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
	423287	2f3v	6907	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2f3v


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        22
    _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          12
    _Stereo_assign_list.Total_e_low_states   0.010
    _Stereo_assign_list.Total_e_high_states  9.381
    _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  7 LEU QD 22 no 100.0 100.0 2.916 2.916 0.000 1 0 no 0.037 0 0 
       1 11 PRO QB 21 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.055 0 0 
       1 18 ILE QG 20 no  25.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0 
       1 24 LYS QB  6 no  83.3  99.9 0.342 0.343 0.000 3 0 no 0.033 0 0 
       1 25 LEU QD  1 no  58.3  99.9 0.243 0.243 0.000 5 0 no 0.025 0 0 
       1 26 MET QB 19 no   8.3  99.6 0.003 0.003 0.000 1 0 no 0.012 0 0 
       1 28 LYS QB 10 no 100.0   0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 
       1 28 LYS QG 18 no 100.0   0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 
       1 32 MET QB  5 no  83.3  99.5 0.074 0.074 0.000 3 0 no 0.049 0 0 
       1 32 MET QG  9 no  16.7 100.0 0.006 0.006 0.000 2 0 no 0.004 0 0 
       1 34 PHE QB 17 no  25.0  99.9 0.278 0.278 0.000 1 0 no 0.045 0 0 
       1 37 LEU QB 16 no  83.3  99.9 1.724 1.725 0.001 1 0 no 0.089 0 0 
       1 39 VAL QG 15 no  25.0 100.0 0.076 0.076 0.000 1 0 no 0.009 0 0 
       1 71 LYS QB  4 no  25.0  97.7 0.131 0.134 0.003 3 0 no 0.137 0 0 
       1 71 LYS QG  3 no  83.3  99.6 0.570 0.572 0.002 3 0 no 0.123 0 0 
       1 75 GLU QB  8 no 100.0   0.0 0.000 0.000 0.000 2 0 no 0.028 0 0 
       1 76 PHE QB 14 no  66.7 100.0 0.905 0.905 0.000 1 0 no 0.040 0 0 
       1 77 ASP QB 13 no   8.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 
       1 84 LYS QB  7 no 100.0   0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 
       1 87 ARG QB  2 no  83.3  99.8 1.027 1.029 0.002 3 0 no 0.127 0 0 
       1 93 TYR QB 12 no  16.7  99.8 0.069 0.069 0.000 1 0 no 0.037 0 0 
       1 95 ASP QB 11 no  83.3 100.0 0.998 0.998 0.000 1 0 no 0.037 0 0 
    stop_

save_

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