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
	588563	2mvh	25268	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2mvh


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   0.834
    _Stereo_assign_list.Total_e_high_states  11.059
    _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  3 PHE QB 18 no 100.0   0.0 0.000 0.003 0.003  2  0 no 0.146 0 0 
       1  4 TYR QB 12 no  50.0  84.8 0.091 0.107 0.016  7  3 no 0.211 0 0 
       1  8 LEU QB  7 no  80.0  60.0 0.071 0.118 0.047 12  7 no 0.336 0 0 
       1  8 LEU QD  2 no 100.0  98.6 4.022 4.080 0.058 19 12 no 0.428 0 0 
       1  9 PRO QB 19 no  50.0  58.9 0.069 0.116 0.048  2  1 no 0.428 0 0 
       1  9 PRO QD  6 no 100.0  79.1 0.860 1.087 0.227 13  7 no 0.473 0 0 
       1  9 PRO QG 17 no  70.0  97.9 0.736 0.752 0.016  2  0 no 0.174 0 0 
       1 11 PHE QB  1 no  50.0   4.8 0.004 0.084 0.080 20  7 no 0.288 0 0 
       1 12 LEU QB  9 no 100.0 100.0 1.787 1.787 0.000  9  3 no 0.000 0 0 
       1 12 LEU QD 20 no 100.0   0.0 0.000 0.000 0.000  1  1 no 0.000 0 0 
       1 13 GLY QA 11 no  80.0  93.2 0.546 0.586 0.040  8  1 no 0.289 0 0 
       1 16 VAL QG  4 no 100.0   0.0 0.000 0.064 0.064 14  6 no 0.264 0 0 
       1 17 ARG QG 15 no 100.0   0.0 0.000 0.032 0.032  4  0 no 0.265 0 0 
       1 19 MET QB  5 no 100.0  88.1 0.576 0.654 0.078 13  0 no 0.280 0 0 
       1 19 MET QG  3 no 100.0   0.0 0.000 0.025 0.025 16  4 no 0.176 0 0 
       1 20 LEU QB 13 no 100.0 100.0 0.083 0.083 0.000  6  0 no 0.253 0 0 
       1 20 LEU QD 14 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1 23 PHE QB  8 no  20.0  54.9 0.009 0.017 0.008 10  0 no 0.348 0 0 
       1 24 ARG QB 16 no 100.0  88.6 0.185 0.208 0.024  3  1 no 0.215 0 0 
       1 24 ARG QG 10 no 100.0  94.6 1.187 1.255 0.068  8  1 no 0.353 0 0 
    stop_

save_

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