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
	555195	2lm0	18094	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2lm0


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       15
    _Stereo_assign_list.Deassign_percentage  83.3
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   77.761
    _Stereo_assign_list.Total_e_high_states  232.326
    _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  25 LEU QD  9 no  90.0 57.8  1.132  1.957  0.825 26 2 yes 1.670  2  6 
       1  27 VAL QG  4 no 100.0 92.6  7.688  8.300  0.612 31 5 yes 0.853  0  9 
       1  31 LEU QD 16 no  50.0 30.7  3.049  9.917  6.868 16 0 yes 2.422 21 41 
       1  33 LEU QD 17 no  90.0 67.5  4.905  7.263  2.358 15 0 yes 2.762  7  8 
       1  34 LEU QD  2 no  70.0 33.2  9.499 28.623 19.123 41 4 yes 4.315 32 50 
       1  64 LEU QD 10 no 100.0 94.7  5.720  6.039  0.319 22 1 no  0.970  0  4 
       1  65 VAL QG 13 no 100.0 99.9  3.989  3.994  0.005 19 2 no  0.104  0  0 
       1  67 LEU QD 14 no 100.0 75.6  3.528  4.666  1.138 17 2 yes 1.013  4 12 
       1  71 LEU QD 11 no 100.0 58.4  5.999 10.270  4.271 21 5 yes 2.244 11 16 
       1  74 LEU QD 15 no  70.0 21.8  2.148  9.841  7.693 16 0 yes 5.007 12 16 
       1  80 LEU QD 12 no  30.0  6.9  0.716 10.442  9.725 19 0 yes 3.439 17 21 
       1  84 VAL QG  1 no 100.0 85.1 36.413 42.785  6.372 51 4 yes 2.370 16 43 
       1  86 LEU QD 18 no 100.0 72.4  3.063  4.231  1.169 14 0 yes 2.219  3  4 
       1 104 LEU QD  8 no 100.0 90.6 26.877 29.672  2.795 27 3 yes 1.563 10 24 
       1 107 LEU QD  5 no 100.0 71.3  6.426  9.018  2.592 30 0 yes 1.277 15 26 
       1 112 VAL QG  7 no 100.0 98.2 16.208 16.505  0.297 29 3 no  0.574  0  4 
       1 115 LEU QD  3 no 100.0 72.5 11.662 16.093  4.431 36 2 yes 1.886 16 22 
       1 119 LEU QD  6 no  90.0 43.6  5.544 12.710  7.166 29 1 yes 2.933 17 29 
    stop_

save_

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