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
	597449	2mx0	25380	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2mx0


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      23.5
    _Stereo_assign_list.Deassign_count       10
    _Stereo_assign_list.Deassign_percentage  58.8
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   50.747
    _Stereo_assign_list.Total_e_high_states  118.635
    _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  6 VAL QG  1 no  100.0  99.5 17.428 17.509  0.081 24 2 no  0.550  0   1 
       1  7 LEU QD  6 no   85.0  75.3  5.506  7.313  1.807 10 1 yes 3.683  9  12 
       1 19 VAL QG  7 no   75.0  87.8  1.457  1.660  0.203  7 1 yes 1.233  2   3 
       1 21 LEU QD  9 no  100.0  42.4 13.211 31.123 17.912  6 0 yes 5.397 23  34 
       1 24 LEU QD  5 no   35.0  19.0  1.053  5.541  4.488 10 0 yes 2.288 24  46 
       1 38 PHE QB 17 no  100.0 100.0  0.045  0.045  0.000  1 0 no  0.797  0   1 
       1 48 LEU QD  8 no   45.0   4.0  0.240  5.975  5.735  6 0 yes 2.621 23  51 
       1 51 VAL QG 10 no   95.0  32.0  0.086  0.269  0.183  6 4 yes 1.602  1   3 
       1 57 LYS QG 16 no   80.0  91.4  1.054  1.154  0.100  1 0 no  0.812  0   4 
       1 58 GLY QA 11 no   95.0  94.0  3.253  3.461  0.207  5 0 no  0.741  0   4 
       1 63 LEU QD  3 yes  75.0  27.4  2.081  7.584  5.503 17 6 yes 3.439 12  33 
       1 66 VAL QG 15 no  100.0 100.0  0.006  0.006  0.000  1 0 no  0.337  0   0 
       1 68 VAL QG 12 yes 100.0  98.7  1.155  1.170  0.015  3 0 no  0.329  0   0 
       1 76 LEU QD  2 no  100.0  54.0 11.455 21.209  9.754 21 2 yes 2.444 66 154 
       1 77 TYR QD 14 yes  90.0  83.7  7.778  9.288  1.511  1 0 yes 3.469  4   4 
       1 79 LEU QB 13 yes 100.0  94.0  0.222  0.236  0.014  1 0 no  0.423  0   0 
       1 79 LEU QD  4 no   70.0  36.5  1.857  5.092  3.235 12 0 yes 2.710 25  32 
    stop_

save_

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