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
	382101	1jc2	5071	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1jc2


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   0.005
    _Stereo_assign_list.Total_e_high_states  2.869
    _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 14 ASN QB 19 no  96.7 100.0 0.456 0.456 0.000  6 0 no 0.000 0 0 
       1 15 CYS QB 10 no  36.7 100.0 0.037 0.037 0.000  8 0 no 0.000 0 0 
       1 19 PHE QB  3 no  96.7 100.0 0.576 0.576 0.000 13 0 no 0.007 0 0 
       1 20 ASP QB 20 no  90.0 100.0 0.464 0.464 0.000  5 0 no 0.072 0 0 
       1 26 PHE QB  4 no 100.0 100.0 0.195 0.195 0.000 13 4 no 0.034 0 0 
       1 28 ASP QB 17 no 100.0  99.9 0.165 0.165 0.000  7 0 no 0.060 0 0 
       1 32 LEU QB  7 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.028 0 0 
       1 34 GLU QB 21 no 100.0  93.3 0.033 0.035 0.002  4 0 no 0.109 0 0 
       1 36 LEU QB  9 no 100.0 100.0 0.033 0.033 0.000  9 0 no 0.000 0 0 
       1 41 GLU QB 16 no 100.0   0.0 0.000 0.000 0.000  7 0 no 0.000 0 0 
       1 47 ASP QB  8 no 100.0  99.1 0.066 0.067 0.001 10 0 no 0.067 0 0 
       1 50 ASP QB 15 no  46.7  99.7 0.011 0.011 0.000  7 0 no 0.028 0 0 
       1 52 MET QB  6 no  43.3 100.0 0.008 0.008 0.000 12 0 no 0.005 0 0 
       1 54 ASP QB 14 no  23.3 100.0 0.004 0.004 0.000  7 0 no 0.000 0 0 
       1 55 SER QB  1 no  63.3  98.1 0.005 0.005 0.000 14 0 no 0.036 0 0 
       1 59 ASN QB 13 no 100.0  99.8 0.533 0.534 0.001  7 0 no 0.058 0 0 
       1 62 ARG QB  2 no  86.7  99.8 0.037 0.037 0.000 14 4 no 0.034 0 0 
       1 64 ASP QB 12 no 100.0  99.9 0.062 0.062 0.000  7 0 no 0.024 0 0 
       1 66 ASP QB 11 no  83.3 100.0 0.010 0.010 0.000  7 0 no 0.006 0 0 
       1 69 LEU QB  5 no  86.7 100.0 0.128 0.128 0.000 12 0 no 0.000 0 0 
       1 76 GLN QB 18 no  60.0 100.0 0.040 0.040 0.000  6 0 no 0.000 0 0 
    stop_

save_

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