NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	cing	in_recoord	in_dress	stage	program	type	subtype	subsubtype
	369710	1bf9	cing	recoord	dress	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1bf9


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      21.1
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          23
    _Stereo_assign_list.Total_e_low_states   0.746
    _Stereo_assign_list.Total_e_high_states  26.820
    _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  5 GLN QB  2 no   91.3  73.7 0.434 0.589 0.155 17 6 no 0.132 0 0 
       1  5 GLN QE 18 yes  95.7  99.1 0.441 0.445 0.004  6 2 no 0.132 0 0 
       1 10 PRO QB 10 no   95.7  96.4 1.504 1.560 0.057 11 2 no 0.174 0 0 
       1 11 CYS QB  6 no  100.0  99.8 1.392 1.394 0.002 13 6 no 0.096 0 0 
       1 12 GLN QB 14 no  100.0  99.9 0.532 0.532 0.000  8 2 no 0.043 0 0 
       1 12 GLN QE 17 yes 100.0 100.0 1.261 1.261 0.000  6 2 no 0.024 0 0 
       1 13 ASN QD 13 yes 100.0  99.9 0.771 0.772 0.000  8 2 no 0.043 0 0 
       1 15 GLY QA  9 no  100.0  99.9 3.445 3.450 0.004 12 4 no 0.102 0 0 
       1 20 GLN QE 16 no  100.0 100.0 0.050 0.050 0.000  6 0 no 0.594 0 2 
       1 24 TYR QB  1 no  100.0  99.9 4.210 4.214 0.004 17 4 no 0.097 0 0 
       1 26 CYS QB  3 no   60.9  93.5 0.572 0.612 0.040 16 3 no 0.195 0 0 
       1 27 PHE QB 11 no  100.0 100.0 2.203 2.204 0.001 10 0 no 0.081 0 0 
       1 28 CYS QB  8 no  100.0  99.7 1.005 1.008 0.003 12 1 no 0.102 0 0 
       1 29 LEU QD  7 no  100.0 100.0 3.752 3.752 0.000 12 0 no 0.027 0 0 
       1 30 PRO QB 15 no  100.0 100.0 1.129 1.129 0.000  6 0 no 0.013 0 0 
       1 32 PHE QB  5 no  100.0  99.9 0.912 0.913 0.000 13 0 no 0.066 0 0 
       1 36 ASN QD 19 yes 100.0  99.9 0.127 0.127 0.000  5 2 no 0.026 0 0 
       1 38 GLU QB 12 no  100.0  70.5 1.136 1.610 0.474  9 2 no 0.041 0 0 
       1 41 LYS QB  4 no  100.0 100.0 1.199 1.199 0.000 13 0 no 0.056 0 0 
    stop_

save_

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