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
	586117	2mjc	19716	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2mjc


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        13
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      7.7
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          15
    _Stereo_assign_list.Total_e_low_states   4.011
    _Stereo_assign_list.Total_e_high_states  18.152
    _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  3 VAL QG  2 no  100.0 100.0 1.040 1.041 0.000 25 0 no 0.027 0 0 
       1  5 CYS QB  3 no  100.0  99.8 0.661 0.662 0.002 24 0 no 0.081 0 0 
       1  8 CYS QB  7 no   73.3  27.8 1.437 5.173 3.736 17 3 no 0.114 0 0 
       1  9 LYS QB  8 no  100.0   1.8 0.000 0.016 0.016 14 0 no 0.190 0 0 
       1 11 ASP QB 12 no   73.3  98.7 0.457 0.463 0.006  1 0 no 0.167 0 0 
       1 12 HIS QB  9 no  100.0  99.3 0.623 0.628 0.004 14 4 no 0.168 0 0 
       1 13 TRP QB  4 no  100.0  99.3 0.378 0.381 0.003 19 2 no 0.108 0 0 
       1 16 ARG QB  5 no    6.7  59.8 0.006 0.010 0.004 19 6 no 0.168 0 0 
       1 17 CYS QB  1 no  100.0  99.8 4.204 4.214 0.010 28 0 no 0.155 0 0 
       1 19 TYR QB  6 no   73.3  92.7 0.023 0.025 0.002 17 2 no 0.114 0 0 
       1 19 TYR QE 13 yes 100.0 100.0 5.165 5.165 0.000  1 1 no 0.000 0 0 
       1 21 ASP QB 10 no  100.0  38.9 0.145 0.374 0.229  8 0 no 0.496 0 0 
       1 23 LEU QD 11 no  100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
    stop_

save_

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