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
	548069	2lti	18481	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2lti


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      11.1
    _Stereo_assign_list.Deassign_count       11
    _Stereo_assign_list.Deassign_percentage  61.1
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   28.181
    _Stereo_assign_list.Total_e_high_states  30.580
    _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  1 GLY QA  2 no  95.0  10.2 0.581 5.675 5.094 6 0 yes 4.595 21 25 
       1  2 LEU QB 16 no  90.0  56.8 0.039 0.069 0.030 2 0 no  0.570  0  2 
       1  2 LEU QD 18 no  15.0 100.0 0.000 0.000 0.000 1 0 no  0.000  0  0 
       1  3 SER QB  8 no  80.0   9.3 0.049 0.525 0.476 4 0 no  0.822  0 17 
       1  4 GLN QB 15 no  65.0   6.1 0.045 0.740 0.695 2 0 yes 1.259  5 16 
       1  5 GLY QA  7 no  45.0  25.7 0.009 0.033 0.025 4 0 no  0.305  0  0 
       1  7 GLU QB 14 no  30.0   9.0 0.002 0.025 0.023 2 0 no  0.406  0  0 
       1 11 GLY QA  4 no  45.0  14.4 0.080 0.555 0.475 5 0 no  0.955  0 14 
       1 12 GLN QB 13 yes 80.0  29.7 0.177 0.595 0.419 2 0 yes 1.205  4 10 
       1 14 TYR QB  3 yes 75.0  45.0 0.372 0.826 0.454 5 0 yes 1.317  2 11 
       1 14 TYR QD  1 no  10.0   0.0 0.000 4.724 4.724 6 0 yes 2.787 21 40 
       1 14 TYR QE 12 no   0.0   0.0 0.000 0.788 0.788 2 0 yes 2.599  4  4 
       1 16 GLU QB 11 no  85.0   8.3 0.741 8.916 8.175 2 0 yes 4.726 20 26 
       1 17 GLU QB  6 no  55.0   1.5 0.018 1.170 1.152 4 0 yes 1.386  8 27 
       1 19 ARG QG 10 no  55.0   8.2 0.094 1.145 1.051 2 0 yes 2.186  9 15 
       1 21 ASN QB 17 no  60.0   1.8 0.071 4.037 3.966 1 0 yes 3.270 18 20 
       1 22 GLN QB  5 no  65.0   5.0 0.030 0.602 0.571 4 0 yes 1.201  1 18 
       1 23 ASP QB  9 no  65.0  58.9 0.090 0.153 0.063 2 0 no  0.555  0  2 
    stop_

save_

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