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
	390901	1ovq	5758	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1ovq


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _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          25
    _Stereo_assign_list.Total_e_low_states   0.165
    _Stereo_assign_list.Total_e_high_states  11.359
    _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 MET QB 19 no  92.0  99.6 0.081 0.082 0.000  1 0 no 0.064 0 0 
       1   5 LEU QD  5 no 100.0  99.7 3.777 3.788 0.011 18 1 no 0.175 0 0 
       1   6 LEU QD  4 no  88.0  96.5 0.678 0.702 0.024 19 7 no 0.186 0 0 
       1  17 VAL QG  6 no 100.0  40.6 0.023 0.056 0.033 17 4 no 0.208 0 0 
       1  19 VAL QG  2 no 100.0  99.6 3.801 3.818 0.017 26 7 no 0.182 0 0 
       1  21 GLN QE 18 no  64.0  99.9 0.482 0.483 0.001  1 0 no 0.091 0 0 
       1  30 LEU QD 11 no 100.0  97.0 1.057 1.090 0.033 11 4 no 0.208 0 0 
       1  48 LEU QD 10 no 100.0  97.6 0.299 0.306 0.007 12 2 no 0.186 0 0 
       1  49 LEU QD  8 no  92.0  99.1 0.203 0.205 0.002 14 0 no 0.158 0 0 
       1  59 VAL QG  3 no  28.0  80.6 0.006 0.007 0.001 20 1 no 0.113 0 0 
       1  61 LEU QD 17 no  80.0  37.8 0.001 0.002 0.001  2 0 no 0.141 0 0 
       1  63 LEU QD 16 no  56.0 100.0 0.138 0.138 0.000  2 0 no 0.000 0 0 
       1  64 ASN QD 14 no   8.0 100.0 0.003 0.003 0.000  4 0 no 0.000 0 0 
       1  89 VAL QG  7 no 100.0   0.0 0.000 0.000 0.000 15 0 no 0.029 0 0 
       1  91 VAL QG  9 no  56.0  99.0 0.085 0.086 0.001 13 1 no 0.097 0 0 
       1  93 LEU QD 13 no  76.0 100.0 0.022 0.022 0.000  8 0 no 0.000 0 0 
       1 101 VAL QG 15 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 127 VAL QG 12 no 100.0 100.0 0.517 0.517 0.000  8 0 no 0.011 0 0 
       1 130 LEU QD  1 no  20.0  38.6 0.021 0.053 0.033 27 1 no 0.231 0 0 
    stop_

save_

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