NMR Restraints Grid

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

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	368665	1axl	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1axl


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _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          6
    _Stereo_assign_list.Total_e_low_states   0.316
    _Stereo_assign_list.Total_e_high_states  12.255
    _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 DC Q2'  6 no 100.0 100.0 0.510 0.510 0.000 7 0 no 0.010 0 0 
       1  2 DC Q2' 11 no 100.0  99.9 1.361 1.363 0.002 6 0 no 0.047 0 0 
       1  3 DA Q2' 18 no 100.0  96.5 0.850 0.881 0.030 4 0 no 0.222 0 0 
       1  4 DT Q2'  5 no 100.0  99.3 0.441 0.444 0.003 7 0 no 0.089 0 0 
       1  5 DC Q2' 17 no 100.0 100.0 0.830 0.830 0.000 4 0 no 0.000 0 0 
       1  6 DG Q2' 14 no  83.3  80.0 0.111 0.138 0.028 5 0 no 0.214 0 0 
       1  7 DC Q2' 10 no 100.0  53.9 0.023 0.042 0.019 6 0 no 0.251 0 0 
       1  8 DT Q2' 16 no 100.0  99.2 0.621 0.626 0.005 4 0 no 0.146 0 0 
       1  9 DA Q2'  3 no 100.0  99.5 1.326 1.333 0.007 8 0 no 0.096 0 0 
       1 10 DC Q2'  4 no 100.0  99.5 1.427 1.434 0.007 7 0 no 0.107 0 0 
       2  1 DG Q2'  9 no 100.0 100.0 0.511 0.511 0.000 6 0 no 0.000 0 0 
       2  2 DG Q2' 13 no 100.0  86.4 0.616 0.712 0.097 5 0 no 0.290 0 0 
       2  3 DT Q2'  8 no 100.0  97.4 0.567 0.582 0.015 6 0 no 0.213 0 0 
       2  4 DA Q2'  2 no 100.0  98.3 0.797 0.810 0.014 8 0 no 0.153 0 0 
       2  6 DG Q2' 15 no 100.0  65.1 0.036 0.055 0.019 4 0 no 0.181 0 0 
       2  7 DA Q2' 12 no 100.0  97.7 0.375 0.384 0.009 5 0 no 0.159 0 0 
       2  8 DT Q2'  1 no 100.0  92.2 0.701 0.760 0.059 8 0 no 0.295 0 0 
       2  9 DG Q2' 19 no 100.0 100.0 0.048 0.048 0.000 2 0 no 0.006 0 0 
       2 10 DG Q2'  7 no 100.0  99.8 0.789 0.791 0.002 6 0 no 0.097 0 0 
    stop_

save_

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