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
	397740	1t1p	1344	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1t1p


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      5.6
    _Stereo_assign_list.Deassign_count       5
    _Stereo_assign_list.Deassign_percentage  27.8
    _Stereo_assign_list.Model_count          15
    _Stereo_assign_list.Total_e_low_states   201.806
    _Stereo_assign_list.Total_e_high_states  246.712
    _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  4 GLU QB 13 no  100.0   0.0  0.000  58.449 58.449  6  4 yes 5.637 30 30 
       2  4 GLN QB 18 no   86.7  99.5  0.097   0.098  0.001  1  0 no  0.088  0  0 
       2  6 LEU QB 12 no   93.3  95.4  0.650   0.682  0.031  7  4 no  0.285  0  0 
       2  6 LEU QD  9 no   80.0 100.0  0.002   0.002  0.000 10  4 no  0.000  0  0 
       2  7 CYS QB 17 no  100.0   0.0  0.000   0.000  0.000  2  2 no  0.000  0  0 
       2 10 ASP QB 15 no  100.0 100.0  0.830   0.830  0.000  4  0 no  0.004  0  0 
       2 11 LEU QB 10 no  100.0 100.0  0.396   0.396  0.000  7  0 no  0.024  0  0 
       2 11 LEU QD  2 no  100.0  98.9  1.812   1.832  0.020 18  8 no  0.337  0  0 
       2 13 GLU QB  8 no   26.7  59.1  0.008   0.013  0.005 10  4 no  0.100  0  0 
       2 15 LEU QB  7 no  100.0  20.2  0.614   3.034  2.420 12  4 yes 1.667 18 27 
       2 15 LEU QD  1 no  100.0  29.3 39.332 134.095 94.763 25 10 yes 6.378 64 70 
       2 16 TYR QB  4 no  100.0   0.0  0.000  33.110 33.110 16  4 yes 5.151 30 30 
       2 17 LEU QB  5 no   66.7  99.9  0.020   0.020  0.000 13  4 no  0.016  0  0 
       2 17 LEU QD  3 no  100.0   0.0  0.000   0.000  0.000 16  4 no  0.000  0  0 
       2 18 VAL QG  6 no   93.3 100.0  0.052   0.052  0.000 12  2 no  0.000  0  0 
       2 19 CYS QB 11 yes  86.7   7.2  1.015  14.021 13.006  7  2 yes 4.215 15 15 
       2 21 GLU QB 16 no  100.0  99.9  0.079   0.079  0.000  2  0 no  0.020  0  0 
       2 22 ARG QB 14 no  100.0   0.0  0.000   0.000  0.000  4  0 no  0.000  0  0 
    stop_

save_

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