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
	570759	2m7c	19180	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2m7c


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       8
    _Stereo_assign_list.Deassign_percentage  50.0
    _Stereo_assign_list.Model_count          32
    _Stereo_assign_list.Total_e_low_states   7.482
    _Stereo_assign_list.Total_e_high_states  70.911
    _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 PRO QB 13 no 100.0  90.4  1.557  1.722 0.164  7  3 no  0.617 0 14 
       1  2 PRO QD  9 no  87.5  60.4  0.360  0.595 0.236  9  5 no  0.617 0 14 
       1  2 PRO QG 16 no 100.0 100.0  0.247  0.247 0.000  3  3 no  0.000 0  0 
       1  3 PRO QB  3 no  43.8   5.8  0.083  1.418 1.336 14  9 yes 3.511 4 35 
       1  3 PRO QD  7 no 100.0  96.4  0.888  0.921 0.033 10  4 no  0.266 0  0 
       1  3 PRO QG 15 no 100.0 100.0  0.314  0.314 0.000  5  5 no  0.438 0  0 
       1  4 PRO QB  8 no 100.0  99.3  2.640  2.657 0.017  9  3 no  0.393 0  0 
       1  4 PRO QD  2 no 100.0  79.2  2.129  2.688 0.559 15 11 yes 2.066 1 32 
       1  4 PRO QG 10 no 100.0  83.3  1.441  1.729 0.288  9  6 yes 1.872 1 65 
       1 10 TYR QD 12 no  96.9  95.3 21.195 22.249 1.054  8  6 yes 1.889 7 60 
       1 10 TYR QE 14 no  96.9  93.5 17.679 18.908 1.228  5  4 yes 1.865 7 53 
       1 13 TRP QB  4 no 100.0  99.8  2.913  2.919 0.006 13  1 no  0.201 0  0 
       1 14 LEU QB  5 no 100.0  84.5  2.176  2.574 0.398 11  2 yes 0.860 0 64 
       1 14 LEU QD  1 no 100.0  85.2  8.110  9.519 1.409 15  6 yes 1.758 2 94 
       1 18 GLY QA  6 no  78.1  18.9  0.175  0.929 0.754 10  0 yes 0.743 0 37 
       1 19 TRP QB 11 no 100.0 100.0  1.522  1.522 0.000  8  0 no  0.039 0  0 
    stop_

save_

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