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
	556127	2m34	18944	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2m34


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _Stereo_assign_list.Swap_count           7
    _Stereo_assign_list.Swap_percentage      36.8
    _Stereo_assign_list.Deassign_count       7
    _Stereo_assign_list.Deassign_percentage  36.8
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   17.945
    _Stereo_assign_list.Total_e_high_states  148.921
    _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  9 no   85.0  79.2 13.297 16.796 3.500 11  4 yes 2.535 16 18 
       1 18 GLN QE  8 no   85.0  95.1  0.486  0.511 0.025 13 10 no  0.282  0  0 
       1 19 LEU QD  6 yes 100.0  99.9 11.931 11.945 0.014 21  7 no  0.102  0  0 
       1 20 LEU QD 10 no   80.0  59.4  0.964  1.622 0.658 10  3 yes 1.946  4  5 
       1 22 LEU QD  3 yes 100.0  86.4 18.979 21.959 2.980 30 13 yes 2.430  5  7 
       1 32 LEU QD  2 no   60.0  27.2  1.147  4.211 3.064 32 13 yes 2.534 15 80 
       1 34 LEU QD 16 no   95.0  91.5  0.236  0.258 0.022  4  1 no  0.663  0  1 
       1 39 GLN QE 17 no   60.0  91.9  0.034  0.037 0.003  2  0 no  0.108  0  0 
       1 44 LEU QD  5 yes  80.0  72.4  5.725  7.909 2.184 26  7 yes 2.015 13 31 
       1 46 LEU QD  4 yes 100.0  80.6 10.811 13.410 2.599 29 17 yes 3.506  9 10 
       1 49 VAL QG  7 no  100.0  96.3 11.854 12.306 0.452 15  6 no  0.391  0  0 
       1 50 GLN QE 15 yes  75.0  94.3  0.491  0.520 0.029  6  5 no  0.391  0  0 
       1 51 VAL QG  1 no  100.0  94.7 39.604 41.815 2.211 32 12 yes 1.224  2 10 
       1 55 PHE QE 11 yes 100.0  98.5 13.288 13.485 0.197 10  4 no  0.076  0  0 
       1 56 GLN QE 13 no   70.0  99.6  1.090  1.095 0.004  7  5 no  0.086  0  0 
       1 57 ASN QD 12 yes 100.0  99.7  1.038  1.041 0.003  8  1 no  0.093  0  0 
       1 68 GLY QA 19 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1 69 ASN QD 18 no   10.0 100.0  0.001  0.001 0.000  1  0 no  0.000  0  0 
       1 70 VAL QG 14 no   95.0  93.8  0.000  0.000 0.000  6  0 no  0.072  0  0 
    stop_

save_

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