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
	374004	1e4u	4621	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1e4u


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        21
    _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          30
    _Stereo_assign_list.Total_e_low_states   0.011
    _Stereo_assign_list.Total_e_high_states  25.282
    _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 GLU QB 21 no  36.7 100.0  0.008  0.008 0.000  1  0 no 0.000 0 0 
       1 12 VAL QG  6 no 100.0  99.8  1.150  1.152 0.002 11  4 no 0.189 0 0 
       1 14 CYS QB  5 no 100.0 100.0  0.875  0.875 0.000 11  2 no 0.041 0 0 
       1 16 LEU QD  2 no 100.0  99.9  2.763  2.765 0.003 12  2 no 0.073 0 0 
       1 21 LEU QD  1 no 100.0 100.0 10.439 10.440 0.002 29 10 no 0.076 0 0 
       1 25 ASP QB  3 no  50.0  99.5  0.017  0.017 0.000 12  4 no 0.025 0 0 
       1 27 ASN QB 13 no  60.0  99.0  0.064  0.065 0.001  3  0 no 0.112 0 0 
       1 28 PHE QB 12 no 100.0   0.0  0.000  0.000 0.000  3  0 no 0.000 0 0 
       1 30 PRO QD 20 no 100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1 31 CYS QB 15 no  90.0 100.0  0.307  0.307 0.000  2  0 no 0.008 0 0 
       1 33 CYS QB 19 no 100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1 35 TYR QB 14 no   3.3  86.6  0.003  0.003 0.000  2  0 no 0.059 0 0 
       1 39 ARG QB 18 no 100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1 41 CYS QB  7 no  53.3  97.6  0.020  0.021 0.000 10  2 no 0.059 0 0 
       1 42 TRP QB  8 no  86.7 100.0  0.033  0.033 0.000  8  0 no 0.000 0 0 
       1 52 LEU QD  4 no 100.0 100.0  9.490  9.491 0.001 11  0 no 0.061 0 0 
       1 53 CYS QB 11 no  80.0 100.0  0.031  0.031 0.000  3  0 no 0.020 0 0 
       1 56 CYS QB 17 no 100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1 60 TYR QB 10 no  40.0  99.7  0.039  0.039 0.000  3  0 no 0.035 0 0 
       1 64 PRO QD 16 no 100.0 100.0  0.000  0.000 0.000  1  0 no 0.041 0 0 
       1 66 VAL QG  9 no  43.3  94.2  0.033  0.035 0.002  3  0 no 0.179 0 0 
    stop_

save_

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