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
	524158	2ldi	17668	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2ldi


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      12.5
    _Stereo_assign_list.Deassign_count       13
    _Stereo_assign_list.Deassign_percentage  81.3
    _Stereo_assign_list.Model_count          30
    _Stereo_assign_list.Total_e_low_states   27.348
    _Stereo_assign_list.Total_e_high_states  72.986
    _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 LEU QD  7 no   73.3 43.3  1.913  4.415 2.501 15 1 yes 2.509 21 44 
       1  9 VAL QG 10 no   60.0 64.0  3.799  5.937 2.138 12 1 yes 3.344 41 87 
       1 11 GLY QA 16 no   43.3 21.6  0.033  0.153 0.120  1 0 no  0.862  0  3 
       1 25 LEU QD  8 no   83.3 55.8  6.244 11.197 4.953 14 3 yes 4.158 25 41 
       1 28 LEU QD  4 no   83.3 81.1  1.053  1.298 0.245 16 1 yes 1.245  1  5 
       1 30 GLY QA 14 no   86.7 26.1  0.010  0.037 0.027  6 5 no  0.641  0  2 
       1 31 VAL QG  2 no   70.0 21.7  1.208  5.570 4.362 17 2 yes 3.729 39 77 
       1 36 VAL QG  6 no   60.0 61.5  1.879  3.057 1.178 16 2 yes 2.651  8 24 
       1 38 VAL QG  9 yes  93.3 45.4  3.485  7.675 4.190 13 4 yes 3.393 44 78 
       1 41 GLY QA 13 no  100.0 51.0  2.923  5.726 2.803  6 3 yes 1.154  1 31 
       1 43 LEU QD  3 no  100.0 96.0  3.740  3.897 0.157 17 5 yes 1.027  1  2 
       1 45 VAL QG  1 yes 100.0 94.1 12.354 13.132 0.778 22 4 yes 1.052  1 39 
       1 52 VAL QG  5 no  100.0 74.7  5.436  7.272 1.837 16 2 yes 1.828 23 59 
       1 64 LEU QD 11 no   53.3 35.1  0.746  2.123 1.377 10 0 yes 2.444 22 31 
       1 65 GLY QA 15 no  100.0  0.0  0.000  0.000 0.000  1 0 no  0.000  0  0 
       1 68 LEU QD 12 no   70.0 54.4  0.815  1.498 0.683  9 1 yes 1.868  5 12 
    stop_

save_

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