LEU QD  3 no   75.0  87.5 4.645 5.309 0.664 17 7 yes 1.818  5  7 
       1 26 LEU QD 14 no   65.0  94.9 1.268 1.336 0.068  3 0 no  0.689  0  2 
       1 32 LEU QD  4 no  100.0 100.0 1.141 1.141 0.000 16 4 no  0.016  0  0 
       1 37 LEU QD  2 no   55.0  60.9 0.609 1.001 0.391 18 6 yes 1.911  6 11 
       1 44 GLY QA 13 no  100.0   0.0 0.000 0.000 0.000  3 0 no  0.000  0  0 
       1 46 VAL QG  7 no   95.0  98.5 4.321 4.389 0.068 10 3 yes 1.162  1  1 
       1 47 VAL QG 10 no   65.0   0.3 0.000 0.011 0.010  6 0 no  0.205  0  0 
       1 57 LEU QD  9 no   50.0  47.4 0.391 0.825 0.433  7 2 yes 2.265  2  3 
       1 67 GLY QA 12 no   75.0  66.3 0.093 0.140 0.047  4 0 no  0.457  0  0 
       1 78 LEU QD  5 no  100.0  86.2 2.507 2.910 0.402 14 5 no  0.463  0  0 
    stop_

save_

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