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
	651796	7jvf	30713	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_7jvf


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _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          20
    _Stereo_assign_list.Total_e_low_states   0.582
    _Stereo_assign_list.Total_e_high_states  36.055
    _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 ILE QG 14 no 100.0   0.0  0.000  0.012 0.012  4  4 no 0.307 0 0 
       1  6 PRO QB  6 no 100.0  95.9  0.856  0.893 0.037 10  6 no 0.313 0 0 
       1  6 PRO QD  3 no  95.0  82.3  0.621  0.754 0.133 13  6 no 0.898 0 2 
       1  6 PRO QG 16 no  90.0  84.5  0.223  0.263 0.041  1  0 no 0.408 0 0 
       1  8 LEU QD 11 no 100.0  99.6  4.269  4.285 0.015  5  1 no 0.288 0 0 
       1  9 MET QB  5 no  90.0  89.7  0.287  0.320 0.033 10  0 no 0.290 0 0 
       1  9 MET QG  4 no  45.0  96.9  0.428  0.442 0.014 11  0 no 0.222 0 0 
       1 11 GLY QA  8 no  25.0  84.6  0.020  0.023 0.004  7  5 no 0.115 0 0 
       1 12 CYS QB  1 no  55.0  75.4  0.135  0.179 0.044 21  8 no 0.345 0 0 
       1 13 GLY QA 15 no 100.0 100.0  0.045  0.045 0.000  2  1 no 0.318 0 0 
       1 14 TRP QB 10 no 100.0   0.0  0.000  0.011 0.011  6  4 no 0.139 0 0 
       1 15 LEU QD  2 no 100.0  99.0 23.227 23.454 0.227 21 10 no 0.898 0 2 
       1 17 GLY QA 13 no 100.0  99.7  1.196  1.199 0.004  4  2 no 0.187 0 0 
       1 19 CYS QB  7 no 100.0 100.0  0.003  0.003 0.000  7  5 no 0.115 0 0 
       1 20 VAL QG 12 no  95.0  99.9  3.401  3.405 0.004  4  0 no 0.126 0 0 
       1 21 ARG QB  9 no  85.0  99.5  0.763  0.766 0.004  6  0 no 0.127 0 0 
    stop_

save_

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