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
	428475	2i9o	7284	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2i9o


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      6.3
    _Stereo_assign_list.Deassign_count       4
    _Stereo_assign_list.Deassign_percentage  25.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   1.732
    _Stereo_assign_list.Total_e_high_states  5.792
    _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  3 LYS QB 11 no   55.0   0.6 0.000 0.069 0.068  5 0 no  0.554 0  1 
       1  6 TYR QB  3 no   65.0  80.2 0.217 0.270 0.054  9 0 no  0.671 0  2 
       1  8 GLY QA 16 no   30.0 100.0 0.086 0.086 0.000  1 0 no  0.000 0  0 
       1  9 ILE QG  6 no   70.0  75.1 0.417 0.555 0.139  7 0 no  0.846 0  2 
       1 11 TYR QB 10 no   65.0  80.3 0.270 0.336 0.066  5 0 yes 1.143 2  7 
       1 12 GLU QB 12 no   35.0 100.0 0.028 0.028 0.000  4 0 no  0.002 0  0 
       1 21 SER QB 13 no   55.0  31.9 0.071 0.223 0.152  3 0 yes 1.239 2  4 
       1 24 GLU QG  9 no   65.0  53.7 0.062 0.115 0.053  5 0 no  0.265 0  0 
       1 29 ARG QB  4 yes  80.0  77.9 2.193 2.815 0.622  8 0 yes 1.517 7 10 
       1 29 ARG QG  7 no   65.0  25.2 0.099 0.392 0.293  6 0 yes 1.189 1  9 
       1 30 ILE QG  1 no  100.0  76.4 0.108 0.142 0.033 11 0 no  0.250 0  0 
       1 32 GLU QB  8 no   90.0  76.9 0.191 0.249 0.058  5 0 no  0.647 0  1 
       1 32 GLU QG  5 no   25.0  74.2 0.249 0.336 0.086  7 0 no  0.290 0  0 
       1 34 MET QG  2 no   40.0  39.5 0.066 0.166 0.101 10 0 no  0.577 0  1 
       1 36 LYS QB 14 no   90.0  10.2 0.001 0.006 0.005  2 0 no  0.303 0  0 
       1 36 LYS QG 15 no   55.0  60.7 0.002 0.004 0.001  1 0 no  0.123 0  0 
    stop_

save_

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