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
	619725	5u9b	30210	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_5u9b


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          20
    _Stereo_assign_list.Total_e_low_states   0.029
    _Stereo_assign_list.Total_e_high_states  53.449
    _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 PRO QD   9 no   5.0 100.0  0.012  0.012 0.000  2 0 no 0.010 0 0 
       1 14 LEU QD   1 no 100.0 100.0 11.050 11.052 0.002 31 2 no 0.070 0 0 
       1 16 LEU QB  20 no 100.0   0.0  0.000  0.000 0.000  1 0 no 0.000 0 0 
       1 16 LEU QD   4 no 100.0  99.9  1.274  1.275 0.001  8 0 no 0.052 0 0 
       1 18 VAL QG   6 no  35.0 100.0  0.083  0.083 0.000  4 0 no 0.000 0 0 
       1 48 GLY QA  19 no 100.0   0.0  0.000  0.000 0.000  1 0 no 0.000 0 0 
       1 49 ARG QD  18 no  80.0  99.9  0.407  0.407 0.000  1 0 no 0.084 0 0 
       1 50 VAL QG   3 no 100.0  99.3  1.370  1.380 0.009  8 0 no 0.121 0 0 
       1 54 PHE QB   8 no  85.0  50.9  0.000  0.000 0.000  3 1 no 0.034 0 0 
       1 54 PHE QD  10 no  65.0  99.9  2.359  2.363 0.004  2 1 no 0.119 0 0 
       1 57 LEU QB  17 no  10.0 100.0  0.000  0.000 0.000  1 0 no 0.000 0 0 
       1 58 LYS QB  16 no  80.0 100.0  1.902  1.902 0.000  1 0 no 0.024 0 0 
       1 68 TYR QD  15 no 100.0 100.0 10.520 10.520 0.000  1 0 no 0.000 0 0 
       1 68 TYR QE   5 no 100.0 100.0 21.737 21.737 0.000  5 1 no 0.046 0 0 
       1 71 PRO QD  14 no 100.0   0.0  0.000  0.000 0.000  1 0 no 0.000 0 0 
       1 72 PRO QB  13 no  90.0 100.0  1.125  1.125 0.001  1 0 no 0.047 0 0 
       1 72 PRO QG  12 no 100.0   0.0  0.000  0.000 0.000  1 0 no 0.000 0 0 
       1 79 LEU QB  11 no  95.0 100.0  0.040  0.040 0.000  1 0 no 0.000 0 0 
       1 82 ASN QB   7 no 100.0  99.8  0.650  0.651 0.001  3 0 no 0.063 0 0 
       1 87 LEU QD   2 no 100.0  98.8  0.811  0.820 0.010 16 3 no 0.118 0 0 
       2 10 U   Q5' 21 no  60.0  98.1  0.080  0.081 0.002  1 1 no 0.115 0 0 
    stop_

save_

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