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
	428394	2i85	7220	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2i85


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      10.5
    _Stereo_assign_list.Deassign_count       10
    _Stereo_assign_list.Deassign_percentage  52.6
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   17.614
    _Stereo_assign_list.Total_e_high_states  52.457
    _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   5 VAL QG 14 no   30.0  14.3  0.115  0.807 0.692  7 1 yes 0.906  0 11 
       1   6 LEU QD 19 no   40.0  79.1  0.195  0.246 0.051  3 0 no  0.688  0  1 
       1  24 LEU QD  7 no   40.0  15.1  0.342  2.268 1.925 14 6 yes 1.826  8 12 
       1  25 VAL QG 16 yes 100.0 100.0  0.113  0.113 0.000  6 0 no  0.000  0  0 
       1  26 LEU QD  6 no   90.0  86.1  1.039  1.207 0.168 15 5 yes 1.199  1  1 
       1  34 LEU QD 12 no   70.0  41.1  2.297  5.583 3.287  9 2 yes 2.393 14 14 
       1  41 VAL QG  8 no   60.0  43.4  3.341  7.697 4.355 13 1 yes 2.245 28 31 
       1  46 VAL QG 17 no   70.0  34.2  0.128  0.373 0.245  6 1 no  0.823  0  6 
       1  54 VAL QG  1 no  100.0  93.2  5.075  5.447 0.372 26 6 no  0.762  0  4 
       1  57 VAL QG  9 no   40.0  24.6  0.273  1.110 0.837 12 0 yes 1.616  4  6 
       1  74 LEU QD 18 no   90.0  92.5  5.499  5.945 0.446  5 3 no  0.903  0  3 
       1  75 LEU QD  2 no   60.0  40.5  1.207  2.977 1.770 26 7 yes 2.163  9 24 
       1  97 LEU QD 13 no   80.0  19.5  0.031  0.158 0.127  7 1 no  0.680  0  4 
       1 100 LEU QD  4 no   90.0  59.0  0.953  1.616 0.663 15 0 yes 1.525  4  4 
       1 118 LEU QD  5 no   10.0   0.7  0.000  0.063 0.063 15 4 no  0.539  0  1 
       1 121 LEU QD 11 yes  90.0  88.1  0.478  0.543 0.064 12 3 no  0.796  0  1 
       1 128 VAL QG  3 no   90.0  88.9  3.368  3.787 0.419 19 3 yes 1.594  1  3 
       1 137 LEU QD 10 no   80.0  82.9 10.351 12.480 2.129 12 3 yes 2.029  6 10 
       1 140 VAL QG 15 no   30.0  99.4  0.039  0.040 0.000  6 0 no  0.048  0  0 
    stop_

save_

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