NMR Restraints Grid

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

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	449603	2p7r	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2p7r


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        9
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      44.4
    _Stereo_assign_list.Deassign_count       5
    _Stereo_assign_list.Deassign_percentage  55.6
    _Stereo_assign_list.Model_count          11
    _Stereo_assign_list.Total_e_low_states   14.510
    _Stereo_assign_list.Total_e_high_states  47.939
    _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 CYS QB 5 yes 100.0 31.7  1.468  4.632 3.164  7 3 yes 2.095 12 13 
       1 2 PRO QB 6 no  100.0 96.1  1.784  1.856 0.072  6 4 no  0.184  0  0 
       1 2 PRO QD 3 no   81.8 42.7  1.371  3.211 1.841  9 6 yes 1.596  2  4 
       1 2 PRO QG 7 yes  81.8 87.0  3.005  3.456 0.451  5 4 no  0.860  0  2 
       1 3 PHE QB 2 no  100.0 67.6  7.665 11.338 3.673  9 4 yes 2.320 10 11 
       1 3 PHE QD 1 yes  90.9 72.2 12.346 17.111 4.764 10 7 yes 2.062  7 41 
       1 3 PHE QE 9 no   72.7 87.6  0.792  0.905 0.113  3 2 yes 1.182  8  9 
       1 4 VAL QG 4 no  100.0 93.4  4.646  4.976 0.330  8 3 no  0.776  0  4 
       1 5 CYS QB 8 yes 100.0 77.2  0.351  0.455 0.104  4 1 no  0.546  0  1 
    stop_

save_

Contact the webmaster for help, if required. Thursday, July 4, 2024 12:07:31 PM GMT (wattos1)