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
	615067	5uzd	30253	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_5uzd


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        24
    _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          10
    _Stereo_assign_list.Total_e_low_states   1.463
    _Stereo_assign_list.Total_e_high_states  62.861
    _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 DG Q2' 10 no 100.0 97.4 1.853 1.903 0.050 8 0 no 0.252 0 0 
       1  2 DC Q2' 17 no 100.0 98.2 5.034 5.126 0.092 7 0 no 0.200 0 0 
       1  3 DA Q2'  9 no 100.0 98.7 3.481 3.527 0.046 8 0 no 0.201 0 0 
       1  4 DT Q2'  3 no 100.0 96.8 2.108 2.177 0.069 9 0 no 0.193 0 0 
       1  5 DC Q2' 16 no 100.0 98.0 4.664 4.757 0.093 7 0 no 0.232 0 0 
       1  6 DG Q2' 21 no 100.0 99.4 3.113 3.131 0.018 5 0 no 0.114 0 0 
       1  7 DA Q2'  8 no 100.0 99.3 2.805 2.825 0.020 8 0 no 0.154 0 0 
       1  8 DT Q2'  2 no 100.0 95.4 3.126 3.276 0.150 9 0 no 0.309 0 0 
       1  9 DT Q2' 15 no 100.0 96.5 2.517 2.609 0.092 7 0 no 0.267 0 0 
       1 10 DG Q2' 19 no 100.0 97.2 1.810 1.861 0.052 6 0 no 0.235 0 0 
       1 11 DG Q2'  7 no 100.0 99.8 2.249 2.254 0.005 8 0 no 0.165 0 0 
       1 12 DC Q2' 23 no 100.0 96.7 1.257 1.299 0.042 3 0 no 0.217 0 0 
       2  1 DG Q2'  6 no 100.0 99.6 1.868 1.875 0.007 8 0 no 0.106 0 0 
       2  2 DC Q2' 14 no 100.0 99.3 3.607 3.632 0.024 7 0 no 0.189 0 0 
       2  3 DC Q2' 13 no 100.0 96.6 5.672 5.871 0.199 7 0 no 0.278 0 0 
       2  4 DA Q2' 18 no 100.0 98.9 1.973 1.996 0.022 6 0 no 0.176 0 0 
       2  5 DA Q2'  5 no 100.0 96.5 2.165 2.244 0.079 8 0 no 0.247 0 0 
       2  6 DT Q2'  1 no 100.0 97.7 2.857 2.924 0.067 9 0 no 0.282 0 0 
       2  7 DC Q2' 12 no 100.0 98.7 2.914 2.951 0.038 7 0 no 0.235 0 0 
       2  8 DG Q2' 22 no 100.0 96.0 0.770 0.802 0.032 4 0 no 0.158 0 0 
       2  9 DA Q2'  4 no 100.0 96.8 2.548 2.633 0.085 8 0 no 0.248 0 0 
       2 10 DT Q2' 11 no 100.0 93.8 1.566 1.669 0.104 7 0 no 0.265 0 0 
       2 11 DG Q2' 20 no 100.0 96.7 0.737 0.762 0.025 5 0 no 0.149 0 0 
       2 12 DC Q2' 24 no 100.0 93.1 0.704 0.756 0.052 2 0 no 0.231 0 0 
    stop_

save_

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