NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	cing	in_recoord	stage	program	type	subtype	subsubtype
	390222	1odp	cing	recoord	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1odp


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      5.3
    _Stereo_assign_list.Deassign_count       2
    _Stereo_assign_list.Deassign_percentage  10.5
    _Stereo_assign_list.Model_count          5
    _Stereo_assign_list.Total_e_low_states   0.532
    _Stereo_assign_list.Total_e_high_states  7.494
    _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  1 TYR QB  9 no  100.0   0.0 0.000 0.000 0.000 6 0 no  0.025 0 0 
       1  2 SER QB  8 no   80.0 100.0 0.109 0.109 0.000 6 0 no  0.002 0 0 
       1  4 GLU QG 14 no  100.0  89.9 0.011 0.012 0.001 4 0 no  0.147 0 0 
       1  5 LEU QD  4 no   40.0  13.6 0.029 0.216 0.186 7 0 no  0.821 0 1 
       1  6 ARG QB  2 no  100.0  25.7 0.001 0.003 0.002 8 0 no  0.043 0 0 
       1  7 GLN QG 13 no  100.0 100.0 0.012 0.012 0.000 4 0 no  0.244 0 0 
       1  8 ARG QB  7 no  100.0 100.0 2.450 2.450 0.000 6 0 no  0.012 0 0 
       1  9 LEU QD 18 no   60.0 100.0 0.104 0.104 0.000 3 0 no  0.000 0 0 
       1 12 ARG QB  1 no  100.0  99.9 1.228 1.230 0.002 9 0 no  0.060 0 0 
       1 12 ARG QD  6 no   40.0  32.6 0.001 0.004 0.002 6 0 no  0.103 0 0 
       1 12 ARG QG 12 no   40.0 100.0 0.000 0.000 0.000 4 0 no  0.000 0 0 
       1 14 GLU QB  3 no  100.0  99.8 1.394 1.398 0.003 7 0 no  0.053 0 0 
       1 14 GLU QG  5 no  100.0   1.1 0.000 0.001 0.001 6 0 no  0.062 0 0 
       1 17 LYS QB 11 yes 100.0 100.0 0.842 0.842 0.000 4 0 no  0.000 0 0 
       1 17 LYS QG 10 no   20.0   9.2 0.023 0.253 0.230 4 0 yes 1.124 1 1 
       1 18 GLU QB 17 no  100.0  87.7 0.001 0.001 0.000 3 0 no  0.044 0 0 
       1 18 GLU QG 16 no  100.0   0.0 0.000 0.000 0.000 3 0 no  0.000 0 0 
       1 19 ASN QB 15 no   60.0  88.0 0.756 0.859 0.103 3 0 yes 1.326 3 3 
       1 20 GLY QA 19 no  100.0   0.0 0.000 0.000 0.000 2 0 no  0.000 0 0 
    stop_

save_

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