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
	548636	2rsw	21019	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2rsw


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        15
    _Stereo_assign_list.Swap_count           3
    _Stereo_assign_list.Swap_percentage      20.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   21.104
    _Stereo_assign_list.Total_e_high_states  234.820
    _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  2 TYR QB 14 no  100.0   0.0  0.000  0.000  0.000  1 0 no 0.000 0 0 
       1  2 TYR QD  3 yes 100.0 100.0 37.488 37.490  0.002  6 5 no 0.070 0 0 
       1  2 TYR QE 12 yes 100.0 100.0  2.212  2.212  0.000  2 1 no 0.000 0 0 
       1  4 PHE QB 13 no  100.0 100.0  0.702  0.702  0.000  2 2 no 0.000 0 0 
       1  4 PHE QD  1 yes 100.0  99.6 82.709 83.035  0.326 10 5 no 0.347 0 0 
       1  5 MET QB  5 no  100.0   0.0  0.000  0.040  0.040  3 0 no 0.145 0 0 
       1  6 TRP QB  2 no  100.0  57.0 27.017 47.390 20.373  7 2 no 0.070 0 0 
       1 10 TYR QB 10 no  100.0  93.6  0.401  0.428  0.027  2 0 no 0.181 0 0 
       1 10 TYR QD  4 no  100.0  99.4 36.567 36.800  0.234  5 0 no 0.433 0 0 
       1 10 TYR QE  9 no  100.0 100.0 14.253 14.253  0.000  2 0 no 0.001 0 0 
       1 12 PHE QB  6 no  100.0  96.0  2.271  2.365  0.093  3 1 no 0.226 0 0 
       1 12 PHE QD 15 no  100.0 100.0  3.722  3.722  0.000  1 1 no 0.000 0 0 
       1 12 PHE QE 11 no  100.0 100.0  5.680  5.680  0.000  2 1 no 0.000 0 0 
       1 14 ASP QB  8 no  100.0   0.0  0.000  0.000  0.000  2 0 no 0.000 0 0 
       1 16 GLU QB  7 no  100.0  98.7  0.695  0.704  0.009  2 0 no 0.094 0 0 
    stop_

save_

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