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
	596813	2n6v	25783	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2n6v


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _Stereo_assign_list.Swap_count           3
    _Stereo_assign_list.Swap_percentage      15.8
    _Stereo_assign_list.Deassign_count       2
    _Stereo_assign_list.Deassign_percentage  10.5
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.625
    _Stereo_assign_list.Total_e_high_states  4.481
    _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 GLY QA  3 no   95.0  98.5 0.387 0.393 0.006 6 4 no  0.188 0  0 
       1  2 PRO QD 12 no  100.0  96.3 0.148 0.154 0.006 4 4 no  0.188 0  0 
       1  4 PRO QD  7 yes 100.0  98.4 0.184 0.187 0.003 5 0 no  0.154 0  0 
       1  6 VAL QG  6 no   55.0  35.1 0.010 0.028 0.018 5 0 no  0.284 0  0 
       1  7 GLY QA  5 no   55.0  56.3 0.005 0.009 0.004 5 0 no  0.288 0  0 
       1  8 LEU QB 16 no   90.0  21.1 0.006 0.031 0.024 3 0 no  0.522 0  1 
       1  8 LEU QD 15 no   95.0  60.4 0.000 0.000 0.000 3 0 no  0.071 0  0 
       1  9 ASP QB  1 no   85.0  69.0 0.511 0.741 0.230 8 0 yes 1.261 2  4 
       1 10 SER QB 11 no   60.0  43.9 0.030 0.068 0.038 4 0 no  0.395 0  0 
       1 12 SER QB  4 no   70.0  73.4 0.333 0.454 0.121 5 0 yes 1.178 1 11 
       1 13 GLY QA 10 no   85.0  86.0 0.044 0.052 0.007 4 0 no  0.311 0  0 
       1 14 GLN QG  9 no   75.0  68.5 0.091 0.132 0.042 4 0 no  0.953 0  3 
       1 15 TYR QB 14 yes 100.0 100.0 1.234 1.234 0.000 3 0 no  0.000 0  0 
       1 16 TRP QB  2 yes 100.0  99.0 0.831 0.840 0.008 7 0 no  0.227 0  0 
       1 18 GLN QB 13 no   65.0  24.5 0.035 0.144 0.109 3 0 no  0.666 0  3 
       1 18 GLN QE 19 no  100.0   0.0 0.000 0.000 0.000 1 0 no  0.000 0  0 
       1 19 HIS QB 17 no  100.0   0.0 0.000 0.006 0.006 2 0 no  0.314 0  0 
       1 21 PRO QD  8 no   20.0  68.2 0.006 0.008 0.003 4 0 no  0.160 0  0 
       1 22 LEU QD 18 no  100.0   0.0 0.000 0.000 0.000 1 0 no  0.000 0  0 
    stop_

save_

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