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
	615206	5uzi	30255	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_5uzi


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        23
    _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   1.563
    _Stereo_assign_list.Total_e_high_states  44.761
    _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  1 DC Q2' 12 no 100.0 97.7 1.943 1.990 0.046 7 0 no 0.194 0 0 
       1  2 DG Q2' 17 no 100.0 97.8 2.453 2.509 0.056 6 0 no 0.206 0 0 
       1  3 DA Q2'  7 no 100.0 96.3 2.829 2.938 0.109 8 0 no 0.275 0 0 
       1  4 DT Q2'  3 no 100.0 96.8 2.070 2.138 0.069 9 0 no 0.164 0 0 
       1  5 DT Q2' 11 no 100.0 93.9 1.387 1.477 0.090 7 0 no 0.278 0 0 
       1  6 DT Q2' 19 no 100.0 99.8 0.224 0.225 0.001 4 0 no 0.043 0 0 
       1  7 DT Q2' 16 no 100.0 92.2 2.164 2.347 0.183 6 0 no 0.294 0 0 
       1  8 DT Q2'  6 no 100.0 93.7 1.683 1.796 0.113 8 0 no 0.254 0 0 
       1  9 DT Q2' 15 no 100.0 93.2 0.850 0.913 0.062 6 0 no 0.279 0 0 
       1 10 DG Q2' 23 no 100.0 97.8 1.471 1.504 0.033 3 0 no 0.208 0 0 
       1 11 DG Q2'  5 no 100.0 96.7 2.347 2.428 0.081 8 0 no 0.237 0 0 
       1 12 DC Q2' 22 no 100.0 97.3 2.993 3.077 0.084 3 0 no 0.272 0 0 
       2  1 DG Q2' 10 no 100.0 96.3 0.893 0.927 0.034 7 0 no 0.155 0 0 
       2  2 DC Q2'  2 no 100.0 98.1 3.322 3.387 0.065 9 0 no 0.225 0 0 
       2  3 DC Q2'  9 no 100.0 98.5 2.674 2.715 0.041 7 0 no 0.224 0 0 
       2  5 DA Q2' 21 no 100.0 86.7 0.184 0.212 0.028 3 0 no 0.227 0 0 
       2  6 DA Q2' 18 no 100.0 97.4 2.546 2.614 0.068 4 0 no 0.207 0 0 
       2  7 DA Q2' 14 no 100.0 95.6 1.913 2.001 0.087 6 0 no 0.275 0 0 
       2  8 DA Q2' 13 no 100.0 98.0 1.870 1.909 0.039 6 0 no 0.279 0 0 
       2  9 DA Q2'  4 no 100.0 93.9 2.093 2.229 0.136 8 0 no 0.281 0 0 
       2 10 DT Q2'  1 no 100.0 96.4 1.904 1.975 0.071 9 0 no 0.298 0 0 
       2 11 DC Q2'  8 no 100.0 99.7 3.105 3.115 0.010 7 0 no 0.113 0 0 
       2 12 DG Q2' 20 no 100.0 82.4 0.276 0.336 0.059 3 0 no 0.220 0 0 
    stop_

save_

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