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
	407149	1y1c	6387	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1y1c


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _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   0.322
    _Stereo_assign_list.Total_e_high_states  22.302
    _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  8 CYS QB  6 no 100.0 98.6 0.597 0.605 0.008 14 4 no 0.120 0 0 
       1 10 MET QB 17 no 100.0 99.9 0.967 0.968 0.001  5 0 no 0.106 0 0 
       1 13 ASP QB 15 no 100.0  0.0 0.000 0.000 0.000  7 0 no 0.017 0 0 
       1 15 VAL QG  9 no 100.0  0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 
       1 16 CYS QB  1 no 100.0 95.8 2.081 2.172 0.091 21 2 no 0.202 0 0 
       1 23 TYR QB  3 no 100.0 99.4 3.096 3.113 0.017 17 2 no 0.164 0 0 
       1 25 ASN QD 12 no 100.0  0.0 0.000 0.006 0.006  8 0 no 0.132 0 0 
       1 27 CYS QB  4 no 100.0 99.7 2.260 2.266 0.006 16 4 no 0.121 0 0 
       1 28 MET QB  2 no 100.0 98.7 5.955 6.031 0.076 18 0 no 0.289 0 0 
       1 29 LEU QB  5 no 100.0 93.0 0.730 0.785 0.055 15 2 no 0.219 0 0 
       1 29 LEU QD  8 no 100.0  0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 
       1 30 LEU QB 11 no 100.0 99.8 4.158 4.165 0.007  8 0 no 0.097 0 0 
       1 36 SER QB 14 no   0.0  0.0 0.000 0.003 0.003  7 0 no 0.091 0 0 
       1 42 LEU QB 13 no 100.0 97.2 0.995 1.024 0.028  7 0 no 0.186 0 0 
       1 42 LEU QD 10 no 100.0  0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 
       1 43 VAL QG  7 no 100.0  0.0 0.000 0.000 0.000 12 0 no 0.038 0 0 
       1 48 CYS QB 16 no 100.0 98.1 1.139 1.161 0.022  7 2 no 0.166 0 0 
    stop_

save_

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