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
	581254	2moa	19932	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2moa


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        10
    _Stereo_assign_list.Swap_count           5
    _Stereo_assign_list.Swap_percentage      50.0
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  30.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   7.098
    _Stereo_assign_list.Total_e_high_states  13.715
    _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  4 SER QB  8 yes 100.0 97.4 1.311 1.346 0.036  6 0 no  0.308  0  0 
       1  5 ASP QB  9 yes  85.0 99.8 0.400 0.400 0.001  6 2 no  0.088  0  0 
       1  6 PRO QB  3 yes 100.0 89.7 1.001 1.116 0.114  9 4 no  0.039  0  0 
       1  6 PRO QD  1 yes 100.0 36.9 2.924 7.916 4.992 13 6 yes 2.640 20 21 
       1  7 ARG QB  2 no   90.0 36.7 0.487 1.326 0.839 12 4 yes 1.106  1 20 
       1  7 ARG QD  6 no   85.0  0.0 0.000 0.461 0.461  8 4 no  0.091  0  0 
       1  8 CYS QB  7 no   45.0 79.9 0.153 0.192 0.039  6 0 no  0.766  0  7 
       1 10 TRP QB  5 no   70.0  0.5 0.003 0.568 0.565  8 0 yes 0.908  0 18 
       1 11 ARG QG  4 no  100.0  0.0 0.000 0.000 0.000  8 0 no  0.000  0  0 
       1 12 CYS QB 10 yes 100.0 86.6 0.338 0.390 0.052  5 0 no  0.416  0  0 
    stop_

save_

Contact the webmaster for help, if required. Monday, May 20, 2024 12:05:18 PM GMT (wattos1)