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
	631859	6b7g	27271	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_6b7g


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _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   1.049
    _Stereo_assign_list.Total_e_high_states  132.850
    _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  9 LEU QD 11 no 100.0  98.0  9.765  9.960 0.195 12 0 no 0.435 0 0 
       1 10 VAL QG 10 no 100.0  97.6  3.766  3.859 0.092 13 2 no 0.325 0 0 
       1 16 LEU QD 12 no 100.0  99.9 13.044 13.052 0.008  8 1 no 0.153 0 0 
       1 25 LEU QD  9 no 100.0  95.8  5.311  5.544 0.232 13 0 no 0.472 0 0 
       1 26 GLN QE 14 no  70.0  99.0  0.070  0.071 0.001  6 1 no 0.046 0 0 
       1 27 GLN QE 19 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 29 VAL QG  1 no 100.0  99.8 19.232 19.272 0.040 49 5 no 0.238 0 0 
       1 30 ASN QD 15 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 42 ASN QD 18 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 49 LEU QD  7 no 100.0 100.0 23.484 23.490 0.006 17 2 no 0.118 0 0 
       1 52 LEU QD  6 no 100.0  95.5  3.485  3.650 0.165 18 0 no 0.429 0 0 
       1 57 VAL QG  4 no 100.0  99.5  6.577  6.613 0.036 24 0 no 0.361 0 0 
       1 60 LEU QD 13 no 100.0 100.0  6.396  6.397 0.001  7 0 no 0.063 0 0 
       1 61 GLN QE 17 no 100.0 100.0  0.000  0.000 0.000  3 0 no 0.007 0 0 
       2 19 ASN QD 16 no 100.0   0.0  0.000  0.000 0.000  3 0 no 0.000 0 0 
       2 20 LEU QD  2 no 100.0  99.6  9.355  9.394 0.039 30 2 no 0.258 0 0 
       2 22 VAL QG  3 no 100.0  98.6 14.690 14.904 0.214 26 3 no 0.324 0 0 
       2 26 LEU QD  5 no 100.0 100.0  7.616  7.616 0.000 19 2 no 0.056 0 0 
       2 29 LEU QD  8 no 100.0  99.8  8.924  8.938 0.014 17 3 no 0.154 0 0 
       2 31 PRO QD 20 no  40.0  95.4  0.085  0.089 0.004  1 1 no 0.154 0 0 
    stop_

save_

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